Entering Gaussian System, Link 0=g09 Initial command: /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26849.inp" -scrdir="/scratch/" Entering Link 1 = /mnt/data/applications/G09/g09/l1.exe PID= 26850. 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 29-Apr-2016 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=8GB %chk=red1_m1IRC2r_H25C22OSiP_m062xdef2tzvp_373diosmd.chk ---------------------------------------------------------------------- #p irc=(stepsize=20,maxcyc=300,reverse,recalc=20,maxpoints=5000,calcfc ,lqa) rm062x/def2tzvp scrf=(solvent=1,4-dioxane,smd,read) pop=(nbo,sav enbos) geom=connectivity empiricaldispersion=gd3 int=grid=ultrafine sc f=(save,xqc) temperature=373.15 ---------------------------------------------------------------------- 1/6=300,10=4,14=-1,18=10,22=2,26=4,38=1,39=20,40=2,42=5000,44=3,45=2,57=2,71=20,112=373150/1,23; 2/12=2,17=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=31,74=-55,75=-5,116=1,124=31,140=1/1,2,3; 4//1; 5/5=2,8=3,13=1,36=1,38=5,53=31/2,8; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1,40=1,73=1/1,7; 7/10=1,18=20,25=1/1,2,3,16; 1/6=300,10=4,14=-1,18=10,22=2,26=4,39=20,42=5000,44=3,45=2,71=20/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=44,7=101,11=2,16=1,25=1,30=1,70=32205,71=2,72=31,74=-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=1,36=1,38=5,53=31/2,8; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,18=20,25=1/1,2,3,16; 1/6=300,14=-1,18=10,22=2,26=4,39=20,42=5000,44=3,45=2,71=20/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1,40=1,73=1/1,7; 99/5=20,9=1/99; Leave Link 1 at Fri Apr 29 11:28:34 2016, MaxMem= 1073741824 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l101.exe) -------------------------------------------------------------------- ProjRed - IRC2r - CAT1H2SiPh2 - Dioxane - MauroFianchini - 26/3/2016 -------------------------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 P 0.37161 1.65942 -0.12781 C 1.85089 0.73202 0.40535 C 2.14741 0.56689 1.75419 C 2.62755 0.07709 -0.54519 C 3.22396 -0.21528 2.14695 C 3.68684 -0.72916 -0.15381 C 3.9923 -0.86847 1.19297 O -0.4214 0.85687 -1.36436 Si -1.22985 -0.58766 -1.33783 H -0.49418 0.9295 0.78459 C 1.16035 2.8061 -1.44673 C 0.12003 3.14904 0.97427 C -0.12234 -1.96539 -0.74195 C 0.51422 -2.79722 -1.66512 C 0.17541 -2.13521 0.61418 C 1.425 -3.76229 -1.25359 C 1.08713 -3.09272 1.03071 C 1.71459 -3.9065 0.09497 H 0.30011 -2.68968 -2.72329 H -0.30183 -1.50027 1.35406 H 1.9086 -4.39853 -1.9843 H 1.31486 -3.20157 2.08367 H 2.429 -4.65295 0.41944 H -0.95139 3.37257 0.90873 H 0.30623 2.84604 2.00562 C 0.86359 4.24759 -1.05421 C 0.95014 4.31201 0.47308 H 4.82213 -1.49269 1.49927 H 1.52668 1.03666 2.50854 H 2.38951 0.18048 -1.59831 H 1.54789 4.9535 -1.52708 H -0.14966 4.52179 -1.36505 H 1.9913 4.18847 0.78519 H 2.24048 2.64281 -1.4099 H 0.81887 2.56076 -2.44845 H 3.45465 -0.32568 3.19907 H 4.27079 -1.25155 -0.90089 C -2.76661 -0.45316 -0.28395 C -3.33764 -1.58013 0.3106 C -3.39965 0.77927 -0.10304 C -4.50215 -1.48126 1.06091 H -2.86373 -2.54928 0.19501 C -4.56278 0.88454 0.64526 H -2.97545 1.67185 -0.55134 C -5.11566 -0.2482 1.22869 H -4.9287 -2.36583 1.51706 H -5.03892 1.84835 0.77538 H -6.02275 -0.1683 1.81453 H -1.57594 -0.86294 -2.74765 H 0.60099 5.2702 0.86049 NAtoms= 50 NQM= 50 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 12 12 12 AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 NucSpn= 1 1 1 1 1 1 1 0 0 0 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 0.0000000 0.0000000 0.0000000 AtZNuc= 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 6.0000000 6.0000000 6.0000000 Atom 41 42 43 44 45 46 47 48 49 50 IAtWgt= 12 1 12 1 12 1 1 1 1 1 AtmWgt= 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 0 1 0 1 0 1 1 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= 0.0000000 2.7928460 0.0000000 2.7928460 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 AtZNuc= 6.0000000 1.0000000 6.0000000 1.0000000 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 Leave Link 101 at Fri Apr 29 11:28:34 2016, MaxMem= 1073741824 cpu: 0.7 (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 = Reverse Maximum points per path =5000 Step size = 0.200 bohr Integration scheme = LQA Initial Hessian = CalcFC Hessian evaluation = Analytic every 20 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 Fri Apr 29 11:28:34 2016, MaxMem= 1073741824 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 0.371612 1.659419 -0.127806 2 6 0 1.850891 0.732024 0.405353 3 6 0 2.147410 0.566886 1.754185 4 6 0 2.627545 0.077090 -0.545194 5 6 0 3.223960 -0.215275 2.146947 6 6 0 3.686838 -0.729163 -0.153808 7 6 0 3.992301 -0.868472 1.192968 8 8 0 -0.421398 0.856866 -1.364363 9 14 0 -1.229850 -0.587664 -1.337826 10 1 0 -0.494175 0.929497 0.784592 11 6 0 1.160347 2.806099 -1.446731 12 6 0 0.120032 3.149040 0.974270 13 6 0 -0.122340 -1.965389 -0.741947 14 6 0 0.514217 -2.797218 -1.665122 15 6 0 0.175409 -2.135206 0.614178 16 6 0 1.425000 -3.762290 -1.253588 17 6 0 1.087127 -3.092724 1.030712 18 6 0 1.714588 -3.906495 0.094969 19 1 0 0.300112 -2.689683 -2.723286 20 1 0 -0.301827 -1.500268 1.354057 21 1 0 1.908604 -4.398535 -1.984298 22 1 0 1.314857 -3.201570 2.083674 23 1 0 2.428995 -4.652952 0.419443 24 1 0 -0.951392 3.372571 0.908727 25 1 0 0.306230 2.846041 2.005620 26 6 0 0.863587 4.247592 -1.054213 27 6 0 0.950137 4.312011 0.473075 28 1 0 4.822128 -1.492690 1.499272 29 1 0 1.526683 1.036658 2.508537 30 1 0 2.389508 0.180475 -1.598305 31 1 0 1.547894 4.953503 -1.527080 32 1 0 -0.149657 4.521792 -1.365049 33 1 0 1.991304 4.188468 0.785189 34 1 0 2.240482 2.642811 -1.409902 35 1 0 0.818874 2.560763 -2.448449 36 1 0 3.454652 -0.325677 3.199070 37 1 0 4.270790 -1.251547 -0.900886 38 6 0 -2.766605 -0.453160 -0.283952 39 6 0 -3.337639 -1.580133 0.310604 40 6 0 -3.399647 0.779270 -0.103043 41 6 0 -4.502154 -1.481262 1.060907 42 1 0 -2.863730 -2.549283 0.195009 43 6 0 -4.562785 0.884537 0.645264 44 1 0 -2.975452 1.671852 -0.551340 45 6 0 -5.115664 -0.248203 1.228690 46 1 0 -4.928701 -2.365826 1.517056 47 1 0 -5.038920 1.848349 0.775383 48 1 0 -6.022752 -0.168297 1.814533 49 1 0 -1.575943 -0.862937 -2.747654 50 1 0 0.600987 5.270202 0.860491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.825537 0.000000 3 C 2.808732 1.390878 0.000000 4 C 2.786972 1.391283 2.399494 0.000000 5 C 4.101813 2.411606 1.387443 2.772871 0.000000 6 C 4.086162 2.412142 2.773088 1.387562 2.402459 7 C 4.609129 2.787035 2.403922 2.403717 1.388197 8 O 1.673926 2.882842 4.050704 3.251944 5.173724 9 Si 3.013007 3.777726 4.722224 3.993702 5.667340 10 H 1.454250 2.383727 2.837176 3.498580 4.122019 11 C 1.917431 2.865110 4.029173 3.226907 5.128520 12 C 1.869983 3.026798 3.374322 4.246560 4.725268 13 C 3.709500 3.533550 4.218395 3.431079 4.754612 14 C 4.716491 4.304546 5.067166 3.739257 5.342378 15 C 3.871462 3.327440 3.534078 3.500195 3.915250 16 C 5.636660 4.809608 5.320746 4.085190 5.232706 17 C 4.943378 3.950077 3.878190 3.860581 3.753898 18 C 5.729975 4.650890 4.790769 4.136695 4.484855 19 H 5.065206 4.888903 5.836566 4.220908 6.196027 20 H 3.554302 3.243048 3.229859 3.830983 3.835499 21 H 6.519794 5.660071 6.220023 4.755956 6.024700 22 H 5.423059 4.310134 3.873367 4.402693 3.544945 23 H 6.661707 5.415937 5.395140 4.831485 4.827962 24 H 2.399923 3.883126 4.264885 5.077684 5.642641 25 H 2.442100 3.068534 2.940699 4.422923 4.231404 26 C 2.792653 3.932470 4.804466 4.556724 5.977957 27 C 2.780646 3.692188 4.135295 4.667454 5.335582 28 H 5.691245 3.869659 3.385403 3.385298 2.146023 29 H 2.944881 2.149720 1.083990 3.384958 2.139821 30 H 2.901990 2.146849 3.383358 1.084616 3.857440 31 H 3.767306 4.652633 5.510765 5.090103 6.559263 32 H 3.161593 4.636686 5.536011 5.304752 6.793763 33 H 3.138957 3.480086 3.752223 4.367854 4.771455 34 H 2.470527 2.664214 3.785442 2.735043 4.667661 35 H 2.529397 3.543096 4.837632 3.614181 5.882898 36 H 4.951146 3.390521 2.143185 3.855624 1.082760 37 H 4.926963 3.390682 3.855495 2.142906 3.385114 38 C 3.786262 4.816749 5.416829 5.426441 6.469368 39 C 4.944233 5.681187 6.064600 6.249976 6.949070 40 C 3.872683 5.275305 5.853567 6.084045 7.065674 41 C 5.918658 6.759406 6.992299 7.472659 7.904116 42 H 5.318347 5.747945 6.103529 6.131871 6.805705 43 C 5.054340 6.419973 6.808621 7.332803 8.006125 44 H 3.373777 5.009204 5.725392 5.825537 7.019595 45 C 5.965677 7.083193 7.327534 7.950457 8.390090 46 H 6.855763 7.536274 7.663444 8.204728 8.455029 47 H 5.488652 6.989463 7.365021 7.978469 8.626408 48 H 6.928284 8.049262 8.203395 8.969736 9.252804 49 H 4.125391 4.922250 6.014508 4.837747 6.885903 50 H 3.750613 4.729109 5.031033 5.749026 6.214935 6 7 8 9 10 6 C 0.000000 7 C 1.387991 0.000000 8 O 4.567114 5.384930 0.000000 9 Si 5.059223 5.809874 1.655586 0.000000 10 H 4.594847 4.850560 2.151413 2.710656 0.000000 11 C 4.533529 5.337644 2.511615 4.152412 3.352295 12 C 5.388425 5.584147 3.319098 4.596839 2.310757 13 C 4.047715 4.677328 2.905505 1.865416 3.293774 14 C 4.077554 4.897531 3.783935 2.833906 4.572347 15 C 3.859649 4.063038 3.636385 2.860063 3.141622 16 C 3.940214 4.577210 4.975747 4.139272 5.463541 17 C 3.707830 3.662466 4.859145 4.153755 4.328897 18 C 3.747946 3.952615 5.420488 4.662323 5.361066 19 H 4.681428 5.682087 3.865910 2.945975 5.102408 20 H 4.333325 4.343346 3.600026 2.990035 2.503007 21 H 4.469575 5.186343 5.782082 4.979012 6.467459 22 H 4.092116 3.661340 5.601289 5.001470 4.693179 23 H 4.160157 4.167080 6.454828 5.744711 6.312051 24 H 6.282227 6.519765 3.431706 4.561579 2.488587 25 H 5.373428 5.295765 3.980332 5.032743 2.409294 26 C 5.792199 6.404122 3.639286 5.276610 4.029203 27 C 5.770264 6.050654 4.146723 5.660258 3.691135 28 H 2.145817 1.082628 6.419921 6.744971 5.885647 29 H 3.856485 3.382235 4.338974 5.003139 2.658446 30 H 2.144080 3.385327 2.900591 3.709129 3.815083 31 H 6.225243 6.875259 4.548299 6.201307 5.070158 32 H 6.615008 7.263210 3.674987 5.222461 4.200504 33 H 5.285797 5.453707 4.641258 6.139582 4.098597 34 H 3.878134 4.708812 3.205819 4.741768 3.902512 35 H 4.930944 5.923699 2.369975 3.917058 3.851971 36 H 3.385041 2.146657 6.103040 6.526609 4.795665 37 H 1.082594 2.146748 5.164963 5.557760 5.504787 38 C 6.460653 6.930843 2.895419 1.868250 2.866612 39 C 7.091058 7.417078 4.153184 2.853961 3.822067 40 C 7.245427 7.683462 3.235261 2.846264 3.041748 41 C 8.312688 8.517553 5.291630 4.154565 4.685297 42 H 6.807676 7.129250 4.471966 2.977767 4.250213 43 C 8.443863 8.750001 4.603309 4.148310 4.071243 44 H 7.092885 7.618756 2.801500 2.961604 2.914196 45 C 8.923377 9.129131 5.475512 4.669239 4.789818 46 H 8.927372 9.051595 6.245326 4.999371 5.573211 47 H 9.145809 9.440257 5.184888 4.990874 4.636710 48 H 9.922957 10.058721 6.521618 5.751969 5.729842 49 H 5.868799 6.821574 2.490821 1.477556 4.106069 50 H 6.822291 7.021031 5.047057 6.519138 4.477372 11 12 13 14 15 11 C 0.000000 12 C 2.657275 0.000000 13 C 4.990902 5.400142 0.000000 14 C 5.644674 6.517650 1.396208 0.000000 15 C 5.443707 5.296790 1.398773 2.397553 0.000000 16 C 6.576555 7.377857 2.425879 1.389334 2.774424 17 C 6.398375 6.316492 2.424049 2.771835 1.386207 18 C 6.909627 7.286724 2.800469 2.401938 2.403355 19 H 5.707295 6.913395 2.151458 1.084950 3.385508 20 H 5.341083 4.683830 2.154480 3.385772 1.085505 21 H 7.263306 8.301687 3.404169 2.147185 3.857292 22 H 6.969915 6.556572 3.402619 3.854607 2.143570 23 H 7.792914 8.155380 3.883443 3.384603 3.384615 24 H 3.213801 1.096454 5.648528 6.843903 5.629569 25 H 3.556661 1.090945 5.557217 6.735279 5.173591 26 C 1.523167 2.423723 6.298468 7.079874 6.633041 27 C 2.449003 1.514190 6.483227 7.436602 6.495131 28 H 6.369235 6.628046 5.449245 5.502116 4.773700 29 H 4.348479 2.965603 4.721992 5.757006 3.933861 30 H 2.903052 4.536633 3.412838 3.519636 3.893545 31 H 2.183573 3.398769 7.160809 7.820564 7.531168 32 H 2.160182 2.725728 6.517094 7.355180 6.952599 33 H 2.753707 2.148912 6.683531 7.548882 6.581457 34 H 1.093028 3.230612 5.221551 5.713059 5.584879 35 H 1.086385 3.542521 4.927888 5.423502 5.643213 36 H 6.054364 5.305006 5.569124 6.197987 4.550769 37 H 5.141721 6.333259 4.453585 4.133400 4.455156 38 C 5.234097 4.784521 3.080379 4.262163 3.505904 39 C 6.523736 5.895848 3.405060 4.496842 3.569562 40 C 5.167889 4.377734 4.322279 5.527177 4.667933 41 C 7.532173 6.543073 4.761033 5.858921 4.744134 42 H 6.897001 6.479272 2.955341 3.864206 3.095727 43 C 6.389294 5.212005 5.455638 6.683499 5.618745 44 H 4.380990 3.753877 4.626673 5.778485 5.077406 45 C 7.474955 6.246479 5.636082 6.824015 5.651005 46 H 8.521112 7.496537 5.325838 6.319629 5.188479 47 H 6.654772 5.324109 6.404658 7.640333 6.563835 48 H 8.430883 7.031683 6.676825 7.858192 6.612623 49 H 4.758309 5.729311 2.711314 3.046652 3.998477 50 H 3.421690 2.177979 7.446126 8.453964 7.421715 16 17 18 19 20 16 C 0.000000 17 C 2.404268 0.000000 18 C 1.386817 1.389801 0.000000 19 H 2.139129 3.856726 3.379931 0.000000 20 H 3.859856 2.137677 3.382478 4.289728 0.000000 21 H 1.082875 3.386776 2.145483 2.460391 4.942729 22 H 3.385832 1.082791 2.147476 4.939494 2.457730 23 H 2.144835 2.146758 1.082986 4.273560 4.274378 24 H 7.824902 6.780153 7.794514 7.176956 4.936073 25 H 7.452793 6.068705 7.157570 7.280579 4.436741 26 C 8.032008 7.633945 8.278524 7.157450 6.340020 27 C 8.270502 7.426966 8.262638 7.724181 6.010502 28 H 4.926439 4.090219 4.177957 6.301700 5.126018 29 H 6.098674 4.407831 5.504124 6.539271 3.333507 30 H 4.073635 4.395652 4.475044 3.724106 4.334123 31 H 8.720949 8.455553 9.008795 7.836208 7.305722 32 H 8.433148 8.077757 8.754604 7.352039 6.609228 33 H 8.227507 7.341224 8.129047 7.904334 6.159852 34 H 6.458697 6.339021 6.740520 5.824561 5.591771 35 H 6.463442 6.643676 7.006904 5.283165 5.675121 36 H 5.979629 4.238337 5.048319 7.114348 4.346823 37 H 3.811397 4.154120 3.817675 4.599528 5.104455 38 C 5.427715 4.852514 5.670114 4.511889 3.139210 39 C 5.467288 4.731283 5.566278 4.865061 3.211126 40 C 6.725083 6.033977 6.939092 5.708548 4.112897 41 C 6.759521 5.817025 6.742601 6.232348 4.210587 42 H 4.686472 4.074678 4.776299 4.306513 3.001195 43 C 7.813591 6.920165 7.915947 6.911580 4.934110 44 H 7.027591 6.458221 7.316567 5.871086 4.565211 45 C 7.828844 6.826794 7.830758 7.135094 4.975581 46 H 7.070792 6.079070 6.966296 6.739872 4.709960 47 H 8.796491 7.874506 8.898936 7.831965 5.829936 48 H 8.820383 7.727679 8.763416 8.180941 5.891958 49 H 4.432171 5.132245 5.307669 2.618621 4.342073 50 H 9.313122 8.378773 9.275662 8.734630 6.848207 21 22 23 24 25 21 H 0.000000 22 H 4.281782 0.000000 23 H 2.472550 2.473354 0.000000 24 H 8.771503 7.052355 8.722123 0.000000 25 H 8.424425 6.131641 7.953426 1.749863 0.000000 26 C 8.758575 8.095677 9.156519 2.812996 3.411388 27 C 9.101151 7.692916 9.086279 2.165214 2.216389 28 H 5.391458 3.944965 4.108573 7.573179 6.282858 29 H 7.062064 4.264734 6.127817 3.762544 2.239709 30 H 4.620345 5.113714 5.237832 5.257024 4.943032 31 H 9.370153 8.921719 9.841203 3.831309 4.296870 32 H 9.175628 8.584219 9.695864 2.670870 3.791752 33 H 9.022944 7.533678 8.859800 3.056208 2.476093 34 H 7.072526 6.871582 7.523975 4.012063 3.930448 35 H 7.059375 7.347831 7.928113 3.881173 4.492540 36 H 6.770948 3.754143 5.244388 6.191602 4.625654 37 H 4.081328 4.631169 4.087179 7.206133 6.399667 38 C 6.349389 5.460562 6.717684 4.399284 5.056598 39 C 6.382243 5.236273 6.535146 5.530027 5.978451 40 C 7.650249 6.546401 7.984679 3.707134 4.738304 41 C 7.673433 6.151677 7.649308 6.015876 6.537476 42 H 5.562759 4.631752 5.699889 6.263768 6.514329 43 C 8.758100 7.301505 8.921870 4.393391 5.422672 44 H 7.921930 7.007160 8.375775 3.020109 4.322754 45 C 8.768631 7.127761 8.773743 5.527526 6.290859 46 H 7.946076 6.324677 7.782762 7.008441 7.403158 47 H 9.742047 8.220936 9.907743 4.364507 5.574899 48 H 9.758711 7.944412 9.669045 6.251154 7.012757 49 H 5.022473 6.096528 6.358793 5.630161 6.316067 50 H 10.163029 8.589337 10.099759 2.452185 2.697176 26 27 28 29 30 26 C 0.000000 27 C 1.531094 0.000000 28 H 7.425710 7.052655 0.000000 29 H 4.841795 3.899160 4.275064 0.000000 30 H 4.377889 4.840660 4.279264 4.282951 0.000000 31 H 1.090958 2.183906 7.837909 5.623907 4.847183 32 H 1.094746 2.152267 8.312459 5.473659 5.034759 33 H 2.158389 1.093941 6.387412 3.622114 4.680130 34 H 2.144219 2.827865 5.677196 4.294578 2.474026 35 H 2.188900 3.408724 6.931163 5.234081 2.975804 36 H 6.761570 5.933953 2.474111 2.459646 4.940195 37 H 6.470941 6.623268 2.474446 4.938641 2.465016 38 C 5.989045 6.090494 7.864438 5.333842 5.358593 39 C 7.312688 7.288949 8.246355 5.944757 6.288393 40 C 5.577557 5.633187 8.679101 5.581696 6.009050 41 C 8.129248 7.977157 9.334588 6.691968 7.571511 42 H 7.851812 7.854951 7.867014 6.122672 6.185795 43 C 6.606351 6.493808 9.718906 6.369972 7.339188 44 H 4.650327 4.840466 8.661500 5.480469 5.665963 45 C 7.821462 7.626300 10.019065 6.885467 8.031393 46 H 9.159657 8.957909 9.789859 7.364232 8.351366 47 H 6.628980 6.483041 10.436801 6.838846 7.974819 48 H 8.668993 8.396062 10.929997 7.676427 9.084890 49 H 5.910715 6.598050 7.705082 6.392362 4.258464 50 H 2.186500 1.090929 7.997673 4.636363 5.928727 31 32 33 34 35 31 H 0.000000 32 H 1.759064 0.000000 33 H 2.475576 3.052596 0.000000 34 H 2.415100 3.040616 2.696214 0.000000 35 H 2.665632 2.440787 3.805316 1.762464 0.000000 36 H 7.337708 7.571009 5.324069 5.615047 6.868285 37 H 6.805066 7.286099 6.134547 4.421230 5.370697 38 C 7.027964 5.724276 6.732419 5.993640 5.159887 39 C 8.362650 7.085516 7.867631 7.204778 6.483517 40 C 6.627991 5.114838 6.440026 6.082082 5.144955 41 C 9.203638 7.801676 8.624781 8.281064 7.547641 42 H 8.872419 7.733051 8.325681 7.455639 6.830960 43 C 7.656106 6.061904 7.341091 7.321180 6.429856 44 H 5.672915 4.095046 5.726110 5.374557 4.334293 45 C 8.891289 7.358095 8.389859 8.332647 7.525316 46 H 10.236485 8.864822 9.559334 9.222294 8.545825 47 H 7.637371 5.969392 7.409474 7.641749 6.724164 48 H 9.732106 8.160877 9.179654 9.304856 8.510501 49 H 6.714100 5.739442 7.122003 5.352098 4.188842 50 H 2.587939 2.465079 1.763179 3.840028 4.282245 36 37 38 39 40 36 H 0.000000 37 H 4.281700 0.000000 38 C 7.131040 7.109357 0.000000 39 C 7.486796 7.711282 1.396297 0.000000 40 C 7.688060 7.974734 1.397267 2.396191 0.000000 41 C 8.319728 8.992550 2.424411 1.388822 2.771337 42 H 7.341032 7.333927 2.152340 1.084990 3.384569 43 C 8.500932 9.218757 2.424693 2.772648 1.387060 44 H 7.707265 7.821539 2.151927 3.383716 1.085179 45 C 8.794243 9.677154 2.801459 2.403808 2.402900 46 H 8.790449 9.576988 3.402437 2.145768 3.854135 47 H 9.096231 9.954393 3.403315 3.855498 2.145176 48 H 9.579295 10.700651 3.884235 3.385988 3.384621 49 H 7.807628 6.143766 2.766843 3.601511 3.607867 50 H 6.702702 7.687855 6.738494 7.921000 6.091136 41 42 43 44 45 41 C 0.000000 42 H 2.138897 0.000000 43 C 2.402798 3.857543 0.000000 44 H 3.856460 4.288065 2.138072 0.000000 45 C 1.387437 3.381519 1.388942 3.381660 0.000000 46 H 1.082805 2.458774 3.385081 4.939260 2.145329 47 H 3.384664 4.940390 1.082852 2.459521 2.146371 48 H 2.145704 4.274503 2.146428 4.274288 1.082777 49 H 4.842538 3.627868 4.846316 3.634223 5.358996 50 H 8.465488 8.578547 6.778268 5.266147 7.954148 46 47 48 49 50 46 H 0.000000 47 H 4.280362 0.000000 48 H 2.472766 2.472776 0.000000 49 H 5.629157 5.635164 6.408602 0.000000 50 H 9.450791 6.597338 8.623305 7.441312 0.000000 Symmetry turned off by external request. Stoichiometry C22H25OPSi Framework group C1[X(C22H25OPSi)] Deg. of freedom 144 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326974 0.1926792 0.1288613 Leave Link 202 at Fri Apr 29 11:28:34 2016, MaxMem= 1073741824 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. 937 basis functions, 1511 primitive gaussians, 1062 cartesian basis functions 97 alpha electrons 97 beta electrons nuclear repulsion energy 2553.7877731357 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= 50 NActive= 50 NUniq= 50 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= -0.0044325357 Hartrees. Nuclear repulsion after empirical dispersion term = 2553.7833406001 Hartrees. Force inversion solution in PCM. Using the following non-standard input for PCM: tabs=373.15 Eps=2.07913 EpsInf=1.92280 surfacetensionatinterface=32.13 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= 50. 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 : 1,4-Dioxane, Eps= 2.079130 Eps(inf)= 1.922800 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 50 GePol: Total number of spheres = 50 GePol: Number of exposed spheres = 49 ( 98.00%) GePol: Number of points = 3812 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.85D-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) = 6.11% GePol: Cavity surface area = 410.110 Ang**2 GePol: Cavity volume = 526.906 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0095341801 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2553.7738064199 Hartrees. Leave Link 301 at Fri Apr 29 11:28:34 2016, MaxMem= 1073741824 cpu: 0.5 (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= 72010 NPrTT= 221433 LenC2= 62601 LenP2D= 133642. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 937 RedAO= T EigKep= 5.86D-06 NBF= 937 NBsUse= 937 1.00D-06 EigRej= -1.00D+00 NBFU= 937 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= 1043 1043 1043 1043 1043 MxSgAt= 50 MxSgA2= 50. Leave Link 302 at Fri Apr 29 11:28:39 2016, MaxMem= 1073741824 cpu: 18.9 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Apr 29 11:28:39 2016, MaxMem= 1073741824 cpu: 1.2 (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= -1558.86436431199 JPrj=0 DoOrth=F DoCkMO=F. Leave Link 401 at Fri Apr 29 11:29:29 2016, MaxMem= 1073741824 cpu: 196.2 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 3402318 IEndB= 3402318 NGot= 1073741824 MDV= 1071472637 LenX= 1071472637 LenY= 1070343731 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= 43594032. Iteration 1 A*A^-1 deviation from unit magnitude is 1.15D-14 for 3336. Iteration 1 A*A^-1 deviation from orthogonality is 9.25D-15 for 2473 802. Iteration 1 A^-1*A deviation from unit magnitude is 9.33D-15 for 3002. Iteration 1 A^-1*A deviation from orthogonality is 1.20D-14 for 2481 2443. E= -1558.63978701655 DIIS: error= 2.41D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1558.63978701655 IErMin= 1 ErrMin= 2.41D-02 ErrMax= 2.41D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.52D-01 BMatP= 9.52D-01 IDIUse=3 WtCom= 7.59D-01 WtEn= 2.41D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.311 Goal= None Shift= 0.000 GapD= 0.311 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=2.10D-03 MaxDP=1.21D-01 OVMax= 1.70D-01 Cycle 2 Pass 1 IDiag 1: RMSU= 1.03D-03 CP: 9.66D-01 E= -1559.04081559340 Delta-E= -0.401028576853 Rises=F Damp=T DIIS: error= 7.40D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1559.04081559340 IErMin= 2 ErrMin= 7.40D-03 ErrMax= 7.40D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.44D-02 BMatP= 9.52D-01 IDIUse=3 WtCom= 9.26D-01 WtEn= 7.40D-02 Coeff-Com: -0.913D-01 0.109D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.846D-01 0.108D+01 Gap= 0.305 Goal= None Shift= 0.000 RMSDP=1.11D-03 MaxDP=7.56D-02 DE=-4.01D-01 OVMax= 9.57D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 1.06D-03 CP: 9.31D-01 1.27D+00 E= -1559.43245774309 Delta-E= -0.391642149685 Rises=F Damp=F DIIS: error= 2.55D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1559.43245774309 IErMin= 3 ErrMin= 2.55D-03 ErrMax= 2.55D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.55D-02 BMatP= 6.44D-02 IDIUse=3 WtCom= 9.74D-01 WtEn= 2.55D-02 Coeff-Com: -0.884D-01 0.342D+00 0.746D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.862D-01 0.333D+00 0.753D+00 Gap= 0.271 Goal= None Shift= 0.000 RMSDP=1.99D-04 MaxDP=1.34D-02 DE=-3.92D-01 OVMax= 1.81D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 1.74D-04 CP: 9.30D-01 1.33D+00 9.33D-01 E= -1559.44348592062 Delta-E= -0.011028177531 Rises=F Damp=F DIIS: error= 1.12D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1559.44348592062 IErMin= 4 ErrMin= 1.12D-03 ErrMax= 1.12D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.44D-03 BMatP= 1.55D-02 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.12D-02 Coeff-Com: -0.349D-01 0.101D+00 0.353D+00 0.581D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.346D-01 0.996D-01 0.349D+00 0.586D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=6.55D-05 MaxDP=4.72D-03 DE=-1.10D-02 OVMax= 1.02D-02 Cycle 5 Pass 1 IDiag 1: RMSU= 5.46D-05 CP: 9.29D-01 1.33D+00 9.39D-01 7.99D-01 E= -1559.44535134491 Delta-E= -0.001865424289 Rises=F Damp=F DIIS: error= 4.05D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1559.44535134491 IErMin= 5 ErrMin= 4.05D-04 ErrMax= 4.05D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.52D-04 BMatP= 2.44D-03 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.05D-03 Coeff-Com: -0.783D-02 0.149D-01 0.881D-01 0.287D+00 0.618D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.223D-01 0.978D+00 Coeff: -0.780D-02 0.148D-01 0.877D-01 0.286D+00 0.620D+00 Gap= 0.271 Goal= None Shift= 0.000 RMSDP=1.90D-05 MaxDP=1.10D-03 DE=-1.87D-03 OVMax= 2.86D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 1.47D-05 CP: 9.29D-01 1.33D+00 9.41D-01 8.25D-01 8.01D-01 E= -1559.44556834700 Delta-E= -0.000217002092 Rises=F Damp=F DIIS: error= 7.30D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1559.44556834700 IErMin= 6 ErrMin= 7.30D-05 ErrMax= 7.30D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.54D-06 BMatP= 2.52D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.129D-02 0.130D-02 0.164D-01 0.769D-01 0.218D+00 0.689D+00 Coeff: -0.129D-02 0.130D-02 0.164D-01 0.769D-01 0.218D+00 0.689D+00 Gap= 0.271 Goal= None Shift= 0.000 RMSDP=4.56D-06 MaxDP=3.61D-04 DE=-2.17D-04 OVMax= 7.36D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 3.77D-06 CP: 9.29D-01 1.33D+00 9.40D-01 8.32D-01 8.37D-01 CP: 1.05D+00 E= -1559.44557379695 Delta-E= -0.000005449946 Rises=F Damp=F DIIS: error= 3.82D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1559.44557379695 IErMin= 7 ErrMin= 3.82D-05 ErrMax= 3.82D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-06 BMatP= 6.54D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.787D-03-0.209D-02-0.818D-02-0.144D-01-0.514D-02 0.333D+00 Coeff-Com: 0.696D+00 Coeff: 0.787D-03-0.209D-02-0.818D-02-0.144D-01-0.514D-02 0.333D+00 Coeff: 0.696D+00 Gap= 0.271 Goal= None Shift= 0.000 RMSDP=2.58D-06 MaxDP=1.01D-04 DE=-5.45D-06 OVMax= 3.80D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 1.94D-06 CP: 9.29D-01 1.33D+00 9.40D-01 8.36D-01 8.47D-01 CP: 1.14D+00 8.37D-01 E= -1559.44557539291 Delta-E= -0.000001595963 Rises=F Damp=F DIIS: error= 1.37D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1559.44557539291 IErMin= 8 ErrMin= 1.37D-05 ErrMax= 1.37D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.68D-07 BMatP= 1.57D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.447D-03-0.104D-02-0.514D-02-0.127D-01-0.191D-01 0.100D+00 Coeff-Com: 0.333D+00 0.604D+00 Coeff: 0.447D-03-0.104D-02-0.514D-02-0.127D-01-0.191D-01 0.100D+00 Coeff: 0.333D+00 0.604D+00 Gap= 0.271 Goal= None Shift= 0.000 RMSDP=7.40D-07 MaxDP=4.10D-05 DE=-1.60D-06 OVMax= 1.26D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 5.36D-07 CP: 9.29D-01 1.33D+00 9.40D-01 8.35D-01 8.49D-01 CP: 1.15D+00 8.96D-01 7.90D-01 E= -1559.44557556327 Delta-E= -0.000000170357 Rises=F Damp=F DIIS: error= 2.18D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1559.44557556327 IErMin= 9 ErrMin= 2.18D-06 ErrMax= 2.18D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-08 BMatP= 1.68D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.775D-04-0.163D-03-0.112D-02-0.334D-02-0.677D-02 0.372D-02 Coeff-Com: 0.563D-01 0.246D+00 0.705D+00 Coeff: 0.775D-04-0.163D-03-0.112D-02-0.334D-02-0.677D-02 0.372D-02 Coeff: 0.563D-01 0.246D+00 0.705D+00 Gap= 0.271 Goal= None Shift= 0.000 RMSDP=1.67D-07 MaxDP=7.37D-06 DE=-1.70D-07 OVMax= 2.44D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.47D-07 CP: 9.29D-01 1.33D+00 9.40D-01 8.35D-01 8.49D-01 CP: 1.15D+00 8.92D-01 8.28D-01 1.00D+00 E= -1559.44557557627 Delta-E= -0.000000013005 Rises=F Damp=F DIIS: error= 7.96D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1559.44557557627 IErMin=10 ErrMin= 7.96D-07 ErrMax= 7.96D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.85D-10 BMatP= 1.27D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.115D-04 0.305D-04 0.354D-04-0.118D-03-0.912D-03-0.730D-02 Coeff-Com: -0.840D-02 0.415D-01 0.264D+00 0.712D+00 Coeff: -0.115D-04 0.305D-04 0.354D-04-0.118D-03-0.912D-03-0.730D-02 Coeff: -0.840D-02 0.415D-01 0.264D+00 0.712D+00 Gap= 0.271 Goal= None Shift= 0.000 RMSDP=5.89D-08 MaxDP=3.54D-06 DE=-1.30D-08 OVMax= 1.04D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 5.14D-08 CP: 9.29D-01 1.33D+00 9.40D-01 8.35D-01 8.49D-01 CP: 1.15D+00 8.91D-01 8.33D-01 1.05D+00 1.03D+00 E= -1559.44557557733 Delta-E= -0.000000001060 Rises=F Damp=F DIIS: error= 3.84D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1559.44557557733 IErMin=11 ErrMin= 3.84D-07 ErrMax= 3.84D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-10 BMatP= 9.85D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.101D-04 0.241D-04 0.102D-03 0.203D-03 0.108D-03-0.319D-02 Coeff-Com: -0.769D-02-0.272D-02 0.463D-01 0.285D+00 0.682D+00 Coeff: -0.101D-04 0.241D-04 0.102D-03 0.203D-03 0.108D-03-0.319D-02 Coeff: -0.769D-02-0.272D-02 0.463D-01 0.285D+00 0.682D+00 Gap= 0.271 Goal= None Shift= 0.000 RMSDP=2.09D-08 MaxDP=8.92D-07 DE=-1.06D-09 OVMax= 4.93D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.62D-08 CP: 9.29D-01 1.33D+00 9.40D-01 8.35D-01 8.49D-01 CP: 1.15D+00 8.91D-01 8.37D-01 1.05D+00 1.09D+00 CP: 1.01D+00 E= -1559.44557557751 Delta-E= -0.000000000175 Rises=F Damp=F DIIS: error= 1.72D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1559.44557557751 IErMin=12 ErrMin= 1.72D-07 ErrMax= 1.72D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.89D-11 BMatP= 1.16D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.119D-05 0.290D-05 0.294D-04 0.854D-04 0.168D-03 0.632D-04 Coeff-Com: -0.141D-02-0.817D-02-0.289D-01-0.146D-01 0.278D+00 0.775D+00 Coeff: -0.119D-05 0.290D-05 0.294D-04 0.854D-04 0.168D-03 0.632D-04 Coeff: -0.141D-02-0.817D-02-0.289D-01-0.146D-01 0.278D+00 0.775D+00 Gap= 0.271 Goal= None Shift= 0.000 RMSDP=9.96D-09 MaxDP=4.48D-07 DE=-1.75D-10 OVMax= 3.05D-06 Error on total polarization charges = 0.01174 SCF Done: E(RM062X) = -1559.44557558 A.U. after 12 cycles NFock= 12 Conv=0.10D-07 -V/T= 2.0037 KE= 1.553645223698D+03 PE=-8.765642970390D+03 EE= 3.098778364694D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.98 (included in total energy above) Leave Link 502 at Fri Apr 29 13:23:05 2016, MaxMem= 1073741824 cpu: 27232.1 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Fri Apr 29 13:23:05 2016, MaxMem= 1073741824 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: 1 937 NBasis= 937 NAE= 97 NBE= 97 NFC= 0 NFV= 0 NROrb= 937 NOA= 97 NOB= 97 NVA= 840 NVB= 840 **** Warning!!: The largest alpha MO coefficient is 0.42892485D+02 Leave Link 801 at Fri Apr 29 13:23:05 2016, MaxMem= 1073741824 cpu: 0.2 (Enter /mnt/data/applications/G09/g09/l1101.exe) Using compressed storage, NAtomX= 50. Will process 51 centers per pass. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 72010 NPrTT= 221433 LenC2= 62601 LenP2D= 133642. LDataN: DoStor=T MaxTD1= 7 Len= 274 Number of processors reduced to 3 by ecpmxn. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. Leave Link 1101 at Fri Apr 29 13:23:15 2016, MaxMem= 1073741824 cpu: 39.0 (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 Apr 29 13:23:16 2016, MaxMem= 1073741824 cpu: 1.3 (Enter /mnt/data/applications/G09/g09/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 50. Integral derivatives from FoFJK, PRISM(SPDF). Do as many integral derivatives as possible in FoFJK. G2DrvN: MDV= 1073741320. G2DrvN: will do 51 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= 2.0791, EpsInf= 1.9228) 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 = 261 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 Apr 29 18:49:51 2016, MaxMem= 1073741824 cpu: 78269.2 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.0791, EpsInf= 1.9228) 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= 1073740383 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= 153 IRICut= 382 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= 153 NMatS0= 153 NMatT0= 0 NMatD0= 153 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 147 vectors produced by pass 0 Test12= 8.15D-14 1.00D-09 XBig12= 1.03D-01 9.55D-02. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 8.15D-14 1.00D-09 XBig12= 1.22D-02 1.78D-02. 147 vectors produced by pass 2 Test12= 8.15D-14 1.00D-09 XBig12= 2.68D-04 2.20D-03. 147 vectors produced by pass 3 Test12= 8.15D-14 1.00D-09 XBig12= 3.37D-06 1.90D-04. 147 vectors produced by pass 4 Test12= 8.15D-14 1.00D-09 XBig12= 3.28D-08 1.69D-05. 147 vectors produced by pass 5 Test12= 8.15D-14 1.00D-09 XBig12= 2.63D-10 1.10D-06. 127 vectors produced by pass 6 Test12= 8.15D-14 1.00D-09 XBig12= 1.25D-12 6.91D-08. 26 vectors produced by pass 7 Test12= 8.15D-14 1.00D-09 XBig12= 5.41D-15 4.87D-09. 26 vectors produced by pass 8 Test12= 8.15D-14 1.00D-09 XBig12= 1.60D-14 8.78D-09. 16 vectors produced by pass 9 Test12= 8.15D-14 1.00D-09 XBig12= 8.42D-15 5.23D-09. 16 vectors produced by pass 10 Test12= 8.15D-14 1.00D-09 XBig12= 2.78D-14 8.90D-09. 6 vectors produced by pass 11 Test12= 8.15D-14 1.00D-09 XBig12= 1.05D-14 5.77D-09. 6 vectors produced by pass 12 Test12= 8.15D-14 1.00D-09 XBig12= 1.00D-14 5.39D-09. 6 vectors produced by pass 13 Test12= 8.15D-14 1.00D-09 XBig12= 2.46D-14 8.20D-09. 4 vectors produced by pass 14 Test12= 8.15D-14 1.00D-09 XBig12= 9.10D-15 5.02D-09. 4 vectors produced by pass 15 Test12= 8.15D-14 1.00D-09 XBig12= 2.28D-14 8.99D-09. 4 vectors produced by pass 16 Test12= 8.15D-14 1.00D-09 XBig12= 2.22D-14 6.84D-09. 4 vectors produced by pass 17 Test12= 8.15D-14 1.00D-09 XBig12= 1.15D-14 5.18D-09. 4 vectors produced by pass 18 Test12= 8.15D-14 1.00D-09 XBig12= 7.89D-15 5.39D-09. 4 vectors produced by pass 19 Test12= 8.15D-14 1.00D-09 XBig12= 1.80D-14 6.77D-09. 4 vectors produced by pass 20 Test12= 8.15D-14 1.00D-09 XBig12= 1.02D-14 4.31D-09. 4 vectors produced by pass 21 Test12= 8.15D-14 1.00D-09 XBig12= 1.62D-14 6.25D-09. 4 vectors produced by pass 22 Test12= 8.15D-14 1.00D-09 XBig12= 1.22D-14 4.67D-09. 4 vectors produced by pass 23 Test12= 8.15D-14 1.00D-09 XBig12= 1.82D-14 6.12D-09. 4 vectors produced by pass 24 Test12= 8.15D-14 1.00D-09 XBig12= 1.06D-14 3.90D-09. 4 vectors produced by pass 25 Test12= 8.15D-14 1.00D-09 XBig12= 6.27D-15 3.61D-09. 4 vectors produced by pass 26 Test12= 8.15D-14 1.00D-09 XBig12= 9.48D-15 5.30D-09. 4 vectors produced by pass 27 Test12= 8.15D-14 1.00D-09 XBig12= 1.32D-14 6.15D-09. 3 vectors produced by pass 28 Test12= 8.15D-14 1.00D-09 XBig12= 6.48D-15 3.32D-09. 3 vectors produced by pass 29 Test12= 8.15D-14 1.00D-09 XBig12= 8.54D-15 4.17D-09. 2 vectors produced by pass 30 Test12= 8.15D-14 1.00D-09 XBig12= 7.90D-15 3.29D-09. InvSVY: IOpt=1 It= 1 EMax= 1.39D-15 Solved reduced A of dimension 1175 with 153 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 Apr 30 20:58:47 2016, MaxMem= 1073741824 cpu: 376065.1 (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 -- -78.09460 -67.01196 -19.61191 -10.54525 -10.54391 Alpha occ. eigenvalues -- -10.54316 -10.54275 -10.54267 -10.54238 -10.54219 Alpha occ. eigenvalues -- -10.54204 -10.54196 -10.54193 -10.54130 -10.54078 Alpha occ. eigenvalues -- -10.54017 -10.53976 -10.53886 -10.53829 -10.52734 Alpha occ. eigenvalues -- -10.52595 -10.52527 -10.52375 -10.52312 -10.50538 Alpha occ. eigenvalues -- -6.89569 -5.54938 -5.01461 -5.01306 -5.01020 Alpha occ. eigenvalues -- -3.86081 -3.85985 -3.85964 -1.11491 -0.96527 Alpha occ. eigenvalues -- -0.95954 -0.95684 -0.91367 -0.85247 -0.84609 Alpha occ. eigenvalues -- -0.84496 -0.84248 -0.84124 -0.83497 -0.80050 Alpha occ. eigenvalues -- -0.76767 -0.69259 -0.69119 -0.69066 -0.68643 Alpha occ. eigenvalues -- -0.68380 -0.67509 -0.65020 -0.64785 -0.61533 Alpha occ. eigenvalues -- -0.59595 -0.59043 -0.56788 -0.54344 -0.53436 Alpha occ. eigenvalues -- -0.52460 -0.52122 -0.51948 -0.51693 -0.51614 Alpha occ. eigenvalues -- -0.51258 -0.49475 -0.49258 -0.48860 -0.48676 Alpha occ. eigenvalues -- -0.48310 -0.47710 -0.47034 -0.45780 -0.45409 Alpha occ. eigenvalues -- -0.44265 -0.43262 -0.42908 -0.42233 -0.42087 Alpha occ. eigenvalues -- -0.40776 -0.40110 -0.39950 -0.39871 -0.39113 Alpha occ. eigenvalues -- -0.38616 -0.37916 -0.36635 -0.35251 -0.34203 Alpha occ. eigenvalues -- -0.32067 -0.31393 -0.31075 -0.30974 -0.30413 Alpha occ. eigenvalues -- -0.29697 -0.27184 Alpha virt. eigenvalues -- -0.00050 0.00622 0.01063 0.01655 0.01891 Alpha virt. eigenvalues -- 0.02818 0.05735 0.06411 0.07440 0.08380 Alpha virt. eigenvalues -- 0.08637 0.08969 0.09501 0.09647 0.10000 Alpha virt. eigenvalues -- 0.10748 0.11097 0.11674 0.11789 0.12399 Alpha virt. eigenvalues -- 0.12588 0.12798 0.13486 0.13834 0.14119 Alpha virt. eigenvalues -- 0.14451 0.14734 0.14882 0.15336 0.15858 Alpha virt. eigenvalues -- 0.16608 0.16891 0.17683 0.17820 0.18053 Alpha virt. eigenvalues -- 0.18285 0.18832 0.18862 0.19503 0.19877 Alpha virt. eigenvalues -- 0.20847 0.21027 0.21314 0.21719 0.22833 Alpha virt. eigenvalues -- 0.22890 0.23176 0.23509 0.23560 0.24361 Alpha virt. eigenvalues -- 0.24462 0.24845 0.25312 0.25443 0.25772 Alpha virt. eigenvalues -- 0.26103 0.26238 0.26789 0.27159 0.27688 Alpha virt. eigenvalues -- 0.27944 0.28051 0.28416 0.28683 0.28911 Alpha virt. eigenvalues -- 0.29398 0.29957 0.30448 0.30835 0.31300 Alpha virt. eigenvalues -- 0.31813 0.32318 0.32562 0.32943 0.33162 Alpha virt. eigenvalues -- 0.33380 0.33951 0.34554 0.34819 0.35739 Alpha virt. eigenvalues -- 0.36332 0.36911 0.37330 0.37525 0.37928 Alpha virt. eigenvalues -- 0.38681 0.39014 0.39280 0.39615 0.39843 Alpha virt. eigenvalues -- 0.40381 0.40596 0.40898 0.41235 0.41636 Alpha virt. eigenvalues -- 0.41937 0.42452 0.42598 0.42829 0.43379 Alpha virt. eigenvalues -- 0.43684 0.43757 0.43987 0.44358 0.44516 Alpha virt. eigenvalues -- 0.45060 0.45257 0.45274 0.45691 0.45971 Alpha virt. eigenvalues -- 0.46145 0.46443 0.46945 0.47211 0.47445 Alpha virt. eigenvalues -- 0.47713 0.47943 0.48262 0.49015 0.49282 Alpha virt. eigenvalues -- 0.49526 0.49754 0.50087 0.50247 0.50791 Alpha virt. eigenvalues -- 0.51317 0.51793 0.52123 0.52240 0.52378 Alpha virt. eigenvalues -- 0.52725 0.53029 0.53283 0.53437 0.53639 Alpha virt. eigenvalues -- 0.53934 0.54365 0.54620 0.54977 0.55339 Alpha virt. eigenvalues -- 0.55756 0.56089 0.56320 0.57030 0.57204 Alpha virt. eigenvalues -- 0.58221 0.59032 0.59296 0.59649 0.60617 Alpha virt. eigenvalues -- 0.61115 0.61173 0.61443 0.62275 0.62763 Alpha virt. eigenvalues -- 0.62874 0.64620 0.65206 0.65613 0.66341 Alpha virt. eigenvalues -- 0.66849 0.68001 0.68302 0.69355 0.69516 Alpha virt. eigenvalues -- 0.70108 0.71411 0.72155 0.72549 0.72673 Alpha virt. eigenvalues -- 0.72888 0.73640 0.74080 0.74391 0.74880 Alpha virt. eigenvalues -- 0.75210 0.75571 0.76027 0.76381 0.77038 Alpha virt. eigenvalues -- 0.77451 0.77636 0.77837 0.78396 0.78862 Alpha virt. eigenvalues -- 0.79584 0.80037 0.80712 0.80942 0.81494 Alpha virt. eigenvalues -- 0.81853 0.82565 0.82901 0.83350 0.84028 Alpha virt. eigenvalues -- 0.85008 0.85366 0.85955 0.86108 0.87171 Alpha virt. eigenvalues -- 0.87397 0.88020 0.88577 0.89624 0.90126 Alpha virt. eigenvalues -- 0.90374 0.91450 0.92294 0.93056 0.93518 Alpha virt. eigenvalues -- 0.94187 0.94421 0.94794 0.95081 0.95620 Alpha virt. eigenvalues -- 0.95958 0.96140 0.96600 0.97104 0.97604 Alpha virt. eigenvalues -- 0.98320 0.99339 0.99779 1.01194 1.01678 Alpha virt. eigenvalues -- 1.02320 1.03159 1.04200 1.04550 1.05032 Alpha virt. eigenvalues -- 1.05422 1.06493 1.07025 1.07309 1.07607 Alpha virt. eigenvalues -- 1.08457 1.08590 1.09023 1.09800 1.10408 Alpha virt. eigenvalues -- 1.11407 1.12184 1.12534 1.13523 1.13791 Alpha virt. eigenvalues -- 1.14095 1.14996 1.15290 1.16103 1.16453 Alpha virt. eigenvalues -- 1.16922 1.17508 1.17610 1.19171 1.19844 Alpha virt. eigenvalues -- 1.20206 1.20341 1.21474 1.22250 1.22443 Alpha virt. eigenvalues -- 1.23021 1.23223 1.24180 1.24386 1.25233 Alpha virt. eigenvalues -- 1.25497 1.26117 1.26504 1.27137 1.27416 Alpha virt. eigenvalues -- 1.27496 1.28012 1.28040 1.28974 1.30335 Alpha virt. eigenvalues -- 1.30714 1.31003 1.31715 1.31824 1.31849 Alpha virt. eigenvalues -- 1.32522 1.32938 1.33532 1.34039 1.34296 Alpha virt. eigenvalues -- 1.34718 1.35055 1.35760 1.36093 1.36867 Alpha virt. eigenvalues -- 1.37410 1.38600 1.39876 1.40446 1.42119 Alpha virt. eigenvalues -- 1.42999 1.44194 1.44674 1.44814 1.46712 Alpha virt. eigenvalues -- 1.47493 1.48142 1.48793 1.48956 1.49548 Alpha virt. eigenvalues -- 1.50394 1.50473 1.51639 1.51782 1.52115 Alpha virt. eigenvalues -- 1.53190 1.54157 1.54798 1.55140 1.55891 Alpha virt. eigenvalues -- 1.56066 1.56571 1.56802 1.57585 1.57996 Alpha virt. eigenvalues -- 1.58736 1.59423 1.59592 1.60345 1.60914 Alpha virt. eigenvalues -- 1.61297 1.62103 1.62489 1.63271 1.63478 Alpha virt. eigenvalues -- 1.63987 1.64528 1.64947 1.65371 1.65801 Alpha virt. eigenvalues -- 1.66391 1.66812 1.67103 1.67800 1.68461 Alpha virt. eigenvalues -- 1.68995 1.69336 1.70553 1.70762 1.71301 Alpha virt. eigenvalues -- 1.71809 1.72519 1.73067 1.73237 1.73931 Alpha virt. eigenvalues -- 1.74308 1.74931 1.75524 1.75569 1.75881 Alpha virt. eigenvalues -- 1.76316 1.76354 1.76827 1.77276 1.78120 Alpha virt. eigenvalues -- 1.78425 1.79273 1.79769 1.80113 1.80801 Alpha virt. eigenvalues -- 1.81444 1.81555 1.82693 1.83628 1.83842 Alpha virt. eigenvalues -- 1.85393 1.86187 1.86733 1.87338 1.87758 Alpha virt. eigenvalues -- 1.88223 1.88418 1.90035 1.90210 1.90857 Alpha virt. eigenvalues -- 1.91635 1.93174 1.93494 1.93677 1.94569 Alpha virt. eigenvalues -- 1.95117 1.96712 1.97462 1.98221 1.98763 Alpha virt. eigenvalues -- 1.99291 2.00168 2.00968 2.01608 2.02598 Alpha virt. eigenvalues -- 2.03443 2.04401 2.04655 2.05003 2.06176 Alpha virt. eigenvalues -- 2.06834 2.07206 2.08190 2.08784 2.09407 Alpha virt. eigenvalues -- 2.10207 2.10396 2.11087 2.11264 2.11852 Alpha virt. eigenvalues -- 2.12167 2.12973 2.13312 2.14613 2.15462 Alpha virt. eigenvalues -- 2.15495 2.16362 2.17075 2.18389 2.20625 Alpha virt. eigenvalues -- 2.20705 2.21173 2.21266 2.21672 2.22286 Alpha virt. eigenvalues -- 2.22866 2.23608 2.25304 2.25916 2.26563 Alpha virt. eigenvalues -- 2.27423 2.27911 2.28716 2.29685 2.30742 Alpha virt. eigenvalues -- 2.30969 2.31488 2.31955 2.32525 2.33848 Alpha virt. eigenvalues -- 2.35309 2.36039 2.36600 2.37070 2.39180 Alpha virt. eigenvalues -- 2.39425 2.40861 2.42523 2.42780 2.43237 Alpha virt. eigenvalues -- 2.44080 2.44544 2.44775 2.46965 2.47310 Alpha virt. eigenvalues -- 2.47793 2.48706 2.49111 2.49441 2.50207 Alpha virt. eigenvalues -- 2.52067 2.52464 2.53537 2.54459 2.55135 Alpha virt. eigenvalues -- 2.55735 2.56243 2.56523 2.58172 2.58783 Alpha virt. eigenvalues -- 2.59077 2.59935 2.60228 2.61627 2.62781 Alpha virt. eigenvalues -- 2.62903 2.63459 2.63609 2.63709 2.64383 Alpha virt. eigenvalues -- 2.64856 2.65112 2.65341 2.65406 2.65872 Alpha virt. eigenvalues -- 2.66453 2.66915 2.67548 2.67640 2.67986 Alpha virt. eigenvalues -- 2.68170 2.68857 2.69106 2.69718 2.70057 Alpha virt. eigenvalues -- 2.70297 2.70636 2.71375 2.71460 2.71835 Alpha virt. eigenvalues -- 2.72017 2.72519 2.72911 2.73087 2.73717 Alpha virt. eigenvalues -- 2.73883 2.75460 2.75589 2.75828 2.76180 Alpha virt. eigenvalues -- 2.76889 2.77420 2.77711 2.77938 2.78669 Alpha virt. eigenvalues -- 2.79349 2.79664 2.79811 2.79899 2.80463 Alpha virt. eigenvalues -- 2.80772 2.81197 2.81803 2.83362 2.84315 Alpha virt. eigenvalues -- 2.84765 2.84983 2.85390 2.85795 2.85994 Alpha virt. eigenvalues -- 2.86765 2.87680 2.87887 2.88094 2.88793 Alpha virt. eigenvalues -- 2.89137 2.89297 2.90144 2.90922 2.91276 Alpha virt. eigenvalues -- 2.91976 2.92598 2.92848 2.94126 2.94920 Alpha virt. eigenvalues -- 2.95807 2.96608 2.97183 2.97737 2.98252 Alpha virt. eigenvalues -- 2.98769 2.99555 3.01299 3.02009 3.03496 Alpha virt. eigenvalues -- 3.04159 3.04783 3.05151 3.06318 3.07222 Alpha virt. eigenvalues -- 3.07677 3.08533 3.09170 3.09937 3.10993 Alpha virt. eigenvalues -- 3.11640 3.12056 3.12833 3.13321 3.14166 Alpha virt. eigenvalues -- 3.14364 3.14878 3.15178 3.15578 3.16241 Alpha virt. eigenvalues -- 3.16523 3.16656 3.17327 3.17914 3.18254 Alpha virt. eigenvalues -- 3.18955 3.19535 3.19632 3.20075 3.20775 Alpha virt. eigenvalues -- 3.21439 3.21799 3.22793 3.23018 3.23185 Alpha virt. eigenvalues -- 3.23902 3.24550 3.24628 3.24946 3.25308 Alpha virt. eigenvalues -- 3.26433 3.26940 3.27642 3.28224 3.28827 Alpha virt. eigenvalues -- 3.29090 3.29692 3.30013 3.30348 3.31369 Alpha virt. eigenvalues -- 3.32091 3.32312 3.33161 3.33524 3.33803 Alpha virt. eigenvalues -- 3.34906 3.35336 3.35481 3.35653 3.36422 Alpha virt. eigenvalues -- 3.36886 3.37237 3.37808 3.38368 3.39213 Alpha virt. eigenvalues -- 3.39783 3.39864 3.40622 3.41251 3.41316 Alpha virt. eigenvalues -- 3.41806 3.42219 3.42676 3.42991 3.43803 Alpha virt. eigenvalues -- 3.44055 3.44459 3.44821 3.45778 3.46440 Alpha virt. eigenvalues -- 3.46944 3.47571 3.47819 3.48086 3.49097 Alpha virt. eigenvalues -- 3.49254 3.49578 3.50452 3.50857 3.51564 Alpha virt. eigenvalues -- 3.51943 3.53065 3.53375 3.53709 3.54514 Alpha virt. eigenvalues -- 3.54784 3.55512 3.56048 3.56283 3.56827 Alpha virt. eigenvalues -- 3.56925 3.57824 3.58309 3.58837 3.59069 Alpha virt. eigenvalues -- 3.60642 3.61139 3.62457 3.64246 3.65888 Alpha virt. eigenvalues -- 3.66614 3.67676 3.67812 3.68454 3.68650 Alpha virt. eigenvalues -- 3.69575 3.70209 3.71293 3.72195 3.73905 Alpha virt. eigenvalues -- 3.74451 3.75196 3.75970 3.76351 3.77260 Alpha virt. eigenvalues -- 3.78083 3.80465 3.81671 3.83461 3.85994 Alpha virt. eigenvalues -- 3.86644 3.90030 3.90168 3.90901 3.91832 Alpha virt. eigenvalues -- 3.93809 3.94430 3.95630 3.97139 3.97479 Alpha virt. eigenvalues -- 3.97827 4.01133 4.02862 4.03085 4.03425 Alpha virt. eigenvalues -- 4.04059 4.04765 4.05455 4.07683 4.08083 Alpha virt. eigenvalues -- 4.08784 4.10447 4.10806 4.11249 4.12164 Alpha virt. eigenvalues -- 4.12276 4.12399 4.12934 4.14983 4.16348 Alpha virt. eigenvalues -- 4.16839 4.17209 4.18369 4.18432 4.18642 Alpha virt. eigenvalues -- 4.19585 4.19790 4.20097 4.20746 4.20937 Alpha virt. eigenvalues -- 4.21747 4.22083 4.22667 4.23568 4.24289 Alpha virt. eigenvalues -- 4.24951 4.25196 4.26357 4.27014 4.27997 Alpha virt. eigenvalues -- 4.28411 4.29093 4.30462 4.31734 4.32268 Alpha virt. eigenvalues -- 4.33156 4.33939 4.34500 4.36301 4.36869 Alpha virt. eigenvalues -- 4.38996 4.42117 4.45548 4.47694 4.57140 Alpha virt. eigenvalues -- 4.57600 4.57754 4.58995 4.59913 4.60305 Alpha virt. eigenvalues -- 4.60653 4.60849 4.60987 4.61453 4.62232 Alpha virt. eigenvalues -- 4.62677 4.64850 4.66099 4.66151 4.67571 Alpha virt. eigenvalues -- 4.68961 4.70747 4.79909 4.80665 4.82247 Alpha virt. eigenvalues -- 4.83851 4.85118 4.85853 4.87122 4.87642 Alpha virt. eigenvalues -- 4.88988 4.89166 4.89783 4.94015 5.11397 Alpha virt. eigenvalues -- 5.11862 5.12817 5.13330 5.13875 5.13996 Alpha virt. eigenvalues -- 5.21528 5.22976 5.23606 5.24972 5.26139 Alpha virt. eigenvalues -- 5.26369 5.27322 5.28655 5.31438 5.32908 Alpha virt. eigenvalues -- 5.33711 5.34866 5.35555 5.43115 5.47545 Alpha virt. eigenvalues -- 5.48003 5.48689 5.53027 5.55425 6.55011 Alpha virt. eigenvalues -- 6.57004 6.61480 6.75119 6.85822 6.91712 Alpha virt. eigenvalues -- 6.98524 7.20265 7.89409 8.09436 8.12194 Alpha virt. eigenvalues -- 12.31131 16.02184 22.15116 22.16252 22.45865 Alpha virt. eigenvalues -- 22.52859 22.59562 22.64804 22.69800 22.71443 Alpha virt. eigenvalues -- 22.72108 22.72793 22.74573 22.76231 22.79073 Alpha virt. eigenvalues -- 22.81628 22.83116 22.84464 22.90400 22.90890 Alpha virt. eigenvalues -- 22.94214 23.20573 23.23014 23.29148 44.14788 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 P 13.448617 0.389250 -0.064425 -0.068073 0.008121 0.006267 2 C 0.389250 5.375593 0.363672 0.261715 -0.026182 -0.008106 3 C -0.064425 0.363672 5.149344 -0.030992 0.460544 -0.066240 4 C -0.068073 0.261715 -0.030992 5.239010 -0.057443 0.457253 5 C 0.008121 -0.026182 0.460544 -0.057443 4.969890 -0.031487 6 C 0.006267 -0.008106 -0.066240 0.457253 -0.031487 4.964311 7 C -0.000840 -0.060472 -0.032912 -0.037449 0.483004 0.481278 8 O 0.232664 -0.018839 -0.001022 0.011727 0.000161 0.001401 9 Si -0.040091 -0.006179 0.000112 -0.005937 0.000286 0.000435 10 H 0.405893 -0.097527 0.003348 0.011687 -0.003402 -0.001272 11 C 0.273388 -0.071390 0.017814 -0.000956 -0.001583 -0.000810 12 C 0.304150 -0.003334 -0.008394 0.006835 0.004601 0.000021 13 C 0.003543 0.012985 -0.008197 0.002811 0.000370 -0.000853 14 C -0.000620 -0.005025 0.001040 0.000345 -0.000344 -0.002556 15 C 0.005614 -0.016449 0.010995 0.003140 -0.002173 -0.005657 16 C -0.000209 0.000499 -0.000221 0.000692 0.000539 -0.000527 17 C 0.000095 -0.000189 -0.000532 0.002225 -0.002646 -0.003548 18 C -0.000022 -0.001392 -0.000334 -0.000472 0.000401 -0.001040 19 H -0.000008 0.000103 0.000010 -0.000287 0.000001 0.000023 20 H 0.000681 -0.004687 0.002124 0.000694 -0.001688 -0.000483 21 H 0.000000 0.000013 0.000003 -0.000032 -0.000003 0.000032 22 H 0.000017 -0.000103 0.000182 -0.000311 0.001858 -0.000465 23 H -0.000001 0.000001 -0.000031 -0.000003 -0.000054 0.000000 24 H -0.036644 0.004783 -0.000267 -0.000341 -0.000081 0.000003 25 H -0.028739 -0.013846 0.003489 -0.000751 0.001306 0.000024 26 C -0.032878 -0.000439 0.000645 0.001873 0.000119 -0.000007 27 C -0.055129 0.006225 -0.004613 -0.000016 -0.001046 -0.000077 28 H 0.000035 -0.001223 0.007681 0.007163 -0.042017 -0.041964 29 H -0.004994 -0.061151 0.412942 0.009129 -0.017734 -0.001428 30 H -0.003772 -0.069287 0.005213 0.432024 -0.001524 -0.018729 31 H 0.007454 -0.000534 0.000045 -0.000027 -0.000007 -0.000008 32 H -0.004371 0.000327 0.000000 -0.000078 0.000002 -0.000001 33 H -0.004036 0.002254 0.000411 0.000555 -0.000058 -0.000070 34 H -0.051592 0.002472 0.001304 -0.003991 -0.000070 0.000112 35 H -0.032969 0.001875 -0.000646 -0.000202 0.000051 0.000139 36 H -0.000284 0.006237 -0.037783 -0.000934 0.421226 0.005435 37 H -0.000345 0.006803 -0.000781 -0.041224 0.005541 0.426572 38 C 0.000701 -0.003592 0.000441 0.001390 -0.000066 -0.000066 39 C 0.000959 -0.000087 -0.000012 0.000035 0.000007 0.000010 40 C 0.004620 0.001873 -0.000078 -0.000166 -0.000006 0.000003 41 C -0.000054 -0.000034 0.000004 0.000000 0.000000 0.000000 42 H 0.000035 0.000008 0.000000 0.000006 -0.000001 0.000001 43 C 0.000178 0.000034 0.000005 -0.000004 -0.000001 0.000000 44 H 0.001996 0.000698 -0.000023 -0.000057 0.000001 -0.000001 45 C -0.000025 0.000010 -0.000004 0.000000 0.000000 0.000000 46 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 47 H 0.000038 -0.000002 0.000000 0.000000 0.000000 0.000000 48 H -0.000002 0.000000 0.000000 0.000000 0.000000 0.000000 49 H -0.000729 0.000361 0.000011 -0.000133 0.000001 0.000043 50 H 0.008066 -0.000208 -0.000086 0.000036 0.000006 0.000001 7 8 9 10 11 12 1 P -0.000840 0.232664 -0.040091 0.405893 0.273388 0.304150 2 C -0.060472 -0.018839 -0.006179 -0.097527 -0.071390 -0.003334 3 C -0.032912 -0.001022 0.000112 0.003348 0.017814 -0.008394 4 C -0.037449 0.011727 -0.005937 0.011687 -0.000956 0.006835 5 C 0.483004 0.000161 0.000286 -0.003402 -0.001583 0.004601 6 C 0.481278 0.001401 0.000435 -0.001272 -0.000810 0.000021 7 C 4.966666 -0.000041 -0.000118 0.001140 0.000398 -0.000533 8 O -0.000041 8.038052 0.383400 -0.099860 -0.100575 0.009970 9 Si -0.000118 0.383400 12.210222 -0.010054 0.010211 -0.003440 10 H 0.001140 -0.099860 -0.010054 0.858514 0.045496 -0.125287 11 C 0.000398 -0.100575 0.010211 0.045496 5.459680 -0.142266 12 C -0.000533 0.009970 -0.003440 -0.125287 -0.142266 5.456670 13 C -0.002591 -0.029288 0.389401 -0.014713 -0.002092 0.000976 14 C 0.000793 0.000150 -0.026054 0.001315 0.000418 -0.000095 15 C 0.005892 -0.006414 -0.057671 0.007902 0.001071 -0.000012 16 C -0.000858 0.000629 0.011554 -0.000268 -0.000073 0.000006 17 C -0.006379 0.000687 0.003962 0.000119 -0.000050 0.000041 18 C -0.003767 -0.000141 -0.000856 0.000282 0.000038 -0.000013 19 H 0.000007 0.000080 -0.009647 0.000016 0.000030 -0.000002 20 H 0.000794 -0.000732 -0.007903 0.004996 0.000202 -0.000254 21 H -0.000008 0.000006 -0.000437 -0.000001 0.000000 0.000000 22 H 0.000357 0.000013 -0.000376 0.000002 -0.000001 0.000000 23 H 0.000097 -0.000001 0.000073 0.000002 0.000000 0.000000 24 H 0.000005 -0.000210 0.000202 -0.002216 0.005247 0.403068 25 H -0.000017 -0.000212 0.000411 0.006902 0.006463 0.407957 26 C -0.000005 0.006449 -0.000093 -0.001541 0.222601 -0.055254 27 C 0.000114 -0.001554 -0.000153 0.013063 -0.039072 0.200550 28 H 0.424817 0.000000 0.000000 0.000002 0.000000 -0.000005 29 H 0.003944 -0.000249 -0.000015 0.005557 0.002029 -0.000342 30 H 0.004199 0.006444 -0.001655 0.001045 -0.002230 0.000755 31 H 0.000002 -0.000280 0.000043 0.000200 -0.039424 0.005384 32 H 0.000000 0.001202 -0.000102 -0.000241 -0.056121 0.006849 33 H 0.000005 0.000059 -0.000001 -0.000215 0.005263 -0.043908 34 H 0.000019 0.004198 -0.000763 -0.001230 0.417703 0.009359 35 H -0.000023 0.002862 -0.000456 -0.001419 0.410985 0.006366 36 H -0.038368 0.000002 0.000007 0.000033 0.000021 0.000034 37 H -0.040630 -0.000011 0.000034 0.000016 0.000120 0.000000 38 C 0.000030 -0.036488 0.393253 0.010273 0.000402 0.001251 39 C -0.000001 -0.000480 -0.043858 0.004429 0.000065 -0.000227 40 C 0.000000 0.009604 -0.052459 -0.018267 -0.000458 -0.002493 41 C 0.000000 -0.000031 0.004329 0.000084 0.000002 0.000030 42 H 0.000000 0.000040 -0.007324 0.000262 0.000003 -0.000011 43 C 0.000000 0.001879 0.003845 -0.000760 0.000017 -0.000101 44 H 0.000000 0.010586 -0.008443 -0.003459 -0.000252 -0.001274 45 C 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0.000000 0.000000 0.000000 0.000000 5 C -0.000001 0.000001 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 -0.000001 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.001879 0.010586 -0.000072 0.000002 -0.000012 0.000000 9 Si 0.003845 -0.008443 0.000545 -0.000326 -0.000438 0.000087 10 H -0.000760 -0.003459 -0.000133 -0.000003 0.000065 0.000001 11 C 0.000017 -0.000252 -0.000006 0.000000 0.000003 0.000000 12 C -0.000101 -0.001274 -0.000005 0.000000 0.000002 0.000001 13 C -0.000628 0.000931 0.000134 0.000068 0.000007 -0.000004 14 C 0.000004 0.000012 0.000006 0.000007 0.000000 0.000000 15 C 0.000289 -0.000168 -0.000264 -0.000003 -0.000003 0.000003 16 C -0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000010 -0.000012 -0.000023 -0.000004 0.000000 0.000000 18 C -0.000001 0.000001 0.000001 0.000000 0.000000 0.000000 19 H 0.000001 -0.000004 0.000001 0.000000 0.000000 0.000000 20 H 0.000127 -0.000005 -0.000080 0.000018 0.000000 -0.000001 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 0.000505 0.000368 -0.000007 0.000000 0.000037 -0.000001 25 H 0.000034 -0.000014 -0.000007 0.000000 0.000002 0.000000 26 C -0.000008 -0.000054 0.000000 0.000000 0.000000 0.000000 27 C -0.000009 0.000074 0.000001 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000003 -0.000003 -0.000001 0.000000 0.000000 0.000000 30 H 0.000000 -0.000011 0.000000 0.000000 0.000000 0.000000 31 H 0.000000 -0.000004 0.000000 0.000000 0.000000 0.000000 32 H 0.000000 0.000280 0.000001 0.000000 -0.000001 0.000000 33 H 0.000000 0.000003 0.000000 0.000000 0.000000 0.000000 34 H 0.000000 0.000022 0.000000 0.000000 0.000000 0.000000 35 H -0.000003 0.000061 0.000000 0.000000 0.000000 0.000000 36 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 37 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 38 C -0.032782 -0.054898 -0.048921 0.004668 0.005249 -0.000539 39 C -0.048408 0.005990 -0.049742 -0.030860 -0.000005 0.004716 40 C 0.483262 0.410098 -0.042670 -0.000263 -0.032376 0.005189 41 C -0.037596 -0.001028 0.512613 0.410812 0.003871 -0.034297 42 H -0.001112 -0.000048 0.003353 -0.002298 0.000078 -0.000246 43 C 4.930546 -0.024249 0.508992 0.004213 0.410470 -0.035331 44 H -0.024249 0.495851 0.003052 0.000083 -0.002555 -0.000268 45 C 0.508992 0.003052 4.907562 -0.034491 -0.033087 0.413716 46 H 0.004213 0.000083 -0.034491 0.500154 -0.000203 -0.003988 47 H 0.410470 -0.002555 -0.033087 -0.000203 0.501319 -0.003974 48 H -0.035331 -0.000268 0.413716 -0.003988 -0.003974 0.501891 49 H -0.000208 0.000416 0.000144 0.000011 0.000007 -0.000001 50 H 0.000000 -0.000007 0.000000 0.000000 0.000000 0.000000 49 50 1 P -0.000729 0.008066 2 C 0.000361 -0.000208 3 C 0.000011 -0.000086 4 C -0.000133 0.000036 5 C 0.000001 0.000006 6 C 0.000043 0.000001 7 C -0.000001 0.000000 8 O -0.016559 0.000002 9 Si 0.440540 -0.000011 10 H -0.000824 -0.000680 11 C -0.000336 0.005866 12 C -0.000053 -0.037940 13 C -0.041980 0.000000 14 C 0.003281 0.000000 15 C 0.003478 0.000000 16 C 0.001030 0.000000 17 C -0.000656 0.000000 18 C 0.000089 0.000000 19 H 0.004536 0.000000 20 H 0.000363 0.000000 21 H 0.000014 0.000000 22 H 0.000003 0.000000 23 H -0.000001 0.000000 24 H 0.000003 -0.006203 25 H 0.000001 -0.003554 26 C 0.000018 -0.042889 27 C 0.000000 0.428668 28 H 0.000000 0.000000 29 H -0.000001 -0.000047 30 H -0.000141 0.000003 31 H -0.000001 -0.002891 32 H -0.000004 -0.003946 33 H 0.000000 -0.017887 34 H -0.000002 0.000036 35 H -0.000023 -0.000079 36 H 0.000000 0.000000 37 H 0.000000 0.000000 38 C -0.040042 0.000001 39 C 0.001134 0.000000 40 C 0.005334 0.000006 41 C -0.000435 0.000000 42 H 0.000487 0.000000 43 C -0.000208 0.000000 44 H 0.000416 -0.000007 45 C 0.000144 0.000000 46 H 0.000011 0.000000 47 H 0.000007 0.000000 48 H -0.000001 0.000000 49 H 0.689550 0.000000 50 H 0.000000 0.529519 Mulliken charges: 1 1 P 0.328469 2 C 0.032486 3 C -0.183787 4 C -0.200469 5 C -0.168419 6 C -0.157970 7 C -0.148547 8 O -0.409198 9 Si 0.431909 10 H 0.000727 11 C -0.427839 12 C -0.399632 13 C -0.082388 14 C -0.166824 15 C -0.183418 16 C -0.167553 17 C -0.169666 18 C -0.134339 19 H 0.152408 20 H 0.196427 21 H 0.150395 22 H 0.154268 23 H 0.152729 24 H 0.175126 25 H 0.168699 26 C -0.269997 27 C -0.250776 28 H 0.153284 29 H 0.160389 30 H 0.197093 31 H 0.142058 32 H 0.144691 33 H 0.148005 34 H 0.169297 35 H 0.165066 36 H 0.152092 37 H 0.154122 38 C -0.068127 39 C -0.178746 40 C -0.188758 41 C -0.168024 42 H 0.179775 43 C -0.163216 44 H 0.166313 45 C -0.140593 46 H 0.152404 47 H 0.151509 48 H 0.153049 49 H -0.048724 50 H 0.144220 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 0.329196 2 C 0.032486 3 C -0.023398 4 C -0.003376 5 C -0.016328 6 C -0.003848 7 C 0.004737 8 O -0.409198 9 Si 0.383185 11 C -0.093476 12 C -0.055807 13 C -0.082388 14 C -0.014416 15 C 0.013009 16 C -0.017158 17 C -0.015398 18 C 0.018390 26 C 0.016752 27 C 0.041449 38 C -0.068127 39 C 0.001029 40 C -0.022445 41 C -0.015619 43 C -0.011707 45 C 0.012456 APT charges: 1 1 P 0.297608 2 C -0.308895 3 C -0.365861 4 C -0.409617 5 C -0.693940 6 C -0.624262 7 C -0.681201 8 O -0.394406 9 Si 0.009546 10 H 0.106559 11 C -0.717285 12 C -0.595404 13 C -0.377308 14 C -0.510870 15 C -0.299996 16 C -0.734637 17 C -0.510636 18 C -0.709200 19 H 0.495507 20 H 0.172292 21 H 0.909509 22 H 0.553390 23 H 0.935237 24 H 0.389617 25 H 0.298528 26 C -1.381139 27 C -1.368095 28 H 0.946660 29 H 0.341062 30 H 0.316167 31 H 0.820799 32 H 0.367413 33 H 0.381551 34 H 0.403403 35 H 0.325445 36 H 0.762147 37 H 0.706412 38 C -0.334337 39 C -0.441966 40 C -0.394086 41 C -0.697014 42 H 0.286800 43 C -0.631971 44 H 0.178438 45 C -0.744962 46 H 0.868420 47 H 0.777266 48 H 1.117247 49 H 0.346634 50 H 0.813432 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 P 0.404167 2 C -0.308895 3 C -0.024800 4 C -0.093450 5 C 0.068207 6 C 0.082150 7 C 0.265460 8 O -0.394406 9 Si 0.356180 11 C 0.011563 12 C 0.092741 13 C -0.377308 14 C -0.015364 15 C -0.127704 16 C 0.174872 17 C 0.042754 18 C 0.226036 26 C -0.192927 27 C -0.173112 38 C -0.334337 39 C -0.155166 40 C -0.215648 41 C 0.171406 43 C 0.145296 45 C 0.372285 Electronic spatial extent (au): = 8968.0143 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0750 Y= -0.3200 Z= 1.6834 Tot= 2.0228 Quadrupole moment (field-independent basis, Debye-Ang): XX= -155.8720 YY= -156.0845 ZZ= -159.7425 XY= -9.1389 XZ= -3.5677 YZ= 0.7606 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3610 YY= 1.1485 ZZ= -2.5095 XY= -9.1389 XZ= -3.5677 YZ= 0.7606 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -12.3661 YYY= 11.2466 ZZZ= 8.5578 XYY= 8.7089 XXY= -20.2863 XXZ= 33.6722 XZZ= 21.1385 YZZ= -11.6425 YYZ= 0.4820 XYZ= 3.5066 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5953.7371 YYYY= -4982.8167 ZZZZ= -1403.8808 XXXY= -160.9973 XXXZ= -192.0988 YYYX= -123.2713 YYYZ= 1.3482 ZZZX= 26.7199 ZZZY= 8.0386 XXYY= -1750.3107 XXZZ= -1222.0609 YYZZ= -1057.8263 XXYZ= -49.9222 YYXZ= -28.5255 ZZXY= -26.7513 N-N= 2.553773806420D+03 E-N=-8.765642947563D+03 KE= 1.553645223698D+03 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 365.280 -54.036 370.442 -19.722 -2.038 381.065 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sat Apr 30 20:58:52 2016, MaxMem= 1073741824 cpu: 12.6 (Enter /mnt/data/applications/G09/g09/l607.exe) ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: ProjRed - IRC2r - CAT1H2SiPh2 - Dioxane - MauroFianchini - 26/3/ Storage needed: 2642394 in NPA, 3517224 in NBO (1073728824 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 P 1 S Cor( 1S) 2.00000 -76.98258 2 P 1 S Cor( 2S) 1.99836 -7.83747 3 P 1 S Val( 3S) 0.99137 -0.34234 4 P 1 S Ryd( 4S) 0.00186 1.07986 5 P 1 S Ryd( 5S) 0.00005 15.08176 6 P 1 px Cor( 2p) 1.99976 -5.00312 7 P 1 px Val( 3p) 0.77071 -0.06590 8 P 1 px Ryd( 4p) 0.00249 0.97285 9 P 1 px Ryd( 5p) 0.00084 1.79979 10 P 1 px Ryd( 6p) 0.00003 6.91869 11 P 1 py Cor( 2p) 1.99983 -5.00131 12 P 1 py Val( 3p) 0.82073 -0.05149 13 P 1 py Ryd( 4p) 0.00291 1.16231 14 P 1 py Ryd( 5p) 0.00095 1.89433 15 P 1 py Ryd( 6p) 0.00003 6.82732 16 P 1 pz Cor( 2p) 1.99972 -5.00085 17 P 1 pz Val( 3p) 0.75547 -0.02802 18 P 1 pz Ryd( 4p) 0.00503 1.20329 19 P 1 pz Ryd( 5p) 0.00108 1.83438 20 P 1 pz Ryd( 6p) 0.00003 6.85702 21 P 1 dxy Ryd( 3d) 0.00878 1.37924 22 P 1 dxy Ryd( 4d) 0.00021 2.48255 23 P 1 dxz Ryd( 3d) 0.01652 1.29513 24 P 1 dxz Ryd( 4d) 0.00009 2.43027 25 P 1 dyz Ryd( 3d) 0.02137 1.42835 26 P 1 dyz Ryd( 4d) 0.00011 2.45361 27 P 1 dx2y2 Ryd( 3d) 0.00614 1.32355 28 P 1 dx2y2 Ryd( 4d) 0.00019 2.64446 29 P 1 dz2 Ryd( 3d) 0.00614 1.19542 30 P 1 dz2 Ryd( 4d) 0.00031 2.40046 31 P 1 f(0) Ryd( 4f) 0.00028 2.28054 32 P 1 f(C1) Ryd( 4f) 0.00022 2.27945 33 P 1 f(S1) Ryd( 4f) 0.00034 2.40982 34 P 1 f(C2) Ryd( 4f) 0.00059 2.25143 35 P 1 f(S2) Ryd( 4f) 0.00036 2.66318 36 P 1 f(C3) Ryd( 4f) 0.00021 2.20038 37 P 1 f(S3) Ryd( 4f) 0.00023 2.23520 38 C 2 S Cor( 1S) 1.99905 -10.38339 39 C 2 S Val( 2S) 1.00616 -0.27191 40 C 2 S Ryd( 3S) 0.00433 1.23554 41 C 2 S Ryd( 4S) 0.00173 2.10882 42 C 2 S Ryd( 5S) 0.00000 21.27558 43 C 2 px Val( 2p) 1.13713 -0.14186 44 C 2 px Ryd( 3p) 0.00564 1.14551 45 C 2 px Ryd( 4p) 0.00032 2.23324 46 C 2 py Val( 2p) 1.09962 -0.13345 47 C 2 py Ryd( 3p) 0.00529 1.02025 48 C 2 py Ryd( 4p) 0.00029 2.12277 49 C 2 pz Val( 2p) 1.08370 -0.08662 50 C 2 pz Ryd( 3p) 0.00331 1.06819 51 C 2 pz Ryd( 4p) 0.00020 2.80329 52 C 2 dxy Ryd( 3d) 0.00222 1.55731 53 C 2 dxy Ryd( 4d) 0.00023 3.52230 54 C 2 dxz Ryd( 3d) 0.00137 1.53445 55 C 2 dxz Ryd( 4d) 0.00051 3.50101 56 C 2 dyz Ryd( 3d) 0.00152 1.33166 57 C 2 dyz Ryd( 4d) 0.00052 3.40408 58 C 2 dx2y2 Ryd( 3d) 0.00128 1.24053 59 C 2 dx2y2 Ryd( 4d) 0.00028 3.35291 60 C 2 dz2 Ryd( 3d) 0.00161 1.76820 61 C 2 dz2 Ryd( 4d) 0.00042 3.52436 62 C 2 f(0) Ryd( 4f) 0.00018 4.00033 63 C 2 f(C1) Ryd( 4f) 0.00010 3.90077 64 C 2 f(S1) Ryd( 4f) 0.00010 3.73376 65 C 2 f(C2) Ryd( 4f) 0.00004 3.47851 66 C 2 f(S2) Ryd( 4f) 0.00015 3.77749 67 C 2 f(C3) Ryd( 4f) 0.00016 3.29671 68 C 2 f(S3) Ryd( 4f) 0.00021 3.41991 69 C 3 S Cor( 1S) 1.99912 -10.38068 70 C 3 S Val( 2S) 0.96249 -0.22252 71 C 3 S Ryd( 4S) 0.00123 1.57219 72 C 3 S Ryd( 3S) 0.00006 1.38997 73 C 3 S Ryd( 5S) 0.00000 21.60165 74 C 3 px Val( 2p) 1.07126 -0.08663 75 C 3 px Ryd( 3p) 0.00378 1.11562 76 C 3 px Ryd( 4p) 0.00036 1.80220 77 C 3 py Val( 2p) 1.03074 -0.10002 78 C 3 py Ryd( 3p) 0.00258 0.99219 79 C 3 py Ryd( 4p) 0.00052 1.62278 80 C 3 pz Val( 2p) 1.11825 -0.07448 81 C 3 pz Ryd( 3p) 0.00392 1.14729 82 C 3 pz Ryd( 4p) 0.00035 1.85255 83 C 3 dxy Ryd( 3d) 0.00143 1.43021 84 C 3 dxy Ryd( 4d) 0.00018 3.51683 85 C 3 dxz Ryd( 3d) 0.00082 1.63574 86 C 3 dxz Ryd( 4d) 0.00061 3.57117 87 C 3 dyz Ryd( 3d) 0.00051 1.43179 88 C 3 dyz Ryd( 4d) 0.00038 3.39275 89 C 3 dx2y2 Ryd( 3d) 0.00048 1.19810 90 C 3 dx2y2 Ryd( 4d) 0.00023 3.20678 91 C 3 dz2 Ryd( 3d) 0.00132 1.54602 92 C 3 dz2 Ryd( 4d) 0.00038 3.56969 93 C 3 f(0) Ryd( 4f) 0.00005 4.00345 94 C 3 f(C1) Ryd( 4f) 0.00009 3.90523 95 C 3 f(S1) Ryd( 4f) 0.00010 3.66826 96 C 3 f(C2) Ryd( 4f) 0.00003 3.40639 97 C 3 f(S2) Ryd( 4f) 0.00014 3.74962 98 C 3 f(C3) Ryd( 4f) 0.00013 3.39263 99 C 3 f(S3) Ryd( 4f) 0.00015 3.57752 100 C 4 S Cor( 1S) 1.99911 -10.37927 101 C 4 S Val( 2S) 0.96397 -0.22259 102 C 4 S Ryd( 3S) 0.00186 1.15956 103 C 4 S Ryd( 4S) 0.00081 2.03498 104 C 4 S Ryd( 5S) 0.00001 21.25551 105 C 4 px Val( 2p) 1.02747 -0.08349 106 C 4 px Ryd( 3p) 0.00268 1.04532 107 C 4 px Ryd( 4p) 0.00031 2.17587 108 C 4 py Val( 2p) 1.01191 -0.09502 109 C 4 py Ryd( 3p) 0.00215 0.98106 110 C 4 py Ryd( 4p) 0.00040 1.87053 111 C 4 pz Val( 2p) 1.17549 -0.07501 112 C 4 pz Ryd( 3p) 0.00578 1.26455 113 C 4 pz Ryd( 4p) 0.00023 1.64575 114 C 4 dxy Ryd( 3d) 0.00117 1.56457 115 C 4 dxy Ryd( 4d) 0.00024 3.63796 116 C 4 dxz Ryd( 3d) 0.00139 1.43470 117 C 4 dxz Ryd( 4d) 0.00042 3.44197 118 C 4 dyz Ryd( 3d) 0.00086 1.29888 119 C 4 dyz Ryd( 4d) 0.00028 3.31447 120 C 4 dx2y2 Ryd( 3d) 0.00018 1.24881 121 C 4 dx2y2 Ryd( 4d) 0.00030 3.30429 122 C 4 dz2 Ryd( 3d) 0.00105 1.72492 123 C 4 dz2 Ryd( 4d) 0.00051 3.65599 124 C 4 f(0) Ryd( 4f) 0.00010 3.91179 125 C 4 f(C1) Ryd( 4f) 0.00008 3.78789 126 C 4 f(S1) Ryd( 4f) 0.00006 3.54997 127 C 4 f(C2) Ryd( 4f) 0.00003 3.49516 128 C 4 f(S2) Ryd( 4f) 0.00011 3.82506 129 C 4 f(C3) Ryd( 4f) 0.00016 3.51434 130 C 4 f(S3) Ryd( 4f) 0.00015 3.69573 131 C 5 S Cor( 1S) 1.99922 -10.38008 132 C 5 S Val( 2S) 0.97293 -0.23019 133 C 5 S Ryd( 3S) 0.00087 1.27240 134 C 5 S Ryd( 4S) 0.00006 1.41120 135 C 5 S Ryd( 5S) 0.00000 21.65570 136 C 5 px Val( 2p) 1.03838 -0.08225 137 C 5 px Ryd( 3p) 0.00291 0.93657 138 C 5 px Ryd( 4p) 0.00040 1.92635 139 C 5 py Val( 2p) 1.01633 -0.09629 140 C 5 py Ryd( 3p) 0.00234 0.85981 141 C 5 py Ryd( 4p) 0.00037 1.68864 142 C 5 pz Val( 2p) 1.16747 -0.07247 143 C 5 pz Ryd( 3p) 0.00471 1.20777 144 C 5 pz Ryd( 4p) 0.00015 2.19919 145 C 5 dxy Ryd( 3d) 0.00086 1.76396 146 C 5 dxy Ryd( 4d) 0.00019 3.40026 147 C 5 dxz Ryd( 3d) 0.00125 1.66208 148 C 5 dxz Ryd( 4d) 0.00029 3.18937 149 C 5 dyz Ryd( 3d) 0.00092 1.53303 150 C 5 dyz Ryd( 4d) 0.00022 3.03176 151 C 5 dx2y2 Ryd( 3d) 0.00018 1.51382 152 C 5 dx2y2 Ryd( 4d) 0.00019 2.97710 153 C 5 dz2 Ryd( 3d) 0.00114 1.86895 154 C 5 dz2 Ryd( 4d) 0.00071 3.37712 155 C 5 f(0) Ryd( 4f) 0.00011 3.85619 156 C 5 f(C1) Ryd( 4f) 0.00005 3.78425 157 C 5 f(S1) Ryd( 4f) 0.00006 3.53632 158 C 5 f(C2) Ryd( 4f) 0.00002 3.47906 159 C 5 f(S2) Ryd( 4f) 0.00020 3.79748 160 C 5 f(C3) Ryd( 4f) 0.00016 3.48835 161 C 5 f(S3) Ryd( 4f) 0.00018 3.65073 162 C 6 S Cor( 1S) 1.99922 -10.37934 163 C 6 S Val( 2S) 0.97306 -0.22882 164 C 6 S Ryd( 3S) 0.00093 1.29701 165 C 6 S Ryd( 4S) 0.00005 2.01610 166 C 6 S Ryd( 5S) 0.00001 21.20934 167 C 6 px Val( 2p) 1.06279 -0.08338 168 C 6 px Ryd( 3p) 0.00323 0.97320 169 C 6 px Ryd( 4p) 0.00034 1.90356 170 C 6 py Val( 2p) 1.04145 -0.09485 171 C 6 py Ryd( 3p) 0.00266 0.93820 172 C 6 py Ryd( 4p) 0.00032 1.72772 173 C 6 pz Val( 2p) 1.10860 -0.06585 174 C 6 pz Ryd( 3p) 0.00437 1.14371 175 C 6 pz Ryd( 4p) 0.00021 2.21079 176 C 6 dxy Ryd( 3d) 0.00098 1.63045 177 C 6 dxy Ryd( 4d) 0.00014 3.35641 178 C 6 dxz Ryd( 3d) 0.00075 1.73999 179 C 6 dxz Ryd( 4d) 0.00055 3.36755 180 C 6 dyz Ryd( 3d) 0.00051 1.59898 181 C 6 dyz Ryd( 4d) 0.00043 3.20184 182 C 6 dx2y2 Ryd( 3d) 0.00033 1.38853 183 C 6 dx2y2 Ryd( 4d) 0.00013 2.99686 184 C 6 dz2 Ryd( 3d) 0.00206 1.64813 185 C 6 dz2 Ryd( 4d) 0.00034 3.40916 186 C 6 f(0) Ryd( 4f) 0.00012 3.96903 187 C 6 f(C1) Ryd( 4f) 0.00008 3.84681 188 C 6 f(S1) Ryd( 4f) 0.00008 3.66803 189 C 6 f(C2) Ryd( 4f) 0.00002 3.35845 190 C 6 f(S2) Ryd( 4f) 0.00016 3.75206 191 C 6 f(C3) Ryd( 4f) 0.00016 3.43619 192 C 6 f(S3) Ryd( 4f) 0.00018 3.61916 193 C 7 S Cor( 1S) 1.99922 -10.38024 194 C 7 S Val( 2S) 0.97605 -0.23223 195 C 7 S Ryd( 3S) 0.00090 1.21572 196 C 7 S Ryd( 4S) 0.00005 1.54177 197 C 7 S Ryd( 5S) 0.00000 21.61336 198 C 7 px Val( 2p) 1.10050 -0.08738 199 C 7 px Ryd( 3p) 0.00342 1.05222 200 C 7 px Ryd( 4p) 0.00022 1.83834 201 C 7 py Val( 2p) 1.05317 -0.09830 202 C 7 py Ryd( 3p) 0.00281 0.94020 203 C 7 py Ryd( 4p) 0.00026 1.62570 204 C 7 pz Val( 2p) 1.05922 -0.06277 205 C 7 pz Ryd( 3p) 0.00398 1.07108 206 C 7 pz Ryd( 4p) 0.00035 2.18442 207 C 7 dxy Ryd( 3d) 0.00091 1.53857 208 C 7 dxy Ryd( 4d) 0.00031 3.37349 209 C 7 dxz Ryd( 3d) 0.00114 1.56790 210 C 7 dxz Ryd( 4d) 0.00049 3.35645 211 C 7 dyz Ryd( 3d) 0.00071 1.49714 212 C 7 dyz Ryd( 4d) 0.00036 3.27287 213 C 7 dx2y2 Ryd( 3d) 0.00032 1.23782 214 C 7 dx2y2 Ryd( 4d) 0.00014 3.00129 215 C 7 dz2 Ryd( 3d) 0.00115 1.80070 216 C 7 dz2 Ryd( 4d) 0.00052 3.62928 217 C 7 f(0) Ryd( 4f) 0.00012 4.00377 218 C 7 f(C1) Ryd( 4f) 0.00008 3.89638 219 C 7 f(S1) Ryd( 4f) 0.00010 3.70218 220 C 7 f(C2) Ryd( 4f) 0.00001 3.45779 221 C 7 f(S2) Ryd( 4f) 0.00009 3.78077 222 C 7 f(C3) Ryd( 4f) 0.00013 3.26748 223 C 7 f(S3) Ryd( 4f) 0.00021 3.46345 224 O 8 S Cor( 1S) 1.99979 -19.39223 225 O 8 S Val( 2S) 1.72386 -1.05676 226 O 8 S Ryd( 3S) 0.00687 1.46781 227 O 8 S Ryd( 4S) 0.00009 5.62538 228 O 8 S Ryd( 5S) 0.00000 41.55292 229 O 8 px Val( 2p) 1.82892 -0.40619 230 O 8 px Ryd( 3p) 0.00143 1.22047 231 O 8 px Ryd( 4p) 0.00008 3.09222 232 O 8 py Val( 2p) 1.77274 -0.43415 233 O 8 py Ryd( 3p) 0.00128 1.63598 234 O 8 py Ryd( 4p) 0.00018 3.29406 235 O 8 pz Val( 2p) 1.82849 -0.40971 236 O 8 pz Ryd( 3p) 0.00113 1.04464 237 O 8 pz Ryd( 4p) 0.00012 3.19814 238 O 8 dxy Ryd( 3d) 0.00107 2.44554 239 O 8 dxy Ryd( 4d) 0.00002 6.65355 240 O 8 dxz Ryd( 3d) 0.00121 2.25036 241 O 8 dxz Ryd( 4d) 0.00003 6.58790 242 O 8 dyz Ryd( 3d) 0.00149 2.24021 243 O 8 dyz Ryd( 4d) 0.00005 6.60617 244 O 8 dx2y2 Ryd( 3d) 0.00059 2.27129 245 O 8 dx2y2 Ryd( 4d) 0.00001 6.59706 246 O 8 dz2 Ryd( 3d) 0.00163 2.26850 247 O 8 dz2 Ryd( 4d) 0.00004 6.59868 248 O 8 f(0) Ryd( 4f) 0.00004 5.27375 249 O 8 f(C1) Ryd( 4f) 0.00005 5.29447 250 O 8 f(S1) Ryd( 4f) 0.00006 5.34265 251 O 8 f(C2) Ryd( 4f) 0.00007 5.27446 252 O 8 f(S2) Ryd( 4f) 0.00009 5.32788 253 O 8 f(C3) Ryd( 4f) 0.00007 5.39454 254 O 8 f(S3) Ryd( 4f) 0.00016 5.26949 255 Si 9 S Cor( 1S) 2.00000 -66.10807 256 Si 9 S Cor( 2S) 1.99803 -6.32347 257 Si 9 S Val( 3S) 0.75029 -0.10409 258 Si 9 S Ryd( 4S) 0.00138 0.90255 259 Si 9 S Ryd( 5S) 0.00026 6.73440 260 Si 9 px Cor( 2p) 1.99971 -3.85061 261 Si 9 px Val( 3p) 0.46348 0.06638 262 Si 9 px Ryd( 5p) 0.00141 1.07049 263 Si 9 px Ryd( 4p) 0.00080 0.83766 264 Si 9 px Ryd( 6p) 0.00006 6.26273 265 Si 9 py Cor( 2p) 1.99959 -3.85048 266 Si 9 py Val( 3p) 0.37156 0.08717 267 Si 9 py Ryd( 5p) 0.00308 1.09059 268 Si 9 py Ryd( 4p) 0.00081 0.87764 269 Si 9 py Ryd( 6p) 0.00006 6.26884 270 Si 9 pz Cor( 2p) 1.99975 -3.85136 271 Si 9 pz Val( 3p) 0.64459 0.06521 272 Si 9 pz Ryd( 5p) 0.00157 1.16746 273 Si 9 pz Ryd( 4p) 0.00081 1.06865 274 Si 9 pz Ryd( 6p) 0.00004 6.22678 275 Si 9 dxy Ryd( 4d) 0.00436 2.14685 276 Si 9 dxy Ryd( 3d) 0.00072 1.25810 277 Si 9 dxz Ryd( 4d) 0.00312 2.18291 278 Si 9 dxz Ryd( 3d) 0.00142 1.21727 279 Si 9 dyz Ryd( 4d) 0.00369 1.98532 280 Si 9 dyz Ryd( 3d) 0.00075 1.25191 281 Si 9 dx2y2 Ryd( 4d) 0.00562 1.78010 282 Si 9 dx2y2 Ryd( 3d) 0.00075 1.08135 283 Si 9 dz2 Ryd( 4d) 0.00600 1.93724 284 Si 9 dz2 Ryd( 3d) 0.00072 1.35607 285 Si 9 f(0) Ryd( 4f) 0.00049 2.15497 286 Si 9 f(C1) Ryd( 4f) 0.00011 2.07052 287 Si 9 f(S1) Ryd( 4f) 0.00033 1.86561 288 Si 9 f(C2) Ryd( 4f) 0.00051 1.75035 289 Si 9 f(S2) Ryd( 4f) 0.00043 2.03550 290 Si 9 f(C3) Ryd( 4f) 0.00066 2.22498 291 Si 9 f(S3) Ryd( 4f) 0.00038 2.11315 292 H 10 S Val( 1S) 1.15875 -0.10703 293 H 10 S Ryd( 2S) 0.00312 0.97952 294 H 10 S Ryd( 3S) 0.00010 2.29309 295 H 10 px Ryd( 2p) 0.00063 2.42113 296 H 10 py Ryd( 2p) 0.00049 2.28264 297 H 10 pz Ryd( 2p) 0.00075 2.38653 298 C 11 S Cor( 1S) 1.99943 -10.36493 299 C 11 S Val( 2S) 1.14534 -0.33345 300 C 11 S Ryd( 3S) 0.00480 1.80146 301 C 11 S Ryd( 4S) 0.00069 2.08273 302 C 11 S Ryd( 5S) 0.00000 21.35088 303 C 11 px Val( 2p) 1.22431 -0.11237 304 C 11 px Ryd( 3p) 0.00127 1.05803 305 C 11 px Ryd( 4p) 0.00032 1.59485 306 C 11 py Val( 2p) 1.10589 -0.10577 307 C 11 py Ryd( 3p) 0.00276 1.13841 308 C 11 py Ryd( 4p) 0.00035 1.77159 309 C 11 pz Val( 2p) 1.24195 -0.12135 310 C 11 pz Ryd( 3p) 0.00263 1.13152 311 C 11 pz Ryd( 4p) 0.00060 1.66928 312 C 11 dxy Ryd( 3d) 0.00093 1.19338 313 C 11 dxy Ryd( 4d) 0.00030 3.34302 314 C 11 dxz Ryd( 3d) 0.00296 1.17469 315 C 11 dxz Ryd( 4d) 0.00015 3.25624 316 C 11 dyz Ryd( 3d) 0.00304 1.26827 317 C 11 dyz Ryd( 4d) 0.00033 3.39420 318 C 11 dx2y2 Ryd( 3d) 0.00181 1.31706 319 C 11 dx2y2 Ryd( 4d) 0.00036 3.57914 320 C 11 dz2 Ryd( 3d) 0.00159 1.33673 321 C 11 dz2 Ryd( 4d) 0.00027 3.54000 322 C 11 f(0) Ryd( 4f) 0.00007 3.44641 323 C 11 f(C1) Ryd( 4f) 0.00013 3.54682 324 C 11 f(S1) Ryd( 4f) 0.00008 3.56317 325 C 11 f(C2) Ryd( 4f) 0.00004 3.38869 326 C 11 f(S2) Ryd( 4f) 0.00003 3.38306 327 C 11 f(C3) Ryd( 4f) 0.00008 3.65198 328 C 11 f(S3) Ryd( 4f) 0.00005 3.45281 329 C 12 S Cor( 1S) 1.99945 -10.38033 330 C 12 S Val( 2S) 1.13726 -0.35595 331 C 12 S Ryd( 4S) 0.00344 1.96770 332 C 12 S Ryd( 3S) 0.00049 1.90192 333 C 12 S Ryd( 5S) 0.00000 21.36681 334 C 12 px Val( 2p) 1.19109 -0.12120 335 C 12 px Ryd( 3p) 0.00192 1.07343 336 C 12 px Ryd( 4p) 0.00025 1.69735 337 C 12 py Val( 2p) 1.15324 -0.14082 338 C 12 py Ryd( 3p) 0.00169 1.16392 339 C 12 py Ryd( 4p) 0.00045 1.63278 340 C 12 pz Val( 2p) 1.23370 -0.13877 341 C 12 pz Ryd( 3p) 0.00206 1.11077 342 C 12 pz Ryd( 4p) 0.00051 1.63695 343 C 12 dxy Ryd( 3d) 0.00170 1.21788 344 C 12 dxy Ryd( 4d) 0.00018 3.34856 345 C 12 dxz Ryd( 3d) 0.00148 1.15369 346 C 12 dxz Ryd( 4d) 0.00010 3.17022 347 C 12 dyz Ryd( 3d) 0.00304 1.29867 348 C 12 dyz Ryd( 4d) 0.00022 3.37145 349 C 12 dx2y2 Ryd( 3d) 0.00226 1.29523 350 C 12 dx2y2 Ryd( 4d) 0.00035 3.42015 351 C 12 dz2 Ryd( 3d) 0.00150 1.31342 352 C 12 dz2 Ryd( 4d) 0.00029 3.51398 353 C 12 f(0) Ryd( 4f) 0.00010 3.49197 354 C 12 f(C1) Ryd( 4f) 0.00007 3.50345 355 C 12 f(S1) Ryd( 4f) 0.00008 3.49455 356 C 12 f(C2) Ryd( 4f) 0.00003 3.40054 357 C 12 f(S2) Ryd( 4f) 0.00005 3.40711 358 C 12 f(C3) Ryd( 4f) 0.00011 3.54196 359 C 12 f(S3) Ryd( 4f) 0.00003 3.51065 360 C 13 S Cor( 1S) 1.99914 -10.36350 361 C 13 S Val( 2S) 1.04328 -0.28129 362 C 13 S Ryd( 3S) 0.00531 1.39142 363 C 13 S Ryd( 4S) 0.00089 2.27108 364 C 13 S Ryd( 5S) 0.00000 21.27421 365 C 13 px Val( 2p) 1.16124 -0.13769 366 C 13 px Ryd( 3p) 0.00528 1.16014 367 C 13 px Ryd( 4p) 0.00032 2.10393 368 C 13 py Val( 2p) 1.19127 -0.14369 369 C 13 py Ryd( 3p) 0.00568 1.20033 370 C 13 py Ryd( 4p) 0.00025 2.26441 371 C 13 pz Val( 2p) 1.09742 -0.08443 372 C 13 pz Ryd( 3p) 0.00390 1.15483 373 C 13 pz Ryd( 4p) 0.00029 2.62422 374 C 13 dxy Ryd( 3d) 0.00349 1.32282 375 C 13 dxy Ryd( 4d) 0.00024 3.53189 376 C 13 dxz Ryd( 3d) 0.00145 1.34793 377 C 13 dxz Ryd( 4d) 0.00050 3.44286 378 C 13 dyz Ryd( 3d) 0.00146 1.44785 379 C 13 dyz Ryd( 4d) 0.00054 3.49021 380 C 13 dx2y2 Ryd( 3d) 0.00078 1.09268 381 C 13 dx2y2 Ryd( 4d) 0.00027 3.33373 382 C 13 dz2 Ryd( 3d) 0.00161 1.72670 383 C 13 dz2 Ryd( 4d) 0.00054 3.52354 384 C 13 f(0) Ryd( 4f) 0.00017 3.98410 385 C 13 f(C1) Ryd( 4f) 0.00010 3.78876 386 C 13 f(S1) Ryd( 4f) 0.00012 3.80032 387 C 13 f(C2) Ryd( 4f) 0.00002 3.44204 388 C 13 f(S2) Ryd( 4f) 0.00017 3.77232 389 C 13 f(C3) Ryd( 4f) 0.00024 3.36435 390 C 13 f(S3) Ryd( 4f) 0.00019 3.27739 391 C 14 S Cor( 1S) 1.99920 -10.37894 392 C 14 S Val( 2S) 0.96660 -0.22231 393 C 14 S Ryd( 3S) 0.00090 1.41518 394 C 14 S Ryd( 4S) 0.00007 1.51195 395 C 14 S Ryd( 5S) 0.00000 21.63181 396 C 14 px Val( 2p) 1.01299 -0.08903 397 C 14 px Ryd( 3p) 0.00241 0.91317 398 C 14 px Ryd( 4p) 0.00031 1.80736 399 C 14 py Val( 2p) 1.02057 -0.08424 400 C 14 py Ryd( 3p) 0.00232 0.94886 401 C 14 py Ryd( 4p) 0.00030 1.86443 402 C 14 pz Val( 2p) 1.17106 -0.07088 403 C 14 pz Ryd( 3p) 0.00610 1.16987 404 C 14 pz Ryd( 4p) 0.00016 2.20241 405 C 14 dxy Ryd( 3d) 0.00092 1.63157 406 C 14 dxy Ryd( 4d) 0.00030 3.62069 407 C 14 dxz Ryd( 3d) 0.00093 1.38622 408 C 14 dxz Ryd( 4d) 0.00033 3.25841 409 C 14 dyz Ryd( 3d) 0.00104 1.42506 410 C 14 dyz Ryd( 4d) 0.00037 3.30845 411 C 14 dx2y2 Ryd( 3d) 0.00009 1.30647 412 C 14 dx2y2 Ryd( 4d) 0.00025 3.18546 413 C 14 dz2 Ryd( 3d) 0.00087 1.74135 414 C 14 dz2 Ryd( 4d) 0.00067 3.57298 415 C 14 f(0) Ryd( 4f) 0.00011 3.86786 416 C 14 f(C1) Ryd( 4f) 0.00007 3.60436 417 C 14 f(S1) Ryd( 4f) 0.00005 3.69226 418 C 14 f(C2) Ryd( 4f) 0.00001 3.47205 419 C 14 f(S2) Ryd( 4f) 0.00018 3.82864 420 C 14 f(C3) Ryd( 4f) 0.00015 3.61337 421 C 14 f(S3) Ryd( 4f) 0.00016 3.53834 422 C 15 S Cor( 1S) 1.99918 -10.37758 423 C 15 S Val( 2S) 0.96608 -0.22052 424 C 15 S Ryd( 3S) 0.00150 1.19439 425 C 15 S Ryd( 4S) 0.00084 2.00915 426 C 15 S Ryd( 5S) 0.00001 21.30793 427 C 15 px Val( 2p) 1.02951 -0.08762 428 C 15 px Ryd( 3p) 0.00292 1.01694 429 C 15 px Ryd( 4p) 0.00031 1.95878 430 C 15 py Val( 2p) 1.05508 -0.08267 431 C 15 py Ryd( 3p) 0.00364 1.11964 432 C 15 py Ryd( 4p) 0.00024 2.03118 433 C 15 pz Val( 2p) 1.11290 -0.06374 434 C 15 pz Ryd( 3p) 0.00438 1.17431 435 C 15 pz Ryd( 4p) 0.00033 1.87698 436 C 15 dxy Ryd( 3d) 0.00171 1.42245 437 C 15 dxy Ryd( 4d) 0.00019 3.57395 438 C 15 dxz Ryd( 3d) 0.00066 1.45062 439 C 15 dxz Ryd( 4d) 0.00048 3.46181 440 C 15 dyz Ryd( 3d) 0.00087 1.54389 441 C 15 dyz Ryd( 4d) 0.00058 3.52914 442 C 15 dx2y2 Ryd( 3d) 0.00032 1.14297 443 C 15 dx2y2 Ryd( 4d) 0.00020 3.26330 444 C 15 dz2 Ryd( 3d) 0.00114 1.62188 445 C 15 dz2 Ryd( 4d) 0.00041 3.60211 446 C 15 f(0) Ryd( 4f) 0.00007 3.97294 447 C 15 f(C1) Ryd( 4f) 0.00009 3.75454 448 C 15 f(S1) Ryd( 4f) 0.00009 3.79395 449 C 15 f(C2) Ryd( 4f) 0.00002 3.38970 450 C 15 f(S2) Ryd( 4f) 0.00014 3.79951 451 C 15 f(C3) Ryd( 4f) 0.00013 3.55953 452 C 15 f(S3) Ryd( 4f) 0.00012 3.45805 453 C 16 S Cor( 1S) 1.99921 -10.37664 454 C 16 S Val( 2S) 0.97480 -0.22899 455 C 16 S Ryd( 3S) 0.00088 1.23567 456 C 16 S Ryd( 4S) 0.00005 1.36922 457 C 16 S Ryd( 5S) 0.00000 21.68879 458 C 16 px Val( 2p) 1.04876 -0.09205 459 C 16 px Ryd( 3p) 0.00281 0.91924 460 C 16 px Ryd( 4p) 0.00034 1.71121 461 C 16 py Val( 2p) 1.07314 -0.08767 462 C 16 py Ryd( 3p) 0.00308 0.97426 463 C 16 py Ryd( 4p) 0.00033 1.83920 464 C 16 pz Val( 2p) 1.10697 -0.06583 465 C 16 pz Ryd( 3p) 0.00425 1.12804 466 C 16 pz Ryd( 4p) 0.00027 2.18205 467 C 16 dxy Ryd( 3d) 0.00108 1.57019 468 C 16 dxy Ryd( 4d) 0.00021 3.40646 469 C 16 dxz Ryd( 3d) 0.00063 1.57727 470 C 16 dxz Ryd( 4d) 0.00047 3.31452 471 C 16 dyz Ryd( 3d) 0.00072 1.63846 472 C 16 dyz Ryd( 4d) 0.00056 3.36206 473 C 16 dx2y2 Ryd( 3d) 0.00020 1.29731 474 C 16 dx2y2 Ryd( 4d) 0.00017 3.01453 475 C 16 dz2 Ryd( 3d) 0.00196 1.60186 476 C 16 dz2 Ryd( 4d) 0.00039 3.43614 477 C 16 f(0) Ryd( 4f) 0.00013 3.97791 478 C 16 f(C1) Ryd( 4f) 0.00009 3.72946 479 C 16 f(S1) Ryd( 4f) 0.00009 3.76059 480 C 16 f(C2) Ryd( 4f) 0.00002 3.35376 481 C 16 f(S2) Ryd( 4f) 0.00015 3.75495 482 C 16 f(C3) Ryd( 4f) 0.00018 3.54419 483 C 16 f(S3) Ryd( 4f) 0.00015 3.45889 484 C 17 S Cor( 1S) 1.99921 -10.37615 485 C 17 S Val( 2S) 0.97452 -0.22728 486 C 17 S Ryd( 3S) 0.00094 1.26242 487 C 17 S Ryd( 4S) 0.00006 1.83521 488 C 17 S Ryd( 5S) 0.00001 21.44583 489 C 17 px Val( 2p) 1.02512 -0.08788 490 C 17 px Ryd( 3p) 0.00248 0.91421 491 C 17 px Ryd( 4p) 0.00038 1.80872 492 C 17 py Val( 2p) 1.02733 -0.08258 493 C 17 py Ryd( 3p) 0.00271 0.91353 494 C 17 py Ryd( 4p) 0.00038 1.90526 495 C 17 pz Val( 2p) 1.16704 -0.06838 496 C 17 pz Ryd( 3p) 0.00527 1.20952 497 C 17 pz Ryd( 4p) 0.00012 2.17014 498 C 17 dxy Ryd( 3d) 0.00103 1.69060 499 C 17 dxy Ryd( 4d) 0.00021 3.48812 500 C 17 dxz Ryd( 3d) 0.00100 1.51811 501 C 17 dxz Ryd( 4d) 0.00028 3.17004 502 C 17 dyz Ryd( 3d) 0.00141 1.52014 503 C 17 dyz Ryd( 4d) 0.00025 3.21038 504 C 17 dx2y2 Ryd( 3d) 0.00015 1.42802 505 C 17 dx2y2 Ryd( 4d) 0.00017 3.06921 506 C 17 dz2 Ryd( 3d) 0.00119 1.77095 507 C 17 dz2 Ryd( 4d) 0.00070 3.44688 508 C 17 f(0) Ryd( 4f) 0.00012 3.85287 509 C 17 f(C1) Ryd( 4f) 0.00006 3.62928 510 C 17 f(S1) Ryd( 4f) 0.00006 3.68344 511 C 17 f(C2) Ryd( 4f) 0.00001 3.47895 512 C 17 f(S2) Ryd( 4f) 0.00021 3.83806 513 C 17 f(C3) Ryd( 4f) 0.00017 3.61554 514 C 17 f(S3) Ryd( 4f) 0.00017 3.55921 515 C 18 S Cor( 1S) 1.99922 -10.37960 516 C 18 S Val( 2S) 0.97710 -0.23167 517 C 18 S Ryd( 3S) 0.00090 1.21213 518 C 18 S Ryd( 4S) 0.00006 1.46195 519 C 18 S Ryd( 5S) 0.00001 21.69409 520 C 18 px Val( 2p) 1.06599 -0.09357 521 C 18 px Ryd( 3p) 0.00310 0.97211 522 C 18 px Ryd( 4p) 0.00022 1.67660 523 C 18 py Val( 2p) 1.07847 -0.08861 524 C 18 py Ryd( 3p) 0.00323 1.00675 525 C 18 py Ryd( 4p) 0.00025 1.78490 526 C 18 pz Val( 2p) 1.06029 -0.06140 527 C 18 pz Ryd( 3p) 0.00391 1.07653 528 C 18 pz Ryd( 4p) 0.00035 2.17716 529 C 18 dxy Ryd( 3d) 0.00086 1.57867 530 C 18 dxy Ryd( 4d) 0.00034 3.39017 531 C 18 dxz Ryd( 3d) 0.00086 1.51658 532 C 18 dxz Ryd( 4d) 0.00041 3.26931 533 C 18 dyz Ryd( 3d) 0.00092 1.57482 534 C 18 dyz Ryd( 4d) 0.00046 3.33370 535 C 18 dx2y2 Ryd( 3d) 0.00031 1.23776 536 C 18 dx2y2 Ryd( 4d) 0.00010 2.97190 537 C 18 dz2 Ryd( 3d) 0.00130 1.78961 538 C 18 dz2 Ryd( 4d) 0.00051 3.60439 539 C 18 f(0) Ryd( 4f) 0.00013 3.99857 540 C 18 f(C1) Ryd( 4f) 0.00010 3.77164 541 C 18 f(S1) Ryd( 4f) 0.00009 3.81271 542 C 18 f(C2) Ryd( 4f) 0.00001 3.44850 543 C 18 f(S2) Ryd( 4f) 0.00010 3.79805 544 C 18 f(C3) Ryd( 4f) 0.00017 3.40180 545 C 18 f(S3) Ryd( 4f) 0.00016 3.33829 546 H 19 S Val( 1S) 0.78563 0.05933 547 H 19 S Ryd( 2S) 0.00050 1.18436 548 H 19 S Ryd( 3S) 0.00022 1.69515 549 H 19 px Ryd( 2p) 0.00008 2.45973 550 H 19 py Ryd( 2p) 0.00006 2.52068 551 H 19 pz Ryd( 2p) 0.00039 3.03477 552 H 20 S Val( 1S) 0.78057 0.06581 553 H 20 S Ryd( 2S) 0.00134 0.79638 554 H 20 S Ryd( 3S) 0.00033 2.34452 555 H 20 px Ryd( 2p) 0.00012 2.54853 556 H 20 py Ryd( 2p) 0.00016 2.62676 557 H 20 pz Ryd( 2p) 0.00018 2.96725 558 H 21 S Val( 1S) 0.78265 0.05553 559 H 21 S Ryd( 2S) 0.00033 1.20990 560 H 21 S Ryd( 3S) 0.00020 1.57105 561 H 21 px Ryd( 2p) 0.00014 2.50326 562 H 21 py Ryd( 2p) 0.00019 2.60668 563 H 21 pz Ryd( 2p) 0.00025 2.87888 564 H 22 S Val( 1S) 0.78089 0.05890 565 H 22 S Ryd( 2S) 0.00040 1.21781 566 H 22 S Ryd( 3S) 0.00018 1.64443 567 H 22 px Ryd( 2p) 0.00010 2.47034 568 H 22 py Ryd( 2p) 0.00008 2.52393 569 H 22 pz Ryd( 2p) 0.00040 3.04105 570 H 23 S Val( 1S) 0.78346 0.05521 571 H 23 S Ryd( 2S) 0.00030 1.09153 572 H 23 S Ryd( 3S) 0.00020 1.68542 573 H 23 px Ryd( 2p) 0.00022 2.56823 574 H 23 py Ryd( 2p) 0.00023 2.63948 575 H 23 pz Ryd( 2p) 0.00008 2.80053 576 H 24 S Val( 1S) 0.77230 0.03354 577 H 24 S Ryd( 2S) 0.00061 1.28815 578 H 24 S Ryd( 3S) 0.00012 1.32196 579 H 24 px Ryd( 2p) 0.00027 3.00126 580 H 24 py Ryd( 2p) 0.00012 2.44267 581 H 24 pz Ryd( 2p) 0.00009 2.32654 582 H 25 S Val( 1S) 0.76494 0.04527 583 H 25 S Ryd( 2S) 0.00046 1.21065 584 H 25 S Ryd( 3S) 0.00017 1.46001 585 H 25 px Ryd( 2p) 0.00009 2.33379 586 H 25 py Ryd( 2p) 0.00012 2.46100 587 H 25 pz Ryd( 2p) 0.00027 2.97898 588 C 26 S Cor( 1S) 1.99948 -10.37444 589 C 26 S Val( 2S) 1.04453 -0.28760 590 C 26 S Ryd( 3S) 0.00092 1.30512 591 C 26 S Ryd( 4S) 0.00014 2.95359 592 C 26 S Ryd( 5S) 0.00000 20.90794 593 C 26 px Val( 2p) 1.19652 -0.09892 594 C 26 px Ryd( 3p) 0.00158 1.15589 595 C 26 px Ryd( 4p) 0.00010 1.64266 596 C 26 py Val( 2p) 1.09890 -0.09404 597 C 26 py Ryd( 3p) 0.00135 1.02679 598 C 26 py Ryd( 4p) 0.00025 1.71527 599 C 26 pz Val( 2p) 1.04730 -0.08420 600 C 26 pz Ryd( 3p) 0.00172 1.01291 601 C 26 pz Ryd( 4p) 0.00019 1.69341 602 C 26 dxy Ryd( 3d) 0.00102 1.49081 603 C 26 dxy Ryd( 4d) 0.00024 3.19620 604 C 26 dxz Ryd( 3d) 0.00038 1.43405 605 C 26 dxz Ryd( 4d) 0.00022 3.06237 606 C 26 dyz Ryd( 3d) 0.00059 1.46301 607 C 26 dyz Ryd( 4d) 0.00052 3.25928 608 C 26 dx2y2 Ryd( 3d) 0.00197 1.54895 609 C 26 dx2y2 Ryd( 4d) 0.00012 3.33103 610 C 26 dz2 Ryd( 3d) 0.00166 1.54291 611 C 26 dz2 Ryd( 4d) 0.00024 3.52951 612 C 26 f(0) Ryd( 4f) 0.00009 3.74137 613 C 26 f(C1) Ryd( 4f) 0.00001 3.52652 614 C 26 f(S1) Ryd( 4f) 0.00003 3.66764 615 C 26 f(C2) Ryd( 4f) 0.00003 3.53383 616 C 26 f(S2) Ryd( 4f) 0.00002 3.59133 617 C 26 f(C3) Ryd( 4f) 0.00006 3.58184 618 C 26 f(S3) Ryd( 4f) 0.00005 3.59492 619 C 27 S Cor( 1S) 1.99947 -10.37536 620 C 27 S Val( 2S) 1.04238 -0.29045 621 C 27 S Ryd( 3S) 0.00097 1.27308 622 C 27 S Ryd( 4S) 0.00014 2.96531 623 C 27 S Ryd( 5S) 0.00000 20.94113 624 C 27 px Val( 2p) 1.16348 -0.10171 625 C 27 px Ryd( 3p) 0.00136 1.05754 626 C 27 px Ryd( 4p) 0.00008 1.58801 627 C 27 py Val( 2p) 1.13987 -0.10039 628 C 27 py Ryd( 3p) 0.00199 1.11306 629 C 27 py Ryd( 4p) 0.00034 1.81981 630 C 27 pz Val( 2p) 1.05456 -0.08877 631 C 27 pz Ryd( 3p) 0.00161 1.00632 632 C 27 pz Ryd( 4p) 0.00017 1.67621 633 C 27 dxy Ryd( 3d) 0.00194 1.48829 634 C 27 dxy Ryd( 4d) 0.00018 3.26734 635 C 27 dxz Ryd( 3d) 0.00033 1.41093 636 C 27 dxz Ryd( 4d) 0.00029 3.08119 637 C 27 dyz Ryd( 3d) 0.00061 1.43524 638 C 27 dyz Ryd( 4d) 0.00037 3.23634 639 C 27 dx2y2 Ryd( 3d) 0.00113 1.50030 640 C 27 dx2y2 Ryd( 4d) 0.00030 3.27855 641 C 27 dz2 Ryd( 3d) 0.00174 1.52261 642 C 27 dz2 Ryd( 4d) 0.00024 3.53492 643 C 27 f(0) Ryd( 4f) 0.00009 3.72546 644 C 27 f(C1) Ryd( 4f) 0.00001 3.57287 645 C 27 f(S1) Ryd( 4f) 0.00003 3.63453 646 C 27 f(C2) Ryd( 4f) 0.00002 3.57456 647 C 27 f(S2) Ryd( 4f) 0.00003 3.53467 648 C 27 f(C3) Ryd( 4f) 0.00009 3.71674 649 C 27 f(S3) Ryd( 4f) 0.00003 3.46396 650 H 28 S Val( 1S) 0.78193 0.05500 651 H 28 S Ryd( 2S) 0.00027 1.16775 652 H 28 S Ryd( 3S) 0.00020 1.61504 653 H 28 px Ryd( 2p) 0.00026 2.71213 654 H 28 py Ryd( 2p) 0.00019 2.49598 655 H 28 pz Ryd( 2p) 0.00008 2.80603 656 H 29 S Val( 1S) 0.78446 0.05107 657 H 29 S Ryd( 2S) 0.00138 0.75278 658 H 29 S Ryd( 3S) 0.00025 2.31197 659 H 29 px Ryd( 2p) 0.00013 2.66812 660 H 29 py Ryd( 2p) 0.00010 2.45553 661 H 29 pz Ryd( 2p) 0.00017 2.94052 662 H 30 S Val( 1S) 0.77664 0.06028 663 H 30 S Ryd( 2S) 0.00128 0.75564 664 H 30 S Ryd( 3S) 0.00029 2.29844 665 H 30 px Ryd( 2p) 0.00008 2.58834 666 H 30 py Ryd( 2p) 0.00008 2.45260 667 H 30 pz Ryd( 2p) 0.00027 3.10758 668 H 31 S Val( 1S) 0.78939 0.04841 669 H 31 S Ryd( 2S) 0.00063 1.10825 670 H 31 S Ryd( 3S) 0.00010 1.47294 671 H 31 px Ryd( 2p) 0.00017 2.54019 672 H 31 py Ryd( 2p) 0.00024 2.75178 673 H 31 pz Ryd( 2p) 0.00019 2.61193 674 H 32 S Val( 1S) 0.80608 0.03530 675 H 32 S Ryd( 2S) 0.00079 1.22343 676 H 32 S Ryd( 3S) 0.00009 1.36668 677 H 32 px Ryd( 2p) 0.00033 2.85448 678 H 32 py Ryd( 2p) 0.00014 2.51632 679 H 32 pz Ryd( 2p) 0.00015 2.54808 680 H 33 S Val( 1S) 0.79835 0.03621 681 H 33 S Ryd( 2S) 0.00080 1.20144 682 H 33 S Ryd( 3S) 0.00010 1.40477 683 H 33 px Ryd( 2p) 0.00035 2.96573 684 H 33 py Ryd( 2p) 0.00010 2.40473 685 H 33 pz Ryd( 2p) 0.00015 2.54258 686 H 34 S Val( 1S) 0.78214 0.04722 687 H 34 S Ryd( 3S) 0.00057 1.41733 688 H 34 S Ryd( 2S) 0.00013 1.22054 689 H 34 px Ryd( 2p) 0.00032 3.03823 690 H 34 py Ryd( 2p) 0.00012 2.50157 691 H 34 pz Ryd( 2p) 0.00008 2.36522 692 H 35 S Val( 1S) 0.76752 0.06884 693 H 35 S Ryd( 3S) 0.00055 1.31877 694 H 35 S Ryd( 2S) 0.00014 1.31300 695 H 35 px Ryd( 2p) 0.00007 2.35650 696 H 35 py Ryd( 2p) 0.00010 2.50641 697 H 35 pz Ryd( 2p) 0.00028 2.97367 698 H 36 S Val( 1S) 0.78157 0.05404 699 H 36 S Ryd( 2S) 0.00033 1.20393 700 H 36 S Ryd( 3S) 0.00019 1.63482 701 H 36 px Ryd( 2p) 0.00009 2.57798 702 H 36 py Ryd( 2p) 0.00008 2.40460 703 H 36 pz Ryd( 2p) 0.00040 3.01489 704 H 37 S Val( 1S) 0.77953 0.05760 705 H 37 S Ryd( 2S) 0.00033 1.23178 706 H 37 S Ryd( 3S) 0.00018 1.63139 707 H 37 px Ryd( 2p) 0.00017 2.64951 708 H 37 py Ryd( 2p) 0.00016 2.48194 709 H 37 pz Ryd( 2p) 0.00024 2.89719 710 C 38 S Cor( 1S) 1.99912 -10.36553 711 C 38 S Val( 2S) 1.04271 -0.28232 712 C 38 S Ryd( 3S) 0.00509 1.50336 713 C 38 S Ryd( 4S) 0.00024 1.74629 714 C 38 S Ryd( 5S) 0.00000 21.14721 715 C 38 px Val( 2p) 1.24219 -0.15290 716 C 38 px Ryd( 3p) 0.00686 1.33656 717 C 38 px Ryd( 4p) 0.00032 2.15903 718 C 38 py Val( 2p) 1.06981 -0.07612 719 C 38 py Ryd( 3p) 0.00325 1.06546 720 C 38 py Ryd( 4p) 0.00018 2.74690 721 C 38 pz Val( 2p) 1.12484 -0.13537 722 C 38 pz Ryd( 3p) 0.00352 1.02771 723 C 38 pz Ryd( 4p) 0.00029 1.79248 724 C 38 dxy Ryd( 3d) 0.00217 1.29559 725 C 38 dxy Ryd( 4d) 0.00058 3.57536 726 C 38 dxz Ryd( 3d) 0.00363 1.31138 727 C 38 dxz Ryd( 4d) 0.00034 3.46535 728 C 38 dyz Ryd( 3d) 0.00081 1.23558 729 C 38 dyz Ryd( 4d) 0.00051 3.43854 730 C 38 dx2y2 Ryd( 3d) 0.00190 1.64826 731 C 38 dx2y2 Ryd( 4d) 0.00043 3.48375 732 C 38 dz2 Ryd( 3d) 0.00088 1.22958 733 C 38 dz2 Ryd( 4d) 0.00030 3.37078 734 C 38 f(0) Ryd( 4f) 0.00021 3.43217 735 C 38 f(C1) Ryd( 4f) 0.00022 3.24001 736 C 38 f(S1) Ryd( 4f) 0.00012 3.55608 737 C 38 f(C2) Ryd( 4f) 0.00021 3.59265 738 C 38 f(S2) Ryd( 4f) 0.00015 3.68631 739 C 38 f(C3) Ryd( 4f) 0.00018 3.86066 740 C 38 f(S3) Ryd( 4f) 0.00007 3.80107 741 C 39 S Cor( 1S) 1.99919 -10.37879 742 C 39 S Val( 2S) 0.96663 -0.22234 743 C 39 S Ryd( 4S) 0.00124 1.52476 744 C 39 S Ryd( 3S) 0.00018 1.44578 745 C 39 S Ryd( 5S) 0.00000 21.52436 746 C 39 px Val( 2p) 1.05155 -0.07778 747 C 39 px Ryd( 3p) 0.00295 1.11408 748 C 39 px Ryd( 4p) 0.00029 2.03075 749 C 39 py Val( 2p) 1.15483 -0.07306 750 C 39 py Ryd( 3p) 0.00517 1.23907 751 C 39 py Ryd( 4p) 0.00025 1.65255 752 C 39 pz Val( 2p) 1.00203 -0.09577 753 C 39 pz Ryd( 3p) 0.00189 0.90432 754 C 39 pz Ryd( 4p) 0.00039 1.68484 755 C 39 dxy Ryd( 3d) 0.00118 1.53655 756 C 39 dxy Ryd( 4d) 0.00056 3.47770 757 C 39 dxz Ryd( 3d) 0.00094 1.51755 758 C 39 dxz Ryd( 4d) 0.00024 3.54017 759 C 39 dyz Ryd( 3d) 0.00053 1.34053 760 C 39 dyz Ryd( 4d) 0.00027 3.26097 761 C 39 dx2y2 Ryd( 3d) 0.00121 1.55115 762 C 39 dx2y2 Ryd( 4d) 0.00045 3.49648 763 C 39 dz2 Ryd( 3d) 0.00030 1.35514 764 C 39 dz2 Ryd( 4d) 0.00029 3.31973 765 C 39 f(0) Ryd( 4f) 0.00011 3.51528 766 C 39 f(C1) Ryd( 4f) 0.00016 3.48677 767 C 39 f(S1) Ryd( 4f) 0.00008 3.53477 768 C 39 f(C2) Ryd( 4f) 0.00011 3.72120 769 C 39 f(S2) Ryd( 4f) 0.00012 3.67130 770 C 39 f(C3) Ryd( 4f) 0.00008 3.91466 771 C 39 f(S3) Ryd( 4f) 0.00004 3.70763 772 C 40 S Cor( 1S) 1.99918 -10.37941 773 C 40 S Val( 2S) 0.96484 -0.22168 774 C 40 S Ryd( 4S) 0.00130 1.50507 775 C 40 S Ryd( 3S) 0.00022 1.46555 776 C 40 S Ryd( 5S) 0.00000 21.54922 777 C 40 px Val( 2p) 1.04730 -0.07833 778 C 40 px Ryd( 3p) 0.00300 1.09312 779 C 40 px Ryd( 4p) 0.00028 2.04255 780 C 40 py Val( 2p) 1.13854 -0.07229 781 C 40 py Ryd( 3p) 0.00482 1.21692 782 C 40 py Ryd( 4p) 0.00026 1.75084 783 C 40 pz Val( 2p) 1.02133 -0.09776 784 C 40 pz Ryd( 3p) 0.00245 0.93099 785 C 40 pz Ryd( 4p) 0.00044 1.60582 786 C 40 dxy Ryd( 3d) 0.00093 1.58833 787 C 40 dxy Ryd( 4d) 0.00056 3.51471 788 C 40 dxz Ryd( 3d) 0.00120 1.45582 789 C 40 dxz Ryd( 4d) 0.00021 3.49511 790 C 40 dyz Ryd( 3d) 0.00059 1.38253 791 C 40 dyz Ryd( 4d) 0.00037 3.30521 792 C 40 dx2y2 Ryd( 3d) 0.00124 1.54009 793 C 40 dx2y2 Ryd( 4d) 0.00046 3.49328 794 C 40 dz2 Ryd( 3d) 0.00027 1.31829 795 C 40 dz2 Ryd( 4d) 0.00020 3.26451 796 C 40 f(0) Ryd( 4f) 0.00012 3.53891 797 C 40 f(C1) Ryd( 4f) 0.00014 3.46269 798 C 40 f(S1) Ryd( 4f) 0.00005 3.44160 799 C 40 f(C2) Ryd( 4f) 0.00013 3.71950 800 C 40 f(S2) Ryd( 4f) 0.00014 3.67530 801 C 40 f(C3) Ryd( 4f) 0.00008 3.93311 802 C 40 f(S3) Ryd( 4f) 0.00005 3.76939 803 C 41 S Cor( 1S) 1.99922 -10.37753 804 C 41 S Val( 2S) 0.97535 -0.23015 805 C 41 S Ryd( 3S) 0.00092 1.19804 806 C 41 S Ryd( 4S) 0.00011 1.36355 807 C 41 S Ryd( 5S) 0.00000 21.57369 808 C 41 px Val( 2p) 1.05464 -0.07836 809 C 41 px Ryd( 3p) 0.00314 0.96493 810 C 41 px Ryd( 4p) 0.00037 1.97118 811 C 41 py Val( 2p) 1.13086 -0.06914 812 C 41 py Ryd( 3p) 0.00447 1.14491 813 C 41 py Ryd( 4p) 0.00021 2.13300 814 C 41 pz Val( 2p) 1.03638 -0.09884 815 C 41 pz Ryd( 3p) 0.00235 0.85703 816 C 41 pz Ryd( 4p) 0.00034 1.61249 817 C 41 dxy Ryd( 3d) 0.00097 1.82053 818 C 41 dxy Ryd( 4d) 0.00043 3.30010 819 C 41 dxz Ryd( 3d) 0.00089 1.68986 820 C 41 dxz Ryd( 4d) 0.00014 3.23548 821 C 41 dyz Ryd( 3d) 0.00045 1.64626 822 C 41 dyz Ryd( 4d) 0.00035 3.03594 823 C 41 dx2y2 Ryd( 3d) 0.00151 1.71695 824 C 41 dx2y2 Ryd( 4d) 0.00049 3.22059 825 C 41 dz2 Ryd( 3d) 0.00054 1.53818 826 C 41 dz2 Ryd( 4d) 0.00013 2.98841 827 C 41 f(0) Ryd( 4f) 0.00016 3.53342 828 C 41 f(C1) Ryd( 4f) 0.00017 3.46904 829 C 41 f(S1) Ryd( 4f) 0.00008 3.43540 830 C 41 f(C2) Ryd( 4f) 0.00010 3.74523 831 C 41 f(S2) Ryd( 4f) 0.00015 3.65666 832 C 41 f(C3) Ryd( 4f) 0.00006 3.94807 833 C 41 f(S3) Ryd( 4f) 0.00005 3.75784 834 H 42 S Val( 1S) 0.78297 0.05913 835 H 42 S Ryd( 2S) 0.00082 0.77768 836 H 42 S Ryd( 3S) 0.00024 2.31706 837 H 42 px Ryd( 2p) 0.00010 2.65922 838 H 42 py Ryd( 2p) 0.00023 3.02964 839 H 42 pz Ryd( 2p) 0.00007 2.38412 840 C 43 S Cor( 1S) 1.99922 -10.37788 841 C 43 S Val( 2S) 0.97499 -0.23027 842 C 43 S Ryd( 3S) 0.00095 1.19508 843 C 43 S Ryd( 4S) 0.00011 1.38669 844 C 43 S Ryd( 5S) 0.00000 21.55723 845 C 43 px Val( 2p) 1.06073 -0.07944 846 C 43 px Ryd( 3p) 0.00319 0.96711 847 C 43 px Ryd( 4p) 0.00035 1.97632 848 C 43 py Val( 2p) 1.14614 -0.07067 849 C 43 py Ryd( 3p) 0.00462 1.16695 850 C 43 py Ryd( 4p) 0.00018 2.12334 851 C 43 pz Val( 2p) 1.01633 -0.09784 852 C 43 pz Ryd( 3p) 0.00216 0.82062 853 C 43 pz Ryd( 4p) 0.00038 1.61573 854 C 43 dxy Ryd( 3d) 0.00090 1.81400 855 C 43 dxy Ryd( 4d) 0.00044 3.25538 856 C 43 dxz Ryd( 3d) 0.00087 1.71635 857 C 43 dxz Ryd( 4d) 0.00016 3.27911 858 C 43 dyz Ryd( 3d) 0.00079 1.57230 859 C 43 dyz Ryd( 4d) 0.00019 3.00353 860 C 43 dx2y2 Ryd( 3d) 0.00146 1.72306 861 C 43 dx2y2 Ryd( 4d) 0.00052 3.20762 862 C 43 dz2 Ryd( 3d) 0.00033 1.59633 863 C 43 dz2 Ryd( 4d) 0.00023 3.01859 864 C 43 f(0) Ryd( 4f) 0.00012 3.51474 865 C 43 f(C1) Ryd( 4f) 0.00017 3.48244 866 C 43 f(S1) Ryd( 4f) 0.00011 3.51000 867 C 43 f(C2) Ryd( 4f) 0.00014 3.75836 868 C 43 f(S2) Ryd( 4f) 0.00016 3.64753 869 C 43 f(C3) Ryd( 4f) 0.00005 3.92761 870 C 43 f(S3) Ryd( 4f) 0.00004 3.70111 871 H 44 S Val( 1S) 0.78837 0.05439 872 H 44 S Ryd( 2S) 0.00116 0.77905 873 H 44 S Ryd( 3S) 0.00026 2.31743 874 H 44 px Ryd( 2p) 0.00010 2.64642 875 H 44 py Ryd( 2p) 0.00021 2.98318 876 H 44 pz Ryd( 2p) 0.00010 2.42841 877 C 45 S Cor( 1S) 1.99922 -10.37990 878 C 45 S Val( 2S) 0.97756 -0.23341 879 C 45 S Ryd( 3S) 0.00093 1.17254 880 C 45 S Ryd( 4S) 0.00011 1.34540 881 C 45 S Ryd( 5S) 0.00000 21.61202 882 C 45 px Val( 2p) 1.11735 -0.08436 883 C 45 px Ryd( 3p) 0.00383 1.08035 884 C 45 px Ryd( 4p) 0.00019 1.83992 885 C 45 py Val( 2p) 1.04886 -0.06320 886 C 45 py Ryd( 3p) 0.00379 1.04563 887 C 45 py Ryd( 4p) 0.00039 2.13647 888 C 45 pz Val( 2p) 1.04327 -0.10091 889 C 45 pz Ryd( 3p) 0.00258 0.89402 890 C 45 pz Ryd( 4p) 0.00028 1.53695 891 C 45 dxy Ryd( 3d) 0.00137 1.58626 892 C 45 dxy Ryd( 4d) 0.00044 3.30020 893 C 45 dxz Ryd( 3d) 0.00071 1.55880 894 C 45 dxz Ryd( 4d) 0.00033 3.27171 895 C 45 dyz Ryd( 3d) 0.00064 1.49519 896 C 45 dyz Ryd( 4d) 0.00033 3.18684 897 C 45 dx2y2 Ryd( 3d) 0.00085 1.76278 898 C 45 dx2y2 Ryd( 4d) 0.00054 3.47288 899 C 45 dz2 Ryd( 3d) 0.00050 1.39641 900 C 45 dz2 Ryd( 4d) 0.00012 3.09629 901 C 45 f(0) Ryd( 4f) 0.00019 3.50188 902 C 45 f(C1) Ryd( 4f) 0.00011 3.27754 903 C 45 f(S1) Ryd( 4f) 0.00008 3.58834 904 C 45 f(C2) Ryd( 4f) 0.00013 3.70464 905 C 45 f(S2) Ryd( 4f) 0.00007 3.70189 906 C 45 f(C3) Ryd( 4f) 0.00007 3.97598 907 C 45 f(S3) Ryd( 4f) 0.00006 3.78189 908 H 46 S Val( 1S) 0.78206 0.05509 909 H 46 S Ryd( 2S) 0.00036 1.13200 910 H 46 S Ryd( 3S) 0.00018 1.70803 911 H 46 px Ryd( 2p) 0.00013 2.64593 912 H 46 py Ryd( 2p) 0.00031 2.91725 913 H 46 pz Ryd( 2p) 0.00013 2.42433 914 H 47 S Val( 1S) 0.78272 0.05401 915 H 47 S Ryd( 2S) 0.00036 1.13823 916 H 47 S Ryd( 3S) 0.00019 1.70180 917 H 47 px Ryd( 2p) 0.00014 2.65518 918 H 47 py Ryd( 2p) 0.00035 2.94983 919 H 47 pz Ryd( 2p) 0.00007 2.37879 920 H 48 S Val( 1S) 0.78273 0.05396 921 H 48 S Ryd( 2S) 0.00030 1.02986 922 H 48 S Ryd( 3S) 0.00020 1.75447 923 H 48 px Ryd( 2p) 0.00031 2.77900 924 H 48 py Ryd( 2p) 0.00005 2.76880 925 H 48 pz Ryd( 2p) 0.00016 2.44837 926 H 49 S Val( 1S) 1.20296 -0.14976 927 H 49 S Ryd( 2S) 0.00146 0.76718 928 H 49 S Ryd( 3S) 0.00013 2.22507 929 H 49 px Ryd( 2p) 0.00018 2.03587 930 H 49 py Ryd( 2p) 0.00012 2.06890 931 H 49 pz Ryd( 2p) 0.00243 2.53942 932 H 50 S Val( 1S) 0.78678 0.04438 933 H 50 S Ryd( 2S) 0.00059 1.19459 934 H 50 S Ryd( 3S) 0.00010 1.39192 935 H 50 px Ryd( 2p) 0.00011 2.39632 936 H 50 py Ryd( 2p) 0.00032 2.93814 937 H 50 pz Ryd( 2p) 0.00017 2.56412 WARNING: 1 low occupancy (<1.9990e) core orbital found on P 1 1 low occupancy (<1.9990e) core orbital found on Si 9 WARNING: Population inversion found on atom C 3 Population inversion found on atom C 4 Population inversion found on atom C 5 Population inversion found on atom Si 9 Population inversion found on atom C 12 Population inversion found on atom C 14 Population inversion found on atom C 17 Population inversion found on atom H 34 Population inversion found on atom H 35 Population inversion found on atom C 39 Population inversion found on atom C 40 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- P 1 1.58668 9.99766 3.33828 0.07739 13.41332 C 2 -0.35768 1.99905 4.32661 0.03202 6.35768 C 3 -0.20170 1.99912 4.18274 0.01983 6.20170 C 4 -0.19927 1.99911 4.17883 0.02132 6.19927 C 5 -0.21286 1.99922 4.19510 0.01854 6.21286 C 6 -0.20426 1.99922 4.18589 0.01914 6.20426 C 7 -0.20696 1.99922 4.18894 0.01880 6.20696 O 8 -1.17165 1.99979 7.15401 0.01785 9.17165 Si 9 1.73263 9.99708 2.22991 0.04037 12.26737 H 10 -0.16383 0.00000 1.15875 0.00509 1.16383 C 11 -0.74255 1.99943 4.71749 0.02562 6.74255 C 12 -0.73714 1.99945 4.71528 0.02241 6.73714 C 13 -0.52619 1.99914 4.49322 0.03383 6.52619 C 14 -0.18949 1.99920 4.17121 0.01908 6.18949 C 15 -0.18413 1.99918 4.16357 0.02138 6.18413 C 16 -0.22209 1.99921 4.20367 0.01921 6.22209 C 17 -0.21275 1.99921 4.19401 0.01953 6.21275 C 18 -0.19994 1.99922 4.18185 0.01886 6.19994 H 19 0.21311 0.00000 0.78563 0.00126 0.78689 H 20 0.21730 0.00000 0.78057 0.00213 0.78270 H 21 0.21624 0.00000 0.78265 0.00111 0.78376 H 22 0.21795 0.00000 0.78089 0.00116 0.78205 H 23 0.21551 0.00000 0.78346 0.00103 0.78449 H 24 0.22648 0.00000 0.77230 0.00121 0.77352 H 25 0.23396 0.00000 0.76494 0.00110 0.76604 C 26 -0.40023 1.99948 4.38725 0.01350 6.40023 C 27 -0.41387 1.99947 4.40030 0.01410 6.41387 H 28 0.21707 0.00000 0.78193 0.00100 0.78293 H 29 0.21350 0.00000 0.78446 0.00204 0.78650 H 30 0.22136 0.00000 0.77664 0.00200 0.77864 H 31 0.20928 0.00000 0.78939 0.00134 0.79072 H 32 0.19242 0.00000 0.80608 0.00150 0.80758 H 33 0.20015 0.00000 0.79835 0.00150 0.79985 H 34 0.21664 0.00000 0.78214 0.00122 0.78336 H 35 0.23135 0.00000 0.76752 0.00113 0.76865 H 36 0.21735 0.00000 0.78157 0.00108 0.78265 H 37 0.21937 0.00000 0.77953 0.00109 0.78063 C 38 -0.51114 1.99912 4.47955 0.03247 6.51114 C 39 -0.19326 1.99919 4.17504 0.01903 6.19326 C 40 -0.19070 1.99918 4.17201 0.01951 6.19070 C 41 -0.21501 1.99922 4.19723 0.01857 6.21501 H 42 0.21556 0.00000 0.78297 0.00146 0.78444 C 43 -0.21601 1.99922 4.19819 0.01861 6.21601 H 44 0.20980 0.00000 0.78837 0.00183 0.79020 C 45 -0.20493 1.99922 4.18704 0.01867 6.20493 H 46 0.21684 0.00000 0.78206 0.00110 0.78316 H 47 0.21617 0.00000 0.78272 0.00111 0.78383 H 48 0.21625 0.00000 0.78273 0.00102 0.78375 H 49 -0.20728 0.00000 1.20296 0.00431 1.20728 H 50 0.21193 0.00000 0.78678 0.00128 0.78807 ======================================================================= * Total * 0.00000 65.97763 127.38264 0.63974 194.00000 Natural Population -------------------------------------------------------- Core 65.97763 ( 99.9661% of 66) Valence 127.38264 ( 99.5177% of 128) Natural Minimal Basis 193.36026 ( 99.6702% of 194) Natural Rydberg Basis 0.63974 ( 0.3298% of 194) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- P 1 [core]3S( 0.99)3p( 2.35)3d( 0.06)4p( 0.01) C 2 [core]2S( 1.01)2p( 3.32)3p( 0.01)3d( 0.01) C 3 [core]2S( 0.96)2p( 3.22)3p( 0.01) C 4 [core]2S( 0.96)2p( 3.21)3p( 0.01) C 5 [core]2S( 0.97)2p( 3.22)3p( 0.01) C 6 [core]2S( 0.97)2p( 3.21)3p( 0.01) C 7 [core]2S( 0.98)2p( 3.21)3p( 0.01) O 8 [core]2S( 1.72)2p( 5.43)3S( 0.01)3d( 0.01) Si 9 [core]3S( 0.75)3p( 1.48)4d( 0.02)5p( 0.01) H 10 1S( 1.16) C 11 [core]2S( 1.15)2p( 3.57)3p( 0.01)3d( 0.01) C 12 [core]2S( 1.14)2p( 3.58)3p( 0.01)3d( 0.01) C 13 [core]2S( 1.04)2p( 3.45)3S( 0.01)3p( 0.01)3d( 0.01) C 14 [core]2S( 0.97)2p( 3.20)3p( 0.01) C 15 [core]2S( 0.97)2p( 3.20)3p( 0.01) C 16 [core]2S( 0.97)2p( 3.23)3p( 0.01) C 17 [core]2S( 0.97)2p( 3.22)3p( 0.01) C 18 [core]2S( 0.98)2p( 3.20)3p( 0.01) H 19 1S( 0.79) H 20 1S( 0.78) H 21 1S( 0.78) H 22 1S( 0.78) H 23 1S( 0.78) H 24 1S( 0.77) H 25 1S( 0.76) C 26 [core]2S( 1.04)2p( 3.34)3d( 0.01) C 27 [core]2S( 1.04)2p( 3.36)3d( 0.01) H 28 1S( 0.78) H 29 1S( 0.78) H 30 1S( 0.78) H 31 1S( 0.79) H 32 1S( 0.81) H 33 1S( 0.80) H 34 1S( 0.78) H 35 1S( 0.77) H 36 1S( 0.78) H 37 1S( 0.78) C 38 [core]2S( 1.04)2p( 3.44)3S( 0.01)3p( 0.01)3d( 0.01) C 39 [core]2S( 0.97)2p( 3.21)3p( 0.01) C 40 [core]2S( 0.96)2p( 3.21)3p( 0.01) C 41 [core]2S( 0.98)2p( 3.22)3p( 0.01) H 42 1S( 0.78) C 43 [core]2S( 0.97)2p( 3.22)3p( 0.01) H 44 1S( 0.79) C 45 [core]2S( 0.98)2p( 3.21)3p( 0.01) H 46 1S( 0.78) H 47 1S( 0.78) H 48 1S( 0.78) H 49 1S( 1.20) H 50 1S( 0.79) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 183.10782 10.89218 33 54 0 10 14 14 0.45 2(2) 1.90 183.10782 10.89218 33 54 0 10 14 14 0.45 3(1) 1.80 183.26213 10.73787 33 53 0 11 10 13 0.45 4(2) 1.80 183.26213 10.73787 33 53 0 11 10 13 0.45 5(1) 1.70 182.98632 11.01368 33 52 0 12 9 14 0.58 6(2) 1.70 182.98632 11.01368 33 52 0 12 9 14 0.58 7(1) 1.60 188.80525 5.19475 33 60 0 4 0 13 0.61 8(2) 1.60 188.80525 5.19475 33 60 0 4 0 13 0.61 9(1) 1.50 188.80525 5.19475 33 60 0 4 0 13 0.61 10(2) 1.50 188.80525 5.19475 33 60 0 4 0 13 0.61 11(1) 1.60 188.80525 5.19475 33 60 0 4 0 13 0.61 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on P 1 1 low occupancy (<1.9990e) core orbital found on Si 9 -------------------------------------------------------- Core 65.97770 ( 99.966% of 66) Valence Lewis 122.82755 ( 95.959% of 128) ================== ============================ Total Lewis 188.80525 ( 97.322% of 194) ----------------------------------------------------- Valence non-Lewis 4.75234 ( 2.450% of 194) Rydberg non-Lewis 0.44242 ( 0.228% of 194) ================== ============================ Total non-Lewis 5.19475 ( 2.678% of 194) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.95813) BD ( 1) P 1 - C 2 ( 36.88%) 0.6073* P 1 s( 20.79%)p 3.76( 78.18%)d 0.05( 1.02%) f 0.00( 0.01%) 0.0000 0.0004 0.4559 -0.0091 0.0021 0.0001 0.7411 0.0074 0.0073 0.0011 -0.0001 -0.4015 -0.0161 -0.0002 -0.0020 0.0000 0.2662 0.0121 0.0011 0.0016 -0.0700 0.0030 0.0581 -0.0006 0.0125 0.0003 0.0245 -0.0059 -0.0336 0.0029 0.0005 -0.0001 0.0045 0.0019 -0.0059 -0.0014 0.0017 ( 63.12%) 0.7945* C 2 s( 28.94%)p 2.45( 70.90%)d 0.01( 0.15%) f 0.00( 0.01%) -0.0002 0.5375 0.0123 -0.0185 0.0001 -0.6746 -0.0270 0.0070 0.4413 0.0229 -0.0063 -0.2402 -0.0119 0.0040 -0.0270 -0.0007 0.0178 0.0008 -0.0070 -0.0022 0.0170 -0.0010 -0.0105 -0.0035 0.0017 0.0001 -0.0009 -0.0026 0.0038 0.0015 0.0092 2. (1.89355) BD ( 1) P 1 - H 10 ( 43.03%) 0.6560* P 1 s( 29.54%)p 2.27( 67.20%)d 0.11( 3.18%) f 0.00( 0.08%) 0.0000 -0.0008 0.5435 0.0010 -0.0032 0.0001 -0.6396 0.0123 0.0063 0.0024 0.0001 -0.4750 0.0315 0.0023 0.0024 0.0001 0.1862 -0.0364 -0.0033 -0.0033 0.0734 0.0001 -0.1073 0.0052 -0.1194 0.0055 0.0171 0.0027 0.0145 -0.0061 -0.0125 -0.0069 -0.0080 -0.0066 0.0180 0.0056 -0.0108 ( 56.97%) 0.7548* H 10 s( 99.89%)p 0.00( 0.11%) 0.9993 -0.0131 0.0001 0.0193 0.0158 -0.0230 3. (1.91951) BD ( 1) P 1 - C 11 ( 35.88%) 0.5990* P 1 s( 32.97%)p 1.95( 64.44%)d 0.08( 2.57%) f 0.00( 0.01%) 0.0000 -0.0004 0.5740 0.0168 -0.0004 0.0001 0.0926 -0.0048 0.0017 0.0012 0.0002 0.3056 0.0007 -0.0042 0.0010 0.0003 -0.7360 -0.0259 -0.0013 -0.0015 0.0570 -0.0009 -0.0876 0.0046 -0.1202 0.0001 0.0010 -0.0013 0.0184 -0.0023 -0.0056 -0.0020 0.0013 -0.0064 0.0043 0.0043 -0.0057 ( 64.12%) 0.8007* C 11 s( 24.08%)p 3.14( 75.71%)d 0.01( 0.20%) f 0.00( 0.00%) 0.0002 0.4902 0.0148 -0.0174 0.0002 -0.3756 0.0057 0.0065 -0.5400 0.0015 0.0125 0.5689 -0.0230 -0.0114 0.0120 0.0016 -0.0301 0.0030 -0.0286 -0.0010 -0.0094 0.0006 0.0085 0.0010 -0.0023 -0.0024 -0.0029 -0.0016 0.0019 0.0021 -0.0014 4. (1.93643) BD ( 1) P 1 - C 12 ( 36.50%) 0.6042* P 1 s( 15.42%)p 5.36( 82.62%)d 0.13( 1.94%) f 0.00( 0.01%) 0.0000 0.0003 0.3925 -0.0138 0.0011 -0.0001 -0.0684 -0.0243 -0.0064 -0.0013 0.0000 0.7097 -0.0101 0.0053 0.0004 -0.0001 0.5627 0.0203 0.0037 0.0022 -0.0462 -0.0028 0.0438 -0.0041 0.1184 -0.0013 -0.0362 0.0023 -0.0052 0.0017 0.0036 0.0042 0.0020 0.0054 -0.0082 -0.0028 0.0018 ( 63.50%) 0.7969* C 12 s( 24.08%)p 3.14( 75.71%)d 0.01( 0.20%) f 0.00( 0.00%) 0.0001 0.4901 0.0201 -0.0134 0.0003 0.1299 -0.0142 0.0021 -0.6891 0.0045 0.0145 -0.5142 0.0210 0.0089 -0.0071 0.0000 -0.0083 0.0014 0.0370 -0.0011 -0.0233 0.0008 0.0010 0.0004 0.0028 0.0005 -0.0026 0.0027 -0.0010 -0.0021 0.0021 5. (1.97809) BD ( 1) C 2 - C 3 ( 50.48%) 0.7105* C 2 s( 35.66%)p 1.80( 64.17%)d 0.00( 0.15%) f 0.00( 0.02%) 0.0001 -0.5968 0.0137 -0.0141 -0.0001 -0.1491 -0.0037 0.0022 0.0727 0.0031 0.0008 -0.7834 0.0213 0.0018 0.0087 -0.0029 -0.0174 -0.0063 0.0149 0.0030 -0.0050 0.0014 -0.0261 -0.0135 -0.0105 -0.0028 0.0006 -0.0018 0.0058 0.0008 0.0011 ( 49.52%) 0.7037* C 3 s( 36.08%)p 1.77( 63.85%)d 0.00( 0.06%) f 0.00( 0.01%) 0.0000 -0.6007 -0.0035 0.0017 0.0005 0.1918 0.0153 -0.0007 -0.1117 -0.0129 0.0000 0.7672 0.0133 -0.0074 0.0046 0.0008 -0.0041 -0.0057 0.0017 0.0030 -0.0021 0.0000 -0.0187 -0.0131 0.0048 0.0037 -0.0028 0.0009 -0.0036 0.0001 -0.0002 6. (1.66992) BD ( 2) C 2 - C 3 ( 52.35%) 0.7235* C 2 s( 0.07%)p99.99( 99.88%)d 0.40( 0.03%) f 0.36( 0.02%) 0.0002 0.0181 0.0095 0.0154 0.0005 0.5678 -0.0039 0.0099 0.8211 -0.0026 0.0097 -0.0458 0.0002 -0.0027 -0.0073 0.0036 0.0009 0.0051 -0.0008 0.0092 -0.0012 0.0087 0.0020 -0.0017 -0.0012 0.0056 0.0061 -0.0012 0.0022 0.0116 -0.0049 ( 47.65%) 0.6903* C 3 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.03%) f 0.00( 0.02%) 0.0000 -0.0016 0.0001 -0.0011 0.0005 0.5809 -0.0033 0.0140 0.8129 -0.0037 0.0167 -0.0281 -0.0004 0.0021 0.0030 0.0002 -0.0021 -0.0080 -0.0085 -0.0090 0.0063 0.0014 -0.0012 -0.0004 0.0000 0.0057 0.0075 0.0016 0.0005 0.0105 -0.0043 7. (1.97740) BD ( 1) C 2 - C 4 ( 50.63%) 0.7116* C 2 s( 35.25%)p 1.83( 64.60%)d 0.00( 0.13%) f 0.00( 0.01%) -0.0001 0.5935 -0.0149 0.0065 -0.0001 0.4447 -0.0081 0.0011 -0.3525 0.0070 0.0025 -0.5686 0.0226 0.0000 -0.0225 -0.0047 -0.0151 -0.0126 0.0176 0.0089 0.0044 0.0012 0.0005 0.0004 -0.0038 0.0040 -0.0037 -0.0014 0.0079 -0.0026 -0.0058 ( 49.37%) 0.7026* C 4 s( 35.87%)p 1.79( 64.05%)d 0.00( 0.07%) f 0.00( 0.01%) 0.0001 0.5989 0.0030 0.0009 0.0004 -0.4555 -0.0163 0.0017 0.3945 0.0129 -0.0003 0.5263 -0.0004 -0.0017 -0.0126 -0.0058 -0.0124 -0.0093 0.0111 0.0082 0.0039 0.0002 0.0083 0.0029 -0.0002 -0.0012 0.0015 0.0012 -0.0069 0.0029 0.0043 8. (1.98076) BD ( 1) C 3 - C 5 ( 50.22%) 0.7087* C 3 s( 35.80%)p 1.79( 64.06%)d 0.00( 0.13%) f 0.00( 0.01%) 0.0000 0.5982 0.0120 0.0020 0.0006 0.6232 0.0063 -0.0035 -0.4356 -0.0042 0.0040 0.2482 0.0276 0.0032 -0.0271 -0.0075 0.0016 0.0061 -0.0015 -0.0045 0.0086 0.0028 -0.0193 -0.0049 -0.0004 0.0008 -0.0001 0.0022 -0.0067 -0.0026 -0.0081 ( 49.78%) 0.7055* C 5 s( 35.87%)p 1.78( 64.00%)d 0.00( 0.12%) f 0.00( 0.01%) 0.0000 0.5989 0.0044 0.0012 -0.0005 -0.6197 -0.0235 0.0065 0.4625 0.0186 -0.0025 -0.2021 0.0181 0.0039 -0.0222 -0.0073 0.0181 0.0012 -0.0129 -0.0008 0.0077 0.0021 -0.0024 -0.0065 0.0005 0.0013 -0.0014 -0.0014 0.0034 0.0037 0.0091 9. (1.97804) BD ( 1) C 3 - H 29 ( 60.83%) 0.7799* C 3 s( 28.06%)p 2.56( 71.86%)d 0.00( 0.07%) f 0.00( 0.01%) 0.0004 -0.5296 0.0131 0.0006 0.0000 0.4853 -0.0127 -0.0067 -0.3683 0.0109 0.0055 -0.5891 0.0072 0.0092 0.0125 0.0019 0.0153 0.0081 -0.0113 -0.0061 -0.0035 -0.0005 -0.0043 -0.0013 -0.0003 0.0039 -0.0031 -0.0017 0.0062 -0.0020 -0.0056 ( 39.17%) 0.6259* H 29 s( 99.97%)p 0.00( 0.03%) -0.9999 0.0014 -0.0015 -0.0098 0.0070 0.0118 10. (1.98060) BD ( 1) C 4 - C 6 ( 50.15%) 0.7082* C 4 s( 35.84%)p 1.79( 64.03%)d 0.00( 0.12%) f 0.00( 0.01%) 0.0000 0.5985 0.0068 0.0120 0.0000 0.6172 0.0164 -0.0042 -0.4659 -0.0142 0.0003 0.2034 -0.0217 -0.0007 -0.0221 -0.0081 0.0184 0.0034 -0.0126 -0.0035 0.0064 0.0022 -0.0024 -0.0075 -0.0002 -0.0021 0.0018 0.0011 -0.0027 -0.0042 -0.0083 ( 49.85%) 0.7060* C 6 s( 35.97%)p 1.78( 63.91%)d 0.00( 0.11%) f 0.00( 0.01%) 0.0000 0.5997 0.0050 -0.0026 -0.0005 -0.6025 -0.0132 0.0084 0.4610 0.0079 -0.0046 -0.2496 -0.0316 0.0008 -0.0280 -0.0057 0.0046 0.0056 -0.0029 -0.0046 0.0068 0.0022 -0.0113 -0.0044 0.0030 -0.0007 0.0004 -0.0016 0.0049 0.0033 0.0071 11. (1.64961) BD ( 2) C 4 - C 6 ( 49.61%) 0.7044* C 4 s( 0.02%)p99.99( 99.93%)d 1.31( 0.03%) f 0.89( 0.02%) 0.0001 0.0007 -0.0080 0.0126 0.0008 0.6130 -0.0099 0.0103 0.7870 -0.0106 0.0147 -0.0601 0.0017 -0.0010 0.0009 0.0032 0.0085 0.0032 0.0088 0.0059 0.0036 0.0083 -0.0022 -0.0004 -0.0006 0.0049 0.0059 -0.0020 0.0008 0.0107 -0.0045 ( 50.39%) 0.7098* C 6 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.03%) f 0.00( 0.02%) 0.0000 -0.0022 0.0010 -0.0004 0.0007 0.6205 -0.0100 0.0109 0.7813 -0.0108 0.0122 -0.0599 0.0004 -0.0001 -0.0015 -0.0015 0.0051 0.0007 0.0046 0.0008 -0.0133 -0.0084 -0.0011 0.0002 -0.0014 0.0051 0.0070 0.0014 0.0014 0.0104 -0.0048 12. (1.97750) BD ( 1) C 4 - H 30 ( 61.20%) 0.7823* C 4 s( 28.22%)p 2.54( 71.70%)d 0.00( 0.07%) f 0.00( 0.01%) 0.0004 -0.5311 0.0072 0.0120 0.0003 0.1836 -0.0087 0.0000 -0.0798 0.0071 0.0003 0.8225 -0.0141 -0.0106 0.0058 -0.0035 -0.0079 -0.0037 0.0033 0.0015 -0.0022 0.0007 -0.0210 -0.0094 0.0082 0.0042 -0.0014 0.0014 -0.0036 -0.0005 -0.0026 ( 38.80%) 0.6229* H 30 s( 99.97%)p 0.00( 0.03%) -0.9999 0.0001 -0.0016 -0.0040 0.0015 -0.0163 13. (1.98304) BD ( 1) C 5 - C 7 ( 50.08%) 0.7077* C 5 s( 35.64%)p 1.80( 64.21%)d 0.00( 0.13%) f 0.00( 0.01%) 0.0000 0.5969 0.0071 0.0008 -0.0002 0.4652 0.0273 -0.0015 -0.3784 -0.0214 0.0041 -0.5303 0.0032 0.0022 -0.0100 -0.0046 -0.0214 -0.0053 0.0188 0.0044 0.0004 0.0014 0.0186 -0.0026 0.0004 0.0019 -0.0025 -0.0014 0.0082 -0.0027 -0.0068 ( 49.92%) 0.7065* C 7 s( 35.63%)p 1.80( 64.25%)d 0.00( 0.11%) f 0.00( 0.01%) 0.0000 0.5969 0.0059 0.0009 -0.0003 -0.4213 0.0016 0.0046 0.3739 0.0004 -0.0008 0.5691 0.0358 -0.0038 -0.0216 -0.0031 -0.0164 -0.0083 0.0135 0.0075 0.0041 0.0005 -0.0008 0.0038 0.0024 -0.0045 0.0052 0.0005 -0.0059 0.0023 0.0045 14. (1.65843) BD ( 2) C 5 - C 7 ( 50.32%) 0.7093* C 5 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.03%) f 0.00( 0.02%) 0.0001 -0.0055 0.0005 0.0011 0.0004 0.6031 -0.0118 0.0101 0.7957 -0.0145 0.0127 -0.0447 0.0014 -0.0026 0.0002 0.0005 -0.0093 -0.0049 -0.0095 -0.0077 0.0008 0.0035 0.0014 0.0007 -0.0012 0.0045 0.0057 -0.0007 0.0017 0.0113 -0.0047 ( 49.68%) 0.7049* C 7 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.03%) f 0.00( 0.02%) 0.0000 -0.0038 -0.0003 0.0014 0.0004 0.6139 -0.0110 0.0078 0.7865 -0.0143 0.0130 -0.0583 0.0012 -0.0009 -0.0021 -0.0028 -0.0002 0.0029 -0.0014 0.0026 -0.0127 -0.0101 -0.0007 -0.0003 -0.0013 0.0056 0.0075 -0.0005 0.0016 0.0096 -0.0036 15. (1.97742) BD ( 1) C 5 - H 36 ( 60.86%) 0.7802* C 5 s( 28.43%)p 2.51( 71.48%)d 0.00( 0.07%) f 0.00( 0.02%) -0.0004 0.5331 -0.0089 -0.0019 0.0007 0.1813 -0.0047 -0.0028 -0.0876 0.0022 0.0002 0.8209 -0.0194 -0.0060 0.0119 -0.0006 0.0066 0.0040 -0.0042 -0.0020 -0.0031 0.0005 0.0192 0.0070 0.0083 0.0027 0.0004 0.0030 -0.0093 -0.0008 -0.0029 ( 39.14%) 0.6256* H 36 s( 99.95%)p 0.00( 0.05%) 0.9998 -0.0008 0.0010 -0.0043 0.0021 -0.0214 16. (1.98290) BD ( 1) C 6 - C 7 ( 49.98%) 0.7070* C 6 s( 35.52%)p 1.81( 64.32%)d 0.00( 0.15%) f 0.00( 0.01%) 0.0000 0.5959 0.0071 0.0008 -0.0002 0.1980 0.0243 0.0001 -0.0965 -0.0185 0.0017 0.7704 0.0151 -0.0037 0.0006 0.0004 0.0037 0.0056 0.0022 -0.0038 -0.0004 0.0007 0.0370 0.0056 0.0078 0.0055 -0.0023 0.0024 -0.0062 -0.0002 -0.0023 ( 50.02%) 0.7072* C 7 s( 35.75%)p 1.79( 64.14%)d 0.00( 0.10%) f 0.00( 0.01%) 0.0000 0.5979 0.0050 0.0003 -0.0004 -0.1544 0.0146 0.0029 0.0655 -0.0139 0.0016 -0.7823 -0.0295 0.0053 -0.0083 0.0014 0.0160 0.0032 -0.0091 -0.0010 0.0028 0.0002 0.0204 0.0122 -0.0093 -0.0018 -0.0001 -0.0013 0.0031 0.0006 0.0018 17. (1.97692) BD ( 1) C 6 - H 37 ( 60.96%) 0.7808* C 6 s( 28.46%)p 2.51( 71.46%)d 0.00( 0.06%) f 0.00( 0.02%) -0.0004 0.5333 -0.0095 0.0016 0.0007 0.4589 -0.0131 -0.0028 -0.4075 0.0096 0.0013 -0.5810 0.0139 0.0024 0.0019 -0.0043 -0.0183 -0.0062 0.0141 0.0057 -0.0019 0.0005 0.0026 0.0001 -0.0046 0.0015 -0.0031 -0.0009 0.0079 -0.0045 -0.0084 ( 39.04%) 0.6248* H 37 s( 99.95%)p 0.00( 0.05%) 0.9998 -0.0008 0.0010 -0.0113 0.0105 0.0154 18. (1.97771) BD ( 1) C 7 - H 28 ( 60.84%) 0.7800* C 7 s( 28.56%)p 2.50( 71.35%)d 0.00( 0.07%) f 0.00( 0.02%) -0.0004 0.5344 -0.0085 -0.0012 0.0007 0.6481 -0.0157 -0.0047 -0.4856 0.0112 0.0018 0.2392 -0.0061 -0.0011 -0.0091 -0.0072 0.0090 0.0041 -0.0086 -0.0032 0.0028 0.0021 -0.0177 -0.0046 0.0015 0.0020 -0.0011 0.0020 -0.0033 -0.0048 -0.0117 ( 39.16%) 0.6258* H 28 s( 99.95%)p 0.00( 0.05%) 0.9998 -0.0005 0.0011 -0.0164 0.0126 -0.0061 19. (1.95632) BD ( 1)Si 9 - C 13 ( 26.86%) 0.5182*Si 9 s( 29.66%)p 2.36( 69.88%)d 0.01( 0.40%) f 0.00( 0.06%) 0.0000 0.0002 0.5446 0.0061 -0.0020 0.0003 0.5382 -0.0049 0.0032 0.0038 -0.0004 -0.5714 -0.0042 0.0047 -0.0046 0.0000 0.2871 -0.0083 0.0039 -0.0005 -0.0415 0.0042 0.0165 -0.0072 -0.0282 -0.0027 -0.0160 -0.0018 -0.0287 0.0032 0.0009 -0.0040 -0.0109 0.0124 0.0131 0.0089 0.0093 ( 73.14%) 0.8552* C 13 s( 30.99%)p 2.22( 68.79%)d 0.01( 0.20%) f 0.00( 0.01%) -0.0002 0.5559 0.0288 -0.0080 -0.0001 -0.5169 -0.0317 0.0050 0.5970 0.0322 -0.0054 -0.2493 -0.0114 0.0016 -0.0341 0.0042 0.0136 0.0004 -0.0180 -0.0013 -0.0099 0.0011 -0.0143 -0.0029 0.0013 0.0001 -0.0004 0.0003 0.0051 0.0099 0.0049 20. (1.95866) BD ( 1)Si 9 - C 38 ( 27.02%) 0.5198*Si 9 s( 29.98%)p 2.32( 69.56%)d 0.01( 0.40%) f 0.00( 0.06%) 0.0000 0.0003 0.5475 -0.0032 0.0056 -0.0004 -0.6660 -0.0037 -0.0034 -0.0044 0.0001 0.1346 -0.0051 0.0014 0.0008 0.0001 0.4834 -0.0098 0.0069 0.0008 -0.0038 -0.0026 -0.0494 0.0002 0.0033 -0.0083 0.0376 0.0024 -0.0017 0.0023 0.0008 0.0001 -0.0052 -0.0221 -0.0064 -0.0012 -0.0069 ( 72.98%) 0.8543* C 38 s( 31.07%)p 2.21( 68.71%)d 0.01( 0.21%) f 0.00( 0.01%) -0.0002 0.5566 0.0292 -0.0049 0.0000 0.6827 0.0396 -0.0095 -0.0642 -0.0036 0.0003 -0.4635 -0.0218 0.0045 -0.0050 0.0009 -0.0369 0.0048 0.0026 0.0012 0.0256 0.0007 -0.0001 0.0020 0.0072 0.0037 0.0011 -0.0081 0.0012 0.0027 -0.0014 21. (1.96864) BD ( 1)Si 9 - H 49 ( 39.42%) 0.6279*Si 9 s( 27.29%)p 2.64( 71.98%)d 0.02( 0.66%) f 0.00( 0.07%) 0.0000 -0.0009 0.5224 -0.0092 -0.0004 -0.0001 -0.1888 0.0012 -0.0033 0.0012 -0.0001 -0.0974 0.0087 -0.0040 0.0031 0.0000 -0.8212 -0.0045 0.0085 0.0040 0.0045 -0.0065 0.0329 0.0010 0.0264 0.0105 0.0026 -0.0002 0.0679 0.0046 -0.0043 -0.0023 0.0065 0.0072 -0.0022 -0.0233 -0.0026 ( 60.58%) 0.7783* H 49 s( 99.81%)p 0.00( 0.19%) 0.9990 -0.0036 0.0001 0.0096 0.0078 0.0417 22. (1.98879) BD ( 1) C 11 - C 26 ( 49.68%) 0.7049* C 11 s( 27.82%)p 2.59( 72.04%)d 0.00( 0.12%) f 0.00( 0.01%) 0.0000 0.5269 -0.0246 -0.0019 -0.0003 -0.1752 0.0011 0.0010 0.8065 0.0238 -0.0026 0.1965 -0.0092 -0.0081 -0.0099 -0.0038 -0.0067 -0.0003 0.0211 0.0034 -0.0210 -0.0100 -0.0064 -0.0064 -0.0045 -0.0031 -0.0024 -0.0037 -0.0018 0.0046 -0.0042 ( 50.32%) 0.7094* C 26 s( 27.96%)p 2.57( 71.97%)d 0.00( 0.06%) f 0.00( 0.00%) 0.0001 0.5286 0.0140 -0.0023 0.0001 0.1664 0.0065 0.0046 -0.7917 -0.0032 0.0086 -0.2542 -0.0207 -0.0043 -0.0067 -0.0015 -0.0029 0.0002 0.0030 0.0049 -0.0202 -0.0037 -0.0086 -0.0044 0.0028 0.0000 0.0012 -0.0009 -0.0012 -0.0028 0.0040 23. (1.97803) BD ( 1) C 11 - H 34 ( 60.78%) 0.7796* C 11 s( 23.12%)p 3.32( 76.75%)d 0.01( 0.13%) f 0.00( 0.01%) -0.0002 0.4807 0.0012 0.0092 0.0002 0.8651 0.0087 0.0103 -0.1333 -0.0033 0.0032 0.0316 -0.0077 -0.0036 -0.0048 -0.0038 0.0162 -0.0030 0.0007 -0.0020 0.0241 0.0115 -0.0149 -0.0052 -0.0021 -0.0056 -0.0016 -0.0013 0.0006 0.0055 -0.0038 ( 39.22%) 0.6262* H 34 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0019 0.0000 -0.0187 0.0045 -0.0011 24. (1.98492) BD ( 1) C 11 - H 35 ( 61.58%) 0.7847* C 11 s( 24.98%)p 3.00( 74.90%)d 0.00( 0.12%) f 0.00( 0.01%) 0.0001 -0.4996 0.0106 -0.0092 0.0001 0.2786 0.0000 -0.0002 0.1928 0.0031 -0.0023 0.7963 0.0019 0.0131 -0.0033 -0.0027 -0.0190 -0.0047 -0.0061 -0.0041 -0.0077 -0.0012 -0.0233 -0.0097 0.0041 0.0065 0.0040 -0.0012 -0.0001 -0.0022 0.0016 ( 38.42%) 0.6199* H 35 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0015 0.0000 -0.0053 -0.0053 -0.0168 25. (1.97390) BD ( 1) C 12 - H 24 ( 61.28%) 0.7828* C 12 s( 21.90%)p 3.56( 77.94%)d 0.01( 0.16%) f 0.00( 0.01%) 0.0001 -0.4679 0.0009 -0.0092 -0.0003 0.8566 0.0056 0.0084 -0.2072 -0.0002 -0.0080 0.0491 -0.0091 -0.0025 0.0093 0.0045 -0.0188 0.0026 0.0018 -0.0013 -0.0290 -0.0074 0.0141 0.0042 -0.0027 -0.0040 0.0027 -0.0013 0.0002 0.0048 -0.0023 ( 38.72%) 0.6222* H 24 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0021 -0.0003 -0.0174 0.0015 -0.0005 26. (1.97669) BD ( 1) C 12 - H 25 ( 61.62%) 0.7850* C 12 s( 24.64%)p 3.05( 75.23%)d 0.01( 0.12%) f 0.00( 0.01%) -0.0002 0.4962 -0.0112 0.0059 -0.0001 0.1692 -0.0004 -0.0011 -0.2276 0.0044 0.0042 0.8196 0.0021 0.0110 -0.0120 -0.0010 0.0147 0.0012 -0.0160 -0.0027 -0.0016 0.0007 0.0228 0.0097 0.0048 0.0039 -0.0055 -0.0007 0.0007 -0.0022 0.0016 ( 38.38%) 0.6195* H 25 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0017 0.0002 -0.0006 0.0055 -0.0171 27. (1.98870) BD ( 1) C 12 - C 27 ( 50.29%) 0.7091* C 12 s( 29.37%)p 2.40( 70.49%)d 0.00( 0.14%) f 0.00( 0.01%) 0.0000 0.5415 -0.0224 -0.0028 -0.0003 0.4671 0.0114 -0.0038 0.6533 0.0224 0.0012 -0.2430 0.0063 0.0094 0.0236 0.0068 -0.0189 -0.0010 -0.0172 -0.0035 -0.0042 -0.0046 -0.0037 -0.0058 0.0055 0.0027 -0.0025 0.0015 -0.0045 -0.0057 0.0029 ( 49.71%) 0.7051* C 27 s( 27.63%)p 2.62( 72.30%)d 0.00( 0.07%) f 0.00( 0.00%) 0.0001 0.5254 -0.0145 -0.0019 0.0000 -0.4631 -0.0093 -0.0012 -0.6343 0.0000 0.0100 0.3250 0.0205 0.0043 0.0193 0.0037 -0.0060 -0.0024 -0.0043 -0.0054 -0.0101 0.0000 -0.0086 -0.0037 -0.0028 0.0007 0.0005 -0.0003 -0.0008 0.0049 -0.0012 28. (1.97885) BD ( 1) C 13 - C 14 ( 50.30%) 0.7092* C 13 s( 34.50%)p 1.89( 65.33%)d 0.00( 0.16%) f 0.00( 0.01%) -0.0001 0.5867 -0.0265 0.0077 0.0002 0.3559 -0.0068 -0.0005 -0.4689 0.0132 0.0018 -0.5531 0.0232 0.0022 -0.0253 -0.0066 -0.0165 -0.0106 0.0164 0.0139 -0.0049 -0.0020 0.0008 -0.0007 -0.0027 0.0035 -0.0060 0.0026 0.0071 -0.0051 -0.0028 ( 49.70%) 0.7050* C 14 s( 36.48%)p 1.74( 63.46%)d 0.00( 0.06%) f 0.00( 0.01%) 0.0000 0.6039 0.0049 -0.0031 -0.0007 -0.3722 -0.0201 0.0035 0.4861 0.0198 -0.0055 0.5088 0.0008 -0.0026 -0.0105 -0.0072 -0.0063 -0.0076 0.0101 0.0103 -0.0031 -0.0015 0.0100 0.0003 -0.0009 -0.0006 0.0019 -0.0010 -0.0073 0.0031 0.0016 29. (1.67155) BD ( 2) C 13 - C 14 ( 52.62%) 0.7254* C 13 s( 0.03%)p99.99( 99.92%)d 0.71( 0.02%) f 0.68( 0.02%) -0.0001 -0.0142 0.0003 -0.0119 -0.0003 0.7617 -0.0084 0.0113 0.6432 -0.0070 0.0089 -0.0702 0.0027 -0.0016 0.0002 -0.0022 -0.0028 -0.0025 -0.0014 -0.0006 -0.0015 0.0147 -0.0021 0.0004 -0.0020 0.0067 0.0066 0.0018 0.0025 0.0057 -0.0100 ( 47.38%) 0.6883* C 14 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.02%) f 0.00( 0.02%) 0.0000 -0.0019 -0.0033 0.0012 -0.0005 0.7485 -0.0045 0.0092 0.6580 -0.0066 0.0099 -0.0787 0.0016 -0.0011 0.0006 0.0015 0.0081 0.0073 0.0044 0.0074 -0.0004 -0.0045 -0.0021 -0.0003 -0.0020 0.0053 0.0044 -0.0003 0.0024 0.0070 -0.0095 30. (1.97755) BD ( 1) C 13 - C 15 ( 50.57%) 0.7111* C 13 s( 34.38%)p 1.90( 65.46%)d 0.00( 0.15%) f 0.00( 0.02%) -0.0001 0.5858 -0.0246 0.0005 0.0000 0.1536 0.0015 -0.0013 -0.0826 -0.0047 -0.0002 0.7894 -0.0311 -0.0020 -0.0124 0.0022 0.0181 0.0076 -0.0086 -0.0065 -0.0007 0.0014 0.0229 0.0167 0.0106 0.0029 0.0009 -0.0003 -0.0055 -0.0016 -0.0018 ( 49.43%) 0.7031* C 15 s( 36.11%)p 1.77( 63.83%)d 0.00( 0.06%) f 0.00( 0.01%) 0.0000 0.6009 0.0061 0.0021 0.0005 -0.1867 -0.0139 -0.0007 0.1129 0.0126 -0.0001 -0.7682 -0.0133 0.0006 -0.0045 0.0003 0.0044 0.0052 -0.0010 -0.0029 -0.0009 0.0005 0.0175 0.0133 -0.0045 -0.0047 0.0025 -0.0005 0.0050 -0.0002 0.0007 31. (1.98294) BD ( 1) C 14 - C 16 ( 49.93%) 0.7066* C 14 s( 35.58%)p 1.81( 64.28%)d 0.00( 0.13%) f 0.00( 0.01%) 0.0000 0.5964 0.0092 0.0021 0.0002 0.5227 0.0168 -0.0041 -0.5668 -0.0197 0.0034 0.2176 -0.0180 -0.0030 -0.0215 -0.0082 0.0179 0.0021 -0.0185 -0.0028 -0.0003 -0.0007 -0.0050 -0.0067 -0.0017 -0.0015 0.0016 0.0005 -0.0032 -0.0081 -0.0062 ( 50.07%) 0.7076* C 16 s( 35.93%)p 1.78( 63.95%)d 0.00( 0.11%) f 0.00( 0.01%) 0.0000 0.5994 0.0051 0.0014 -0.0004 -0.5231 -0.0114 0.0042 0.5438 0.0087 -0.0064 -0.2624 -0.0323 0.0017 -0.0284 -0.0082 0.0037 0.0052 -0.0034 -0.0054 -0.0025 -0.0004 -0.0117 -0.0041 0.0028 -0.0006 0.0004 -0.0005 0.0052 0.0063 0.0054 32. (1.97730) BD ( 1) C 14 - H 19 ( 60.74%) 0.7794* C 14 s( 27.89%)p 2.58( 72.04%)d 0.00( 0.06%) f 0.00( 0.02%) 0.0004 -0.5280 0.0116 -0.0007 -0.0006 0.1625 -0.0052 -0.0030 -0.0872 0.0038 0.0011 0.8282 -0.0211 -0.0018 -0.0046 -0.0035 -0.0086 -0.0029 0.0072 0.0012 -0.0014 -0.0006 -0.0161 -0.0110 0.0083 0.0036 0.0005 -0.0006 -0.0087 -0.0014 -0.0018 ( 39.26%) 0.6266* H 19 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0013 -0.0012 -0.0043 0.0024 -0.0208 33. (1.98272) BD ( 1) C 15 - C 17 ( 49.83%) 0.7059* C 15 s( 35.75%)p 1.79( 64.13%)d 0.00( 0.11%) f 0.00( 0.01%) 0.0000 0.5977 0.0063 0.0113 0.0000 0.5178 0.0068 0.0001 -0.5520 -0.0034 0.0032 0.2597 0.0301 -0.0010 -0.0280 -0.0084 0.0039 0.0052 -0.0032 -0.0061 -0.0027 0.0002 -0.0124 -0.0061 -0.0027 0.0012 -0.0005 0.0006 -0.0057 -0.0056 -0.0055 ( 50.17%) 0.7083* C 17 s( 36.26%)p 1.75( 63.62%)d 0.00( 0.11%) f 0.00( 0.01%) 0.0000 0.6021 0.0055 -0.0028 -0.0006 -0.5317 -0.0189 0.0042 0.5534 0.0232 -0.0069 -0.2143 0.0179 0.0042 -0.0237 -0.0073 0.0153 0.0020 -0.0140 -0.0032 -0.0006 -0.0007 -0.0031 -0.0063 0.0003 0.0017 -0.0024 -0.0003 0.0033 0.0066 0.0058 34. (1.65471) BD ( 2) C 15 - C 17 ( 49.16%) 0.7012* C 15 s( 0.02%)p99.99( 99.93%)d 1.20( 0.03%) f 0.74( 0.02%) 0.0000 0.0005 0.0068 -0.0140 -0.0008 0.7456 -0.0114 0.0118 0.6602 -0.0120 0.0099 -0.0838 0.0018 -0.0007 0.0002 -0.0021 -0.0064 -0.0007 -0.0029 0.0003 0.0101 0.0110 0.0035 -0.0012 -0.0017 0.0062 0.0060 0.0014 0.0014 0.0060 -0.0078 ( 50.84%) 0.7130* C 17 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.03%) f 0.00( 0.02%) 0.0000 0.0019 -0.0017 0.0003 -0.0007 0.7359 -0.0092 0.0102 0.6706 -0.0109 0.0107 -0.0887 0.0015 -0.0015 -0.0020 0.0000 -0.0089 -0.0033 -0.0090 -0.0044 -0.0076 -0.0061 0.0026 0.0006 -0.0012 0.0056 0.0045 -0.0001 0.0024 0.0076 -0.0098 35. (1.97840) BD ( 1) C 15 - H 20 ( 61.04%) 0.7813* C 15 s( 28.09%)p 2.56( 71.83%)d 0.00( 0.07%) f 0.00( 0.01%) -0.0004 0.5298 -0.0093 -0.0124 -0.0003 -0.3736 0.0101 0.0040 0.4946 -0.0124 -0.0039 0.5776 -0.0069 -0.0084 -0.0141 -0.0015 -0.0099 -0.0073 0.0146 0.0089 -0.0033 -0.0013 0.0078 0.0013 -0.0005 -0.0025 0.0041 -0.0019 -0.0059 0.0055 0.0029 ( 38.96%) 0.6242* H 20 s( 99.97%)p 0.00( 0.03%) 0.9999 -0.0004 0.0017 0.0073 -0.0100 -0.0119 36. (1.98327) BD ( 1) C 16 - C 18 ( 50.03%) 0.7073* C 16 s( 35.59%)p 1.81( 64.27%)d 0.00( 0.13%) f 0.00( 0.01%) 0.0000 0.5965 0.0069 0.0009 -0.0001 0.1845 0.0218 -0.0028 -0.1049 -0.0217 0.0003 0.7723 0.0171 -0.0046 -0.0004 -0.0001 0.0036 0.0058 0.0040 -0.0044 0.0004 0.0003 0.0338 0.0089 0.0070 0.0055 -0.0025 0.0000 -0.0062 -0.0008 -0.0011 ( 49.97%) 0.7069* C 18 s( 35.73%)p 1.80( 64.15%)d 0.00( 0.11%) f 0.00( 0.01%) 0.0000 0.5977 0.0062 0.0012 -0.0003 -0.1503 0.0123 -0.0004 0.0627 -0.0167 -0.0016 -0.7834 -0.0286 0.0056 -0.0078 0.0015 0.0162 0.0025 -0.0113 -0.0006 0.0013 0.0000 0.0231 0.0113 -0.0097 -0.0028 -0.0013 0.0002 0.0033 0.0011 0.0013 37. (1.66242) BD ( 2) C 16 - C 18 ( 50.72%) 0.7122* C 16 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.03%) f 0.00( 0.02%) 0.0000 0.0017 -0.0006 -0.0007 -0.0004 0.7391 -0.0140 0.0131 0.6671 -0.0127 0.0109 -0.0872 0.0022 -0.0029 0.0007 0.0013 0.0084 0.0079 0.0068 0.0063 -0.0070 -0.0022 -0.0029 -0.0009 -0.0021 0.0058 0.0056 0.0020 0.0026 0.0065 -0.0092 ( 49.28%) 0.7020* C 18 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.03%) f 0.00( 0.02%) 0.0000 0.0011 0.0000 -0.0011 -0.0005 0.7377 -0.0136 0.0124 0.6687 -0.0121 0.0092 -0.0872 0.0019 -0.0007 -0.0005 0.0001 -0.0040 -0.0065 -0.0049 -0.0062 -0.0114 -0.0062 0.0020 0.0013 -0.0019 0.0065 0.0056 -0.0010 0.0024 0.0057 -0.0088 38. (1.97741) BD ( 1) C 16 - H 21 ( 60.82%) 0.7799* C 16 s( 28.43%)p 2.51( 71.48%)d 0.00( 0.07%) f 0.00( 0.02%) 0.0004 -0.5331 0.0094 0.0024 -0.0005 -0.3795 0.0093 0.0025 0.4963 -0.0122 -0.0048 0.5693 -0.0134 -0.0034 -0.0012 0.0040 0.0165 0.0053 -0.0181 -0.0067 0.0020 0.0012 0.0012 -0.0011 0.0046 -0.0005 0.0036 -0.0023 -0.0072 0.0080 0.0048 ( 39.18%) 0.6260* H 21 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0007 -0.0012 0.0097 -0.0128 -0.0148 39. (1.98288) BD ( 1) C 17 - C 18 ( 49.92%) 0.7066* C 17 s( 35.28%)p 1.83( 64.54%)d 0.00( 0.16%) f 0.00( 0.02%) 0.0000 0.5940 0.0070 0.0013 -0.0002 0.3762 0.0233 -0.0027 -0.4832 -0.0240 0.0012 -0.5189 0.0046 0.0029 -0.0100 -0.0044 -0.0184 -0.0048 0.0264 0.0050 -0.0036 -0.0012 0.0183 -0.0023 0.0005 0.0016 -0.0031 0.0019 0.0082 -0.0073 -0.0039 ( 50.08%) 0.7077* C 18 s( 35.78%)p 1.79( 64.12%)d 0.00( 0.09%) f 0.00( 0.01%) 0.0000 0.5981 0.0046 0.0005 -0.0004 -0.3479 0.0026 0.0005 0.4556 0.0020 -0.0049 0.5580 0.0353 -0.0037 -0.0201 -0.0036 -0.0110 -0.0073 0.0149 0.0090 -0.0033 -0.0017 -0.0010 0.0035 0.0017 -0.0037 0.0052 -0.0019 -0.0054 0.0043 0.0024 40. (1.97674) BD ( 1) C 17 - H 22 ( 60.90%) 0.7804* C 17 s( 28.40%)p 2.52( 71.52%)d 0.00( 0.06%) f 0.00( 0.02%) -0.0004 0.5328 -0.0099 0.0012 0.0008 0.1787 -0.0046 0.0001 -0.0890 0.0045 0.0006 0.8215 -0.0207 -0.0030 0.0116 0.0003 0.0046 0.0047 -0.0027 -0.0029 0.0020 0.0004 0.0195 0.0081 0.0086 0.0036 0.0008 -0.0005 -0.0095 -0.0018 -0.0024 ( 39.10%) 0.6253* H 22 s( 99.95%)p 0.00( 0.05%) 0.9998 -0.0009 0.0010 -0.0043 0.0014 -0.0212 41. (1.97791) BD ( 1) C 18 - H 23 ( 60.77%) 0.7796* C 18 s( 28.44%)p 2.51( 71.48%)d 0.00( 0.07%) f 0.00( 0.02%) -0.0004 0.5332 -0.0085 -0.0017 0.0007 0.5574 -0.0132 -0.0022 -0.5829 0.0145 0.0042 0.2527 -0.0058 -0.0018 -0.0092 -0.0074 0.0082 0.0033 -0.0118 -0.0037 0.0002 -0.0002 -0.0168 -0.0045 0.0015 0.0022 -0.0010 0.0013 -0.0038 -0.0097 -0.0078 ( 39.23%) 0.6263* H 23 s( 99.95%)p 0.00( 0.05%) 0.9998 -0.0005 0.0012 -0.0143 0.0148 -0.0064 42. (1.98370) BD ( 1) C 26 - C 27 ( 49.61%) 0.7043* C 26 s( 26.38%)p 2.79( 73.54%)d 0.00( 0.08%) f 0.00( 0.00%) 0.0002 0.5135 0.0084 -0.0023 0.0000 0.0562 0.0040 0.0030 0.0811 0.0192 0.0065 0.8515 0.0079 -0.0067 0.0006 -0.0004 0.0016 0.0011 -0.0039 0.0019 -0.0027 0.0023 0.0268 0.0068 0.0057 0.0001 -0.0018 -0.0008 -0.0013 -0.0026 0.0023 ( 50.39%) 0.7099* C 27 s( 26.58%)p 2.76( 73.33%)d 0.00( 0.09%) f 0.00( 0.01%) 0.0002 0.5155 -0.0086 -0.0031 0.0002 -0.0326 0.0047 0.0004 0.0123 0.0177 0.0089 -0.8553 -0.0082 0.0065 0.0033 -0.0021 0.0048 0.0004 0.0075 -0.0004 -0.0033 0.0022 0.0267 0.0062 -0.0053 -0.0011 -0.0028 -0.0001 -0.0013 0.0033 -0.0013 43. (1.98099) BD ( 1) C 26 - H 31 ( 60.57%) 0.7782* C 26 s( 23.49%)p 3.25( 76.37%)d 0.01( 0.14%) f 0.00( 0.00%) -0.0002 0.4846 -0.0048 0.0051 -0.0002 0.5505 -0.0110 0.0037 0.5611 -0.0094 0.0030 -0.3814 0.0055 -0.0021 0.0263 0.0014 -0.0130 -0.0030 -0.0168 -0.0028 0.0096 -0.0027 -0.0125 0.0001 0.0024 0.0009 -0.0003 -0.0008 -0.0031 -0.0039 0.0024 ( 39.43%) 0.6280* H 31 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0020 0.0002 -0.0112 -0.0144 0.0095 44. (1.98029) BD ( 1) C 26 - H 32 ( 59.78%) 0.7732* C 26 s( 22.16%)p 3.50( 77.68%)d 0.01( 0.15%) f 0.00( 0.00%) 0.0001 -0.4705 0.0150 0.0008 -0.0002 0.8151 -0.0084 0.0044 -0.2226 -0.0038 -0.0024 0.2506 0.0047 0.0008 0.0061 0.0035 -0.0098 -0.0045 0.0051 0.0005 -0.0324 -0.0001 0.0153 0.0013 -0.0036 -0.0016 0.0004 0.0011 -0.0002 0.0022 -0.0030 ( 40.22%) 0.6342* H 32 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0027 -0.0002 -0.0183 0.0065 -0.0072 45. (1.97941) BD ( 1) C 27 - H 33 ( 60.14%) 0.7755* C 27 s( 22.37%)p 3.46( 77.49%)d 0.01( 0.14%) f 0.00( 0.00%) -0.0001 0.4727 0.0156 -0.0010 0.0001 0.8385 -0.0060 0.0053 -0.0931 0.0082 0.0012 0.2510 0.0020 0.0014 -0.0188 0.0027 0.0132 0.0037 0.0000 -0.0008 0.0250 0.0040 -0.0159 -0.0009 -0.0036 -0.0018 -0.0004 0.0014 -0.0007 0.0039 -0.0014 ( 39.86%) 0.6314* H 33 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0027 0.0003 -0.0195 0.0006 -0.0067 46. (1.97952) BD ( 1) C 27 - H 50 ( 60.66%) 0.7788* C 27 s( 23.42%)p 3.26( 76.44%)d 0.01( 0.14%) f 0.00( 0.00%) -0.0002 0.4839 0.0044 0.0056 -0.0002 -0.2817 0.0077 -0.0022 0.7661 -0.0129 0.0039 0.3128 -0.0042 0.0012 -0.0258 0.0006 -0.0043 -0.0014 0.0176 0.0031 -0.0126 -0.0041 -0.0152 -0.0008 -0.0024 -0.0006 -0.0007 -0.0014 -0.0023 0.0040 -0.0029 ( 39.34%) 0.6272* H 50 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0019 0.0002 0.0046 -0.0187 -0.0079 47. (1.97814) BD ( 1) C 38 - C 39 ( 50.38%) 0.7098* C 38 s( 34.41%)p 1.90( 65.39%)d 0.01( 0.18%) f 0.00( 0.02%) -0.0001 0.5860 -0.0257 0.0032 0.0000 -0.3124 0.0006 -0.0037 -0.6657 0.0265 0.0036 0.3352 -0.0064 0.0018 0.0222 0.0116 -0.0217 -0.0039 -0.0201 -0.0116 -0.0075 -0.0057 -0.0083 -0.0026 -0.0093 -0.0008 0.0028 -0.0040 0.0089 0.0057 0.0045 ( 49.62%) 0.7044* C 39 s( 36.27%)p 1.76( 63.68%)d 0.00( 0.05%) f 0.00( 0.01%) 0.0001 0.6022 0.0061 0.0044 -0.0002 0.3429 0.0191 -0.0021 0.6300 0.0071 0.0000 -0.3488 -0.0132 -0.0008 0.0070 0.0075 -0.0047 -0.0045 -0.0083 -0.0089 -0.0080 -0.0073 -0.0045 -0.0047 0.0052 0.0015 -0.0013 0.0019 -0.0074 -0.0032 0.0006 48. (1.66492) BD ( 2) C 38 - C 39 ( 52.25%) 0.7229* C 38 s( 0.02%)p99.99( 99.93%)d 1.53( 0.03%) f 1.49( 0.02%) 0.0001 0.0112 0.0057 0.0025 -0.0002 0.5581 -0.0060 0.0089 0.1576 -0.0019 0.0025 0.8140 -0.0130 0.0127 -0.0016 -0.0051 0.0004 -0.0051 -0.0004 -0.0042 0.0013 -0.0058 -0.0012 0.0120 -0.0024 -0.0125 -0.0031 -0.0068 -0.0045 -0.0009 -0.0024 ( 47.75%) 0.6910* C 39 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.03%) f 0.00( 0.02%) 0.0000 -0.0005 -0.0029 0.0000 -0.0001 0.5449 -0.0020 0.0082 0.1594 -0.0036 0.0026 0.8227 -0.0066 0.0149 0.0051 0.0058 -0.0028 -0.0005 0.0089 0.0079 -0.0036 -0.0001 0.0016 -0.0052 -0.0016 -0.0115 -0.0042 -0.0054 -0.0031 -0.0012 -0.0008 49. (1.97843) BD ( 1) C 38 - C 40 ( 50.38%) 0.7098* C 38 s( 34.39%)p 1.90( 65.41%)d 0.01( 0.18%) f 0.00( 0.02%) 0.0000 0.5859 -0.0253 0.0019 0.0000 -0.3480 0.0028 -0.0035 0.7239 -0.0272 -0.0040 0.0905 0.0015 0.0021 -0.0284 -0.0131 -0.0140 0.0003 0.0074 0.0062 -0.0086 -0.0078 -0.0170 -0.0078 -0.0032 0.0033 -0.0089 0.0023 -0.0048 0.0093 -0.0037 ( 49.62%) 0.7044* C 40 s( 36.24%)p 1.76( 63.70%)d 0.00( 0.05%) f 0.00( 0.01%) 0.0001 0.6020 0.0054 0.0044 -0.0003 0.3777 0.0194 -0.0027 -0.6929 -0.0098 0.0005 -0.1171 -0.0101 -0.0008 -0.0096 -0.0093 -0.0026 -0.0017 0.0010 0.0022 -0.0088 -0.0082 -0.0078 -0.0081 0.0019 -0.0024 0.0049 -0.0004 0.0049 -0.0060 -0.0011 50. (1.98312) BD ( 1) C 39 - C 41 ( 49.95%) 0.7068* C 39 s( 35.67%)p 1.80( 64.19%)d 0.00( 0.13%) f 0.00( 0.01%) 0.0000 0.5971 0.0114 0.0017 0.0003 -0.6699 -0.0126 0.0043 0.0370 -0.0227 -0.0025 0.4369 0.0131 -0.0015 -0.0135 0.0001 -0.0219 -0.0086 0.0095 0.0004 0.0201 0.0073 -0.0029 0.0004 -0.0073 -0.0028 -0.0003 0.0070 0.0018 -0.0021 0.0005 ( 50.05%) 0.7075* C 41 s( 35.96%)p 1.78( 63.91%)d 0.00( 0.11%) f 0.00( 0.01%) 0.0000 0.5997 0.0048 0.0020 -0.0004 0.6696 0.0200 -0.0067 -0.0825 -0.0276 -0.0003 -0.4274 -0.0078 0.0042 0.0046 -0.0034 -0.0274 -0.0053 -0.0045 0.0026 0.0161 0.0058 -0.0029 -0.0003 0.0072 0.0019 0.0006 -0.0070 0.0011 0.0016 -0.0025 51. (1.97901) BD ( 1) C 39 - H 42 ( 60.91%) 0.7805* C 39 s( 28.03%)p 2.57( 71.90%)d 0.00( 0.07%) f 0.00( 0.01%) 0.0003 -0.5292 0.0144 0.0059 0.0000 -0.3669 0.0099 0.0059 0.7581 -0.0140 -0.0121 0.0958 -0.0045 -0.0016 0.0166 0.0066 0.0046 -0.0024 -0.0042 -0.0022 0.0119 0.0053 0.0116 0.0038 -0.0023 0.0022 -0.0058 0.0016 -0.0036 0.0062 -0.0017 ( 39.09%) 0.6252* H 42 s( 99.97%)p 0.00( 0.03%) -0.9999 0.0006 -0.0015 0.0073 -0.0147 -0.0014 52. (1.98301) BD ( 1) C 40 - C 43 ( 49.95%) 0.7067* C 40 s( 35.82%)p 1.79( 64.03%)d 0.00( 0.13%) f 0.00( 0.01%) 0.0000 0.5984 0.0114 0.0023 0.0003 -0.6708 -0.0140 0.0042 0.0808 0.0251 0.0021 0.4277 0.0052 -0.0020 0.0074 -0.0024 -0.0256 -0.0082 -0.0038 0.0019 0.0217 0.0070 0.0013 -0.0001 -0.0066 -0.0015 -0.0019 0.0075 -0.0029 -0.0012 0.0022 ( 50.05%) 0.7075* C 43 s( 36.04%)p 1.77( 63.83%)d 0.00( 0.11%) f 0.00( 0.01%) 0.0000 0.6003 0.0052 0.0020 -0.0004 0.6681 0.0189 -0.0066 -0.0345 0.0242 0.0014 -0.4352 -0.0172 0.0038 -0.0121 0.0021 -0.0248 -0.0061 0.0058 -0.0007 0.0150 0.0061 -0.0063 0.0008 0.0068 0.0022 0.0016 -0.0078 0.0001 0.0017 -0.0004 53. (1.66010) BD ( 2) C 40 - C 43 ( 49.33%) 0.7024* C 40 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.03%) f 0.00( 0.02%) 0.0000 -0.0001 -0.0016 0.0006 -0.0002 0.5439 -0.0089 0.0110 0.1571 -0.0032 0.0050 0.8236 -0.0139 0.0177 -0.0053 -0.0030 -0.0027 -0.0037 -0.0056 -0.0014 -0.0016 -0.0043 0.0081 0.0086 -0.0032 -0.0109 -0.0017 -0.0060 -0.0051 -0.0009 -0.0028 ( 50.67%) 0.7118* C 43 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.03%) f 0.00( 0.02%) 0.0000 0.0001 -0.0001 -0.0002 0.0000 0.5444 -0.0092 0.0109 0.1574 -0.0031 0.0033 0.8232 -0.0130 0.0156 -0.0047 -0.0005 0.0057 0.0032 -0.0093 -0.0033 0.0059 0.0044 -0.0049 -0.0055 -0.0012 -0.0121 -0.0046 -0.0058 -0.0032 -0.0014 -0.0004 54. (1.97914) BD ( 1) C 40 - H 44 ( 60.65%) 0.7788* C 40 s( 27.89%)p 2.58( 72.03%)d 0.00( 0.07%) f 0.00( 0.01%) -0.0003 0.5279 -0.0140 -0.0065 0.0000 0.3306 -0.0096 -0.0049 0.6979 -0.0124 -0.0112 -0.3514 0.0081 0.0065 0.0130 0.0066 -0.0090 0.0000 -0.0139 -0.0059 -0.0103 -0.0045 -0.0061 -0.0011 0.0060 0.0008 -0.0018 0.0022 -0.0061 -0.0037 -0.0022 ( 39.35%) 0.6273* H 44 s( 99.97%)p 0.00( 0.03%) 0.9999 -0.0006 0.0015 -0.0063 -0.0135 0.0068 55. (1.98353) BD ( 1) C 41 - C 45 ( 49.98%) 0.7070* C 41 s( 35.52%)p 1.81( 64.33%)d 0.00( 0.14%) f 0.00( 0.01%) 0.0000 0.5959 0.0074 0.0015 -0.0001 -0.3746 -0.0285 0.0037 0.6996 0.0089 -0.0036 0.1109 0.0171 -0.0014 -0.0175 -0.0065 0.0002 -0.0013 0.0005 0.0034 -0.0264 -0.0005 -0.0183 -0.0021 -0.0030 0.0027 -0.0062 0.0019 -0.0059 0.0066 0.0001 ( 50.02%) 0.7072* C 45 s( 35.73%)p 1.80( 64.15%)d 0.00( 0.10%) f 0.00( 0.01%) 0.0000 0.5977 0.0057 0.0017 -0.0002 0.3337 -0.0084 -0.0019 -0.7225 -0.0326 0.0056 -0.0830 0.0119 0.0001 -0.0223 -0.0067 -0.0099 0.0010 0.0074 0.0016 -0.0080 -0.0071 -0.0141 -0.0049 0.0020 -0.0017 0.0067 -0.0022 0.0024 -0.0060 0.0038 56. (1.65901) BD ( 2) C 41 - C 45 ( 50.32%) 0.7094* C 41 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.03%) f 0.00( 0.02%) 0.0000 0.0004 -0.0001 -0.0003 0.0000 0.5445 -0.0102 0.0102 0.1609 -0.0031 0.0028 0.8225 -0.0155 0.0149 0.0075 0.0047 0.0002 -0.0018 0.0102 0.0071 -0.0007 -0.0023 -0.0065 -0.0007 -0.0020 -0.0121 -0.0019 -0.0055 -0.0044 -0.0002 -0.0021 ( 49.68%) 0.7048* C 45 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.03%) f 0.00( 0.02%) 0.0000 0.0006 0.0001 0.0000 0.0000 0.5453 -0.0104 0.0100 0.1579 -0.0032 0.0032 0.8225 -0.0161 0.0147 -0.0002 -0.0029 0.0058 0.0037 -0.0039 -0.0065 0.0073 0.0045 -0.0098 -0.0041 -0.0028 -0.0103 -0.0043 -0.0068 -0.0036 -0.0024 -0.0014 57. (1.97768) BD ( 1) C 41 - H 46 ( 60.85%) 0.7800* C 41 s( 28.47%)p 2.51( 71.44%)d 0.00( 0.07%) f 0.00( 0.02%) 0.0004 -0.5335 0.0095 0.0035 -0.0005 0.3346 -0.0085 -0.0034 0.6894 -0.0156 -0.0057 -0.3561 0.0088 0.0031 -0.0169 -0.0048 -0.0049 0.0035 0.0132 0.0049 0.0110 0.0025 -0.0006 0.0018 0.0082 0.0028 -0.0042 0.0004 -0.0082 -0.0006 -0.0035 ( 39.15%) 0.6257* H 46 s( 99.95%)p 0.00( 0.05%) -0.9998 0.0009 -0.0010 -0.0084 -0.0180 0.0092 58. (1.98337) BD ( 1) C 43 - C 45 ( 50.01%) 0.7071* C 43 s( 35.46%)p 1.82( 64.39%)d 0.00( 0.14%) f 0.00( 0.01%) 0.0000 0.5954 0.0071 0.0014 -0.0001 -0.3400 -0.0281 0.0035 -0.6379 -0.0038 0.0032 0.3467 0.0193 -0.0025 0.0139 0.0057 -0.0047 -0.0032 -0.0193 -0.0042 -0.0245 0.0003 -0.0121 0.0003 -0.0068 -0.0017 0.0018 -0.0015 0.0084 0.0033 0.0007 ( 49.99%) 0.7071* C 45 s( 35.65%)p 1.80( 64.23%)d 0.00( 0.10%) f 0.00( 0.01%) 0.0000 0.5971 0.0056 0.0015 -0.0003 0.2983 -0.0102 -0.0016 0.6675 0.0341 -0.0055 -0.3263 0.0002 0.0021 0.0169 0.0060 -0.0161 -0.0010 -0.0170 -0.0064 -0.0057 -0.0063 -0.0065 -0.0024 0.0065 0.0006 -0.0026 0.0028 -0.0047 -0.0038 -0.0043 59. (1.97765) BD ( 1) C 43 - H 47 ( 60.82%) 0.7798* C 43 s( 28.45%)p 2.51( 71.46%)d 0.00( 0.07%) f 0.00( 0.02%) -0.0004 0.5333 -0.0096 -0.0034 0.0006 -0.3727 0.0092 0.0039 0.7515 -0.0174 -0.0062 0.1027 -0.0029 -0.0011 -0.0155 -0.0061 0.0102 -0.0018 0.0074 0.0019 -0.0131 -0.0031 -0.0059 -0.0039 -0.0025 0.0020 -0.0078 0.0054 -0.0071 0.0045 -0.0020 ( 39.18%) 0.6260* H 47 s( 99.95%)p 0.00( 0.05%) 0.9998 -0.0009 0.0010 0.0094 -0.0196 -0.0025 60. (1.97824) BD ( 1) C 45 - H 48 ( 60.81%) 0.7798* C 45 s( 28.56%)p 2.50( 71.35%)d 0.00( 0.07%) f 0.00( 0.02%) 0.0004 -0.5343 0.0089 0.0032 -0.0005 0.7075 -0.0162 -0.0059 -0.0622 0.0015 0.0005 -0.4568 0.0106 0.0037 0.0008 0.0010 0.0104 0.0072 -0.0053 -0.0007 -0.0202 -0.0058 -0.0060 0.0004 0.0102 0.0017 0.0026 -0.0072 -0.0003 -0.0020 -0.0017 ( 39.19%) 0.6260* H 48 s( 99.95%)p 0.00( 0.05%) -0.9998 0.0004 -0.0011 -0.0182 0.0016 0.0117 61. (2.00000) CR ( 1) P 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 62. (1.99838) CR ( 2) P 1 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 0.0000 -0.0007 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 -0.0004 0.0000 0.0000 0.0000 0.0001 0.0000 -0.0002 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 63. (1.99976) CR ( 3) P 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 -1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 64. (1.99983) CR ( 4) P 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 -1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 65. (1.99972) CR ( 5) P 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 66. (1.99905) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 67. (1.99913) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 68. (1.99912) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 69. (1.99922) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 70. (1.99922) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 71. (1.99922) CR ( 1) C 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 72. (1.99979) CR ( 1) O 8 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 -0.0004 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 73. (2.00000) CR ( 1)Si 9 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 74. (1.99802) CR ( 2)Si 9 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0002 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 75. (1.99971) CR ( 3)Si 9 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 1.0000 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 76. (1.99959) CR ( 4)Si 9 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 1.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 77. (1.99975) CR ( 5)Si 9 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 78. (1.99943) CR ( 1) C 11 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 79. (1.99945) CR ( 1) C 12 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 80. (1.99914) CR ( 1) C 13 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 81. (1.99921) CR ( 1) C 14 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 82. (1.99918) CR ( 1) C 15 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0002 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 83. (1.99922) CR ( 1) C 16 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 -0.0002 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 84. (1.99922) CR ( 1) C 17 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 85. (1.99922) CR ( 1) C 18 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 86. (1.99948) CR ( 1) C 26 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 87. (1.99947) CR ( 1) C 27 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0002 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 88. (1.99912) CR ( 1) C 38 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 89. (1.99919) CR ( 1) C 39 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 90. (1.99919) CR ( 1) C 40 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0003 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 91. (1.99922) CR ( 1) C 41 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92. (1.99922) CR ( 1) C 43 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 93. (1.99923) CR ( 1) C 45 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 94. (1.95445) LP ( 1) O 8 s( 21.45%)p 3.66( 78.45%)d 0.00( 0.09%) f 0.00( 0.00%) 0.0000 0.4622 -0.0303 -0.0019 -0.0003 0.1963 0.0011 0.0010 0.3499 0.0004 0.0007 -0.7896 0.0038 -0.0026 -0.0029 0.0006 0.0063 0.0001 0.0215 -0.0016 0.0037 -0.0003 -0.0196 0.0018 0.0003 -0.0030 -0.0029 0.0019 -0.0029 -0.0016 0.0006 95. (1.88503) LP ( 2) O 8 s( 1.02%)p97.42( 98.90%)d 0.07( 0.08%) f 0.01( 0.01%) 0.0000 0.1007 -0.0033 0.0001 -0.0001 -0.8380 0.0055 -0.0013 0.5286 -0.0076 0.0000 0.0850 0.0007 0.0002 0.0116 -0.0009 -0.0193 0.0007 0.0126 -0.0005 0.0080 -0.0012 0.0046 -0.0004 0.0006 0.0003 0.0015 -0.0051 -0.0006 -0.0010 -0.0089 96. (1.70123) LP ( 3) O 8 s( 36.46%)p 1.74( 63.46%)d 0.00( 0.08%) f 0.00( 0.01%) -0.0004 0.6036 0.0154 -0.0011 0.0001 -0.3748 -0.0089 0.0006 -0.7009 -0.0120 0.0045 -0.0512 0.0002 -0.0026 0.0183 0.0007 -0.0035 -0.0014 -0.0104 -0.0013 -0.0139 -0.0007 -0.0108 -0.0022 0.0029 0.0027 0.0030 0.0014 -0.0023 0.0056 -0.0002 97. (1.62231) LP ( 4) O 8 s( 41.16%)p 1.43( 58.79%)d 0.00( 0.05%) f 0.00( 0.01%) 0.0004 0.6414 0.0117 0.0027 0.0001 0.3430 0.0015 0.0006 0.3247 0.0033 0.0028 0.6039 -0.0012 -0.0034 0.0041 0.0013 0.0138 0.0028 0.0059 0.0038 -0.0008 0.0007 0.0158 0.0015 -0.0034 0.0025 0.0028 -0.0018 0.0058 -0.0012 0.0012 98. (0.31265) LP*( 1)Si 9 s( 13.03%)p 6.59( 85.82%)d 0.08( 1.09%) f 0.00( 0.05%) 0.0000 0.0000 0.3602 0.0225 -0.0066 0.0000 0.4711 0.0062 0.0087 0.0009 0.0000 0.7966 0.0189 0.0099 0.0035 0.0000 0.0228 -0.0163 -0.0190 -0.0008 0.0698 -0.0284 -0.0036 0.0130 -0.0016 0.0140 -0.0381 0.0266 -0.0492 0.0162 -0.0163 -0.0056 0.0048 0.0064 -0.0126 0.0000 -0.0045 99. (0.06230) RY*( 1) P 1 s( 1.42%)p 5.86( 8.34%)d62.76( 89.29%) f 0.66( 0.94%) 0.0000 0.0000 0.1126 0.0390 0.0043 0.0000 -0.1391 -0.1072 -0.0382 -0.0121 0.0000 -0.1125 -0.0634 0.0178 -0.0096 0.0000 -0.1785 0.0419 0.0155 0.0053 -0.1803 -0.0027 0.5802 -0.0318 0.7189 -0.0284 -0.0706 -0.0013 0.0071 -0.0081 0.0484 0.0073 0.0084 0.0359 -0.0690 -0.0150 0.0261 100. (0.01046) RY*( 2) P 1 s( 0.49%)p11.50( 5.58%)d99.99( 88.77%) f10.66( 5.17%) 0.0000 0.0000 -0.0024 0.0692 -0.0073 0.0000 0.0537 -0.0602 -0.1510 -0.0281 0.0000 -0.0487 0.1303 0.0456 0.0344 0.0000 -0.0026 -0.0548 -0.0028 0.0075 0.0339 -0.0707 -0.5524 -0.0130 0.3775 -0.0182 -0.6208 -0.0060 0.2190 0.0063 -0.0098 0.0318 -0.0925 0.1923 0.0236 0.0277 0.0610 101. (0.00698) RY*( 3) P 1 s( 1.30%)p 9.88( 12.88%)d62.76( 81.80%) f 3.08( 4.02%) 0.0000 0.0000 0.0027 0.1134 0.0127 0.0000 0.0097 -0.0291 -0.0135 0.0001 0.0000 -0.0034 0.0513 -0.0209 0.0010 0.0000 0.0006 0.2021 -0.2887 -0.0194 0.4516 0.1077 -0.0218 0.0077 0.1000 -0.0102 -0.1537 -0.0209 -0.7385 -0.1498 0.0603 0.1073 0.1022 0.0354 -0.0525 0.1027 0.0030 102. (0.00497) RY*( 4) P 1 s( 8.43%)p 4.87( 41.03%)d 5.88( 49.58%) f 0.11( 0.96%) 0.0000 0.0000 -0.0149 0.2899 -0.0035 0.0000 0.0649 -0.1150 0.0201 -0.0058 0.0000 0.0162 0.0072 -0.0415 0.0070 0.0000 0.0490 -0.6205 -0.0548 -0.0006 0.5606 0.0165 0.0263 -0.0365 0.1880 0.0237 0.2867 0.0710 0.2212 -0.0846 -0.0029 0.0022 0.0058 0.0033 0.0524 -0.0229 -0.0790 103. (0.00414) RY*( 5) P 1 s( 3.43%)p14.28( 48.93%)d13.74( 47.09%) f 0.16( 0.55%) 0.0000 0.0000 -0.0112 0.1780 0.0498 0.0000 -0.0257 -0.2001 -0.0088 0.0169 0.0000 0.0072 0.1422 -0.2480 0.0049 0.0000 -0.0018 -0.5802 -0.1684 0.0371 -0.4569 -0.0090 0.1405 0.0174 -0.2393 -0.0033 -0.3053 -0.0710 -0.2938 0.0143 0.0331 -0.0126 0.0451 -0.0027 0.0416 -0.0163 -0.0144 104. (0.00402) RY*( 6) P 1 s( 2.47%)p18.66( 46.11%)d20.62( 50.97%) f 0.18( 0.45%) 0.0000 0.0000 -0.0005 0.1563 0.0166 0.0000 0.0270 -0.1870 0.1632 -0.0120 0.0000 0.0038 0.5193 -0.1771 -0.0080 0.0000 0.0276 0.2733 0.1453 -0.0299 0.3034 -0.0463 0.3922 0.0499 -0.2565 -0.0711 -0.3273 -0.0517 0.2796 0.0191 0.0169 -0.0441 -0.0120 -0.0331 0.0132 0.0023 -0.0287 105. (0.00191) RY*( 7) P 1 s( 4.48%)p18.11( 81.03%)d 2.10( 9.39%) f 1.14( 5.10%) 0.0000 0.0000 -0.0086 0.2108 -0.0157 0.0000 -0.0038 -0.6357 0.0038 0.0152 0.0000 -0.0176 -0.5610 0.1742 0.0062 0.0000 0.0230 0.1670 -0.1761 -0.0325 0.0141 -0.0157 0.0095 0.0207 -0.1927 -0.0470 -0.1047 -0.0805 0.1900 0.0083 0.1015 0.1166 0.1287 -0.0112 -0.0636 0.0796 0.0094 106. (0.00097) RY*( 8) P 1 s( 22.95%)p 2.48( 56.87%)d 0.82( 18.72%) f 0.06( 1.47%) 0.0000 0.0000 0.0040 0.4755 -0.0578 0.0000 -0.0052 0.5981 -0.1012 -0.0060 0.0000 0.0104 -0.2665 0.3525 -0.0095 0.0000 0.0168 -0.0331 -0.0604 0.0123 0.0473 -0.0362 0.2364 -0.0163 -0.1675 0.0085 -0.3011 -0.0667 0.0606 0.0252 -0.0144 -0.0352 -0.0443 -0.0515 0.0644 -0.0651 0.0145 107. (0.00078) RY*( 9) P 1 s( 7.70%)p 8.99( 69.22%)d 1.70( 13.06%) f 1.30( 10.02%) 0.0000 0.0000 -0.0036 0.2580 -0.1022 0.0000 0.0007 -0.2482 -0.4091 0.1010 0.0000 0.0106 0.4125 0.5243 -0.0453 0.0000 -0.0024 0.0563 0.0507 0.0116 -0.1528 0.0267 0.0112 -0.0362 -0.0692 0.0591 0.2692 0.1135 -0.1057 0.0167 -0.0321 0.0353 -0.2087 0.1988 0.0537 0.0988 0.0469 108. (0.00041) RY*(10) P 1 s( 20.35%)p 2.21( 45.01%)d 1.28( 26.00%) f 0.42( 8.64%) 0.0000 0.0000 0.0004 0.4488 0.0462 0.0000 -0.0079 -0.0688 0.6428 -0.0324 0.0000 -0.0020 0.0452 0.0635 0.0173 0.0000 -0.0101 0.1280 0.0904 -0.0017 -0.1551 -0.1648 -0.2238 0.0124 0.1576 -0.0242 0.1287 0.1799 -0.1713 0.2343 0.0561 -0.0601 -0.1565 -0.1048 0.1060 -0.1756 -0.0455 109. (0.00034) RY*(11) P 1 s( 10.12%)p 6.45( 65.21%)d 1.15( 11.64%) f 1.29( 13.04%) 0.0000 0.0000 -0.0020 0.3146 0.0464 0.0000 -0.0074 -0.0222 -0.1746 0.0006 0.0000 -0.0006 -0.1942 -0.3024 0.0209 0.0000 0.0092 0.0072 0.6962 -0.0814 0.0038 0.0641 -0.0693 0.1406 0.0003 -0.0615 0.0536 -0.1925 -0.1683 -0.1252 -0.1085 0.0189 -0.1305 0.0170 -0.1827 0.1821 0.1854 110. (0.00030) RY*(12) P 1 s( 7.50%)p 7.27( 54.51%)d 1.35( 10.10%) f 3.72( 27.88%) 0.0000 0.0000 0.0063 0.2676 -0.0577 0.0000 -0.0003 0.0442 -0.5029 0.0600 0.0000 -0.0050 0.0265 -0.4418 -0.0395 0.0000 0.0040 0.2232 -0.1976 0.0170 -0.0464 -0.0591 -0.1136 -0.0012 0.0640 -0.0706 0.1459 0.0717 0.0719 0.2045 0.2938 -0.0009 -0.0137 -0.3041 0.0373 -0.2440 -0.1973 111. (0.00021) RY*(13) P 1 s( 9.29%)p 2.05( 19.02%)d 3.29( 30.54%) f 4.43( 41.15%) 0.0000 0.0000 0.0031 0.3040 0.0207 0.0000 -0.0120 0.1722 0.1416 -0.0350 0.0000 0.0060 0.0726 -0.2352 0.0388 0.0000 -0.0033 0.1733 -0.2168 0.0026 -0.2242 0.3137 -0.0607 0.0678 0.0323 0.1094 0.1679 -0.0477 0.2161 -0.2413 -0.0686 0.1635 0.2362 0.4382 0.0713 0.2834 -0.2164 112. (0.00011) RY*(14) P 1 s( 1.23%)p 4.90( 6.02%)d16.68( 20.47%) f58.93( 72.29%) 0.0000 0.0000 -0.0004 0.0942 -0.0582 0.0000 0.0018 -0.0717 -0.0378 0.0050 0.0000 -0.0033 -0.0061 -0.1067 -0.0119 0.0000 -0.0015 0.0884 -0.1737 0.0630 -0.0628 0.1160 -0.0037 -0.0597 0.0135 -0.0924 -0.0319 0.3034 0.0535 -0.2812 -0.7195 0.1153 -0.0651 -0.3192 0.0436 -0.1750 0.2307 113. (0.00007) RY*(15) P 1 s( 5.40%)p 1.31( 7.10%)d 7.29( 39.36%) f 8.91( 48.14%) 114. (0.00006) RY*(16) P 1 s( 0.12%)p81.71( 9.95%)d99.99( 15.79%) f99.99( 74.13%) 115. (0.00006) RY*(17) P 1 s( 1.28%)p12.86( 16.48%)d17.53( 22.47%) f46.63( 59.77%) 116. (0.00004) RY*(18) P 1 s( 10.40%)p 0.64( 6.69%)d 2.86( 29.71%) f 5.11( 53.20%) 117. (0.00003) RY*(19) P 1 s( 2.81%)p 1.52( 4.27%)d21.70( 61.03%) f11.34( 31.89%) 118. (0.00001) RY*(20) P 1 s( 0.37%)p 9.60( 3.51%)d97.05( 35.46%) f99.99( 60.66%) 119. (0.00001) RY*(21) P 1 s( 75.71%)p 0.04( 2.66%)d 0.03( 2.13%) f 0.26( 19.49%) 120. (0.00001) RY*(22) P 1 s( 0.96%)p 3.10( 2.96%)d62.42( 59.64%) f38.14( 36.44%) 121. (0.00001) RY*(23) P 1 s( 0.36%)p99.99( 95.78%)d 2.46( 0.89%) f 8.21( 2.96%) 122. (0.00001) RY*(24) P 1 s( 0.35%)p 8.67( 3.04%)d66.40( 23.26%) f99.99( 73.35%) 123. (0.00001) RY*(25) P 1 s( 1.14%)p 1.46( 1.65%)d66.73( 75.81%) f18.84( 21.40%) 124. (0.00002) RY*(26) P 1 s( 0.72%)p 7.04( 5.06%)d99.83( 71.73%) f31.30( 22.49%) 125. (0.00000) RY*(27) P 1 s( 0.08%)p99.99( 93.01%)d56.78( 4.46%) f31.14( 2.45%) 126. (0.00001) RY*(28) P 1 s( 0.43%)p99.99( 95.63%)d 4.90( 2.11%) f 4.26( 1.83%) 127. (0.00722) RY*( 1) C 2 s( 0.93%)p99.99( 94.20%)d 5.04( 4.67%) f 0.22( 0.21%) 0.0000 -0.0230 0.0755 0.0550 0.0033 0.0194 -0.6941 -0.0213 -0.0161 0.6427 0.0347 0.0124 -0.2111 -0.0101 -0.0548 -0.0849 -0.0356 0.0830 0.0578 -0.0718 -0.0054 0.0338 0.0777 -0.1124 0.0285 0.0233 -0.0173 -0.0064 0.0112 -0.0035 -0.0154 128. (0.00486) RY*( 2) C 2 s( 59.99%)p 0.59( 35.18%)d 0.08( 4.64%) f 0.00( 0.19%) 0.0000 0.0091 0.7600 0.1490 -0.0033 0.0015 0.3413 -0.0590 -0.0104 0.3885 0.0490 0.0100 0.2791 -0.0201 -0.0569 0.0718 0.0591 -0.0306 0.0030 0.0218 -0.1413 0.0192 -0.0760 0.0839 0.0146 -0.0007 0.0000 -0.0197 0.0137 0.0095 0.0312 129. (0.00230) RY*( 3) C 2 s( 19.32%)p 3.15( 60.79%)d 1.02( 19.63%) f 0.01( 0.26%) 0.0000 -0.0003 0.4313 0.0844 0.0015 0.0041 -0.5031 -0.0756 -0.0078 -0.4907 -0.0863 0.0060 0.3154 0.0365 0.0783 -0.0310 0.0541 0.0676 -0.0361 -0.0159 0.3855 -0.1593 0.0725 0.0296 0.0321 -0.0134 -0.0267 0.0051 0.0176 -0.0147 0.0118 130. (0.00173) RY*( 4) C 2 s( 15.09%)p 5.24( 78.99%)d 0.35( 5.31%) f 0.04( 0.61%) 0.0000 0.0045 0.3659 0.1299 0.0070 0.0098 0.1325 -0.0562 -0.0133 -0.1954 0.0545 -0.0275 -0.8523 0.0252 0.1095 -0.0494 0.0458 -0.0488 0.0316 0.0555 0.1394 -0.0486 0.0570 -0.0714 -0.0002 0.0356 -0.0115 0.0071 -0.0436 0.0090 0.0514 131. (0.00133) RY*( 5) C 2 s( 22.67%)p 0.26( 5.89%)d 3.10( 70.26%) f 0.05( 1.18%) 0.0000 0.0054 -0.1357 0.4563 0.0055 -0.0153 0.0996 0.0939 0.0004 0.1639 0.0220 -0.0210 0.0920 -0.0609 0.4453 -0.1093 0.0088 0.0568 -0.5432 0.2927 0.1721 0.0321 0.2570 -0.1077 -0.0173 0.0406 0.0387 0.0624 0.0372 -0.0277 -0.0478 132. (0.00108) RY*( 6) C 2 s( 13.82%)p 0.33( 4.52%)d 5.79( 80.05%) f 0.12( 1.61%) 0.0000 0.0144 -0.0457 0.3685 -0.0109 -0.0260 0.0367 -0.1245 0.0161 -0.1111 -0.0312 -0.0060 0.1116 -0.0397 0.3104 -0.1482 -0.0194 0.0093 0.5774 -0.2296 -0.3028 0.1137 0.4186 -0.1258 0.0728 0.0258 -0.0803 -0.0326 0.0144 0.0399 0.0291 133. (0.00061) RY*( 7) C 2 s( 36.58%)p 0.15( 5.48%)d 1.54( 56.29%) f 0.05( 1.65%) 0.0000 -0.0011 -0.1568 0.5836 -0.0247 -0.0042 -0.1325 -0.0958 -0.0005 -0.0224 -0.1424 0.0046 -0.0335 -0.0786 0.0082 0.1054 0.2825 -0.2380 0.0989 0.0012 -0.0628 -0.0593 -0.6168 0.1325 -0.0994 -0.0754 -0.0023 -0.0058 -0.0275 0.0026 -0.0109 134. (0.00049) RY*( 8) C 2 s( 1.03%)p 8.89( 9.16%)d85.70( 88.29%) f 1.47( 1.52%) 0.0000 0.0011 0.0728 -0.0707 0.0007 0.0016 -0.1952 -0.0747 -0.0098 -0.2082 -0.0177 -0.0169 -0.0522 0.0343 -0.0945 -0.0137 0.4202 0.2329 -0.2353 0.3293 -0.6823 -0.0064 0.1164 0.0084 0.0352 -0.0587 -0.0351 0.0397 -0.0483 0.0466 -0.0562 135. (0.00040) RY*( 9) C 2 s( 1.08%)p 2.39( 2.59%)d86.73( 93.68%) f 2.45( 2.65%) 0.0000 -0.0049 -0.0585 0.0851 -0.0106 -0.0100 0.0858 0.0979 -0.0014 0.0609 0.0210 0.0162 0.0433 -0.0503 -0.1452 -0.0389 -0.0683 0.4251 0.4384 0.6439 0.1862 -0.2395 -0.0976 -0.1433 -0.0180 0.0185 -0.0922 -0.1312 0.0067 -0.0026 -0.0081 136. (0.00035) RY*(10) C 2 s( 3.63%)p 6.42( 23.31%)d19.89( 72.17%) f 0.24( 0.89%) 0.0000 0.0139 -0.0121 0.1894 -0.0088 -0.0062 -0.0066 -0.2108 0.0047 -0.0462 -0.0020 -0.0060 -0.0605 0.4274 0.0979 0.1268 -0.5241 0.5012 -0.1348 -0.1505 -0.1776 -0.0556 -0.1960 0.2372 0.0389 -0.0093 0.0179 0.0338 -0.0213 0.0294 0.0671 137. (0.00026) RY*(11) C 2 s( 4.01%)p 5.67( 22.76%)d16.96( 68.09%) f 1.28( 5.14%) 0.0000 0.0046 0.1326 0.1488 -0.0194 -0.0161 -0.1069 0.1923 -0.0001 -0.2114 -0.0822 0.0207 -0.0094 -0.3563 -0.2533 -0.1498 -0.5878 -0.2003 -0.1192 0.1216 -0.2760 0.1569 -0.1172 -0.2553 -0.0429 0.0643 -0.0145 0.0451 0.1994 -0.0275 -0.0519 138. (0.00019) RY*(12) C 2 s( 14.77%)p 0.53( 7.83%)d 4.99( 73.63%) f 0.26( 3.78%) 0.0000 -0.0275 -0.0879 0.3728 0.0129 -0.0083 0.1047 0.1010 -0.0071 -0.0395 0.0699 -0.0202 -0.0559 -0.2168 -0.6137 0.0761 0.1487 0.2890 -0.1175 -0.3110 0.1310 -0.0721 0.2933 0.1715 0.1311 0.0697 -0.0028 -0.0068 0.0715 -0.0546 -0.0873 139. (0.00014) RY*(13) C 2 s( 2.07%)p22.90( 47.40%)d20.52( 42.47%) f 3.89( 8.05%) 0.0000 -0.0149 -0.0790 0.1106 0.0448 0.0002 0.0829 -0.4741 0.0080 0.0469 -0.2144 0.0066 0.0662 0.4356 -0.3905 -0.2120 -0.0298 -0.2957 -0.1047 0.1140 0.0658 -0.0977 0.1518 -0.2794 -0.0847 0.1518 -0.1714 0.0152 -0.1101 0.0427 0.0823 140. (0.00009) RY*(14) C 2 s( 1.82%)p36.35( 66.34%)d13.92( 25.40%) f 3.53( 6.44%) 141. (0.00007) RY*(15) C 2 s( 0.99%)p14.06( 13.96%)d75.88( 75.34%) f 9.77( 9.70%) 142. (0.00005) RY*(16) C 2 s( 0.22%)p99.99( 37.28%)d99.99( 54.61%) f35.46( 7.88%) 143. (0.00005) RY*(17) C 2 s( 1.85%)p18.50( 34.31%)d16.94( 31.40%) f17.50( 32.44%) 144. (0.00002) RY*(18) C 2 s( 0.90%)p16.30( 14.66%)d46.75( 42.03%) f47.16( 42.40%) 145. (0.00000) RY*(19) C 2 s( 97.15%)p 0.01( 1.35%)d 0.01( 0.95%) f 0.01( 0.55%) 146. (0.00001) RY*(20) C 2 s( 0.17%)p 3.46( 0.59%)d54.90( 9.30%) f99.99( 89.95%) 147. (0.00001) RY*(21) C 2 s( 0.82%)p16.72( 13.64%)d27.04( 22.06%) f77.80( 63.48%) 148. (0.00001) RY*(22) C 2 s( 0.37%)p12.45( 4.61%)d28.25( 10.46%) f99.99( 84.56%) 149. (0.00000) RY*(23) C 2 s( 0.05%)p17.90( 0.97%)d99.99( 7.01%) f99.99( 91.97%) 150. (0.00001) RY*(24) C 2 s( 0.31%)p20.48( 6.45%)d19.05( 6.00%) f99.99( 87.24%) 151. (0.00001) RY*(25) C 2 s( 0.03%)p41.50( 1.40%)d99.99( 5.78%) f99.99( 92.79%) 152. (0.00001) RY*(26) C 2 s( 0.40%)p17.00( 6.80%)d75.07( 30.02%) f99.99( 62.79%) 153. (0.00647) RY*( 1) C 3 s( 1.22%)p69.47( 84.41%)d11.79( 14.33%) f 0.03( 0.04%) 0.0000 0.0047 0.1086 0.0180 -0.0035 0.0134 0.6335 0.0192 -0.0109 -0.4008 -0.0162 -0.0107 -0.5291 -0.0347 0.0744 -0.0379 0.1588 -0.2429 -0.1096 0.1663 0.0214 -0.0147 0.1058 -0.0247 -0.0144 -0.0052 0.0074 -0.0060 0.0059 0.0020 0.0068 154. (0.00207) RY*( 2) C 3 s( 1.02%)p86.44( 88.35%)d10.18( 10.41%) f 0.21( 0.22%) 0.0000 0.0001 0.0901 0.0450 0.0089 0.0108 -0.2350 -0.1081 -0.0053 0.5421 -0.0154 0.0184 -0.7081 -0.1437 -0.1342 -0.0074 -0.0471 -0.0153 -0.1028 0.0032 0.1346 -0.0595 -0.2182 0.0609 -0.0274 0.0151 -0.0081 -0.0198 0.0090 -0.0130 -0.0220 155. (0.00166) RY*( 3) C 3 s( 1.07%)p78.58( 83.80%)d13.77( 14.68%) f 0.43( 0.46%) 0.0000 -0.0022 0.0986 -0.0306 -0.0009 -0.0060 0.6153 -0.0654 0.0093 0.5695 -0.1699 -0.0053 0.3168 0.0381 0.0762 -0.0410 -0.1244 -0.0321 -0.1256 -0.1299 0.2212 -0.1995 0.0184 0.0332 0.0349 -0.0158 -0.0143 -0.0523 -0.0049 -0.0108 -0.0032 156. (0.00108) RY*( 4) C 3 s( 47.70%)p 0.03( 1.57%)d 1.02( 48.65%) f 0.04( 2.08%) 0.0000 0.0063 0.6869 -0.0709 0.0027 0.0036 -0.0791 -0.0117 -0.0011 0.0023 0.0282 0.0085 -0.0900 -0.0183 0.3395 -0.1177 -0.3673 0.1344 0.2367 -0.0761 -0.1279 0.0420 0.2578 -0.2409 0.0024 0.0737 -0.0479 0.0068 0.0200 0.0305 0.1080 157. (0.00086) RY*( 5) C 3 s( 21.58%)p 0.64( 13.79%)d 2.93( 63.20%) f 0.07( 1.43%) 0.0000 -0.0159 0.4639 -0.0167 -0.0036 -0.0164 0.1463 -0.0199 0.0128 -0.2025 0.0956 -0.0154 0.1330 -0.2184 -0.4950 0.2705 -0.1066 0.1427 0.1507 0.0160 0.1036 0.0402 -0.3748 0.3259 0.0502 -0.0142 0.0344 -0.0125 0.0761 -0.0183 -0.0644 158. (0.00032) RY*( 6) C 3 s( 2.41%)p 0.62( 1.49%)d39.40( 95.13%) f 0.40( 0.97%) 0.0000 0.0003 0.1514 -0.0344 -0.0062 -0.0072 -0.0295 0.0554 -0.0003 0.0169 0.0699 0.0038 -0.0057 0.0751 -0.1835 -0.1185 0.1962 -0.3575 0.0091 -0.5040 -0.5492 -0.4170 -0.0616 0.0622 0.0338 -0.0432 -0.0462 0.0049 -0.0392 0.0475 -0.0277 159. (0.00027) RY*( 7) C 3 s( 17.70%)p 0.46( 8.14%)d 4.01( 70.92%) f 0.18( 3.24%) 0.0000 0.0057 0.4104 0.0861 -0.0328 -0.0167 -0.0782 0.0008 0.0120 0.1771 0.0376 0.0093 0.2045 0.0142 0.0739 -0.0163 0.4997 -0.0852 -0.4331 0.3026 -0.1844 0.3288 -0.1338 -0.0861 -0.0732 -0.0161 -0.0272 -0.0409 -0.1351 0.0484 0.0615 160. (0.00022) RY*( 8) C 3 s( 3.91%)p 6.32( 24.73%)d17.75( 69.46%) f 0.48( 1.89%) 0.0000 0.0036 0.1904 0.0536 -0.0002 -0.0101 -0.2367 -0.0864 0.0056 -0.2687 -0.3243 -0.0012 0.0782 -0.0137 0.2878 -0.1995 0.2385 -0.1179 -0.0103 -0.1336 0.5217 -0.3494 -0.2982 0.0068 -0.0002 0.0835 0.0378 0.0929 -0.0277 -0.0327 0.0085 161. (0.00015) RY*( 9) C 3 s( 5.23%)p 6.47( 33.82%)d10.91( 57.00%) f 0.76( 3.96%) 0.0000 -0.0100 0.2116 -0.0855 0.0081 0.0028 -0.1491 0.2800 -0.0047 0.0583 -0.0788 0.0206 -0.0746 0.4712 -0.2772 0.2248 0.2415 0.0094 0.0188 0.0086 0.3086 -0.0999 0.5170 0.1063 0.0816 -0.1399 0.0488 -0.0780 0.0492 -0.0434 -0.0236 162. (0.00013) RY*(10) C 3 s( 0.54%)p88.11( 47.29%)d87.49( 46.95%) f 9.73( 5.22%) 0.0000 0.0068 -0.0206 0.0659 0.0236 0.0061 0.0815 0.1757 0.0044 0.0447 -0.4368 -0.0011 -0.1226 0.4769 0.2358 0.1678 -0.0267 0.0345 0.2865 -0.0044 -0.2324 0.2541 -0.3974 0.1590 0.1681 0.0146 -0.0557 -0.1088 -0.0640 -0.0018 -0.0688 163. (0.00006) RY*(11) C 3 s( 0.96%)p44.74( 42.87%)d50.71( 48.59%) f 7.91( 7.58%) 164. (0.00006) RY*(12) C 3 s( 50.83%)p 0.12( 6.16%)d 0.46( 23.14%) f 0.39( 19.86%) 165. (0.00006) RY*(13) C 3 s( 0.81%)p19.13( 15.42%)d91.87( 74.08%) f12.02( 9.69%) 166. (0.00003) RY*(14) C 3 s( 11.79%)p 2.40( 28.33%)d 4.87( 57.40%) f 0.21( 2.49%) 167. (0.00003) RY*(15) C 3 s( 6.36%)p 7.82( 49.70%)d 1.72( 10.92%) f 5.20( 33.03%) 168. (0.00001) RY*(16) C 3 s( 17.40%)p 0.23( 4.04%)d 4.31( 74.96%) f 0.21( 3.60%) 169. (0.00001) RY*(17) C 3 s( 1.67%)p 1.60( 2.66%)d55.84( 93.01%) f 1.60( 2.66%) 170. (0.00000) RY*(18) C 3 s( 93.09%)p 0.00( 0.46%)d 0.04( 3.84%) f 0.03( 2.61%) 171. (0.00000) RY*(19) C 3 s( 0.03%)p40.63( 1.12%)d99.99( 98.46%) f14.44( 0.40%) 172. (0.00001) RY*(20) C 3 s( 2.18%)p 3.03( 6.61%)d 1.38( 3.00%) f40.44( 88.21%) 173. (0.00000) RY*(21) C 3 s( 7.15%)p 0.77( 5.47%)d 0.74( 5.27%) f11.49( 82.11%) 174. (0.00000) RY*(22) C 3 s( 1.36%)p17.36( 23.56%)d 3.04( 4.12%) f52.28( 70.97%) 175. (0.00001) RY*(23) C 3 s( 0.04%)p76.65( 2.95%)d61.19( 2.35%) f99.99( 94.66%) 176. (0.00001) RY*(24) C 3 s( 1.96%)p10.44( 20.42%)d 1.09( 2.14%) f38.57( 75.48%) 177. (0.00000) RY*(25) C 3 s( 0.07%)p28.55( 2.09%)d58.90( 4.32%) f99.99( 93.52%) 178. (0.00000) RY*(26) C 3 s( 2.01%)p 0.51( 1.02%)d 1.70( 3.41%) f46.57( 93.57%) 179. (0.00676) RY*( 1) C 4 s( 1.76%)p48.71( 85.66%)d 7.11( 12.50%) f 0.04( 0.07%) 0.0000 0.0045 0.1252 0.0432 -0.0053 0.0099 0.3014 -0.0173 -0.0057 -0.1450 0.0262 0.0179 0.8618 0.0256 -0.0530 0.1109 -0.1582 0.1279 0.1098 -0.0806 -0.0023 -0.0239 -0.0853 0.2053 0.0024 -0.0105 0.0137 0.0044 -0.0068 0.0040 0.0190 180. (0.00217) RY*( 2) C 4 s( 22.99%)p 2.82( 64.93%)d 0.52( 11.91%) f 0.01( 0.18%) 0.0000 0.0009 0.4772 -0.0455 -0.0081 0.0125 -0.5866 -0.0866 -0.0090 0.4443 0.1098 -0.0077 0.2882 0.0701 -0.0682 0.0020 0.2838 -0.0703 -0.1603 0.0483 -0.0254 0.0153 0.0030 0.0043 0.0394 0.0070 0.0108 -0.0004 -0.0031 -0.0048 -0.0044 181. (0.00183) RY*( 3) C 4 s( 54.02%)p 0.53( 28.42%)d 0.31( 16.70%) f 0.02( 0.86%) 0.0000 -0.0021 0.7330 -0.0519 0.0112 -0.0081 0.1279 0.0880 0.0105 -0.4862 -0.0045 0.0021 -0.1449 -0.0496 0.2254 -0.0345 -0.0172 -0.0111 -0.0479 0.0041 -0.1222 0.0323 0.2852 -0.1225 0.0211 0.0172 -0.0232 -0.0180 0.0796 0.0107 0.0234 182. (0.00153) RY*( 4) C 4 s( 7.35%)p10.49( 77.16%)d 2.05( 15.10%) f 0.05( 0.39%) 0.0000 0.0023 0.2441 -0.1169 0.0166 0.0111 0.5706 -0.0460 0.0141 0.6478 -0.1105 -0.0015 -0.1073 0.0118 0.1658 -0.0834 0.0703 0.0607 0.2166 -0.0326 0.0343 -0.2239 0.0592 -0.0716 -0.0010 0.0158 0.0059 0.0119 0.0374 -0.0328 0.0317 183. (0.00099) RY*( 5) C 4 s( 0.09%)p99.99( 20.61%)d99.99( 76.90%) f26.87( 2.40%) 0.0000 -0.0180 0.0218 -0.0079 0.0060 -0.0191 0.3917 -0.1397 0.0166 -0.1352 0.1096 0.0072 -0.0182 0.0426 -0.3773 0.1335 0.5023 -0.3536 -0.3507 0.2777 0.1401 -0.0478 -0.0262 0.0933 -0.0437 0.0801 -0.0609 0.0651 -0.0738 -0.0270 -0.0396 184. (0.00055) RY*( 6) C 4 s( 43.90%)p 0.30( 13.04%)d 0.95( 41.70%) f 0.03( 1.36%) 0.0000 0.0027 -0.1598 0.6429 -0.0073 -0.0076 0.0542 -0.2616 -0.0039 0.0290 -0.0024 0.0042 0.1263 0.2054 0.4415 -0.0814 0.2260 -0.1121 -0.0294 -0.0169 -0.0018 0.2131 0.2990 -0.1263 0.0591 -0.0016 0.0042 0.0295 -0.0313 0.0186 0.0888 185. (0.00038) RY*( 7) C 4 s( 4.67%)p 2.02( 9.44%)d18.22( 85.05%) f 0.18( 0.84%) 0.0000 -0.0027 0.1704 0.1303 -0.0255 -0.0105 0.0495 0.2321 -0.0052 0.0557 -0.1288 -0.0082 -0.1038 -0.0861 -0.1475 0.1956 0.1669 -0.1219 0.3951 -0.1846 0.2340 0.6745 -0.1967 0.0960 -0.0109 0.0069 0.0494 0.0066 0.0134 -0.0709 -0.0235 186. (0.00031) RY*( 8) C 4 s( 25.16%)p 0.86( 21.56%)d 2.04( 51.41%) f 0.07( 1.88%) 0.0000 0.0045 0.2442 0.4370 -0.0316 -0.0124 -0.0486 -0.2669 0.0126 -0.1205 -0.3018 -0.0160 -0.1772 0.0665 -0.0395 -0.0831 -0.0053 0.1280 0.0301 0.0432 -0.0373 -0.2888 -0.6136 0.1584 -0.0200 -0.0457 0.0801 0.0336 0.0515 -0.0735 -0.0259 187. (0.00020) RY*( 9) C 4 s( 3.43%)p15.60( 53.51%)d11.23( 38.53%) f 1.32( 4.53%) 0.0000 0.0048 0.0895 0.1553 -0.0462 -0.0121 0.1984 -0.0198 0.0010 0.1610 0.6636 -0.0043 -0.1651 0.0403 -0.0118 0.0919 -0.2295 0.2051 -0.2981 -0.0238 -0.2398 0.2753 -0.2393 0.0447 0.0381 -0.0953 0.1212 -0.0206 0.0714 0.1192 0.0192 188. (0.00014) RY*(10) C 4 s( 26.16%)p 0.75( 19.72%)d 1.86( 48.56%) f 0.21( 5.57%) 0.0000 -0.0140 0.0851 0.5041 0.0008 0.0003 -0.0004 0.4034 -0.0039 0.1486 -0.0954 -0.0116 -0.0236 -0.0502 -0.5086 0.0156 -0.2347 0.0386 -0.0131 0.0982 -0.1390 -0.1525 0.3313 -0.0891 -0.0618 0.0379 -0.0226 0.1706 -0.1343 0.0143 0.0508 189. (0.00011) RY*(11) C 4 s( 1.97%)p22.59( 44.42%)d20.58( 40.47%) f 6.69( 13.15%) 0.0000 0.0154 -0.0676 0.1026 0.0657 -0.0031 0.0485 0.4440 -0.0006 0.1188 -0.2143 -0.0019 0.1452 -0.4044 0.3557 0.0027 0.0094 -0.1120 -0.4043 0.2004 -0.0478 0.0523 -0.2333 -0.0497 -0.0320 0.1652 -0.0426 -0.0576 0.2391 -0.0238 -0.2009 190. (0.00007) RY*(12) C 4 s( 0.71%)p19.19( 13.55%)d99.99( 72.55%) f18.70( 13.20%) 191. (0.00005) RY*(13) C 4 s( 2.25%)p 0.73( 1.65%)d39.70( 89.35%) f 3.00( 6.75%) 192. (0.00004) RY*(14) C 4 s( 1.75%)p17.08( 29.91%)d35.16( 61.58%) f 3.86( 6.76%) 193. (0.00004) RY*(15) C 4 s( 1.34%)p41.29( 55.48%)d15.45( 20.77%) f16.67( 22.41%) 194. (0.00001) RY*(16) C 4 s( 0.26%)p55.14( 14.26%)d99.99( 79.87%) f21.71( 5.62%) 195. (0.00002) RY*(17) C 4 s( 3.25%)p 1.62( 5.26%)d23.30( 75.63%) f 4.89( 15.87%) 196. (0.00000) RY*(18) C 4 s( 0.24%)p 5.63( 1.36%)d99.99( 98.11%) f 1.21( 0.29%) 197. (0.00000) RY*(19) C 4 s( 95.13%)p 0.01( 0.79%)d 0.04( 3.89%) f 0.00( 0.19%) 198. (0.00000) RY*(20) C 4 s( 0.02%)p21.34( 0.44%)d99.99( 6.43%) f99.99( 93.10%) 199. (0.00001) RY*(21) C 4 s( 0.76%)p11.96( 9.03%)d17.38( 13.13%) f99.99( 77.09%) 200. (0.00001) RY*(22) C 4 s( 0.92%)p 3.13( 2.88%)d 4.19( 3.86%) f99.99( 92.33%) 201. (0.00001) RY*(23) C 4 s( 1.37%)p 0.26( 0.35%)d 4.35( 5.97%) f67.28( 92.30%) 202. (0.00001) RY*(24) C 4 s( 0.37%)p46.50( 17.02%)d24.90( 9.11%) f99.99( 73.50%) 203. (0.00001) RY*(25) C 4 s( 0.11%)p50.74( 5.66%)d55.05( 6.14%) f99.99( 88.09%) 204. (0.00000) RY*(26) C 4 s( 0.10%)p43.76( 4.18%)d99.99( 14.51%) f99.99( 81.22%) 205. (0.00507) RY*( 1) C 5 s( 2.30%)p36.45( 83.66%)d 6.06( 13.91%) f 0.06( 0.13%) 0.0000 0.0058 0.1485 0.0285 0.0066 -0.0027 -0.1514 0.0169 0.0015 0.0995 -0.0006 -0.0242 -0.8937 -0.0652 -0.0211 0.1270 0.0417 0.0782 -0.0517 -0.0289 0.0071 -0.0297 -0.1347 0.3036 0.0199 -0.0213 0.0199 -0.0026 -0.0025 0.0003 0.0077 206. (0.00192) RY*( 2) C 5 s( 0.18%)p99.99( 93.20%)d35.42( 6.38%) f 1.30( 0.23%) 0.0000 -0.0016 -0.0275 0.0322 0.0021 0.0266 -0.7111 -0.2290 -0.0217 0.5601 0.1749 -0.0097 0.1408 0.0921 -0.0230 -0.0030 -0.1350 0.1242 0.1039 -0.1038 -0.0106 0.0324 0.0645 -0.0522 -0.0122 0.0219 -0.0178 0.0082 -0.0013 0.0130 0.0341 207. (0.00129) RY*( 3) C 5 s( 0.06%)p99.99( 83.22%)d99.99( 16.01%) f11.90( 0.71%) 0.0000 0.0007 0.0194 -0.0144 0.0038 0.0091 0.5577 -0.1163 0.0141 0.7009 -0.1235 -0.0015 -0.0274 0.0110 0.0040 -0.0111 -0.2036 0.0894 -0.2843 0.1226 -0.1031 0.0284 0.0435 -0.0364 -0.0141 0.0068 0.0469 0.0294 0.0074 -0.0564 0.0242 208. (0.00087) RY*( 4) C 5 s( 63.21%)p 0.03( 1.92%)d 0.54( 34.33%) f 0.01( 0.55%) 0.0000 -0.0079 0.7901 -0.0865 0.0149 0.0108 -0.0892 -0.0410 -0.0084 0.0274 0.0818 0.0046 0.0345 -0.0263 -0.0405 -0.0431 0.3234 -0.2023 -0.2159 0.1671 -0.0319 -0.0547 0.2504 -0.2301 -0.0178 -0.0452 0.0332 -0.0144 -0.0200 0.0096 0.0364 209. (0.00060) RY*( 5) C 5 s( 1.85%)p 5.47( 10.10%)d46.37( 85.64%) f 1.31( 2.41%) 0.0000 -0.0093 0.1250 -0.0431 0.0299 -0.0234 0.1237 0.0298 0.0161 -0.1282 -0.0275 0.0031 -0.2482 0.0720 0.0789 -0.1262 -0.2813 0.3790 0.2697 -0.3475 0.0228 0.1032 0.4800 -0.4200 -0.1324 0.0398 -0.0537 0.0025 -0.0028 -0.0193 -0.0421 210. (0.00032) RY*( 6) C 5 s( 2.87%)p 0.76( 2.17%)d32.72( 94.00%) f 0.33( 0.95%) 0.0000 -0.0002 0.1541 0.0689 -0.0159 -0.0023 -0.0140 -0.0225 -0.0063 -0.0180 -0.1018 0.0058 0.0559 -0.0846 0.0263 0.2245 -0.1780 -0.1677 -0.1113 -0.0951 0.4879 0.7508 -0.0569 0.0523 0.0249 0.0230 -0.0304 0.0779 0.0345 0.0125 0.0073 211. (0.00015) RY*( 7) C 5 s( 1.86%)p47.41( 88.24%)d 2.18( 4.05%) f 3.15( 5.85%) 0.0000 0.0013 0.1354 -0.0154 -0.0061 0.0154 -0.1828 0.6369 -0.0101 0.1937 -0.5463 0.0004 0.1027 -0.3106 0.0066 -0.0681 -0.0388 0.0494 0.0818 -0.0344 -0.0114 -0.0957 -0.1191 -0.0230 -0.1125 0.1561 -0.1340 -0.0098 -0.0549 -0.0176 -0.0112 212. (0.00014) RY*( 8) C 5 s( 9.43%)p 1.33( 12.54%)d 7.68( 72.46%) f 0.59( 5.56%) 0.0000 -0.0041 0.2975 -0.0152 -0.0748 -0.0027 0.0841 0.1460 -0.0039 -0.0862 0.2594 0.0271 0.1242 0.0785 -0.6457 0.1566 -0.3544 0.2790 0.0497 0.0095 -0.0143 -0.0870 -0.2570 0.0578 0.1698 0.0850 -0.0703 -0.0402 0.1095 0.0205 0.0244 213. (0.00012) RY*( 9) C 5 s( 17.09%)p 1.75( 29.93%)d 2.88( 49.18%) f 0.22( 3.80%) 0.0000 0.0096 0.3605 0.1950 -0.0526 -0.0045 0.1014 -0.4409 0.0130 -0.0376 -0.1643 0.0055 0.1022 -0.2357 0.3100 -0.2408 -0.1253 0.0716 0.3055 -0.1920 0.0214 -0.1501 -0.3930 0.0961 0.1579 0.0103 0.0647 -0.0063 0.0935 0.0023 -0.0044 214. (0.00006) RY*(10) C 5 s( 14.97%)p 1.22( 18.33%)d 4.20( 62.95%) f 0.25( 3.75%) 215. (0.00004) RY*(11) C 5 s( 53.47%)p 0.09( 4.69%)d 0.62( 32.95%) f 0.17( 8.89%) 216. (0.00003) RY*(12) C 5 s( 2.35%)p 2.74( 6.45%)d37.82( 89.01%) f 0.93( 2.18%) 217. (0.00003) RY*(13) C 5 s( 0.58%)p45.92( 26.85%)d92.42( 54.04%) f31.67( 18.52%) 218. (0.00002) RY*(14) C 5 s( 9.77%)p 3.63( 35.46%)d 4.63( 45.21%) f 0.98( 9.56%) 219. (0.00002) RY*(15) C 5 s( 1.75%)p 5.47( 9.56%)d30.95( 54.08%) f19.80( 34.61%) 220. (0.00001) RY*(16) C 5 s( 0.15%)p99.99( 60.01%)d99.99( 35.76%) f26.44( 4.08%) 221. (0.00000) RY*(17) C 5 s( 97.38%)p 0.00( 0.45%)d 0.02( 2.07%) f 0.00( 0.09%) 222. (0.00000) RY*(18) C 5 s( 11.09%)p 0.19( 2.12%)d 7.72( 85.65%) f 0.10( 1.14%) 223. (0.00000) RY*(19) C 5 s( 0.02%)p50.61( 0.97%)d99.99( 98.36%) f34.19( 0.65%) 224. (0.00000) RY*(20) C 5 s( 0.27%)p22.31( 6.03%)d65.46( 17.68%) f99.99( 76.02%) 225. (0.00000) RY*(21) C 5 s( 3.19%)p 1.91( 6.10%)d 4.94( 15.79%) f23.46( 74.92%) 226. (0.00000) RY*(22) C 5 s( 0.94%)p 4.74( 4.46%)d13.37( 12.57%) f87.27( 82.03%) 227. (0.00000) RY*(23) C 5 s( 1.88%)p 1.41( 2.66%)d 1.53( 2.88%) f49.20( 92.57%) 228. (0.00000) RY*(24) C 5 s( 1.76%)p 1.13( 1.99%)d 2.92( 5.13%) f51.84( 91.12%) 229. (0.00000) RY*(25) C 5 s( 0.99%)p 6.32( 6.23%)d 5.16( 5.09%) f88.99( 87.70%) 230. (0.00000) RY*(26) C 5 s( 0.65%)p 4.69( 3.03%)d 6.88( 4.45%) f99.99( 91.88%) 231. (0.00539) RY*( 1) C 6 s( 2.19%)p38.26( 83.70%)d 6.40( 14.01%) f 0.05( 0.11%) 0.0000 0.0055 0.1447 0.0302 0.0025 -0.0121 -0.4626 0.0012 0.0101 0.4384 0.0108 0.0192 0.6539 0.0497 -0.0220 -0.0022 0.0904 -0.2570 -0.0778 0.2034 0.0026 -0.0164 -0.1151 0.0663 -0.0267 0.0097 -0.0138 0.0013 0.0000 0.0049 0.0075 232. (0.00194) RY*( 2) C 6 s( 0.55%)p99.99( 93.82%)d 9.92( 5.45%) f 0.34( 0.18%) 0.0000 -0.0033 0.0221 0.0706 -0.0027 0.0183 -0.5637 -0.1498 -0.0135 0.4031 0.1084 0.0271 -0.6124 -0.2179 0.0457 -0.0623 -0.0027 0.0044 0.0156 0.0008 -0.0291 0.0339 0.1675 -0.1349 0.0160 -0.0195 0.0117 -0.0087 0.0223 0.0153 0.0162 233. (0.00134) RY*( 3) C 6 s( 0.04%)p99.99( 82.58%)d99.99( 16.75%) f17.27( 0.64%) 0.0000 -0.0007 0.0184 0.0032 -0.0044 -0.0060 -0.5699 0.0570 -0.0085 -0.6992 0.0771 0.0019 0.0515 -0.0126 0.0372 0.0074 -0.1317 0.0816 -0.1802 0.1184 0.3005 -0.0723 0.0043 0.0017 0.0020 0.0027 -0.0003 0.0694 0.0311 0.0240 -0.0046 234. (0.00096) RY*( 4) C 6 s( 58.29%)p 0.03( 1.81%)d 0.67( 39.14%) f 0.01( 0.76%) 0.0000 -0.0036 0.7632 -0.0138 0.0141 0.0104 -0.0134 -0.0725 -0.0098 0.0068 0.0845 0.0049 -0.0718 0.0117 -0.2716 0.1542 -0.2908 0.1805 0.1811 -0.1879 -0.0208 -0.0294 -0.2666 0.1903 -0.0686 -0.0226 -0.0044 0.0009 0.0006 0.0288 0.0390 235. (0.00064) RY*( 5) C 6 s( 6.25%)p 1.63( 10.18%)d13.03( 81.45%) f 0.34( 2.12%) 0.0000 -0.0110 0.2462 0.0260 0.0329 -0.0175 0.0233 -0.0590 0.0153 -0.0226 -0.0279 -0.0196 0.3078 -0.0292 0.1385 -0.2091 -0.1891 0.1906 0.2728 -0.1058 0.0289 0.1100 0.5492 -0.5285 0.0660 -0.0745 0.0792 0.0038 -0.0642 -0.0192 -0.0220 236. (0.00031) RY*( 6) C 6 s( 1.48%)p 5.66( 8.35%)d60.61( 89.44%) f 0.50( 0.74%) 0.0000 0.0050 0.0308 0.1156 -0.0204 0.0039 0.0417 -0.2468 0.0108 0.0319 -0.1186 0.0023 -0.0310 0.0681 0.2718 0.1205 0.1803 0.3427 0.3145 0.4763 0.3064 0.4424 -0.1788 0.0933 -0.0140 -0.0006 -0.0682 -0.0456 -0.0037 -0.0159 -0.0154 237. (0.00018) RY*( 7) C 6 s( 11.31%)p 2.07( 23.42%)d 5.45( 61.58%) f 0.33( 3.69%) 0.0000 -0.0082 0.3138 -0.1190 -0.0200 0.0169 0.0549 0.2995 -0.0177 0.0121 0.0186 -0.0132 -0.1650 0.3362 -0.3501 0.1283 0.4981 -0.0227 -0.2232 0.2026 0.1549 0.0875 0.2621 -0.1923 0.1650 0.0551 -0.0338 -0.0059 0.0358 0.0625 -0.0161 238. (0.00016) RY*( 8) C 6 s( 14.92%)p 1.91( 28.57%)d 3.64( 54.31%) f 0.15( 2.20%) 0.0000 0.0103 0.3740 0.0829 -0.0486 -0.0012 0.0528 -0.4336 0.0030 -0.1586 -0.1868 -0.0117 -0.0796 0.1686 0.4435 -0.2913 0.2642 -0.1958 -0.3031 -0.0640 -0.1968 -0.1296 -0.0433 0.0015 0.0071 0.1169 -0.0632 -0.0547 0.0166 -0.0248 -0.0198 239. (0.00015) RY*( 9) C 6 s( 0.84%)p98.70( 82.52%)d14.72( 12.31%) f 5.19( 4.34%) 0.0000 -0.0012 -0.0565 0.0369 0.0617 0.0072 -0.1947 0.2961 0.0008 0.1087 -0.6336 0.0152 -0.1331 0.5180 0.1242 -0.0326 -0.2030 0.0550 0.1416 -0.1159 0.0370 -0.1372 -0.0309 0.0881 0.0679 -0.1165 0.1031 -0.0341 -0.0619 -0.0674 -0.0707 240. (0.00008) RY*(10) C 6 s( 0.97%)p24.87( 24.11%)d73.47( 71.22%) f 3.82( 3.70%) 241. (0.00005) RY*(11) C 6 s( 1.53%)p28.71( 43.83%)d34.52( 52.70%) f 1.27( 1.94%) 242. (0.00005) RY*(12) C 6 s( 1.24%)p 4.72( 5.83%)d70.95( 87.75%) f 4.19( 5.18%) 243. (0.00002) RY*(13) C 6 s( 10.14%)p 5.47( 55.49%)d 1.04( 10.55%) f 2.35( 23.82%) 244. (0.00002) RY*(14) C 6 s( 33.69%)p 0.05( 1.78%)d 0.47( 15.90%) f 1.44( 48.63%) 245. (0.00002) RY*(15) C 6 s( 4.98%)p 1.62( 8.09%)d14.49( 72.16%) f 2.96( 14.77%) 246. (0.00000) RY*(16) C 6 s( 12.89%)p 0.05( 0.64%)d 6.58( 84.82%) f 0.13( 1.65%) 247. (0.00000) RY*(17) C 6 s( 0.93%)p 2.39( 2.21%)d99.99( 96.50%) f 0.39( 0.36%) 248. (0.00000) RY*(18) C 6 s( 3.75%)p 5.59( 20.96%)d19.90( 74.62%) f 0.18( 0.67%) 249. (0.00000) RY*(19) C 6 s( 97.17%)p 0.01( 0.69%)d 0.02( 1.87%) f 0.00( 0.28%) 250. (0.00000) RY*(20) C 6 s( 16.48%)p 0.15( 2.42%)d 0.75( 12.29%) f 4.18( 68.81%) 251. (0.00000) RY*(21) C 6 s( 2.20%)p 1.15( 2.52%)d 5.66( 12.46%) f37.60( 82.81%) 252. (0.00000) RY*(22) C 6 s( 5.30%)p 1.51( 8.01%)d 2.40( 12.71%) f13.95( 73.97%) 253. (0.00000) RY*(23) C 6 s( 1.53%)p 2.08( 3.20%)d 1.22( 1.88%) f60.90( 93.40%) 254. (0.00000) RY*(24) C 6 s( 4.75%)p 0.25( 1.19%)d 1.42( 6.75%) f18.37( 87.31%) 255. (0.00000) RY*(25) C 6 s( 4.86%)p 0.18( 0.86%)d 1.48( 7.19%) f17.91( 87.09%) 256. (0.00000) RY*(26) C 6 s( 1.81%)p 1.97( 3.56%)d 2.14( 3.86%) f50.21( 90.77%) 257. (0.00522) RY*( 1) C 7 s( 3.58%)p22.81( 81.63%)d 4.11( 14.71%) f 0.02( 0.08%) 0.0000 0.0065 0.1853 0.0373 0.0033 -0.0183 -0.6695 -0.0350 0.0139 0.5405 0.0418 -0.0064 -0.2684 -0.0177 0.1396 -0.1711 -0.0797 0.1393 0.0542 -0.1154 -0.0518 0.0585 0.0687 -0.2133 0.0048 0.0062 -0.0041 0.0039 -0.0083 -0.0083 -0.0235 258. (0.00227) RY*( 2) C 7 s( 0.01%)p 1.00( 75.88%)d 0.31( 23.57%) f 0.01( 0.54%) 0.0000 0.0007 0.0080 -0.0019 0.0011 0.0042 -0.1903 -0.0456 -0.0060 0.1632 0.0621 -0.0259 0.7758 0.2957 0.1126 -0.0737 0.2903 -0.1847 -0.2004 0.1196 0.0064 0.0058 0.1745 -0.1194 0.0306 -0.0360 0.0302 -0.0164 0.0398 -0.0127 -0.0164 259. (0.00128) RY*( 3) C 7 s( 0.07%)p99.99( 84.56%)d99.99( 14.78%) f 9.09( 0.60%) 0.0000 -0.0016 0.0010 0.0255 0.0025 -0.0109 -0.5609 0.1104 -0.0103 -0.7066 0.1295 0.0064 -0.0492 0.0050 0.0770 -0.0329 0.0821 -0.0599 0.0353 -0.0317 0.3479 -0.0798 0.0151 -0.0237 -0.0183 0.0401 0.0473 -0.0333 -0.0041 -0.0261 0.0000 260. (0.00085) RY*( 4) C 7 s( 0.67%)p41.43( 27.90%)d99.99( 68.36%) f 4.55( 3.07%) 0.0000 -0.0002 0.0741 0.0353 0.0013 -0.0060 0.1554 -0.0417 0.0097 -0.0373 0.0147 0.0388 -0.4977 0.0464 0.1253 -0.1172 0.4096 -0.3800 -0.3685 0.2547 -0.0518 0.0349 0.2969 -0.2219 0.0019 -0.0888 0.0496 -0.0285 0.1306 -0.0281 -0.0408 261. (0.00078) RY*( 5) C 7 s( 68.36%)p 0.04( 2.53%)d 0.42( 28.77%) f 0.00( 0.34%) 0.0000 -0.0098 0.8210 -0.0938 0.0257 0.0067 -0.0370 -0.0873 -0.0048 0.0271 0.0725 -0.0021 0.0386 -0.0937 -0.3353 0.2347 0.0965 -0.1062 -0.1249 0.0626 0.0922 -0.0475 -0.1782 0.1937 0.0270 0.0244 -0.0199 -0.0107 0.0200 0.0079 0.0329 262. (0.00033) RY*( 6) C 7 s( 0.62%)p 0.95( 0.59%)d99.99( 98.29%) f 0.82( 0.51%) 0.0000 -0.0006 0.0777 0.0079 -0.0097 -0.0012 0.0218 -0.0377 -0.0078 -0.0351 0.0482 0.0029 -0.0068 0.0176 -0.0063 -0.0360 0.2089 0.5226 0.3258 0.6722 -0.0549 -0.2960 0.0674 -0.1077 -0.0279 -0.0242 0.0285 0.0467 0.0196 -0.0153 0.0097 263. (0.00017) RY*( 7) C 7 s( 25.07%)p 0.56( 14.00%)d 2.26( 56.61%) f 0.17( 4.31%) 0.0000 0.0097 0.4880 -0.0388 -0.1046 0.0131 0.2634 -0.0441 -0.0103 -0.2319 0.0515 0.0068 0.1001 0.0439 0.4825 -0.2288 -0.2472 0.0906 0.1776 -0.1988 -0.1350 0.0943 0.3071 -0.1387 -0.1276 -0.0350 0.0227 0.0163 -0.1165 -0.0252 -0.1031 264. (0.00015) RY*( 8) C 7 s( 2.70%)p10.50( 28.30%)d24.98( 67.34%) f 0.62( 1.66%) 0.0000 0.0113 0.0163 0.1629 0.0056 -0.0093 0.0039 -0.4536 0.0127 -0.0108 -0.2016 -0.0096 0.0319 -0.1873 0.4824 -0.2023 0.1349 -0.1013 -0.0125 0.0566 0.0493 -0.1126 -0.5840 0.1091 0.0703 0.0060 -0.0048 0.0373 0.0865 0.0527 0.0017 265. (0.00013) RY*( 9) C 7 s( 0.51%)p99.99( 65.59%)d44.13( 22.49%) f22.37( 11.40%) 0.0000 0.0004 -0.0088 0.0697 0.0126 -0.0072 0.0308 -0.2623 0.0094 -0.0105 0.1257 0.0251 -0.2093 0.7251 0.0676 0.1176 0.1663 0.2494 -0.0978 -0.1946 0.0212 -0.0296 -0.0391 0.2578 -0.1732 0.1942 -0.1781 0.0196 -0.0863 0.0508 0.0645 266. (0.00004) RY*(10) C 7 s( 0.91%)p26.31( 24.00%)d80.29( 73.26%) f 2.00( 1.82%) 267. (0.00004) RY*(11) C 7 s( 1.53%)p30.33( 46.50%)d32.00( 49.07%) f 1.89( 2.90%) 268. (0.00004) RY*(12) C 7 s( 57.45%)p 0.05( 2.88%)d 0.49( 27.87%) f 0.21( 11.80%) 269. (0.00002) RY*(13) C 7 s( 18.65%)p 0.69( 12.88%)d 3.43( 63.95%) f 0.24( 4.53%) 270. (0.00000) RY*(14) C 7 s( 2.51%)p 4.49( 11.25%)d33.90( 84.98%) f 0.50( 1.26%) 271. (0.00000) RY*(15) C 7 s( 98.61%)p 0.00( 0.36%)d 0.01( 0.96%) f 0.00( 0.08%) 272. (0.00000) RY*(16) C 7 s( 1.19%)p 9.88( 11.76%)d72.89( 86.69%) f 0.31( 0.37%) 273. (0.00000) RY*(17) C 7 s( 0.10%)p56.84( 5.43%)d99.99( 94.46%) f 0.15( 0.01%) 274. (0.00001) RY*(18) C 7 s( 2.10%)p35.76( 74.99%)d10.40( 21.81%) f 0.53( 1.10%) 275. (0.00001) RY*(19) C 7 s( 4.68%)p 2.51( 11.73%)d17.59( 82.26%) f 0.29( 1.33%) 276. (0.00000) RY*(20) C 7 s( 4.77%)p 0.91( 4.34%)d 0.92( 4.39%) f18.13( 86.50%) 277. (0.00000) RY*(21) C 7 s( 3.61%)p 1.61( 5.82%)d 1.02( 3.66%) f24.09( 86.91%) 278. (0.00000) RY*(22) C 7 s( 0.91%)p 3.11( 2.85%)d 2.15( 1.96%) f99.99( 94.27%) 279. (0.00000) RY*(23) C 7 s( 0.21%)p 3.34( 0.69%)d 7.59( 1.57%) f99.99( 97.53%) 280. (0.00000) RY*(24) C 7 s( 0.58%)p 4.11( 2.40%)d 7.67( 4.48%) f99.99( 92.54%) 281. (0.00000) RY*(25) C 7 s( 0.20%)p 2.82( 0.56%)d 4.25( 0.84%) f99.99( 98.41%) 282. (0.00000) RY*(26) C 7 s( 0.49%)p 1.83( 0.89%)d 5.22( 2.55%) f99.99( 96.07%) 283. (0.00462) RY*( 1) O 8 s( 95.79%)p 0.03( 2.95%)d 0.01( 1.06%) f 0.00( 0.20%) 0.0000 -0.0025 0.9783 -0.0294 -0.0049 0.0035 0.0730 0.0126 0.0194 0.0206 0.0909 -0.0284 -0.0427 -0.1111 -0.0525 -0.0286 0.0228 -0.0330 -0.0296 -0.0302 -0.0027 0.0144 -0.0502 0.0293 -0.0073 0.0184 0.0306 0.0014 -0.0075 0.0223 -0.0105 284. (0.00146) RY*( 2) O 8 s( 0.14%)p99.99( 93.44%)d43.88( 6.16%) f 1.86( 0.26%) 0.0000 0.0067 -0.0081 0.0360 0.0001 -0.0058 0.7195 -0.0226 -0.0135 0.1833 -0.1883 -0.0012 0.5887 0.0195 -0.1697 0.0482 0.0429 -0.0071 0.0189 0.0480 0.0786 -0.0102 0.1313 -0.0492 -0.0380 -0.0160 -0.0023 -0.0183 0.0150 -0.0181 0.0042 285. (0.00117) RY*( 3) O 8 s( 0.27%)p99.99( 95.82%)d13.08( 3.53%) f 1.42( 0.38%) 0.0000 0.0022 0.0477 0.0204 -0.0007 -0.0121 -0.5778 -0.1718 0.0027 0.6241 0.0035 -0.0016 0.4515 0.0364 -0.1184 0.0093 0.1318 0.0054 -0.0349 0.0231 -0.0198 0.0014 0.0235 -0.0324 -0.0415 0.0253 0.0112 -0.0281 -0.0032 -0.0009 -0.0234 286. (0.00090) RY*( 4) O 8 s( 1.32%)p66.45( 88.04%)d 7.92( 10.49%) f 0.11( 0.15%) 0.0000 0.0100 -0.0535 0.1014 -0.0021 -0.0094 0.2391 -0.0199 -0.0111 0.6568 -0.0723 -0.0068 -0.6177 -0.0663 -0.1683 -0.0368 -0.0885 0.0095 0.0099 -0.0493 0.0736 -0.0067 0.2376 0.0533 0.0308 -0.0071 0.0016 0.0076 -0.0048 -0.0066 0.0183 287. (0.00020) RY*( 5) O 8 s( 2.19%)p 1.59( 3.49%)d41.93( 92.04%) f 1.04( 2.27%) 0.0000 0.0002 -0.0927 0.1155 -0.0044 -0.0117 0.1102 0.0289 0.0080 0.0787 -0.0617 0.0209 -0.0979 -0.0411 -0.3467 0.1222 0.2600 -0.1826 -0.1715 -0.0821 -0.1799 -0.0261 -0.7758 0.1151 -0.0487 0.0807 0.0956 -0.0176 -0.0560 -0.0313 -0.0171 288. (0.00017) RY*( 6) O 8 s( 0.81%)p20.04( 16.21%)d99.99( 81.60%) f 1.70( 1.37%) 0.0000 0.0054 -0.0188 0.0871 -0.0108 -0.0185 -0.1191 0.2192 -0.0071 -0.2492 0.1436 -0.0077 -0.0616 0.1136 -0.6357 -0.0015 0.4610 -0.0364 0.0158 0.1075 0.1736 0.0379 0.3880 0.0642 -0.0463 0.0580 0.0645 -0.0013 -0.0089 0.0509 -0.0374 289. (0.00011) RY*( 7) O 8 s( 4.83%)p 1.36( 6.56%)d17.39( 83.99%) f 0.96( 4.62%) 0.0000 0.0050 0.0346 0.2166 -0.0130 0.0043 -0.0909 -0.0743 -0.0098 -0.0534 -0.2148 0.0058 -0.0113 0.0502 0.0327 0.0959 -0.0773 0.0730 0.0082 -0.1964 0.8578 -0.0101 -0.2015 -0.0568 -0.1165 0.0350 0.0135 0.1442 0.0568 0.0217 -0.0822 290. (0.00008) RY*( 8) O 8 s( 12.27%)p 4.43( 54.36%)d 2.62( 32.14%) f 0.10( 1.24%) 291. (0.00005) RY*( 9) O 8 s( 62.80%)p 0.28( 17.87%)d 0.28( 17.30%) f 0.03( 2.03%) 292. (0.00004) RY*(10) O 8 s( 5.06%)p 0.93( 4.71%)d17.67( 89.47%) f 0.15( 0.76%) 293. (0.00000) RY*(11) O 8 s( 0.25%)p 1.21( 0.30%)d99.99( 99.43%) f 0.10( 0.02%) 294. (0.00001) RY*(12) O 8 s( 6.02%)p15.06( 90.70%)d 0.54( 3.25%) f 0.00( 0.03%) 295. (0.00001) RY*(13) O 8 s( 1.12%)p22.90( 25.65%)d63.55( 71.18%) f 1.83( 2.05%) 296. (0.00001) RY*(14) O 8 s( 5.06%)p18.40( 93.17%)d 0.31( 1.59%) f 0.03( 0.17%) 297. (0.00000) RY*(15) O 8 s( 0.13%)p 5.59( 0.75%)d99.99( 99.03%) f 0.65( 0.09%) 298. (0.00000) RY*(16) O 8 s( 99.83%)p 0.00( 0.10%)d 0.00( 0.07%) f 0.00( 0.00%) 299. (0.00001) RY*(17) O 8 s( 0.02%)p99.99( 3.04%)d99.99( 96.93%) f 0.16( 0.00%) 300. (0.00000) RY*(18) O 8 s( 0.04%)p10.26( 0.38%)d99.99( 99.51%) f 1.98( 0.07%) 301. (0.00000) RY*(19) O 8 s( 0.16%)p 7.06( 1.15%)d99.99( 98.66%) f 0.17( 0.03%) 302. (0.00000) RY*(20) O 8 s( 0.03%)p14.69( 0.48%)d99.99( 3.30%) f99.99( 96.18%) 303. (0.00000) RY*(21) O 8 s( 0.06%)p 3.33( 0.21%)d38.28( 2.46%) f99.99( 97.27%) 304. (0.00000) RY*(22) O 8 s( 0.38%)p 0.26( 0.10%)d 3.51( 1.34%) f99.99( 98.18%) 305. (0.00000) RY*(23) O 8 s( 0.04%)p 7.53( 0.28%)d73.03( 2.76%) f99.99( 96.92%) 306. (0.00000) RY*(24) O 8 s( 0.60%)p 0.42( 0.25%)d 1.53( 0.92%) f99.99( 98.23%) 307. (0.00000) RY*(25) O 8 s( 0.66%)p 0.37( 0.24%)d 0.99( 0.65%) f99.99( 98.45%) 308. (0.00000) RY*(26) O 8 s( 0.01%)p11.08( 0.15%)d63.76( 0.85%) f99.99( 98.99%) 309. (0.00796) RY*( 1)Si 9 s( 2.50%)p 2.91( 7.26%)d34.03( 85.01%) f 2.10( 5.24%) 0.0000 0.0000 -0.0027 0.1549 -0.0315 0.0000 -0.0542 0.0593 0.1502 0.0545 0.0000 0.0043 0.1318 -0.1091 -0.0290 0.0000 -0.0029 -0.0918 -0.0441 -0.0074 -0.2663 0.0213 -0.0172 -0.3286 -0.0815 0.1498 -0.7905 -0.0420 -0.0761 0.0946 -0.0446 0.0603 -0.0691 0.1518 0.0436 0.0746 -0.1071 310. (0.00617) RY*( 2)Si 9 s( 7.55%)p 1.20( 9.07%)d10.24( 77.36%) f 0.80( 6.03%) 0.0000 0.0000 -0.0039 0.2745 0.0123 0.0000 -0.0272 0.1393 -0.1421 -0.0132 0.0000 -0.0453 0.1214 -0.1244 -0.0127 0.0000 -0.0541 -0.1160 0.0055 0.0358 0.2997 -0.1763 -0.3523 0.0327 -0.6146 -0.0597 0.0167 0.0949 -0.3212 -0.1836 0.0682 -0.0125 0.0354 -0.0199 -0.1522 0.1562 0.0789 311. (0.00510) RY*( 3)Si 9 s( 0.97%)p61.99( 59.87%)d35.01( 33.81%) f 5.55( 5.36%) 0.0000 0.0000 -0.0110 0.0957 0.0197 0.0000 -0.0287 0.3387 -0.0092 0.0229 0.0000 -0.0556 0.6240 0.1368 0.0344 0.0000 0.0212 -0.2019 -0.1699 -0.0081 0.2831 -0.0039 0.1953 0.2366 0.3257 0.1516 -0.0291 0.0262 -0.1794 0.0322 -0.1994 -0.0121 0.0480 -0.0194 0.0622 -0.0633 0.0556 312. (0.00247) RY*( 4)Si 9 s( 0.28%)p56.40( 15.52%)d99.99( 77.62%) f23.91( 6.58%) 0.0000 0.0000 -0.0088 0.0422 0.0298 0.0000 0.0342 -0.1352 0.1595 -0.0657 0.0000 -0.0160 0.2554 0.0389 0.0171 0.0000 0.0482 -0.1022 0.1590 -0.0259 0.3100 -0.1976 -0.2183 -0.0586 -0.0772 0.0022 -0.1095 -0.2150 0.7221 0.0661 0.0125 -0.0222 0.1683 -0.0507 -0.1363 -0.1249 0.0072 313. (0.00185) RY*( 5)Si 9 s( 3.06%)p12.33( 37.75%)d16.64( 50.95%) f 2.69( 8.24%) 0.0000 0.0000 -0.0100 0.0960 0.1460 0.0000 0.0305 -0.0445 0.0099 -0.0491 0.0000 0.0398 0.3399 0.1043 -0.0931 0.0000 -0.0187 -0.4236 0.2340 0.0298 -0.5808 -0.0330 -0.1767 -0.0493 0.0563 0.0653 0.2970 0.1879 0.0615 -0.0523 0.2195 0.0330 -0.1071 -0.0488 -0.0592 0.1094 -0.0619 314. (0.00135) RY*( 6)Si 9 s( 4.36%)p18.77( 81.85%)d 2.45( 10.68%) f 0.71( 3.12%) 0.0000 0.0000 0.0077 0.1950 -0.0743 0.0000 -0.0153 -0.4915 0.2101 0.0218 0.0000 0.0068 0.4300 0.0753 -0.0520 0.0000 -0.0031 0.5745 -0.0932 -0.0031 -0.1010 -0.0084 0.1401 0.1728 -0.1263 -0.0480 0.0078 0.0938 -0.0305 -0.1378 0.0408 0.0712 -0.1197 -0.0179 -0.0197 0.0944 0.0219 315. (0.00115) RY*( 7)Si 9 s( 4.18%)p10.94( 45.71%)d11.32( 47.30%) f 0.67( 2.81%) 0.0000 0.0000 -0.0012 0.1716 -0.1111 0.0000 0.0112 -0.3472 0.2689 -0.0487 0.0000 -0.0259 -0.0939 -0.3062 0.0667 0.0000 -0.0288 -0.2384 -0.3004 0.0788 0.0243 -0.0586 -0.4137 0.1371 0.4000 -0.1427 -0.0006 -0.2220 -0.2187 -0.0390 0.0048 -0.0106 0.0326 -0.1552 0.0526 0.0014 -0.0081 316. (0.00065) RY*( 8)Si 9 s( 33.25%)p 1.19( 39.45%)d 0.55( 18.34%) f 0.27( 8.96%) 0.0000 0.0000 -0.0019 0.5250 0.2384 0.0000 -0.0062 0.2250 0.4457 -0.0543 0.0000 -0.0041 -0.3484 0.1352 0.0184 0.0000 0.0049 0.0132 -0.0448 0.0069 0.0040 -0.0448 0.1148 0.1934 -0.0670 0.2689 0.0826 0.1000 0.1560 -0.1132 -0.0415 -0.0116 0.0100 -0.0697 0.2219 0.0729 -0.1681 317. (0.00056) RY*( 9)Si 9 s( 9.89%)p 2.61( 25.81%)d 5.55( 54.91%) f 0.95( 9.38%) 0.0000 0.0000 0.0086 0.3131 0.0277 0.0000 0.0137 0.3620 -0.1634 0.0087 0.0000 0.0200 -0.0243 0.1483 -0.0272 0.0000 -0.0011 0.2648 0.0760 -0.0227 -0.1814 -0.2179 -0.1030 -0.0929 0.2777 -0.4217 -0.0417 -0.3218 0.0690 -0.2907 -0.0354 -0.0144 -0.1707 0.0820 -0.0887 0.0051 0.2206 318. (0.00051) RY*(10)Si 9 s( 17.84%)p 1.85( 32.95%)d 2.18( 38.98%) f 0.57( 10.23%) 0.0000 0.0000 0.0011 0.3683 0.2068 0.0000 0.0028 0.0562 -0.1748 -0.0091 0.0000 0.0074 0.0855 -0.5253 -0.0200 0.0000 0.0147 0.1077 0.0091 -0.0067 -0.0261 -0.0247 0.2515 -0.0728 0.0341 -0.1841 0.1577 -0.0176 0.0356 0.5084 0.1805 0.1530 0.2060 0.0376 0.0091 -0.0143 -0.0466 319. (0.00035) RY*(11)Si 9 s( 25.60%)p 2.06( 52.67%)d 0.59( 15.04%) f 0.26( 6.69%) 0.0000 0.0000 -0.0102 0.4290 -0.2681 0.0000 -0.0177 -0.2704 -0.2780 0.0471 0.0000 -0.0192 -0.1878 0.5494 -0.0517 0.0000 -0.0070 -0.1818 0.0219 0.0053 0.0577 0.1020 0.0422 0.0314 0.0396 -0.0738 -0.1155 0.0926 -0.0578 0.3188 0.0141 0.1023 0.0830 -0.0978 -0.1608 -0.0968 0.0677 320. (0.00033) RY*(12)Si 9 s( 1.29%)p26.93( 34.80%)d41.05( 53.04%) f 8.42( 10.87%) 0.0000 0.0000 0.0018 0.0828 -0.0778 0.0000 0.0169 0.0498 -0.2036 -0.0079 0.0000 -0.0077 0.0388 -0.0229 -0.0238 0.0000 0.0146 0.0366 -0.5459 0.0391 0.0025 0.0884 -0.0802 -0.3630 0.0759 -0.1273 0.0694 0.4566 0.2638 -0.2818 -0.0591 -0.0220 0.1668 -0.0151 0.0053 -0.0885 -0.2624 321. (0.00021) RY*(13)Si 9 s( 8.33%)p 2.27( 18.95%)d 7.37( 61.37%) f 1.36( 11.36%) 0.0000 0.0000 -0.0018 -0.0914 0.2737 0.0000 -0.0064 -0.0594 0.2676 -0.0751 0.0000 -0.0156 0.0580 0.3103 -0.0215 0.0000 -0.0235 0.0856 -0.0195 0.0024 0.1834 -0.2036 0.0028 -0.6284 0.0461 -0.0884 0.1405 -0.0250 -0.2734 0.1965 0.0607 -0.0838 0.0633 -0.2318 0.1676 0.0912 0.0935 322. (0.00022) RY*(14)Si 9 s( 0.05%)p99.99( 31.32%)d99.99( 62.71%) f99.99( 5.92%) 0.0000 0.0000 -0.0024 0.0153 0.0156 0.0000 -0.0035 -0.0003 0.2393 0.0076 0.0000 -0.0108 0.0194 -0.0911 0.0772 0.0000 -0.0017 -0.0974 0.4755 -0.0737 0.1712 0.2543 0.0615 0.0436 0.0923 -0.5705 -0.1607 0.3973 -0.0390 -0.0910 -0.1474 -0.0879 -0.0111 -0.0878 0.0398 0.0138 -0.1421 323. (0.00014) RY*(15)Si 9 s( 2.89%)p 8.71( 25.16%)d13.77( 39.80%) f11.13( 32.15%) 0.0000 0.0000 -0.0126 0.1378 0.0988 0.0000 0.0012 -0.1995 -0.2711 0.1019 0.0000 -0.0294 -0.0359 -0.1183 0.0510 0.0000 0.0069 0.1407 0.2976 -0.0275 0.1594 -0.3629 -0.1458 -0.0827 0.2366 0.3144 -0.0099 0.2178 -0.1016 -0.0101 -0.0863 -0.2274 -0.3049 0.1187 0.0803 -0.3045 -0.2368 324. (0.00013) RY*(16)Si 9 s( 5.35%)p 2.00( 10.71%)d10.93( 58.48%) f 4.76( 25.46%) 0.0000 0.0000 0.0098 0.1863 0.1369 0.0000 0.0185 -0.0910 -0.1535 -0.0477 0.0000 0.0122 0.0726 -0.0488 0.0660 0.0000 -0.0096 0.1204 0.2074 -0.0538 -0.0076 0.5477 -0.1009 -0.2172 0.0321 0.2546 0.1323 -0.3321 -0.0817 -0.1647 -0.3522 -0.1011 0.2128 -0.1277 -0.1620 0.1050 -0.1465 325. (0.00010) RY*(17)Si 9 s( 27.68%)p 0.41( 11.31%)d 1.77( 48.87%) f 0.44( 12.14%) 0.0000 0.0000 0.0037 -0.1078 0.5149 0.0000 0.0097 0.0662 -0.0365 0.0309 0.0000 -0.0105 0.0029 0.1788 -0.0206 0.0000 -0.0162 0.2574 -0.0832 -0.0203 -0.0552 0.2458 -0.4944 0.2605 0.0796 -0.0165 -0.1885 0.1834 -0.0322 0.1900 0.1507 -0.0022 0.1980 0.1366 0.0191 -0.1602 0.1214 326. (0.00006) RY*(18)Si 9 s( 25.33%)p 1.14( 28.92%)d 1.04( 26.24%) f 0.77( 19.51%) 327. (0.00006) RY*(19)Si 9 s( 0.59%)p11.69( 6.92%)d35.38( 20.96%) f99.99( 71.53%) 328. (0.00006) RY*(20)Si 9 s( 0.14%)p55.54( 7.93%)d99.99( 26.77%) f99.99( 65.16%) 329. (0.00003) RY*(21)Si 9 s( 1.85%)p 3.28( 6.07%)d17.14( 31.71%) f32.64( 60.37%) 330. (0.00002) RY*(22)Si 9 s( 1.43%)p12.18( 17.37%)d15.00( 21.39%) f41.95( 59.81%) 331. (0.00001) RY*(23)Si 9 s( 0.97%)p 4.74( 4.62%)d10.86( 10.57%) f86.14( 83.84%) 332. (0.00002) RY*(24)Si 9 s( 10.16%)p 0.65( 6.64%)d 1.11( 11.25%) f 7.09( 71.95%) 333. (0.00001) RY*(25)Si 9 s( 4.08%)p 1.56( 6.38%)d 2.16( 8.82%) f19.77( 80.72%) 334. (0.00000) RY*(26)Si 9 s( 0.18%)p99.99( 88.76%)d19.75( 3.59%) f41.02( 7.46%) 335. (0.00000) RY*(27)Si 9 s( 0.01%)p99.99( 91.45%)d76.10( 1.06%) f99.99( 7.47%) 336. (0.00000) RY*(28)Si 9 s( 0.23%)p99.99( 97.55%)d 3.78( 0.85%) f 6.13( 1.38%) 337. (0.00332) RY*( 1) H 10 s( 99.76%)p 0.00( 0.24%) 0.0131 0.9987 -0.0005 -0.0200 -0.0274 -0.0357 338. (0.00026) RY*( 2) H 10 s( 0.87%)p99.99( 99.13%) -0.0040 0.0480 0.0799 0.5902 0.4916 0.6335 339. (0.00024) RY*( 3) H 10 s( 0.08%)p99.99( 99.92%) 0.0015 -0.0080 0.0279 0.6120 -0.7894 0.0395 340. (0.00010) RY*( 4) H 10 s( 93.30%)p 0.07( 6.70%) -0.0081 -0.0046 0.9659 0.0656 0.0731 -0.2395 341. (0.00001) RY*( 5) H 10 s( 6.10%)p15.39( 93.90%) 342. (0.00668) RY*( 1) C 11 s( 48.76%)p 0.67( 32.79%)d 0.38( 18.35%) f 0.00( 0.09%) 0.0000 -0.0026 0.6863 0.1288 -0.0046 0.0089 0.1499 -0.0440 0.0208 0.4598 -0.0645 -0.0255 -0.2774 0.0989 0.1908 -0.0668 -0.1465 0.0399 -0.3097 0.1015 -0.1072 0.0308 0.0199 -0.0243 -0.0157 -0.0087 -0.0160 -0.0174 0.0059 0.0023 0.0037 343. (0.00196) RY*( 2) C 11 s( 2.54%)p31.32( 79.68%)d 6.55( 16.67%) f 0.43( 1.10%) 0.0000 -0.0036 0.1586 0.0075 0.0145 -0.0044 -0.3165 0.0677 0.0088 -0.4762 0.0688 -0.0111 -0.6708 0.1014 -0.0987 -0.0551 0.1018 -0.0543 0.0150 -0.2056 -0.2042 0.0530 -0.1841 -0.1404 -0.0611 0.0451 -0.0383 -0.0528 -0.0065 0.0126 -0.0280 344. (0.00115) RY*( 3) C 11 s( 1.89%)p26.84( 50.80%)d24.75( 46.85%) f 0.24( 0.45%) 0.0000 -0.0044 0.1342 -0.0279 0.0114 0.0076 0.6162 -0.0607 0.0052 -0.3084 0.1269 -0.0153 -0.0842 -0.0776 -0.0103 0.1678 -0.4809 0.2009 0.2904 -0.1892 -0.0168 -0.2164 -0.0372 0.0072 -0.0145 -0.0284 0.0074 0.0097 -0.0290 0.0317 -0.0386 345. (0.00098) RY*( 4) C 11 s( 1.60%)p17.08( 27.30%)d43.34( 69.28%) f 1.14( 1.82%) 0.0000 0.0005 0.1188 0.0431 0.0003 0.0160 -0.4531 0.1159 0.0210 -0.1753 -0.0547 -0.0039 0.0345 -0.1365 -0.0727 0.0709 -0.5209 0.1046 -0.1103 0.0417 0.2649 0.0114 0.5462 -0.1330 0.0458 -0.1023 0.0309 0.0485 0.0363 -0.0253 0.0205 346. (0.00069) RY*( 5) C 11 s( 9.17%)p 1.15( 10.53%)d 8.70( 79.79%) f 0.06( 0.51%) 0.0000 0.0101 0.3014 0.0287 -0.0012 -0.0110 -0.1834 0.0005 -0.0011 -0.0884 -0.0648 0.0086 0.2405 -0.0404 0.4627 -0.4542 -0.0211 -0.0622 0.5220 -0.1990 0.1341 0.1659 -0.1153 0.0484 0.0152 -0.0266 -0.0121 0.0310 0.0507 -0.0145 -0.0154 347. (0.00049) RY*( 6) C 11 s( 10.73%)p 5.49( 58.85%)d 2.80( 30.02%) f 0.04( 0.40%) 0.0000 0.0158 0.2675 0.1878 0.0141 -0.0052 0.1352 0.0630 0.0183 -0.5689 -0.2771 0.0049 0.4009 -0.0690 -0.0493 -0.0226 0.0792 -0.0467 -0.3305 0.2611 -0.2582 0.1523 -0.0755 0.1256 -0.0107 0.0163 -0.0484 -0.0007 0.0324 0.0129 -0.0040 348. (0.00042) RY*( 7) C 11 s( 0.99%)p24.60( 24.28%)d71.40( 70.48%) f 4.30( 4.25%) 0.0000 -0.0054 0.0985 0.0074 -0.0095 -0.0098 0.3413 -0.2351 0.0162 -0.1659 -0.0325 0.0256 -0.1799 -0.0956 -0.0614 -0.2070 0.4649 -0.1334 -0.0214 -0.0816 0.3546 -0.0091 0.5388 -0.0307 -0.0234 -0.0734 -0.1072 -0.0427 0.0394 -0.1073 0.1008 349. (0.00029) RY*( 8) C 11 s( 1.35%)p30.86( 41.55%)d40.60( 54.66%) f 1.82( 2.45%) 0.0000 -0.0108 0.1067 0.0267 0.0353 0.0075 0.0238 0.2777 -0.0196 0.2429 -0.3062 0.0045 -0.0079 -0.4295 -0.3335 0.1208 0.0896 -0.1096 0.3145 -0.2524 -0.4170 0.1541 0.1981 0.0346 0.0192 -0.1159 -0.0287 -0.0299 -0.0868 -0.0378 -0.0017 350. (0.00013) RY*( 9) C 11 s( 2.08%)p26.03( 54.24%)d17.62( 36.71%) f 3.35( 6.97%) 0.0000 0.0014 -0.0784 0.1211 0.0020 0.0199 -0.1483 -0.6475 -0.0132 0.0519 0.2274 -0.0053 0.1502 -0.1536 -0.1409 -0.3091 -0.1469 0.0606 -0.0594 -0.0979 -0.4281 -0.0845 0.1038 -0.1101 -0.1032 0.0662 -0.2135 -0.0785 -0.0296 -0.0177 -0.0418 351. (0.00009) RY*(10) C 11 s( 29.06%)p 0.70( 20.22%)d 1.52( 44.05%) f 0.23( 6.68%) 352. (0.00006) RY*(11) C 11 s( 62.27%)p 0.26( 16.26%)d 0.24( 15.16%) f 0.10( 6.31%) 353. (0.00006) RY*(12) C 11 s( 0.96%)p39.49( 38.10%)d51.44( 49.63%) f11.73( 11.31%) 354. (0.00003) RY*(13) C 11 s( 4.19%)p 7.22( 30.26%)d13.32( 55.85%) f 2.31( 9.69%) 355. (0.00003) RY*(14) C 11 s( 12.90%)p 4.42( 56.97%)d 1.62( 20.93%) f 0.71( 9.20%) 356. (0.00003) RY*(15) C 11 s( 1.90%)p 5.77( 10.96%)d36.26( 68.92%) f 9.58( 18.21%) 357. (0.00000) RY*(16) C 11 s( 98.92%)p 0.00( 0.26%)d 0.01( 0.64%) f 0.00( 0.18%) 358. (0.00001) RY*(17) C 11 s( 0.38%)p39.02( 14.97%)d99.99( 83.32%) f 3.47( 1.33%) 359. (0.00000) RY*(18) C 11 s( 1.60%)p 1.93( 3.08%)d58.81( 93.93%) f 0.87( 1.39%) 360. (0.00001) RY*(19) C 11 s( 0.52%)p15.92( 8.34%)d99.99( 90.77%) f 0.72( 0.38%) 361. (0.00000) RY*(20) C 11 s( 0.53%)p 2.19( 1.16%)d 2.13( 1.13%) f99.99( 97.17%) 362. (0.00000) RY*(21) C 11 s( 0.24%)p 9.92( 2.40%)d10.64( 2.57%) f99.99( 94.79%) 363. (0.00001) RY*(22) C 11 s( 2.86%)p 4.16( 11.91%)d 7.37( 21.09%) f22.40( 64.13%) 364. (0.00001) RY*(23) C 11 s( 0.86%)p 1.70( 1.47%)d 8.97( 7.73%) f99.99( 89.94%) 365. (0.00000) RY*(24) C 11 s( 2.04%)p 0.99( 2.02%)d 3.98( 8.11%) f43.11( 87.83%) 366. (0.00000) RY*(25) C 11 s( 0.42%)p 2.32( 0.97%)d24.93( 10.44%) f99.99( 88.16%) 367. (0.00000) RY*(26) C 11 s( 1.22%)p 1.01( 1.22%)d 1.93( 2.35%) f78.28( 95.21%) 368. (0.00383) RY*( 1) C 12 s( 47.52%)p 0.70( 33.48%)d 0.38( 18.10%) f 0.02( 0.90%) 0.0000 -0.0021 0.6706 0.1596 -0.0052 0.0104 -0.4345 0.0894 0.0352 0.2171 -0.0276 0.0220 0.2647 -0.1354 -0.2480 0.0900 -0.0428 0.0327 0.1714 -0.0534 -0.1663 0.0738 -0.2028 0.0444 0.0394 -0.0557 -0.0012 0.0259 -0.0291 -0.0533 0.0059 369. (0.00193) RY*( 2) C 12 s( 1.93%)p40.95( 78.87%)d 9.55( 18.39%) f 0.42( 0.81%) 0.0000 -0.0020 0.1210 0.0663 0.0147 0.0096 0.1681 -0.0325 0.0015 -0.5409 0.0622 0.0059 0.6778 -0.0590 0.2390 -0.0080 0.1131 0.0113 -0.1263 0.2418 0.0074 0.0616 -0.0640 -0.1773 0.0554 -0.0353 -0.0231 0.0252 -0.0460 -0.0067 -0.0203 370. (0.00116) RY*( 3) C 12 s( 14.92%)p 3.25( 48.41%)d 2.37( 35.40%) f 0.09( 1.27%) 0.0000 0.0028 0.3726 0.1006 -0.0154 -0.0055 0.6566 -0.0616 0.0111 0.1583 -0.1267 0.0027 -0.0722 0.0520 0.0634 -0.0499 0.1389 -0.1386 0.3033 -0.0795 -0.1614 0.3228 0.2789 -0.0508 -0.0203 0.0185 -0.0681 0.0498 0.0247 0.0648 -0.0043 371. (0.00095) RY*( 4) C 12 s( 3.20%)p 6.11( 19.54%)d23.52( 75.17%) f 0.65( 2.09%) 0.0000 0.0020 0.1749 0.0368 0.0045 -0.0060 -0.2176 -0.0360 0.0206 -0.3123 0.0100 0.0071 -0.0279 0.2188 0.0654 -0.0703 -0.4298 0.1672 0.3517 -0.0684 0.2177 -0.1826 0.5597 -0.0860 -0.0652 0.0785 -0.0731 -0.0509 -0.0188 0.0104 -0.0457 372. (0.00066) RY*( 5) C 12 s( 1.57%)p21.94( 34.34%)d39.70( 62.14%) f 1.25( 1.95%) 0.0000 0.0146 0.0556 0.1105 -0.0114 0.0314 0.0141 -0.0783 0.0089 -0.5184 -0.0768 -0.0222 -0.2318 -0.0847 -0.6077 0.1098 0.1634 -0.1587 -0.0712 -0.0675 0.2994 0.2671 0.0064 0.1324 -0.0006 -0.0530 0.0239 0.0199 0.0875 -0.0654 -0.0618 373. (0.00050) RY*( 6) C 12 s( 5.81%)p 8.16( 47.44%)d 7.95( 46.21%) f 0.09( 0.54%) 0.0000 0.0131 0.1924 0.1428 0.0236 -0.0015 -0.2484 -0.1975 -0.0022 -0.3328 -0.2381 0.0013 -0.4046 0.2060 0.4750 -0.1974 0.0768 -0.0643 -0.0795 0.0091 -0.2696 0.1327 -0.2268 0.1984 0.0086 -0.0233 -0.0262 0.0228 -0.0226 -0.0235 0.0501 374. (0.00022) RY*( 7) C 12 s( 4.65%)p 5.96( 27.74%)d14.30( 66.48%) f 0.24( 1.13%) 0.0000 -0.0033 -0.0701 0.2003 -0.0379 0.0167 -0.2615 0.0638 -0.0067 0.1894 -0.3424 -0.0210 0.2104 -0.0822 0.1865 -0.1826 0.5117 -0.2200 -0.0241 -0.1564 0.3784 -0.0891 0.3107 0.1174 -0.0404 0.0048 -0.0430 -0.0005 0.0597 0.0576 0.0305 375. (0.00019) RY*( 8) C 12 s( 4.12%)p 6.50( 26.75%)d16.46( 67.76%) f 0.33( 1.37%) 0.0000 -0.0066 0.2022 -0.0002 0.0150 -0.0054 -0.0179 0.1205 -0.0120 0.2112 -0.0996 -0.0201 -0.0060 0.4444 -0.0736 0.1195 -0.0582 0.1165 -0.5694 0.4304 0.1069 0.2058 0.2609 0.0983 0.0034 0.0547 0.0031 -0.0313 -0.0644 0.0251 -0.0702 376. (0.00009) RY*( 9) C 12 s( 2.92%)p 2.46( 7.16%)d28.88( 84.21%) f 1.96( 5.71%) 377. (0.00010) RY*(10) C 12 s( 0.30%)p99.99( 81.79%)d46.91( 14.24%) f12.07( 3.67%) 0.0000 -0.0117 0.0455 0.0037 0.0285 0.0047 0.0039 -0.8584 -0.0065 0.1841 0.1360 -0.0038 0.1633 -0.0435 -0.1159 -0.2568 -0.1049 -0.0453 -0.1776 -0.0547 0.0481 -0.0229 0.0591 0.0955 -0.0411 0.0953 0.1151 -0.0300 -0.0439 -0.0989 -0.0070 378. (0.00008) RY*(11) C 12 s( 4.86%)p 5.32( 25.82%)d12.09( 58.73%) f 2.18( 10.59%) 379. (0.00005) RY*(12) C 12 s( 59.22%)p 0.15( 8.72%)d 0.30( 17.95%) f 0.24( 14.11%) 380. (0.00004) RY*(13) C 12 s( 10.97%)p 4.06( 44.58%)d 3.68( 40.37%) f 0.37( 4.08%) 381. (0.00003) RY*(14) C 12 s( 22.83%)p 0.22( 5.05%)d 2.49( 56.90%) f 0.67( 15.23%) 382. (0.00002) RY*(15) C 12 s( 4.77%)p13.01( 62.06%)d 5.72( 27.29%) f 1.23( 5.88%) 383. (0.00000) RY*(16) C 12 s( 0.60%)p 2.41( 1.45%)d99.99( 97.64%) f 0.50( 0.30%) 384. (0.00001) RY*(17) C 12 s( 1.31%)p12.49( 16.35%)d62.65( 82.00%) f 0.26( 0.35%) 385. (0.00000) RY*(18) C 12 s( 99.12%)p 0.00( 0.40%)d 0.00( 0.44%) f 0.00( 0.05%) 386. (0.00001) RY*(19) C 12 s( 2.80%)p 2.89( 8.09%)d31.82( 88.97%) f 0.05( 0.15%) 387. (0.00000) RY*(20) C 12 s( 0.22%)p 4.33( 0.96%)d 8.70( 1.92%) f99.99( 96.90%) 388. (0.00000) RY*(21) C 12 s( 0.94%)p 4.88( 4.56%)d 9.58( 8.97%) f91.37( 85.53%) 389. (0.00000) RY*(22) C 12 s( 0.48%)p22.41( 10.71%)d 9.08( 4.34%) f99.99( 84.47%) 390. (0.00000) RY*(23) C 12 s( 0.84%)p 0.82( 0.69%)d 1.79( 1.51%) f99.99( 96.95%) 391. (0.00000) RY*(24) C 12 s( 2.70%)p 0.93( 2.50%)d 2.47( 6.69%) f32.57( 88.10%) 392. (0.00001) RY*(25) C 12 s( 1.38%)p 2.04( 2.81%)d10.92( 15.01%) f58.76( 80.80%) 393. (0.00000) RY*(26) C 12 s( 0.05%)p 7.05( 0.37%)d48.91( 2.53%) f99.99( 97.05%) 394. (0.00708) RY*( 1) C 13 s( 0.56%)p99.99( 93.95%)d 9.49( 5.30%) f 0.34( 0.19%) 0.0000 0.0321 0.0649 -0.0182 -0.0013 -0.0187 0.6370 0.0339 0.0201 -0.6798 0.0051 -0.0088 0.2593 0.0487 -0.0056 0.0798 -0.0163 -0.0574 0.0095 0.0831 0.0017 0.0014 -0.1240 0.1436 -0.0159 -0.0222 0.0287 -0.0012 -0.0018 -0.0131 -0.0133 395. (0.00369) RY*( 2) C 13 s( 62.22%)p 0.39( 24.08%)d 0.21( 13.06%) f 0.01( 0.64%) 0.0000 -0.0029 0.7669 0.1847 0.0018 0.0296 -0.2071 -0.0616 -0.0334 -0.2293 0.0030 -0.0017 -0.3704 -0.0485 -0.2473 0.0558 0.0941 -0.0551 -0.0941 0.0575 0.1364 -0.0485 -0.1410 0.0375 0.0201 0.0291 -0.0371 0.0052 0.0359 0.0350 0.0349 396. (0.00168) RY*( 3) C 13 s( 21.21%)p 2.72( 57.76%)d 0.95( 20.09%) f 0.04( 0.95%) 0.0000 -0.0041 0.4568 0.0569 0.0118 0.0109 0.2402 0.0433 -0.0067 0.4797 0.0903 0.0363 0.5274 0.0100 -0.2534 0.0802 -0.1767 0.1201 0.1472 -0.0749 -0.2235 0.0736 -0.0067 0.0438 0.0320 0.0095 0.0393 -0.0131 0.0816 0.0025 -0.0017 397. (0.00152) RY*( 4) C 13 s( 3.26%)p26.14( 85.11%)d 3.41( 11.11%) f 0.16( 0.53%) 0.0000 0.0027 0.0038 0.1804 0.0002 0.0040 0.5730 0.1179 0.0045 0.2826 0.0738 -0.0217 -0.6485 0.0508 0.1260 -0.0571 -0.1888 0.0598 -0.0310 0.0355 -0.2232 0.0075 0.0089 -0.0231 0.0152 0.0613 0.0041 -0.0097 -0.0275 -0.0142 -0.0143 398. (0.00124) RY*( 5) C 13 s( 20.97%)p 0.37( 7.83%)d 3.35( 70.32%) f 0.04( 0.87%) 0.0000 0.0298 0.2530 0.3806 -0.0008 -0.0061 -0.0981 0.0191 0.0088 -0.1636 -0.0004 -0.0057 0.1573 -0.1292 0.6437 -0.2003 0.0428 0.0078 0.1176 -0.0319 -0.2324 0.0407 0.3966 -0.1379 0.0421 0.0210 -0.0494 0.0189 0.0391 0.0456 -0.0097 399. (0.00085) RY*( 6) C 13 s( 1.56%)p13.38( 20.82%)d48.94( 76.16%) f 0.94( 1.46%) 0.0000 -0.0002 -0.0716 0.1007 0.0170 -0.0155 -0.1379 -0.0544 0.0181 -0.2205 0.1452 -0.0030 -0.1513 0.3051 -0.1627 0.0289 -0.3575 0.2496 0.6580 -0.2433 0.1238 -0.0029 0.1772 0.0727 0.0964 0.0026 0.0157 -0.0089 0.0309 -0.0622 -0.0115 400. (0.00054) RY*( 7) C 13 s( 20.59%)p 0.67( 13.89%)d 3.10( 63.72%) f 0.09( 1.80%) 0.0000 -0.0013 -0.1400 0.4310 -0.0226 0.0033 -0.2398 0.0821 -0.0045 -0.0478 0.0646 0.0066 0.0692 0.2516 0.1378 0.0904 0.0152 0.2457 -0.1291 -0.0068 -0.3263 0.0565 -0.5955 0.2615 0.0604 -0.0418 0.0526 -0.0047 -0.0661 -0.0207 -0.0711 401. (0.00048) RY*( 8) C 13 s( 7.23%)p 1.13( 8.20%)d11.50( 83.18%) f 0.19( 1.38%) 0.0000 0.0169 -0.0238 0.2668 -0.0177 -0.0012 0.0582 0.0696 0.0170 0.1283 -0.0257 0.0167 0.1332 -0.1959 0.1938 -0.0160 -0.3306 0.2105 0.0230 0.3444 0.6098 -0.2944 -0.2195 -0.1206 -0.0316 0.0172 -0.0142 -0.0329 0.0362 0.0101 0.0992 402. (0.00037) RY*( 9) C 13 s( 6.19%)p 0.81( 5.00%)d14.13( 87.51%) f 0.21( 1.29%) 0.0000 0.0068 -0.0232 0.2472 -0.0150 -0.0047 0.0486 0.1295 0.0009 0.0960 0.1252 0.0033 0.0520 0.0573 0.0879 -0.0738 -0.1269 -0.5998 -0.0913 -0.5388 0.3450 0.1923 -0.1154 0.1348 0.0020 0.0150 0.0507 0.0377 -0.0053 0.0078 0.0928 403. (0.00032) RY*(10) C 13 s( 19.73%)p 0.50( 9.82%)d 3.40( 67.11%) f 0.17( 3.34%) 0.0000 -0.0135 -0.1305 0.4237 -0.0227 0.0068 0.1816 0.0220 0.0080 0.1148 0.0571 -0.0206 0.0467 0.2134 -0.1897 0.1641 0.6673 0.1425 0.0213 -0.0200 0.2446 -0.1074 0.2649 -0.0160 0.1088 0.0554 0.0385 -0.0786 -0.0214 0.0797 0.0636 404. (0.00023) RY*(11) C 13 s( 17.84%)p 1.57( 27.95%)d 2.92( 52.07%) f 0.12( 2.14%) 0.0000 -0.0224 -0.2224 0.3580 0.0169 -0.0140 -0.1237 0.4270 0.0071 -0.1493 0.0432 0.0177 0.0261 -0.2377 -0.4545 -0.0204 -0.1612 -0.2552 0.0298 0.2824 -0.2188 0.1348 0.1115 -0.2519 -0.0260 0.0643 -0.0595 -0.0104 0.1071 0.0277 -0.0268 405. (0.00013) RY*(12) C 13 s( 0.41%)p62.28( 25.23%)d99.99( 65.94%) f20.81( 8.43%) 0.0000 0.0052 0.0599 -0.0098 -0.0184 0.0055 0.0115 -0.0608 0.0076 0.1147 -0.2859 0.0246 0.0165 0.3907 0.1140 0.0457 0.1372 -0.4494 0.4515 0.2557 -0.1096 -0.1563 -0.2530 -0.2321 -0.2195 0.0756 -0.1237 -0.0159 -0.0825 0.0203 0.0871 406. (0.00009) RY*(13) C 13 s( 1.85%)p21.25( 39.25%)d22.42( 41.41%) f 9.47( 17.49%) 407. (0.00009) RY*(14) C 13 s( 9.50%)p 5.89( 55.92%)d 2.58( 24.52%) f 1.06( 10.06%) 408. (0.00007) RY*(15) C 13 s( 1.68%)p29.68( 49.74%)d20.12( 33.71%) f 8.88( 14.88%) 409. (0.00004) RY*(16) C 13 s( 0.58%)p49.66( 28.91%)d99.99( 61.14%) f16.10( 9.37%) 410. (0.00001) RY*(17) C 13 s( 1.26%)p15.24( 19.24%)d58.97( 74.42%) f 4.03( 5.08%) 411. (0.00002) RY*(18) C 13 s( 0.28%)p12.66( 3.53%)d99.99( 88.58%) f27.26( 7.61%) 412. (0.00001) RY*(19) C 13 s( 1.46%)p 0.89( 1.29%)d 2.73( 3.98%) f64.05( 93.27%) 413. (0.00001) RY*(20) C 13 s( 2.24%)p 4.31( 9.65%)d 6.40( 14.34%) f32.93( 73.78%) 414. (0.00001) RY*(21) C 13 s( 0.48%)p 4.97( 2.39%)d17.04( 8.19%) f99.99( 88.94%) 415. (0.00001) RY*(22) C 13 s( 0.16%)p12.81( 2.07%)d63.89( 10.31%) f99.99( 87.47%) 416. (0.00000) RY*(23) C 13 s( 0.07%)p11.11( 0.73%)d99.99( 13.87%) f99.99( 85.33%) 417. (0.00001) RY*(24) C 13 s( 0.82%)p 6.82( 5.56%)d 6.92( 5.64%) f99.99( 87.98%) 418. (0.00000) RY*(25) C 13 s( 97.34%)p 0.01( 0.97%)d 0.00( 0.34%) f 0.01( 1.34%) 419. (0.00001) RY*(26) C 13 s( 0.62%)p 2.55( 1.58%)d 5.59( 3.47%) f99.99( 94.32%) 420. (0.00688) RY*( 1) C 14 s( 1.71%)p50.27( 85.89%)d 7.23( 12.35%) f 0.03( 0.05%) 0.0000 0.0019 0.1251 0.0379 0.0023 0.0056 0.2100 0.0075 -0.0055 -0.1859 -0.0064 0.0233 0.8821 0.0384 -0.0364 0.1301 -0.0911 0.1042 0.0945 -0.0843 -0.0214 0.0291 -0.0879 0.2470 0.0099 -0.0024 -0.0012 -0.0026 0.0132 0.0118 0.0068 421. (0.00195) RY*( 2) C 14 s( 1.12%)p74.10( 82.97%)d13.90( 15.56%) f 0.31( 0.35%) 0.0000 0.0043 0.0945 -0.0474 -0.0002 -0.0146 0.6720 0.1155 0.0197 -0.4779 -0.1905 0.0041 -0.3028 -0.0886 0.1497 -0.0250 -0.1471 0.0736 0.2836 -0.1229 -0.0117 -0.0113 0.0792 -0.0593 -0.0277 0.0062 -0.0062 -0.0021 0.0420 0.0191 0.0230 422. (0.00137) RY*( 3) C 14 s( 1.80%)p44.54( 80.38%)d 9.52( 17.19%) f 0.34( 0.62%) 0.0000 0.0007 0.1306 -0.0311 0.0041 -0.0039 -0.5697 0.1270 -0.0024 -0.6797 0.0307 -0.0007 -0.0045 0.0108 0.0878 -0.0735 -0.2717 0.0341 -0.1262 -0.0044 -0.0177 0.2106 0.1318 -0.0760 0.0253 -0.0225 -0.0264 -0.0414 0.0180 0.0321 -0.0363 423. (0.00100) RY*( 4) C 14 s( 35.33%)p 0.44( 15.45%)d 1.35( 47.75%) f 0.04( 1.48%) 0.0000 0.0017 0.5926 -0.0449 0.0076 0.0125 -0.0068 -0.0976 -0.0075 0.2695 0.0992 -0.0033 0.1047 0.2263 0.3478 -0.1600 0.0142 0.0393 0.1257 -0.0943 0.0722 0.0058 0.4703 -0.2795 0.0835 -0.0086 0.0500 0.0095 0.0300 0.0376 0.0531 424. (0.00081) RY*( 5) C 14 s( 8.79%)p 1.76( 15.51%)d 8.44( 74.17%) f 0.18( 1.54%) 0.0000 -0.0160 0.2956 -0.0088 0.0126 -0.0187 0.2156 -0.1067 0.0183 -0.2953 0.0891 0.0017 0.0017 0.0367 -0.2089 0.1234 0.4485 -0.3489 -0.4206 0.3859 -0.0109 -0.0838 0.1633 0.0186 0.0419 0.0820 -0.0743 0.0014 -0.0296 -0.0144 -0.0180 425. (0.00033) RY*( 6) C 14 s( 0.40%)p 4.92( 1.95%)d99.99( 97.00%) f 1.65( 0.65%) 0.0000 0.0018 0.0375 0.0498 -0.0082 -0.0046 -0.0479 -0.0619 -0.0011 -0.0633 0.0222 0.0010 -0.0281 0.0897 0.0789 0.0983 -0.1993 0.3075 -0.2109 0.0421 -0.3600 -0.8019 0.0003 -0.0317 0.0045 -0.0554 0.0063 0.0357 0.0023 0.0438 -0.0144 426. (0.00016) RY*( 7) C 14 s( 15.03%)p 1.98( 29.84%)d 3.11( 46.73%) f 0.56( 8.40%) 0.0000 0.0039 0.3860 0.0236 -0.0277 -0.0155 0.0495 -0.2759 0.0201 -0.0746 0.1979 -0.0127 -0.2033 0.3646 -0.1873 -0.0513 -0.0256 0.1540 -0.0739 -0.1936 0.0944 0.1095 -0.5809 0.0626 0.0355 -0.1610 0.2116 -0.0768 0.0343 -0.0596 -0.0375 427. (0.00014) RY*( 8) C 14 s( 24.18%)p 1.37( 33.08%)d 1.73( 41.74%) f 0.04( 0.99%) 0.0000 -0.0066 0.4857 0.0754 0.0134 0.0050 -0.1077 0.4108 -0.0073 0.1883 -0.2622 -0.0227 -0.0654 -0.2035 -0.5484 0.1396 -0.1952 -0.0494 0.1877 0.0669 -0.1106 -0.0422 -0.0323 -0.0442 -0.0299 0.0237 -0.0184 -0.0261 -0.0592 0.0508 -0.0366 428. (0.00010) RY*( 9) C 14 s( 1.13%)p47.34( 53.29%)d37.20( 41.87%) f 3.30( 3.72%) 0.0000 -0.0036 -0.0286 0.1021 -0.0020 0.0040 -0.0212 -0.6386 0.0015 -0.0438 0.1599 -0.0022 -0.0802 -0.3011 -0.3464 0.2207 -0.2163 0.1489 0.1365 -0.0284 0.1432 0.0342 0.3611 0.0974 -0.0277 0.0172 0.0665 -0.0351 0.0034 0.1372 0.1078 429. (0.00006) RY*(10) C 14 s( 29.59%)p 0.24( 7.05%)d 2.04( 60.43%) f 0.10( 2.93%) 430. (0.00005) RY*(11) C 14 s( 0.53%)p99.99( 59.09%)d20.29( 10.82%) f55.42( 29.56%) 431. (0.00006) RY*(12) C 14 s( 25.53%)p 0.36( 9.13%)d 2.37( 60.56%) f 0.19( 4.78%) 432. (0.00003) RY*(13) C 14 s( 8.99%)p 2.69( 24.18%)d 6.83( 61.37%) f 0.61( 5.46%) 433. (0.00003) RY*(14) C 14 s( 13.24%)p 3.43( 45.48%)d 1.95( 25.84%) f 1.17( 15.44%) 434. (0.00001) RY*(15) C 14 s( 1.06%)p13.00( 13.79%)d69.38( 73.58%) f10.91( 11.57%) 435. (0.00002) RY*(16) C 14 s( 1.64%)p 5.57( 9.13%)d39.96( 65.51%) f14.47( 23.72%) 436. (0.00000) RY*(17) C 14 s( 0.63%)p 2.09( 1.32%)d99.99( 97.86%) f 0.29( 0.18%) 437. (0.00000) RY*(18) C 14 s( 96.75%)p 0.01( 0.54%)d 0.02( 2.35%) f 0.00( 0.36%) 438. (0.00000) RY*(19) C 14 s( 10.30%)p 0.40( 4.11%)d 7.89( 81.25%) f 0.42( 4.33%) 439. (0.00000) RY*(20) C 14 s( 6.59%)p 0.77( 5.05%)d 2.39( 15.78%) f11.01( 72.58%) 440. (0.00001) RY*(21) C 14 s( 0.54%)p 8.83( 4.79%)d14.80( 8.03%) f99.99( 86.63%) 441. (0.00001) RY*(22) C 14 s( 4.16%)p 2.67( 11.09%)d 1.63( 6.77%) f18.77( 77.99%) 442. (0.00000) RY*(23) C 14 s( 0.82%)p 1.35( 1.10%)d 5.33( 4.35%) f99.99( 93.73%) 443. (0.00000) RY*(24) C 14 s( 7.99%)p 0.48( 3.85%)d 1.13( 9.06%) f 9.90( 79.10%) 444. (0.00000) RY*(25) C 14 s( 1.99%)p 0.48( 0.95%)d 8.08( 16.08%) f40.69( 80.98%) 445. (0.00000) RY*(26) C 14 s( 0.22%)p 5.67( 1.25%)d26.05( 5.73%) f99.99( 92.80%) 446. (0.00729) RY*( 1) C 15 s( 3.24%)p26.36( 85.46%)d 3.44( 11.15%) f 0.05( 0.15%) 0.0000 0.0035 0.1791 0.0164 -0.0080 0.0109 0.4233 -0.0332 -0.0166 -0.5936 0.0129 -0.0075 -0.5659 -0.0339 0.0436 -0.0105 0.0988 -0.1814 -0.0977 0.2065 0.0139 -0.0190 0.1174 -0.0166 -0.0238 0.0060 -0.0180 0.0044 0.0163 0.0107 0.0129 447. (0.00217) RY*( 2) C 15 s( 12.65%)p 5.28( 66.75%)d 1.58( 20.00%) f 0.05( 0.60%) 0.0000 0.0003 0.3463 -0.0804 0.0124 -0.0125 0.4330 0.0671 0.0055 -0.2189 -0.0629 -0.0149 0.6366 0.1340 0.2737 -0.0493 -0.1499 0.0472 0.1562 -0.0493 0.0098 0.0271 0.2419 -0.1085 0.0291 0.0309 -0.0207 -0.0088 -0.0099 0.0489 0.0341 448. (0.00166) RY*( 3) C 15 s( 35.26%)p 1.10( 38.93%)d 0.71( 25.02%) f 0.02( 0.79%) 0.0000 -0.0016 0.5724 -0.1578 0.0091 -0.0056 -0.5466 -0.0058 -0.0160 -0.2211 0.0547 0.0095 -0.1716 -0.0937 0.0182 0.0355 -0.2280 0.1533 0.3728 -0.0417 -0.1283 0.1213 -0.0354 -0.0039 0.0111 0.0516 -0.0376 0.0318 0.0367 0.0305 0.0213 449. (0.00131) RY*( 4) C 15 s( 11.95%)p 4.75( 56.76%)d 2.57( 30.73%) f 0.05( 0.55%) 0.0000 -0.0049 0.3323 0.0950 -0.0091 0.0094 0.4778 -0.1442 0.0079 0.4868 0.0355 -0.0004 -0.2309 -0.1639 -0.1986 0.0988 -0.3177 -0.0113 0.2156 -0.1866 0.1080 -0.1259 -0.1643 0.1457 0.0196 -0.0048 -0.0339 -0.0410 0.0456 -0.0130 0.0003 450. (0.00106) RY*( 5) C 15 s( 0.05%)p99.99( 30.52%)d99.99( 66.81%) f51.11( 2.62%) 0.0000 0.0161 0.0147 0.0048 0.0035 0.0146 -0.0847 0.0625 -0.0135 0.3931 -0.0913 0.0199 -0.3444 0.1089 0.5540 -0.2519 -0.0549 0.0077 0.0188 0.0115 0.1861 -0.0175 0.3830 -0.3355 -0.0705 0.0411 -0.0753 -0.0322 -0.0343 0.0900 0.0595 451. (0.00054) RY*( 6) C 15 s( 45.68%)p 0.28( 12.57%)d 0.89( 40.86%) f 0.02( 0.90%) 0.0000 0.0034 -0.1670 0.6547 -0.0170 0.0050 -0.0346 0.1149 0.0103 -0.1532 0.1586 -0.0034 0.0349 -0.2476 0.2915 -0.0712 -0.0129 -0.1794 0.3118 -0.2404 -0.2820 -0.2051 -0.0978 -0.0075 -0.0553 -0.0358 -0.0119 0.0402 0.0365 0.0371 0.0144 452. (0.00036) RY*( 7) C 15 s( 7.54%)p 2.56( 19.31%)d 9.63( 72.59%) f 0.07( 0.56%) 0.0000 0.0025 -0.1847 0.2030 -0.0076 -0.0068 0.0852 0.0587 -0.0058 -0.0489 0.3262 -0.0047 0.0378 -0.2685 0.0944 0.0095 -0.2347 0.3953 0.0665 0.4186 0.3458 0.4403 -0.1079 -0.0288 -0.0061 -0.0256 0.0086 -0.0149 0.0576 0.0047 0.0363 453. (0.00034) RY*( 8) C 15 s( 26.09%)p 0.78( 20.33%)d 1.98( 51.71%) f 0.07( 1.88%) 0.0000 0.0036 0.4715 0.1951 -0.0206 -0.0137 0.0583 0.3764 0.0159 0.2276 0.0742 0.0094 0.0180 0.0067 0.1163 -0.1372 0.3724 0.0798 -0.3709 0.1225 -0.2271 0.1835 -0.3187 0.0196 -0.0154 0.0747 0.0035 0.0735 -0.0602 -0.0424 -0.0460 454. (0.00019) RY*( 9) C 15 s( 16.28%)p 1.58( 25.68%)d 3.37( 54.84%) f 0.20( 3.20%) 0.0000 0.0058 0.2756 0.2924 -0.0360 -0.0098 -0.2328 -0.4007 0.0131 -0.1100 0.0207 0.0053 0.1646 -0.0464 0.0701 0.0347 -0.0255 -0.0827 -0.3723 0.0282 0.5062 -0.3432 -0.1346 -0.0570 0.0020 0.0001 -0.0288 0.0727 -0.1076 0.0621 0.1019 455. (0.00015) RY*(10) C 15 s( 4.77%)p12.67( 60.41%)d 5.50( 26.23%) f 1.80( 8.59%) 0.0000 0.0090 -0.0556 0.1955 0.0791 0.0002 -0.0312 0.3318 -0.0022 -0.0936 -0.0787 0.0045 -0.1390 0.6773 0.1105 0.1799 -0.1857 0.0725 0.1008 -0.0385 0.2444 -0.0680 -0.2133 0.2376 0.2790 0.0308 0.0424 0.0363 0.0004 -0.0593 -0.0224 456. (0.00012) RY*(11) C 15 s( 23.62%)p 0.32( 7.58%)d 2.51( 59.37%) f 0.40( 9.43%) 0.0000 -0.0188 0.1462 0.4630 -0.0098 -0.0037 -0.0583 0.1332 0.0084 0.0058 -0.2167 0.0060 -0.0015 0.0867 -0.5199 -0.0438 0.1119 0.1752 0.0533 -0.0256 0.1088 0.0779 0.4695 -0.1909 -0.0872 -0.1274 0.1885 0.0511 0.1450 -0.1011 -0.0318 457. (0.00008) RY*(12) C 15 s( 3.40%)p14.25( 48.44%)d13.11( 44.57%) f 1.06( 3.59%) 458. (0.00007) RY*(13) C 15 s( 1.37%)p 4.33( 5.95%)d57.75( 79.34%) f 9.71( 13.34%) 459. (0.00004) RY*(14) C 15 s( 1.46%)p16.45( 24.02%)d46.78( 68.29%) f 4.27( 6.23%) 460. (0.00004) RY*(15) C 15 s( 4.87%)p 2.97( 14.47%)d 5.89( 28.64%) f10.69( 52.03%) 461. (0.00002) RY*(16) C 15 s( 0.41%)p39.53( 16.23%)d99.99( 66.82%) f40.30( 16.54%) 462. (0.00000) RY*(17) C 15 s( 0.14%)p 8.37( 1.16%)d99.99( 97.50%) f 8.68( 1.20%) 463. (0.00001) RY*(18) C 15 s( 0.04%)p99.99( 10.60%)d99.99( 87.39%) f48.09( 1.97%) 464. (0.00000) RY*(19) C 15 s( 98.38%)p 0.01( 0.95%)d 0.01( 0.52%) f 0.00( 0.15%) 465. (0.00001) RY*(20) C 15 s( 1.17%)p 4.35( 5.11%)d14.49( 17.00%) f65.38( 76.71%) 466. (0.00001) RY*(21) C 15 s( 0.52%)p23.42( 12.12%)d34.79( 18.00%) f99.99( 69.36%) 467. (0.00001) RY*(22) C 15 s( 0.12%)p48.43( 5.88%)d99.87( 12.13%) f99.99( 81.87%) 468. (0.00000) RY*(23) C 15 s( 0.43%)p14.52( 6.25%)d14.28( 6.15%) f99.99( 87.17%) 469. (0.00001) RY*(24) C 15 s( 0.07%)p99.99( 18.48%)d83.22( 6.07%) f99.99( 75.38%) 470. (0.00000) RY*(25) C 15 s( 0.09%)p53.63( 5.06%)d54.88( 5.18%) f99.99( 89.67%) 471. (0.00000) RY*(26) C 15 s( 0.43%)p 2.94( 1.26%)d 6.59( 2.83%) f99.99( 95.48%) 472. (0.00532) RY*( 1) C 16 s( 2.32%)p35.44( 82.25%)d 6.64( 15.40%) f 0.01( 0.03%) 0.0000 0.0064 0.1506 0.0211 0.0059 -0.0107 -0.4217 -0.0369 0.0138 0.5155 0.0315 0.0164 0.6101 0.0615 0.0549 -0.0380 0.0981 -0.2245 -0.1295 0.2620 0.0257 -0.0369 -0.0439 0.0135 -0.0042 -0.0007 -0.0008 0.0025 0.0076 -0.0120 -0.0093 473. (0.00199) RY*( 2) C 16 s( 0.48%)p99.99( 82.40%)d34.66( 16.57%) f 1.14( 0.55%) 0.0000 0.0010 0.0625 -0.0297 0.0009 -0.0153 0.4494 0.1356 0.0135 -0.3787 -0.1283 -0.0212 0.6278 0.2210 -0.1379 0.1219 -0.0541 0.0316 0.0164 0.0052 -0.0284 0.0214 -0.2859 0.2112 -0.0489 0.0220 -0.0386 -0.0017 -0.0314 0.0109 0.0006 474. (0.00132) RY*( 3) C 16 s( 0.17%)p99.99( 84.18%)d87.82( 15.05%) f 3.50( 0.60%) 0.0000 0.0004 0.0412 -0.0035 0.0011 -0.0131 -0.6434 0.1307 -0.0113 -0.6226 0.1267 0.0004 0.0804 -0.0161 -0.0389 0.0160 -0.1937 0.0853 -0.1314 0.0429 0.2824 -0.0683 0.0199 -0.0056 -0.0114 0.0010 0.0226 0.0711 -0.0099 0.0122 -0.0076 475. (0.00099) RY*( 4) C 16 s( 11.51%)p 1.39( 16.01%)d 5.94( 68.32%) f 0.36( 4.15%) 0.0000 -0.0024 0.3391 0.0012 0.0093 0.0187 -0.1892 -0.0814 -0.0185 0.1919 0.0426 0.0250 -0.2649 -0.0870 -0.4084 0.2777 -0.1000 0.1041 0.0930 -0.0477 -0.0349 0.0490 -0.5060 0.3845 -0.1368 0.0376 -0.0805 -0.0038 0.0042 0.0951 0.0761 476. (0.00073) RY*( 5) C 16 s( 57.73%)p 0.05( 2.66%)d 0.66( 37.86%) f 0.03( 1.76%) 0.0000 -0.0099 0.7509 -0.1146 0.0155 -0.0033 0.0590 -0.0746 0.0046 0.0051 0.0430 -0.0156 0.1236 0.0101 -0.0359 -0.0643 -0.1932 0.1622 0.2837 -0.2222 -0.0278 0.0105 0.3155 -0.2815 0.0531 -0.0672 0.0881 -0.0168 -0.0237 -0.0289 -0.0277 477. (0.00031) RY*( 6) C 16 s( 0.16%)p 5.53( 0.89%)d99.99( 98.34%) f 3.85( 0.62%) 0.0000 -0.0003 0.0143 0.0364 0.0082 0.0058 0.0221 0.0365 0.0049 0.0314 0.0564 -0.0005 -0.0141 0.0510 -0.0164 0.0298 -0.2772 -0.4310 -0.2536 -0.4643 -0.1868 -0.6211 0.0643 0.1227 -0.0226 0.0571 0.0223 0.0162 -0.0054 0.0104 0.0386 478. (0.00021) RY*( 7) C 16 s( 24.20%)p 0.99( 24.00%)d 1.94( 47.04%) f 0.20( 4.75%) 0.0000 0.0083 0.4830 0.0289 -0.0884 0.0132 0.1087 0.1104 -0.0147 -0.1287 -0.0210 -0.0062 -0.2904 0.3380 0.2179 -0.1027 0.3560 -0.1368 -0.4564 0.1937 0.0501 -0.0081 -0.1266 0.0509 0.1179 0.0364 -0.0373 0.0299 0.1614 -0.0611 -0.0153 479. (0.00014) RY*( 8) C 16 s( 4.15%)p18.52( 76.78%)d 2.00( 8.28%) f 2.60( 10.79%) 0.0000 0.0025 0.1359 0.1464 -0.0393 -0.0069 0.2002 -0.3538 0.0039 -0.1827 0.3997 -0.0186 0.1369 -0.6246 0.0474 -0.0806 0.1427 -0.0857 -0.1948 0.0850 -0.0221 -0.0021 -0.0098 -0.0250 -0.1144 0.1739 -0.2178 0.0344 -0.0054 0.0879 0.0908 480. (0.00009) RY*( 9) C 16 s( 0.50%)p32.38( 16.09%)d99.99( 79.67%) f 7.54( 3.74%) 481. (0.00005) RY*(10) C 16 s( 27.03%)p 1.35( 36.37%)d 1.00( 26.99%) f 0.36( 9.62%) 482. (0.00003) RY*(11) C 16 s( 9.22%)p 1.32( 12.13%)d 2.29( 21.10%) f 6.24( 57.56%) 483. (0.00003) RY*(12) C 16 s( 2.69%)p 2.00( 5.38%)d33.09( 89.16%) f 1.03( 2.77%) 484. (0.00001) RY*(13) C 16 s( 0.34%)p22.76( 7.75%)d99.99( 86.79%) f15.04( 5.12%) 485. (0.00001) RY*(14) C 16 s( 37.23%)p 0.73( 27.12%)d 0.79( 29.23%) f 0.17( 6.42%) 486. (0.00000) RY*(15) C 16 s( 10.00%)p 0.29( 2.93%)d 8.66( 86.59%) f 0.05( 0.48%) 487. (0.00001) RY*(16) C 16 s( 4.26%)p 4.58( 19.49%)d17.81( 75.82%) f 0.10( 0.43%) 488. (0.00000) RY*(17) C 16 s( 0.37%)p19.08( 7.01%)d99.99( 91.89%) f 1.99( 0.73%) 489. (0.00000) RY*(18) C 16 s( 98.20%)p 0.00( 0.29%)d 0.01( 1.43%) f 0.00( 0.07%) 490. (0.00001) RY*(19) C 16 s( 2.28%)p37.80( 86.24%)d 3.32( 7.57%) f 1.71( 3.91%) 491. (0.00000) RY*(20) C 16 s( 1.98%)p 1.40( 2.78%)d11.44( 22.69%) f36.56( 72.55%) 492. (0.00000) RY*(21) C 16 s( 0.11%)p13.94( 1.54%)d99.99( 28.46%) f99.99( 69.89%) 493. (0.00001) RY*(22) C 16 s( 0.07%)p22.21( 1.64%)d99.99( 35.16%) f99.99( 63.12%) 494. (0.00000) RY*(23) C 16 s( 0.00%)p 1.00( 0.75%)d 0.37( 0.28%) f99.99( 98.96%) 495. (0.00000) RY*(24) C 16 s( 1.15%)p 2.23( 2.56%)d 5.32( 6.12%) f78.46( 90.17%) 496. (0.00000) RY*(25) C 16 s( 3.57%)p 0.07( 0.26%)d 0.63( 2.26%) f26.30( 93.90%) 497. (0.00000) RY*(26) C 16 s( 0.33%)p 2.53( 0.83%)d 4.82( 1.59%) f99.99( 97.25%) 498. (0.00565) RY*( 1) C 17 s( 1.98%)p42.45( 84.25%)d 6.89( 13.68%) f 0.04( 0.09%) 0.0000 0.0054 0.1379 0.0279 0.0039 -0.0027 -0.1693 0.0193 0.0009 0.0479 -0.0352 -0.0245 -0.8989 -0.0370 -0.0576 0.1376 0.0334 0.0630 -0.0516 -0.0310 0.0054 0.0193 -0.1498 0.2880 0.0150 -0.0126 0.0199 -0.0047 0.0032 0.0058 0.0055 499. (0.00188) RY*( 2) C 17 s( 0.70%)p99.99( 93.94%)d 7.42( 5.20%) f 0.22( 0.15%) 0.0000 -0.0030 -0.0424 0.0721 -0.0020 0.0229 -0.5925 -0.1939 -0.0238 0.7027 0.1962 -0.0112 0.1095 0.0726 -0.0009 -0.0128 -0.1062 0.0969 0.1286 -0.1057 0.0017 -0.0105 0.0517 -0.0264 -0.0086 0.0119 -0.0200 -0.0040 0.0026 0.0192 0.0225 500. (0.00133) RY*( 3) C 17 s( 0.02%)p99.99( 83.89%)d99.99( 15.47%) f30.41( 0.62%) 0.0000 -0.0012 0.0032 0.0138 -0.0018 0.0074 0.6811 -0.0432 0.0067 0.6003 -0.0800 -0.0008 -0.0778 0.0157 -0.0598 0.0419 -0.2379 0.1048 -0.2371 0.0974 -0.1227 -0.0137 0.0282 0.0082 -0.0006 0.0356 0.0267 0.0143 -0.0004 -0.0368 0.0521 501. (0.00106) RY*( 4) C 17 s( 52.32%)p 0.12( 6.07%)d 0.77( 40.40%) f 0.02( 1.21%) 0.0000 -0.0014 0.7231 -0.0100 0.0129 0.0138 -0.0426 -0.1387 -0.0113 0.1005 0.1234 0.0013 0.0458 -0.1089 0.0446 -0.0479 0.3452 -0.2565 -0.3348 0.2052 0.1073 -0.0025 0.1647 -0.1482 -0.0107 -0.0531 0.0685 -0.0266 -0.0225 0.0456 0.0349 502. (0.00060) RY*( 5) C 17 s( 5.99%)p 1.79( 10.71%)d13.54( 81.06%) f 0.38( 2.25%) 0.0000 -0.0109 0.2416 0.0033 0.0371 -0.0202 0.1319 -0.0462 0.0205 -0.1157 0.1175 0.0027 -0.2437 0.0093 0.1084 -0.1502 -0.1638 0.2826 0.3174 -0.3589 -0.0963 -0.0568 0.5091 -0.4103 -0.1366 0.0088 -0.0510 0.0148 -0.0145 -0.0029 -0.0271 503. (0.00030) RY*( 6) C 17 s( 1.70%)p 3.72( 6.32%)d53.71( 91.09%) f 0.53( 0.90%) 0.0000 0.0062 -0.0053 0.1293 -0.0137 -0.0089 -0.0015 0.0281 -0.0032 -0.0283 0.2067 -0.0050 0.0229 -0.1349 0.3028 0.0247 0.1372 0.1502 0.0172 0.1570 -0.4677 -0.7161 -0.1201 0.0794 0.0499 -0.0162 0.0307 -0.0516 0.0005 0.0211 -0.0465 504. (0.00021) RY*( 7) C 17 s( 3.49%)p 6.35( 22.14%)d20.64( 72.02%) f 0.67( 2.35%) 0.0000 -0.0126 0.1548 -0.1017 -0.0206 0.0119 -0.1429 -0.0393 -0.0104 -0.0375 -0.4353 0.0183 0.0893 0.0080 -0.6891 0.2715 0.0157 0.1417 0.0180 0.0302 -0.1615 -0.3179 0.0760 -0.1306 -0.0255 0.0790 -0.0957 -0.0121 0.0682 -0.0237 0.0458 505. (0.00018) RY*( 8) C 17 s( 16.82%)p 3.51( 58.96%)d 1.26( 21.26%) f 0.18( 2.97%) 0.0000 0.0008 0.3982 0.0979 -0.0082 0.0034 0.0200 0.7024 -0.0053 0.1665 -0.0401 0.0116 0.1401 -0.2161 -0.0179 -0.0888 -0.0895 0.0514 0.2881 -0.1145 0.0584 0.0506 -0.2928 0.0772 -0.0084 0.0691 -0.1384 -0.0236 0.0195 -0.0272 -0.0632 506. (0.00015) RY*( 9) C 17 s( 8.66%)p 5.47( 47.35%)d 4.52( 39.16%) f 0.56( 4.83%) 0.0000 0.0057 0.2848 0.0041 -0.0740 -0.0047 0.1397 -0.5251 0.0107 -0.1733 0.3032 0.0169 0.1299 -0.1975 -0.1782 0.0303 -0.2548 0.1831 0.1646 -0.1614 0.0301 0.0782 -0.4255 0.1386 0.1932 -0.0246 0.0217 0.0024 0.0873 0.0176 0.0443 507. (0.00008) RY*(10) C 17 s( 0.45%)p99.99( 47.32%)d99.99( 49.67%) f 5.68( 2.56%) 508. (0.00005) RY*(11) C 17 s( 1.62%)p10.13( 16.41%)d49.10( 79.53%) f 1.51( 2.44%) 509. (0.00004) RY*(12) C 17 s( 2.90%)p 9.70( 28.13%)d19.31( 56.01%) f 4.47( 12.95%) 510. (0.00004) RY*(13) C 17 s( 47.54%)p 0.27( 12.91%)d 0.68( 32.19%) f 0.15( 7.36%) 511. (0.00001) RY*(14) C 17 s( 33.24%)p 0.89( 29.54%)d 0.89( 29.63%) f 0.23( 7.59%) 512. (0.00001) RY*(15) C 17 s( 2.43%)p 0.99( 2.40%)d39.02( 94.95%) f 0.09( 0.21%) 513. (0.00001) RY*(16) C 17 s( 1.78%)p 6.21( 11.06%)d48.82( 87.00%) f 0.09( 0.15%) 514. (0.00000) RY*(17) C 17 s( 97.70%)p 0.00( 0.46%)d 0.02( 1.78%) f 0.00( 0.06%) 515. (0.00001) RY*(18) C 17 s( 1.51%)p17.21( 25.94%)d47.63( 71.81%) f 0.49( 0.74%) 516. (0.00001) RY*(19) C 17 s( 2.96%)p 0.48( 1.42%)d32.05( 94.89%) f 0.25( 0.73%) 517. (0.00001) RY*(20) C 17 s( 0.07%)p42.84( 2.98%)d99.99( 7.09%) f99.99( 89.87%) 518. (0.00001) RY*(21) C 17 s( 1.25%)p 1.50( 1.88%)d 1.79( 2.24%) f75.45( 94.62%) 519. (0.00000) RY*(22) C 17 s( 14.20%)p 0.18( 2.62%)d 0.21( 2.92%) f 5.65( 80.25%) 520. (0.00000) RY*(23) C 17 s( 0.15%)p 2.87( 0.43%)d14.92( 2.26%) f99.99( 97.15%) 521. (0.00000) RY*(24) C 17 s( 0.16%)p 3.11( 0.50%)d20.84( 3.33%) f99.99( 96.01%) 522. (0.00000) RY*(25) C 17 s( 0.31%)p 1.83( 0.57%)d 8.59( 2.70%) f99.99( 96.42%) 523. (0.00000) RY*(26) C 17 s( 0.09%)p25.10( 2.16%)d26.82( 2.31%) f99.99( 95.44%) 524. (0.00539) RY*( 1) C 18 s( 3.60%)p22.86( 82.41%)d 3.86( 13.92%) f 0.02( 0.07%) 0.0000 0.0062 0.1855 0.0394 0.0070 -0.0159 -0.6096 -0.0427 0.0168 0.6087 0.0259 -0.0075 -0.2798 -0.0226 0.1283 -0.1738 -0.0742 0.1237 0.0749 -0.1567 0.0110 -0.0048 0.0397 -0.1996 0.0121 0.0014 0.0015 0.0027 0.0015 -0.0176 -0.0138 525. (0.00225) RY*( 2) C 18 s( 0.02%)p99.99( 75.90%)d99.99( 23.55%) f32.20( 0.53%) 0.0000 0.0010 0.0118 -0.0049 0.0005 -0.0033 0.1398 0.0512 0.0078 -0.2262 -0.0963 0.0252 -0.7711 -0.2847 -0.1269 0.0818 -0.2218 0.1436 0.2153 -0.1463 -0.0560 0.0327 -0.2225 0.1465 -0.0187 0.0383 -0.0427 0.0024 -0.0364 0.0184 0.0036 526. (0.00119) RY*( 3) C 18 s( 0.02%)p99.99( 85.65%)d99.99( 13.74%) f29.24( 0.59%) 0.0000 -0.0013 0.0057 0.0129 0.0007 0.0120 0.6507 -0.1217 0.0097 0.6361 -0.1082 -0.0044 -0.0380 0.0156 -0.0191 0.0056 -0.0855 0.0238 -0.0866 0.0086 -0.3348 0.0957 0.0157 -0.0036 0.0096 -0.0449 -0.0330 0.0410 -0.0246 0.0154 -0.0139 527. (0.00086) RY*( 4) C 18 s( 14.52%)p 1.49( 21.68%)d 4.24( 61.51%) f 0.16( 2.30%) 0.0000 -0.0036 0.3806 -0.0109 0.0141 0.0056 -0.1027 -0.0400 -0.0119 0.1034 0.0458 -0.0327 0.4348 -0.0388 -0.3503 0.2481 -0.2744 0.1757 0.2007 -0.2115 -0.0050 0.0390 -0.3695 0.3188 0.0183 0.0761 -0.0481 -0.0024 -0.0965 0.0626 0.0357 528. (0.00081) RY*( 5) C 18 s( 49.95%)p 0.17( 8.70%)d 0.80( 40.19%) f 0.02( 1.16%) 0.0000 -0.0092 0.6957 -0.1223 0.0195 0.0005 0.0194 -0.0934 0.0027 -0.0302 0.0909 0.0207 -0.2536 0.0629 -0.2072 0.1285 0.3038 -0.2495 -0.3255 0.2837 0.0202 -0.0295 -0.0127 -0.0032 0.0454 -0.0114 0.0096 0.0089 0.0958 -0.0081 0.0038 529. (0.00032) RY*( 6) C 18 s( 0.33%)p 1.38( 0.46%)d99.99( 98.61%) f 1.78( 0.59%) 0.0000 0.0000 0.0569 -0.0061 -0.0083 0.0075 0.0093 -0.0361 0.0024 -0.0213 0.0047 -0.0014 0.0375 -0.0357 0.0501 0.1037 0.2650 0.6767 0.2955 0.5196 -0.1628 -0.2133 -0.0096 -0.1240 -0.0167 0.0229 0.0502 0.0380 -0.0246 -0.0043 0.0235 530. (0.00019) RY*( 7) C 18 s( 26.69%)p 0.53( 14.08%)d 2.03( 54.30%) f 0.18( 4.93%) 0.0000 0.0046 0.5004 -0.0642 -0.1114 0.0174 0.2159 -0.0830 -0.0158 -0.1963 -0.1099 0.0035 0.1223 -0.1456 0.2640 -0.1767 -0.2797 0.0134 0.3030 -0.1568 0.0915 -0.0357 0.4497 -0.1881 -0.0810 -0.1118 0.0747 -0.0251 -0.0921 -0.0822 -0.0938 531. (0.00017) RY*( 8) C 18 s( 4.96%)p 7.28( 36.08%)d10.45( 51.81%) f 1.44( 7.15%) 0.0000 0.0113 0.1682 0.1421 -0.0315 -0.0088 0.1060 -0.0032 0.0059 -0.1092 0.4927 0.0130 -0.0681 0.2999 0.5699 -0.1208 0.0249 0.1496 -0.1110 -0.1208 -0.1091 0.1374 -0.2470 0.1923 -0.1320 0.1365 -0.1324 0.0141 -0.1260 -0.0048 0.0429 532. (0.00014) RY*( 9) C 18 s( 0.51%)p96.30( 48.74%)d66.97( 33.90%) f33.31( 16.86%) 0.0000 0.0066 0.0501 0.0500 0.0025 -0.0062 0.0073 0.1411 -0.0019 0.0129 0.1514 -0.0235 0.1681 -0.6446 0.2429 -0.1948 -0.0345 -0.1675 -0.0448 0.1827 -0.1268 0.0611 -0.3868 -0.0889 0.2539 -0.1434 0.2277 -0.0327 0.1659 -0.0531 0.0178 533. (0.00006) RY*(10) C 18 s( 1.39%)p23.56( 32.68%)d44.52( 61.76%) f 3.01( 4.18%) 534. (0.00004) RY*(11) C 18 s( 58.10%)p 0.12( 6.70%)d 0.44( 25.47%) f 0.17( 9.73%) 535. (0.00002) RY*(12) C 18 s( 6.04%)p 4.02( 24.29%)d10.73( 64.81%) f 0.81( 4.86%) 536. (0.00003) RY*(13) C 18 s( 1.33%)p 0.75( 1.00%)d45.98( 61.05%) f27.58( 36.62%) 537. (0.00000) RY*(14) C 18 s( 0.52%)p20.30( 10.57%)d99.99( 88.24%) f 1.28( 0.67%) 538. (0.00001) RY*(15) C 18 s( 4.12%)p 4.95( 20.39%)d18.05( 74.31%) f 0.29( 1.18%) 539. (0.00001) RY*(16) C 18 s( 7.77%)p10.46( 81.29%)d 1.26( 9.80%) f 0.15( 1.14%) 540. (0.00000) RY*(17) C 18 s( 0.02%)p99.99( 2.08%)d99.99( 97.81%) f 4.70( 0.09%) 541. (0.00000) RY*(18) C 18 s( 96.90%)p 0.02( 1.81%)d 0.01( 1.22%) f 0.00( 0.06%) 542. (0.00001) RY*(19) C 18 s( 6.15%)p 2.73( 16.80%)d12.10( 74.37%) f 0.44( 2.68%) 543. (0.00000) RY*(20) C 18 s( 2.91%)p 2.37( 6.89%)d 4.78( 13.92%) f26.22( 76.29%) 544. (0.00000) RY*(21) C 18 s( 5.94%)p 1.40( 8.31%)d 1.84( 10.92%) f12.61( 74.84%) 545. (0.00001) RY*(22) C 18 s( 6.22%)p 1.36( 8.44%)d 1.73( 10.77%) f11.98( 74.57%) 546. (0.00000) RY*(23) C 18 s( 0.13%)p 6.05( 0.78%)d 7.47( 0.97%) f99.99( 98.12%) 547. (0.00000) RY*(24) C 18 s( 0.88%)p 3.58( 3.15%)d11.12( 9.77%) f98.14( 86.21%) 548. (0.00000) RY*(25) C 18 s( 0.55%)p 0.33( 0.18%)d 2.84( 1.57%) f99.99( 97.69%) 549. (0.00000) RY*(26) C 18 s( 0.51%)p 2.48( 1.25%)d 2.77( 1.40%) f99.99( 96.84%) 550. (0.00051) RY*( 1) H 19 s( 98.04%)p 0.02( 1.96%) 0.0015 0.9902 0.0027 -0.0758 0.0171 -0.1164 551. (0.00022) RY*( 2) H 19 s( 98.78%)p 0.01( 1.22%) -0.0010 0.0000 0.9939 0.0773 -0.0695 -0.0367 552. (0.00008) RY*( 3) H 19 s( 0.34%)p99.99( 99.66%) 553. (0.00006) RY*( 4) H 19 s( 0.94%)p99.99( 99.06%) 554. (0.00002) RY*( 5) H 19 s( 1.93%)p50.71( 98.07%) 555. (0.00135) RY*( 1) H 20 s( 99.56%)p 0.00( 0.44%) 0.0013 0.9978 0.0010 0.0086 0.0552 0.0354 556. (0.00034) RY*( 2) H 20 s( 94.69%)p 0.06( 5.31%) 0.0012 -0.0052 0.9731 -0.1099 -0.0342 0.1997 557. (0.00011) RY*( 3) H 20 s( 1.65%)p59.55( 98.35%) 0.0005 -0.0414 0.1217 0.7050 0.6920 -0.0875 558. (0.00005) RY*( 4) H 20 s( 2.42%)p40.32( 97.58%) 559. (0.00003) RY*( 5) H 20 s( 1.71%)p57.55( 98.29%) 560. (0.00033) RY*( 1) H 21 s( 97.56%)p 0.02( 2.44%) 0.0027 0.9877 0.0016 0.0507 -0.1006 -0.1081 561. (0.00020) RY*( 2) H 21 s( 96.39%)p 0.04( 3.61%) -0.0015 -0.0004 0.9818 -0.1002 0.0982 -0.1281 562. (0.00009) RY*( 3) H 21 s( 3.56%)p27.09( 96.44%) 563. (0.00007) RY*( 4) H 21 s( 0.01%)p 1.00( 99.99%) 564. (0.00002) RY*( 5) H 21 s( 2.53%)p38.58( 97.47%) 565. (0.00041) RY*( 1) H 22 s( 97.62%)p 0.02( 2.38%) -0.0021 0.9880 0.0006 0.0263 -0.0367 -0.1475 566. (0.00018) RY*( 2) H 22 s( 99.06%)p 0.01( 0.94%) -0.0017 -0.0055 0.9953 -0.0650 -0.0661 -0.0279 567. (0.00009) RY*( 3) H 22 s( 0.63%)p99.99( 99.37%) 568. (0.00008) RY*( 4) H 22 s( 0.52%)p99.99( 99.48%) 569. (0.00002) RY*( 5) H 22 s( 2.21%)p44.23( 97.79%) 570. (0.00031) RY*( 1) H 23 s( 97.86%)p 0.02( 2.14%) -0.0026 0.9892 0.0031 -0.0773 0.1153 -0.0457 571. (0.00020) RY*( 2) H 23 s( 99.86%)p 0.00( 0.14%) -0.0018 -0.0071 0.9993 -0.0363 0.0093 -0.0016 572. (0.00007) RY*( 3) H 23 s( 0.08%)p99.99( 99.92%) 573. (0.00005) RY*( 4) H 23 s( 0.00%)p 1.00(100.00%) 574. (0.00002) RY*( 5) H 23 s( 2.24%)p43.61( 97.76%) 575. (0.00063) RY*( 1) H 24 s( 97.41%)p 0.03( 2.59%) -0.0009 0.9869 0.0041 -0.0583 0.0745 -0.1302 576. (0.00017) RY*( 2) H 24 s( 54.13%)p 0.85( 45.87%) -0.0012 -0.0247 0.7353 0.1084 0.6493 0.1592 577. (0.00009) RY*( 3) H 24 s( 20.01%)p 4.00( 79.99%) 578. (0.00006) RY*( 4) H 24 s( 24.34%)p 3.11( 75.66%) 579. (0.00002) RY*( 5) H 24 s( 4.13%)p23.21( 95.87%) 580. (0.00047) RY*( 1) H 25 s( 97.09%)p 0.03( 2.91%) -0.0021 0.9849 -0.0307 0.0396 -0.1485 -0.0739 581. (0.00020) RY*( 2) H 25 s( 75.28%)p 0.33( 24.72%) -0.0010 0.1079 0.8609 0.0128 0.4834 0.1156 582. (0.00009) RY*( 3) H 25 s( 1.02%)p96.74( 98.98%) 583. (0.00007) RY*( 4) H 25 s( 21.15%)p 3.73( 78.85%) 584. (0.00002) RY*( 5) H 25 s( 5.49%)p17.22( 94.51%) 585. (0.00242) RY*( 1) C 26 s( 3.43%)p25.19( 86.48%)d 2.83( 9.71%) f 0.11( 0.38%) 0.0000 0.0052 0.1759 0.0577 -0.0038 -0.0209 -0.6135 0.0531 -0.0153 -0.4485 0.1159 0.0056 0.5123 -0.0887 0.0876 0.1387 -0.0907 -0.0913 -0.0851 -0.1910 -0.0322 -0.0869 -0.0028 -0.0363 -0.0237 0.0003 -0.0243 -0.0115 0.0432 -0.0143 -0.0200 586. (0.00167) RY*( 2) C 26 s( 5.25%)p 8.52( 44.70%)d 9.20( 48.25%) f 0.34( 1.80%) 0.0000 -0.0020 0.2273 0.0275 0.0069 -0.0099 -0.4769 -0.0669 0.0155 0.2031 -0.0041 -0.0056 -0.4148 -0.0377 -0.1742 0.2565 0.0541 -0.2016 -0.2334 0.4581 -0.2336 0.0273 0.0464 0.1450 -0.0488 0.0033 -0.0552 -0.0906 0.0014 -0.0646 0.0141 587. (0.00100) RY*( 3) C 26 s( 0.14%)p99.99( 56.35%)d99.99( 41.51%) f14.12( 1.99%) 0.0000 0.0013 -0.0223 0.0289 -0.0088 -0.0003 -0.0483 0.0234 -0.0045 0.5371 0.0733 -0.0032 0.4920 0.1570 -0.0288 -0.1004 -0.0173 -0.1087 0.0525 0.0461 -0.2101 0.1456 -0.4859 0.2928 -0.0964 -0.0074 0.0474 0.0272 -0.0122 -0.0209 0.0837 588. (0.00043) RY*( 4) C 26 s( 43.98%)p 0.71( 31.28%)d 0.53( 23.26%) f 0.03( 1.47%) 0.0000 0.0043 0.6566 0.0932 -0.0058 -0.0083 0.3470 -0.0342 0.0194 -0.3611 -0.2322 0.0021 -0.0398 0.0701 -0.1503 -0.0977 -0.0523 -0.1285 -0.0100 -0.0806 -0.1974 0.2613 -0.1656 0.1999 -0.0556 -0.0346 -0.0747 0.0005 0.0253 0.0322 0.0564 589. (0.00027) RY*( 5) C 26 s( 9.52%)p 3.06( 29.09%)d 5.76( 54.81%) f 0.69( 6.57%) 0.0000 -0.0039 0.2731 0.1430 0.0126 -0.0034 0.1876 -0.0078 -0.0050 0.1871 0.1653 -0.0186 0.3554 0.2582 0.0062 -0.1823 -0.0944 -0.0865 -0.3207 0.3409 0.1123 -0.0521 0.3918 -0.3325 0.0955 -0.0042 -0.1196 -0.1341 -0.0608 0.1280 -0.0648 590. (0.00018) RY*( 6) C 26 s( 4.68%)p 4.09( 19.15%)d15.57( 72.83%) f 0.71( 3.34%) 0.0000 0.0045 0.1368 0.1674 -0.0022 0.0022 -0.2444 -0.0887 -0.0053 0.2241 -0.2296 -0.0070 -0.1216 0.0787 0.0861 -0.3200 -0.0135 -0.5333 0.3751 -0.2356 0.2815 -0.0735 0.2242 0.0521 0.0593 0.1157 0.0684 0.0721 0.0413 0.0633 0.0292 591. (0.00015) RY*( 7) C 26 s( 36.96%)p 0.70( 25.91%)d 0.91( 33.69%) f 0.09( 3.44%) 0.0000 -0.0111 -0.1815 0.5794 0.0296 -0.0040 0.0220 -0.0486 -0.0111 -0.1182 0.2450 0.0122 -0.1333 -0.4052 0.2816 -0.3436 -0.0235 -0.0757 -0.2456 0.1053 0.0491 0.1596 -0.1459 0.1124 -0.0540 -0.0536 -0.0622 0.0053 -0.0310 0.0780 0.1330 592. (0.00014) RY*( 8) C 26 s( 9.16%)p 2.55( 23.32%)d 6.34( 58.02%) f 1.04( 9.50%) 0.0000 -0.0032 0.2362 0.1888 0.0122 0.0095 -0.0679 -0.1252 -0.0169 0.2172 -0.3544 -0.0018 0.0981 -0.1736 0.0110 0.1695 -0.1539 0.4499 -0.0506 0.0569 0.5177 -0.1201 -0.0252 0.1908 -0.0862 -0.2005 -0.1418 0.1208 0.0647 -0.0887 0.0256 593. (0.00007) RY*( 9) C 26 s( 13.88%)p 2.00( 27.79%)d 3.97( 55.17%) f 0.23( 3.16%) 594. (0.00006) RY*(10) C 26 s( 10.32%)p 2.65( 27.41%)d 5.75( 59.36%) f 0.28( 2.91%) 595. (0.00004) RY*(11) C 26 s( 16.96%)p 1.86( 31.61%)d 2.44( 41.36%) f 0.59( 10.07%) 596. (0.00004) RY*(12) C 26 s( 11.79%)p 2.08( 24.47%)d 5.13( 60.45%) f 0.28( 3.28%) 597. (0.00000) RY*(13) C 26 s( 99.42%)p 0.00( 0.42%)d 0.00( 0.10%) f 0.00( 0.06%) 598. (0.00001) RY*(14) C 26 s( 12.30%)p 1.26( 15.53%)d 5.34( 65.63%) f 0.53( 6.54%) 599. (0.00001) RY*(15) C 26 s( 8.29%)p 0.59( 4.90%)d10.42( 86.39%) f 0.05( 0.43%) 600. (0.00000) RY*(16) C 26 s( 4.72%)p 2.69( 12.69%)d17.37( 82.00%) f 0.12( 0.58%) 601. (0.00001) RY*(17) C 26 s( 0.10%)p99.99( 14.20%)d99.99( 81.90%) f36.35( 3.80%) 602. (0.00001) RY*(18) C 26 s( 0.52%)p99.99( 81.63%)d31.12( 16.15%) f 3.27( 1.70%) 603. (0.00001) RY*(19) C 26 s( 0.13%)p99.99( 26.26%)d99.99( 72.41%) f 9.60( 1.20%) 604. (0.00000) RY*(20) C 26 s( 1.19%)p 1.18( 1.41%)d 6.64( 7.93%) f74.93( 89.46%) 605. (0.00000) RY*(21) C 26 s( 1.11%)p 4.99( 5.52%)d 3.99( 4.41%) f80.46( 88.96%) 606. (0.00000) RY*(22) C 26 s( 4.14%)p 1.33( 5.52%)d 2.93( 12.15%) f18.86( 78.18%) 607. (0.00000) RY*(23) C 26 s( 0.26%)p 6.97( 1.80%)d15.20( 3.92%) f99.99( 94.03%) 608. (0.00000) RY*(24) C 26 s( 0.22%)p 4.41( 0.97%)d 4.50( 0.99%) f99.99( 97.82%) 609. (0.00000) RY*(25) C 26 s( 0.10%)p11.97( 1.24%)d47.37( 4.90%) f99.99( 93.76%) 610. (0.00000) RY*(26) C 26 s( 1.43%)p 0.55( 0.78%)d 1.57( 2.25%) f66.73( 95.54%) 611. (0.00265) RY*( 1) C 27 s( 6.63%)p12.42( 82.33%)d 1.58( 10.45%) f 0.09( 0.59%) 0.0000 -0.0033 0.2532 -0.0463 -0.0003 -0.0146 -0.4553 0.0358 0.0210 0.6986 -0.1428 0.0040 0.3208 -0.0515 0.0458 0.0459 0.0213 0.0326 -0.1601 -0.1011 0.0488 0.2392 0.0175 0.0550 -0.0449 0.0132 0.0127 -0.0523 0.0056 0.0248 0.0131 612. (0.00173) RY*( 2) C 27 s( 1.62%)p34.42( 55.80%)d25.78( 41.80%) f 0.48( 0.78%) 0.0000 0.0024 0.1268 0.0069 -0.0091 -0.0138 -0.5064 -0.0340 -0.0132 -0.1399 0.0217 -0.0057 -0.5272 -0.0442 -0.3075 0.2283 -0.0857 0.2901 -0.1165 0.3288 0.0530 0.0985 -0.0165 -0.2129 -0.0302 0.0073 0.0057 -0.0401 0.0393 -0.0504 0.0330 613. (0.00100) RY*( 3) C 27 s( 0.11%)p99.99( 52.33%)d99.99( 45.70%) f16.42( 1.85%) 0.0000 0.0023 0.0190 0.0271 -0.0047 0.0009 0.2386 0.0498 -0.0024 0.3415 0.0969 0.0040 -0.5670 -0.1282 0.2703 -0.1100 -0.0497 -0.1480 -0.1138 0.1108 -0.1789 0.1946 -0.4330 0.2547 0.0771 0.0216 0.0478 -0.0208 0.0197 0.0932 0.0165 614. (0.00052) RY*( 4) C 27 s( 36.19%)p 0.92( 33.14%)d 0.81( 29.44%) f 0.03( 1.23%) 0.0000 -0.0042 0.5875 -0.1289 0.0077 -0.0210 0.4887 -0.0118 -0.0170 0.2090 0.2184 -0.0039 -0.0012 -0.0172 -0.3138 0.1599 0.0038 0.2158 -0.0695 -0.0364 0.1613 -0.2838 -0.0412 -0.0974 -0.0143 0.0094 0.0776 -0.0605 0.0110 -0.0095 -0.0458 615. (0.00030) RY*( 5) C 27 s( 4.86%)p 6.05( 29.41%)d12.43( 60.45%) f 1.08( 5.28%) 0.0000 0.0050 0.1959 -0.1001 -0.0153 0.0030 -0.0075 -0.1164 0.0062 -0.3013 -0.1022 -0.0186 0.3767 0.1923 0.1380 -0.1622 -0.0675 0.2007 -0.3546 0.4743 -0.0732 0.0309 -0.3049 0.2537 0.0349 0.0053 0.1093 -0.0729 0.1589 0.0868 -0.0379 616. (0.00020) RY*( 6) C 27 s( 7.75%)p 1.17( 9.03%)d 9.37( 72.62%) f 1.37( 10.60%) 0.0000 0.0073 0.2318 -0.1537 -0.0095 0.0116 0.0100 0.1162 0.0137 -0.0626 0.2516 0.0189 -0.0656 -0.0672 0.3727 -0.1096 0.0632 -0.2446 -0.2921 0.1958 -0.2354 0.0277 0.5108 -0.2658 -0.2238 -0.0957 0.1798 0.0028 -0.0869 -0.0563 0.0611 617. (0.00016) RY*( 7) C 27 s( 23.88%)p 0.54( 12.99%)d 2.57( 61.31%) f 0.08( 1.82%) 0.0000 -0.0043 0.0503 0.4857 0.0193 -0.0042 0.1946 0.2141 -0.0130 0.0330 -0.0545 -0.0022 0.1369 0.1523 -0.3381 0.2940 -0.0634 -0.4400 0.0036 0.3447 -0.0213 0.2921 0.0886 0.0484 -0.0422 -0.0674 0.0065 -0.0071 0.0519 0.0535 0.0786 618. (0.00014) RY*( 8) C 27 s( 15.57%)p 3.19( 49.72%)d 1.97( 30.63%) f 0.26( 4.08%) 0.0000 -0.0098 0.2744 0.2812 0.0351 0.0027 -0.1568 0.1694 -0.0021 -0.1110 0.3609 -0.0024 -0.0333 0.5480 0.0610 -0.1224 0.1891 0.1957 0.1436 -0.2916 -0.2811 0.1524 -0.0749 0.0024 0.0884 0.0798 -0.0644 0.0194 -0.0718 0.1051 0.0771 619. (0.00010) RY*( 9) C 27 s( 0.64%)p71.83( 46.24%)d71.72( 46.16%) f10.81( 6.96%) 0.0000 0.0079 0.0657 0.0425 0.0159 -0.0068 0.2116 0.1101 -0.0047 0.1518 -0.4709 0.0254 -0.2554 0.3078 0.0883 -0.2901 -0.0609 0.2970 0.0953 0.1383 0.1429 0.0531 0.4573 0.1314 -0.0373 0.0378 -0.1907 0.0545 0.1612 0.0025 -0.0375 620. (0.00005) RY*(10) C 27 s( 33.50%)p 0.61( 20.32%)d 1.24( 41.40%) f 0.14( 4.77%) 621. (0.00003) RY*(11) C 27 s( 18.07%)p 1.89( 34.15%)d 2.51( 45.29%) f 0.14( 2.49%) 622. (0.00001) RY*(12) C 27 s( 0.76%)p 8.57( 6.54%)d99.99( 92.26%) f 0.58( 0.44%) 623. (0.00001) RY*(13) C 27 s( 6.80%)p11.93( 81.17%)d 1.64( 11.16%) f 0.13( 0.87%) 624. (0.00001) RY*(14) C 27 s( 6.26%)p 3.33( 20.85%)d11.47( 71.81%) f 0.17( 1.07%) 625. (0.00001) RY*(15) C 27 s( 11.61%)p 0.87( 10.08%)d 6.74( 78.23%) f 0.01( 0.08%) 626. (0.00000) RY*(16) C 27 s( 99.66%)p 0.00( 0.19%)d 0.00( 0.13%) f 0.00( 0.02%) 627. (0.00001) RY*(17) C 27 s( 7.97%)p 2.19( 17.47%)d 9.31( 74.17%) f 0.05( 0.39%) 628. (0.00000) RY*(18) C 27 s( 5.86%)p 2.02( 11.87%)d13.98( 82.00%) f 0.05( 0.27%) 629. (0.00001) RY*(19) C 27 s( 6.45%)p 1.95( 12.58%)d12.53( 80.85%) f 0.02( 0.12%) 630. (0.00000) RY*(20) C 27 s( 0.90%)p 2.98( 2.68%)d 6.99( 6.28%) f99.99( 90.14%) 631. (0.00000) RY*(21) C 27 s( 0.26%)p 2.52( 0.65%)d 7.76( 2.00%) f99.99( 97.09%) 632. (0.00000) RY*(22) C 27 s( 0.91%)p 5.91( 5.35%)d 6.51( 5.90%) f96.93( 87.84%) 633. (0.00000) RY*(23) C 27 s( 0.52%)p 1.04( 0.54%)d 3.17( 1.65%) f99.99( 97.28%) 634. (0.00000) RY*(24) C 27 s( 0.15%)p26.59( 3.87%)d24.14( 3.51%) f99.99( 92.47%) 635. (0.00000) RY*(25) C 27 s( 2.65%)p 0.08( 0.21%)d 1.00( 2.64%) f35.64( 94.50%) 636. (0.00000) RY*(26) C 27 s( 0.41%)p 2.24( 0.92%)d 4.13( 1.70%) f99.99( 96.97%) 637. (0.00028) RY*( 1) H 28 s( 98.14%)p 0.02( 1.86%) -0.0024 0.9906 0.0109 -0.1172 0.0595 -0.0360 638. (0.00020) RY*( 2) H 28 s( 99.63%)p 0.00( 0.37%) -0.0023 -0.0176 0.9980 -0.0243 0.0538 -0.0143 639. (0.00008) RY*( 3) H 28 s( 0.12%)p99.99( 99.88%) 640. (0.00005) RY*( 4) H 28 s( 0.00%)p 1.00(100.00%) 641. (0.00002) RY*( 5) H 28 s( 2.15%)p45.55( 97.85%) 642. (0.00139) RY*( 1) H 29 s( 99.99%)p 0.00( 0.01%) 0.0014 0.9999 -0.0018 -0.0022 0.0101 -0.0065 643. (0.00027) RY*( 2) H 29 s( 96.03%)p 0.04( 3.97%) 0.0009 0.0033 0.9799 -0.0537 -0.0514 0.1850 644. (0.00008) RY*( 3) H 29 s( 0.88%)p99.99( 99.12%) 645. (0.00006) RY*( 4) H 29 s( 2.04%)p48.06( 97.96%) 646. (0.00002) RY*( 5) H 29 s( 1.10%)p89.64( 98.90%) 647. (0.00128) RY*( 1) H 30 s( 99.72%)p 0.00( 0.28%) 0.0010 0.9986 0.0023 -0.0133 -0.0082 -0.0503 648. (0.00030) RY*( 2) H 30 s( 95.50%)p 0.05( 4.50%) 0.0015 -0.0113 0.9772 0.0634 0.0254 -0.2010 649. (0.00010) RY*( 3) H 30 s( 0.61%)p99.99( 99.39%) 650. (0.00004) RY*( 4) H 30 s( 0.10%)p99.99( 99.90%) 651. (0.00003) RY*( 5) H 30 s( 4.11%)p23.34( 95.89%) 652. (0.00066) RY*( 1) H 31 s( 95.87%)p 0.04( 4.13%) -0.0012 0.9791 0.0065 0.1862 -0.0801 0.0160 653. (0.00014) RY*( 2) H 31 s( 3.07%)p31.52( 96.93%) -0.0002 -0.0516 0.1676 0.0762 -0.5962 -0.7798 654. (0.00012) RY*( 3) H 31 s( 69.84%)p 0.43( 30.16%) -0.0066 -0.0683 0.8329 0.1640 -0.3006 0.4293 655. (0.00006) RY*( 4) H 31 s( 24.39%)p 3.10( 75.61%) 656. (0.00001) RY*( 5) H 31 s( 6.87%)p13.55( 93.13%) 657. (0.00082) RY*( 1) H 32 s( 96.25%)p 0.04( 3.75%) -0.0011 0.9811 0.0031 -0.1372 -0.1358 0.0149 658. (0.00014) RY*( 2) H 32 s( 3.04%)p31.88( 96.96%) -0.0003 0.0638 0.1623 -0.0730 0.6222 0.7597 659. (0.00011) RY*( 3) H 32 s( 72.65%)p 0.38( 27.35%) -0.0045 -0.0734 0.8492 -0.0098 -0.4769 0.2144 660. (0.00005) RY*( 4) H 32 s( 25.73%)p 2.89( 74.27%) 661. (0.00002) RY*( 5) H 32 s( 2.37%)p41.19( 97.63%) 662. (0.00083) RY*( 1) H 33 s( 97.05%)p 0.03( 2.95%) -0.0014 0.9851 0.0035 0.0592 -0.1609 -0.0109 663. (0.00014) RY*( 2) H 33 s( 1.57%)p62.60( 98.43%) 0.0008 0.0505 0.1148 0.3356 0.4889 -0.7954 664. (0.00011) RY*( 3) H 33 s( 78.41%)p 0.28( 21.59%) -0.0040 -0.0610 0.8834 -0.1525 -0.3978 -0.1853 665. (0.00005) RY*( 4) H 33 s( 21.39%)p 3.68( 78.61%) 666. (0.00002) RY*( 5) H 33 s( 1.62%)p60.68( 98.38%) 667. (0.00060) RY*( 1) H 34 s( 95.53%)p 0.05( 4.47%) -0.0017 0.9773 -0.0087 0.0067 0.0328 0.2088 668. (0.00019) RY*( 2) H 34 s( 59.47%)p 0.68( 40.53%) -0.0025 0.0378 0.7703 0.0285 0.5897 -0.2381 669. (0.00005) RY*( 3) H 34 s( 28.76%)p 2.48( 71.24%) 670. (0.00005) RY*( 4) H 34 s( 6.55%)p14.28( 93.45%) 671. (0.00002) RY*( 5) H 34 s( 9.73%)p 9.28( 90.27%) 672. (0.00056) RY*( 1) H 35 s( 97.43%)p 0.03( 2.57%) -0.0010 0.9870 -0.0097 -0.1550 -0.0263 0.0311 673. (0.00017) RY*( 2) H 35 s( 72.76%)p 0.37( 27.24%) 0.0003 0.0402 0.8520 0.0823 0.4750 -0.1999 674. (0.00006) RY*( 3) H 35 s( 12.76%)p 6.84( 87.24%) 675. (0.00006) RY*( 4) H 35 s( 11.06%)p 8.04( 88.94%) 676. (0.00001) RY*( 5) H 35 s( 6.02%)p15.62( 93.98%) 677. (0.00034) RY*( 1) H 36 s( 96.48%)p 0.04( 3.52%) -0.0033 0.9822 0.0084 -0.0670 0.0059 -0.1751 678. (0.00019) RY*( 2) H 36 s( 99.42%)p 0.01( 0.58%) -0.0023 -0.0198 0.9969 -0.0405 0.0457 -0.0457 679. (0.00007) RY*( 3) H 36 s( 0.12%)p99.99( 99.88%) 680. (0.00007) RY*( 4) H 36 s( 0.19%)p99.99( 99.81%) 681. (0.00002) RY*( 5) H 36 s( 3.84%)p25.07( 96.16%) 682. (0.00034) RY*( 1) H 37 s( 97.14%)p 0.03( 2.86%) -0.0029 0.9856 0.0023 -0.0880 0.0662 0.1283 683. (0.00019) RY*( 2) H 37 s( 99.69%)p 0.00( 0.31%) -0.0018 -0.0080 0.9984 0.0155 0.0430 0.0322 684. (0.00008) RY*( 3) H 37 s( 0.09%)p99.99( 99.91%) 685. (0.00008) RY*( 4) H 37 s( 0.11%)p99.99( 99.89%) 686. (0.00002) RY*( 5) H 37 s( 3.01%)p32.19( 96.99%) 687. (0.00629) RY*( 1) C 38 s( 1.32%)p70.88( 93.34%)d 3.87( 5.09%) f 0.19( 0.25%) 0.0000 0.0308 0.1062 -0.0300 -0.0059 0.0236 -0.8188 -0.0585 -0.0002 0.0681 0.0033 -0.0148 0.5029 0.0343 0.0355 0.0048 0.0512 0.1010 0.0363 -0.0446 0.0509 -0.1523 0.0745 -0.0466 0.0276 -0.0024 0.0134 0.0053 -0.0075 -0.0381 -0.0011 688. (0.00334) RY*( 2) C 38 s( 49.19%)p 0.51( 25.27%)d 0.50( 24.64%) f 0.02( 0.90%) 0.0000 -0.0110 0.6953 0.0912 0.0019 -0.0384 -0.0822 -0.0474 -0.0166 -0.4290 -0.0508 0.0236 -0.2228 -0.0716 -0.1720 0.0752 -0.4030 0.1409 0.1125 -0.0608 0.0653 -0.0020 0.0751 -0.0514 0.0092 0.0644 0.0022 -0.0481 0.0119 0.0464 0.0112 689. (0.00206) RY*( 3) C 38 s( 24.21%)p 2.32( 56.19%)d 0.80( 19.39%) f 0.01( 0.21%) 0.0000 0.0058 0.4816 0.1007 0.0009 -0.0195 0.4176 0.0896 0.0030 0.2653 0.0174 0.0149 0.5503 0.0731 -0.0776 -0.0041 0.1525 -0.0591 0.0309 -0.0065 0.2273 -0.1187 -0.2888 0.1044 -0.0143 -0.0160 -0.0215 -0.0241 -0.0068 0.0238 -0.0016 690. (0.00149) RY*( 4) C 38 s( 3.39%)p25.29( 85.77%)d 3.14( 10.63%) f 0.06( 0.21%) 0.0000 -0.0042 0.1840 0.0019 0.0050 -0.0099 -0.1672 -0.0281 0.0225 0.8178 -0.0806 -0.0021 -0.3877 -0.0523 -0.2793 0.0363 -0.1270 0.0503 0.0588 0.0188 -0.0618 0.0193 -0.0070 -0.0174 0.0183 0.0111 0.0016 -0.0105 0.0265 0.0236 -0.0156 691. (0.00111) RY*( 5) C 38 s( 18.74%)p 0.06( 1.15%)d 4.17( 78.13%) f 0.11( 1.99%) 0.0000 0.0247 0.3907 0.1845 0.0063 0.0055 -0.0662 0.0117 0.0179 0.0423 -0.0031 -0.0103 -0.0676 -0.0107 0.4388 -0.0839 0.3250 -0.2173 -0.1994 0.0308 -0.5843 0.2026 0.0661 -0.0371 -0.0440 0.0267 -0.0299 -0.0496 0.0534 0.1051 0.0038 692. (0.00065) RY*( 6) C 38 s( 1.05%)p 6.38( 6.67%)d86.47( 90.39%) f 1.81( 1.90%) 0.0000 0.0030 0.1012 -0.0091 -0.0109 -0.0208 0.1337 0.0574 0.0321 0.1984 0.0275 0.0102 -0.0609 -0.0132 0.5893 -0.0603 -0.1208 0.0431 0.0331 0.0638 0.4126 -0.1921 0.5503 -0.1457 -0.0034 -0.0145 0.0195 0.0738 0.0234 -0.1104 0.0132 693. (0.00048) RY*( 7) C 38 s( 1.83%)p 2.10( 3.86%)d51.05( 93.65%) f 0.36( 0.66%) 0.0000 0.0139 -0.0179 0.1325 -0.0162 -0.0048 0.0325 0.0775 -0.0074 -0.0006 -0.1177 -0.0053 -0.0313 0.1288 -0.1165 -0.2783 0.2338 -0.0014 0.3726 -0.7272 0.0038 0.1142 0.2832 0.1729 -0.0393 0.0191 0.0535 0.0119 -0.0352 -0.0059 -0.0207 694. (0.00035) RY*( 8) C 38 s( 6.15%)p 1.88( 11.54%)d13.26( 81.62%) f 0.11( 0.69%) 0.0000 0.0186 -0.0119 0.2460 -0.0234 0.0018 -0.0272 0.0974 -0.0132 -0.0895 -0.2324 -0.0005 -0.0972 0.1832 -0.1542 0.5102 0.3894 -0.1993 0.4109 0.3169 0.0351 -0.1503 0.1919 -0.1040 -0.0046 -0.0044 -0.0240 0.0026 0.0218 -0.0026 0.0760 695. (0.00026) RY*( 9) C 38 s( 0.61%)p18.96( 11.64%)d99.99( 84.59%) f 5.15( 3.16%) 0.0000 0.0097 0.0642 0.0434 -0.0064 -0.0023 -0.0070 -0.0092 -0.0348 -0.0675 0.3259 0.0047 -0.0619 0.0204 -0.2904 -0.6657 0.2238 0.0254 0.1709 0.4212 -0.0016 -0.1047 0.1496 -0.1664 0.0322 0.0234 -0.0978 0.0728 -0.1119 0.0398 -0.0324 696. (0.00021) RY*(10) C 38 s( 3.49%)p 7.55( 26.38%)d18.18( 63.50%) f 1.90( 6.63%) 0.0000 0.0127 0.1506 -0.1099 -0.0038 -0.0154 -0.2030 0.1450 0.0039 -0.1020 0.1640 -0.0132 -0.4047 0.0084 0.0381 0.0100 0.3684 -0.1340 -0.2923 -0.0869 0.3286 -0.2884 -0.1939 0.3975 0.0735 -0.1818 0.1136 0.1052 -0.0551 0.0072 0.0280 697. (0.00012) RY*(11) C 38 s( 0.34%)p65.83( 22.63%)d99.99( 72.55%) f13.03( 4.48%) 0.0000 0.0113 0.0433 -0.0332 -0.0184 0.0014 0.1083 -0.1453 0.0077 0.0159 0.3572 0.0092 0.1038 -0.2339 -0.3496 0.3040 0.2585 0.0614 -0.4195 -0.1606 0.0442 0.1195 0.4373 -0.1759 0.0285 0.1160 0.0593 -0.1180 -0.0684 -0.0381 0.0833 698. (0.00010) RY*(12) C 38 s( 33.46%)p 0.87( 29.09%)d 0.74( 24.68%) f 0.38( 12.77%) 699. (0.00008) RY*(13) C 38 s( 23.67%)p 0.83( 19.53%)d 1.46( 34.68%) f 0.93( 22.12%) 700. (0.00005) RY*(14) C 38 s( 5.90%)p 4.40( 25.99%)d10.07( 59.42%) f 1.47( 8.69%) 701. (0.00006) RY*(15) C 38 s( 9.23%)p 3.22( 29.71%)d 5.54( 51.16%) f 1.07( 9.90%) 702. (0.00001) RY*(16) C 38 s( 1.16%)p47.06( 54.61%)d31.94( 37.06%) f 6.17( 7.16%) 703. (0.00002) RY*(17) C 38 s( 8.64%)p 3.65( 31.57%)d 4.19( 36.26%) f 2.72( 23.52%) 704. (0.00002) RY*(18) C 38 s( 9.88%)p 0.46( 4.55%)d 0.41( 4.05%) f 8.25( 81.52%) 705. (0.00001) RY*(19) C 38 s( 1.01%)p11.75( 11.90%)d84.75( 85.78%) f 1.30( 1.31%) 706. (0.00001) RY*(20) C 38 s( 1.67%)p 0.38( 0.62%)d 1.83( 3.05%) f56.83( 94.66%) 707. (0.00000) RY*(21) C 38 s( 1.10%)p 4.83( 5.32%)d 3.15( 3.47%) f81.90( 90.12%) 708. (0.00000) RY*(22) C 38 s( 1.08%)p 8.52( 9.18%)d 3.94( 4.25%) f79.36( 85.50%) 709. (0.00000) RY*(23) C 38 s( 89.43%)p 0.00( 0.28%)d 0.01( 0.82%) f 0.11( 9.47%) 710. (0.00001) RY*(24) C 38 s( 0.01%)p99.99( 17.34%)d99.99( 5.34%) f99.99( 77.31%) 711. (0.00000) RY*(25) C 38 s( 3.15%)p 2.26( 7.11%)d 4.86( 15.32%) f23.63( 74.42%) 712. (0.00001) RY*(26) C 38 s( 0.40%)p23.18( 9.30%)d24.74( 9.93%) f99.99( 80.37%) 713. (0.00646) RY*( 1) C 39 s( 2.17%)p39.72( 86.24%)d 5.32( 11.55%) f 0.01( 0.03%) 0.0000 0.0022 0.1463 0.0172 -0.0026 -0.0105 -0.4439 0.0046 0.0145 0.7971 0.0305 0.0085 0.1694 -0.0041 0.1320 -0.2119 -0.0288 0.0945 -0.0921 0.1048 -0.0006 -0.1335 0.0225 -0.0752 0.0102 0.0027 -0.0052 -0.0004 -0.0009 0.0025 -0.0128 714. (0.00195) RY*( 2) C 39 s( 0.43%)p99.99( 82.45%)d39.04( 16.76%) f 0.85( 0.36%) 0.0000 0.0046 0.0653 0.0021 -0.0024 0.0156 -0.6152 -0.0773 0.0106 -0.4790 -0.0526 -0.0129 0.4436 0.1025 0.1720 -0.0694 0.2255 -0.0623 -0.1283 0.0619 -0.2137 0.1037 0.0027 0.0416 0.0291 -0.0026 0.0284 -0.0387 0.0123 -0.0105 0.0149 715. (0.00133) RY*( 3) C 39 s( 25.83%)p 1.61( 41.49%)d 1.20( 30.98%) f 0.07( 1.70%) 0.0000 -0.0022 0.4817 -0.1620 0.0036 0.0020 0.3500 0.0319 -0.0003 0.1428 -0.0673 0.0042 0.5074 -0.0945 -0.1962 0.1838 0.1095 0.0304 0.2403 -0.0230 -0.3494 0.1758 -0.1046 -0.0487 -0.0072 0.0369 0.0229 -0.0674 0.0335 0.0621 -0.0742 716. (0.00127) RY*( 4) C 39 s( 24.90%)p 1.83( 45.57%)d 1.12( 27.88%) f 0.07( 1.66%) 0.0000 0.0001 0.4764 -0.1484 0.0013 -0.0035 -0.2789 0.1016 -0.0033 0.0020 -0.0383 0.0004 -0.5971 0.0976 -0.3207 0.0606 0.2153 -0.1046 -0.1031 -0.0320 -0.1748 0.0444 -0.1392 0.2266 0.0315 -0.0269 -0.0637 -0.0544 0.0709 0.0520 -0.0103 717. (0.00085) RY*( 5) C 39 s( 0.48%)p41.82( 19.92%)d99.99( 77.75%) f 3.90( 1.86%) 0.0000 -0.0163 0.0546 -0.0387 0.0036 0.0212 -0.3283 0.1664 0.0106 -0.1189 0.0306 -0.0146 0.2091 -0.0645 -0.4259 0.3000 -0.3736 0.1970 0.1811 -0.2311 0.3351 -0.3303 -0.1345 0.0444 -0.0719 0.0051 0.0025 0.0074 -0.0556 0.0447 0.0906 718. (0.00034) RY*( 6) C 39 s( 0.03%)p99.99( 5.51%)d99.99( 94.08%) f14.86( 0.38%) 0.0000 -0.0001 0.0085 0.0135 0.0021 0.0011 0.1148 0.0868 -0.0009 0.0237 0.0131 0.0027 0.1254 0.1337 0.0951 -0.3116 -0.1731 -0.2404 0.1549 -0.2517 -0.1888 -0.2873 0.1860 0.7119 -0.0180 0.0386 -0.0064 -0.0174 -0.0061 -0.0401 0.0055 719. (0.00017) RY*( 7) C 39 s( 40.55%)p 0.34( 13.74%)d 1.09( 44.08%) f 0.04( 1.63%) 0.0000 -0.0034 0.6302 0.0882 -0.0228 0.0175 0.1279 -0.2026 -0.0210 -0.1822 -0.1506 -0.0060 -0.0178 0.1518 0.2565 -0.0881 -0.4151 0.0757 -0.2424 0.0883 0.2877 -0.0354 0.1825 -0.0728 -0.0342 -0.0018 0.0359 0.0356 0.0192 -0.0454 -0.1007 720. (0.00016) RY*( 8) C 39 s( 4.20%)p 9.61( 40.40%)d11.48( 48.29%) f 1.69( 7.10%) 0.0000 0.0065 0.1905 0.0756 -0.0031 0.0174 0.0034 0.5320 -0.0047 -0.0458 0.1852 -0.0096 0.0856 -0.2772 0.1060 -0.0911 0.3239 -0.1886 0.1405 0.0824 0.5009 0.1171 0.1647 0.0680 0.0601 -0.0947 0.0426 0.0372 0.1950 -0.0892 -0.0962 721. (0.00011) RY*( 9) C 39 s( 0.63%)p49.29( 31.19%)d98.32( 62.21%) f 9.43( 5.97%) 0.0000 0.0008 -0.0062 0.0725 0.0320 -0.0129 0.2379 0.4229 -0.0055 -0.0457 0.1141 0.0067 0.1401 0.2037 0.0383 0.0132 0.0857 0.1686 -0.5265 0.1865 -0.0612 -0.3144 -0.4064 0.0700 0.1748 -0.0264 -0.0093 -0.0548 -0.1588 -0.0042 -0.0096 722. (0.00008) RY*(10) C 39 s( 37.41%)p 0.72( 26.75%)d 0.47( 17.63%) f 0.49( 18.22%) 723. (0.00005) RY*(11) C 39 s( 3.92%)p 6.78( 26.58%)d17.32( 67.89%) f 0.41( 1.61%) 724. (0.00006) RY*(12) C 39 s( 0.32%)p87.36( 27.83%)d99.99( 63.44%) f26.42( 8.42%) 725. (0.00002) RY*(13) C 39 s( 4.27%)p 1.13( 4.81%)d12.65( 53.96%) f 8.66( 36.96%) 726. (0.00003) RY*(14) C 39 s( 4.93%)p 4.64( 22.92%)d11.96( 58.99%) f 2.67( 13.16%) 727. (0.00002) RY*(15) C 39 s( 2.47%)p12.70( 31.35%)d21.02( 51.90%) f 5.79( 14.28%) 728. (0.00001) RY*(16) C 39 s( 4.75%)p 1.94( 9.24%)d17.95( 85.29%) f 0.15( 0.72%) 729. (0.00002) RY*(17) C 39 s( 30.82%)p 1.74( 53.62%)d 0.29( 8.97%) f 0.21( 6.59%) 730. (0.00000) RY*(18) C 39 s( 0.08%)p36.11( 2.86%)d99.99( 96.50%) f 7.06( 0.56%) 731. (0.00000) RY*(19) C 39 s( 96.94%)p 0.01( 0.59%)d 0.02( 1.73%) f 0.01( 0.75%) 732. (0.00000) RY*(20) C 39 s( 0.03%)p95.56( 3.22%)d99.99( 11.16%) f99.99( 85.58%) 733. (0.00000) RY*(21) C 39 s( 0.11%)p42.19( 4.48%)d16.09( 1.71%) f99.99( 93.71%) 734. (0.00000) RY*(22) C 39 s( 1.57%)p 3.56( 5.59%)d13.81( 21.69%) f45.28( 71.14%) 735. (0.00000) RY*(23) C 39 s( 2.57%)p 1.46( 3.77%)d 1.81( 4.66%) f34.56( 88.99%) 736. (0.00000) RY*(24) C 39 s( 7.74%)p 0.48( 3.70%)d 1.26( 9.72%) f10.19( 78.84%) 737. (0.00000) RY*(25) C 39 s( 1.15%)p 1.79( 2.06%)d 2.55( 2.93%) f81.57( 93.86%) 738. (0.00001) RY*(26) C 39 s( 1.74%)p 2.54( 4.41%)d16.10( 27.98%) f37.90( 65.87%) 739. (0.00664) RY*( 1) C 40 s( 2.00%)p43.35( 86.91%)d 5.51( 11.05%) f 0.02( 0.04%) 0.0000 0.0022 0.1401 0.0200 -0.0020 -0.0115 -0.4239 0.0040 -0.0125 -0.7160 -0.0396 0.0101 0.4180 0.0102 -0.1267 0.2142 0.0177 0.0231 0.0868 -0.1669 -0.0215 -0.1031 -0.0333 0.0073 0.0022 0.0005 0.0094 -0.0113 0.0030 -0.0002 0.0123 740. (0.00194) RY*( 2) C 40 s( 0.16%)p99.99( 81.12%)d99.99( 18.31%) f 2.45( 0.40%) 0.0000 0.0050 -0.0166 0.0363 -0.0025 0.0154 -0.6092 -0.1032 -0.0126 0.5850 0.0718 -0.0081 0.2741 0.0800 -0.1742 0.0821 0.2675 -0.0879 0.0874 -0.0260 -0.2068 0.1001 -0.0487 0.0574 0.0500 0.0021 -0.0052 -0.0061 -0.0083 -0.0156 -0.0333 741. (0.00152) RY*( 3) C 40 s( 44.12%)p 0.31( 13.57%)d 0.91( 39.98%) f 0.05( 2.33%) 0.0000 -0.0009 0.6348 -0.1953 0.0026 0.0039 0.1768 0.0255 0.0029 0.0275 0.0466 0.0064 0.3046 -0.0900 0.2444 -0.1313 0.1021 0.0380 -0.3362 0.0954 -0.3777 0.2077 0.0446 -0.0310 0.0128 0.0483 -0.0329 -0.1024 -0.0189 0.0757 0.0562 742. (0.00129) RY*( 4) C 40 s( 7.26%)p10.12( 73.50%)d 2.50( 18.19%) f 0.14( 1.04%) 0.0000 -0.0001 0.2600 -0.0707 -0.0009 -0.0085 -0.4639 0.0850 -0.0033 -0.1631 0.0794 -0.0130 -0.6843 0.1061 0.2984 -0.0771 0.0677 -0.0684 0.0355 0.1253 -0.1108 -0.0234 -0.1712 0.1363 -0.0172 -0.0068 0.0360 -0.0457 -0.0471 0.0628 -0.0231 743. (0.00079) RY*( 5) C 40 s( 0.49%)p46.70( 22.83%)d99.99( 74.53%) f 4.39( 2.15%) 0.0000 0.0161 -0.0144 0.0664 -0.0033 -0.0210 0.3419 -0.1305 0.0156 -0.1864 0.0633 0.0107 -0.2273 0.0565 -0.3108 0.2715 0.4739 -0.2913 0.1825 -0.1107 -0.3083 0.3328 -0.0327 0.1145 0.0621 0.0231 0.0534 -0.0410 -0.0816 -0.0346 0.0684 744. (0.00036) RY*( 6) C 40 s( 0.42%)p 6.19( 2.59%)d99.99( 96.60%) f 0.94( 0.39%) 0.0000 -0.0004 0.0644 0.0030 -0.0036 -0.0053 0.0738 0.0691 0.0004 0.0187 0.0344 -0.0094 0.0695 0.0958 -0.1673 0.1864 -0.1345 -0.3328 -0.0798 0.4916 -0.1252 -0.4614 0.2665 0.4762 -0.0062 0.0447 -0.0221 -0.0052 0.0118 -0.0300 -0.0184 745. (0.00016) RY*( 7) C 40 s( 46.82%)p 0.11( 5.04%)d 0.92( 43.26%) f 0.10( 4.88%) 0.0000 0.0007 0.6380 0.2458 -0.0267 0.0224 0.0420 0.0730 0.0172 0.1566 0.1145 -0.0183 -0.0645 0.0203 -0.2327 0.0404 -0.0569 -0.0218 0.3475 -0.0874 0.4572 -0.0145 0.1710 -0.0784 0.0013 0.0257 -0.0216 0.0686 -0.1454 -0.0099 0.1475 746. (0.00015) RY*( 8) C 40 s( 3.38%)p 6.54( 22.14%)d21.01( 71.12%) f 0.99( 3.35%) 0.0000 -0.0104 0.1622 0.0859 -0.0070 -0.0089 0.0388 -0.4162 0.0111 0.0219 0.1036 0.0034 -0.1446 0.1198 -0.3789 -0.0378 -0.5120 0.2271 0.0271 -0.0471 -0.4133 -0.0976 -0.2426 -0.1015 -0.0321 -0.0520 0.0340 0.0168 0.1450 -0.0789 -0.0336 747. (0.00011) RY*( 9) C 40 s( 14.21%)p 3.54( 50.34%)d 1.95( 27.67%) f 0.55( 7.78%) 0.0000 0.0018 0.0240 0.3751 0.0287 -0.0070 0.1487 -0.2497 0.0028 -0.0530 0.3305 0.0010 0.1560 0.5314 0.2892 -0.1268 0.2899 0.0128 -0.0801 -0.0140 0.1341 -0.1948 -0.1690 0.0413 0.0160 -0.0666 -0.0330 0.1106 0.2017 0.0681 -0.1202 748. (0.00008) RY*(10) C 40 s( 6.61%)p 3.89( 25.71%)d 9.16( 60.58%) f 1.07( 7.09%) 749. (0.00006) RY*(11) C 40 s( 24.95%)p 1.87( 46.62%)d 0.71( 17.62%) f 0.43( 10.80%) 750. (0.00004) RY*(12) C 40 s( 0.49%)p19.86( 9.82%)d99.99( 78.35%) f22.91( 11.33%) 751. (0.00005) RY*(13) C 40 s( 12.52%)p 3.12( 39.11%)d 3.41( 42.65%) f 0.46( 5.72%) 752. (0.00002) RY*(14) C 40 s( 0.63%)p41.10( 25.97%)d71.50( 45.18%) f44.66( 28.22%) 753. (0.00003) RY*(15) C 40 s( 18.28%)p 3.61( 65.90%)d 0.59( 10.73%) f 0.28( 5.10%) 754. (0.00000) RY*(16) C 40 s( 3.72%)p 0.77( 2.88%)d25.07( 93.26%) f 0.04( 0.14%) 755. (0.00001) RY*(17) C 40 s( 0.86%)p 6.23( 5.35%)d99.99( 92.57%) f 1.42( 1.22%) 756. (0.00000) RY*(18) C 40 s( 97.53%)p 0.01( 1.31%)d 0.01( 0.85%) f 0.00( 0.31%) 757. (0.00000) RY*(19) C 40 s( 0.99%)p 2.17( 2.15%)d97.61( 96.67%) f 0.20( 0.20%) 758. (0.00000) RY*(20) C 40 s( 0.45%)p12.65( 5.65%)d20.12( 8.99%) f99.99( 84.92%) 759. (0.00000) RY*(21) C 40 s( 0.46%)p 5.50( 2.53%)d 5.72( 2.63%) f99.99( 94.38%) 760. (0.00000) RY*(22) C 40 s( 0.10%)p 9.28( 0.97%)d55.03( 5.75%) f99.99( 93.17%) 761. (0.00000) RY*(23) C 40 s( 3.93%)p 0.33( 1.31%)d 1.23( 4.83%) f22.87( 89.92%) 762. (0.00001) RY*(24) C 40 s( 6.60%)p 0.55( 3.61%)d 1.21( 7.97%) f12.39( 81.82%) 763. (0.00000) RY*(25) C 40 s( 0.49%)p 3.31( 1.62%)d 6.71( 3.29%) f99.99( 94.60%) 764. (0.00001) RY*(26) C 40 s( 2.55%)p 0.67( 1.71%)d10.62( 27.09%) f26.91( 68.64%) 765. (0.00523) RY*( 1) C 41 s( 2.51%)p33.21( 83.39%)d 5.56( 13.97%) f 0.05( 0.13%) 0.0000 0.0058 0.1476 0.0568 0.0074 0.0074 0.3206 0.0016 0.0207 0.7684 0.0722 -0.0090 -0.3670 -0.0122 0.0012 0.2006 -0.0422 0.0523 0.0389 -0.1812 0.1364 -0.1955 0.0525 -0.0321 0.0087 0.0023 0.0182 -0.0183 -0.0071 -0.0060 0.0222 766. (0.00189) RY*( 2) C 41 s( 0.01%)p99.99( 92.61%)d99.99( 7.27%) f11.02( 0.11%) 0.0000 0.0023 0.0079 -0.0054 -0.0022 0.0238 -0.7105 -0.2026 -0.0208 0.4216 0.1828 -0.0114 0.3973 0.1004 0.0911 -0.0882 -0.0519 0.0645 -0.0107 0.0201 0.1561 -0.1363 0.0599 -0.0521 -0.0113 0.0050 0.0054 -0.0015 -0.0174 0.0040 0.0249 767. (0.00119) RY*( 3) C 41 s( 0.02%)p99.99( 82.28%)d99.99( 16.95%) f43.95( 0.75%) 0.0000 0.0000 0.0130 -0.0007 0.0007 0.0078 0.5046 -0.0617 0.0030 0.1405 -0.0170 0.0132 0.7326 -0.0859 0.1949 -0.0926 0.0506 -0.0146 0.2061 -0.1001 0.0450 -0.0101 -0.2380 0.0942 0.0055 0.0416 -0.0501 -0.0053 0.0318 -0.0339 0.0327 768. (0.00094) RY*( 4) C 41 s( 66.16%)p 0.02( 1.05%)d 0.49( 32.12%) f 0.01( 0.67%) 0.0000 -0.0070 0.7979 -0.1573 0.0115 -0.0068 0.0381 0.0622 -0.0009 -0.0260 0.0343 0.0047 -0.0383 -0.0419 0.3030 -0.2968 -0.1126 0.1005 -0.2515 0.2201 -0.0443 0.0688 -0.0043 -0.0126 0.0047 -0.0189 0.0202 0.0396 -0.0020 -0.0658 -0.0033 769. (0.00050) RY*( 5) C 41 s( 0.57%)p23.93( 13.57%)d99.99( 83.71%) f 3.78( 2.14%) 0.0000 -0.0091 0.0588 0.0316 0.0337 0.0233 -0.1341 -0.0082 -0.0157 0.3231 -0.0995 -0.0123 0.0293 0.0397 -0.1074 0.1753 0.0968 -0.2335 -0.1219 0.0144 -0.4845 0.6007 -0.2698 0.2181 0.0342 0.0027 -0.0722 0.0598 -0.0209 -0.0088 -0.1047 770. (0.00031) RY*( 6) C 41 s( 0.17%)p 7.79( 1.35%)d99.99( 97.25%) f 7.08( 1.23%) 0.0000 -0.0018 0.0245 0.0336 0.0008 -0.0046 -0.0038 -0.0966 -0.0021 0.0013 0.0005 -0.0037 -0.0182 -0.0613 0.1134 0.1728 -0.2501 -0.3370 0.2711 0.4617 -0.2499 -0.3746 0.1870 0.4790 0.0591 -0.0233 -0.0423 0.0477 0.0365 0.0342 0.0407 771. (0.00015) RY*( 7) C 41 s( 2.62%)p31.94( 83.58%)d 2.16( 5.65%) f 3.12( 8.16%) 0.0000 0.0023 -0.0450 0.1553 0.0027 0.0139 -0.1828 0.6610 -0.0041 0.1324 -0.4746 -0.0095 0.0926 -0.3374 0.1552 -0.0196 0.1052 -0.0734 -0.0377 0.0069 0.0179 -0.0790 0.0865 -0.0048 0.0341 0.0261 0.1108 -0.1124 -0.1117 -0.0053 0.2057 772. (0.00012) RY*( 8) C 41 s( 26.54%)p 0.29( 7.60%)d 2.19( 58.12%) f 0.29( 7.73%) 0.0000 0.0029 0.5011 0.0599 -0.1036 -0.0024 -0.1121 0.1043 -0.0229 -0.1249 0.0758 0.0075 0.1276 -0.1198 -0.5423 0.2286 -0.0348 -0.1102 0.4055 -0.1567 0.1602 0.0790 0.0248 -0.0101 -0.0856 0.0385 -0.0016 -0.1470 0.0464 0.1928 0.0871 773. (0.00005) RY*( 9) C 41 s( 2.04%)p 2.25( 4.60%)d44.50( 90.73%) f 1.29( 2.63%) 774. (0.00006) RY*(10) C 41 s( 0.40%)p45.43( 18.09%)d99.99( 78.21%) f 8.28( 3.30%) 775. (0.00004) RY*(11) C 41 s( 82.63%)p 0.05( 3.88%)d 0.09( 7.44%) f 0.07( 6.05%) 776. (0.00003) RY*(12) C 41 s( 4.39%)p 6.85( 30.03%)d11.28( 49.47%) f 3.68( 16.12%) 777. (0.00001) RY*(13) C 41 s( 0.09%)p99.99( 93.68%)d56.48( 5.25%) f10.54( 0.98%) 778. (0.00000) RY*(14) C 41 s( 0.06%)p99.99( 10.28%)d99.99( 88.46%) f19.72( 1.21%) 779. (0.00000) RY*(15) C 41 s( 2.37%)p14.24( 33.74%)d26.49( 62.76%) f 0.48( 1.13%) 780. (0.00000) RY*(16) C 41 s( 97.86%)p 0.00( 0.47%)d 0.02( 1.48%) f 0.00( 0.19%) 781. (0.00000) RY*(17) C 41 s( 0.38%)p26.83( 10.21%)d99.99( 88.19%) f 3.22( 1.23%) 782. (0.00001) RY*(18) C 41 s( 0.87%)p10.40( 9.01%)d99.99( 89.92%) f 0.24( 0.21%) 783. (0.00000) RY*(19) C 41 s( 2.57%)p 1.99( 5.12%)d35.88( 92.29%) f 0.01( 0.02%) 784. (0.00000) RY*(20) C 41 s( 2.38%)p 0.07( 0.17%)d 1.28( 3.03%) f39.72( 94.42%) 785. (0.00000) RY*(21) C 41 s( 0.35%)p 1.02( 0.35%)d 1.65( 0.57%) f99.99( 98.73%) 786. (0.00000) RY*(22) C 41 s( 0.10%)p14.94( 1.50%)d27.68( 2.77%) f99.99( 95.63%) 787. (0.00000) RY*(23) C 41 s( 2.17%)p 0.50( 1.10%)d 2.27( 4.92%) f42.30( 91.81%) 788. (0.00000) RY*(24) C 41 s( 1.56%)p 3.05( 4.75%)d 2.78( 4.34%) f57.36( 89.36%) 789. (0.00000) RY*(25) C 41 s( 1.15%)p 0.18( 0.21%)d 5.07( 5.85%) f80.42( 92.79%) 790. (0.00001) RY*(26) C 41 s( 0.10%)p79.61( 7.76%)d91.50( 8.93%) f99.99( 83.21%) 791. (0.00083) RY*( 1) H 42 s( 99.71%)p 0.00( 0.29%) 0.0007 0.9985 0.0002 -0.0447 -0.0261 -0.0153 792. (0.00025) RY*( 2) H 42 s( 95.36%)p 0.05( 4.64%) 0.0017 -0.0052 0.9765 0.0042 -0.2133 0.0301 793. (0.00008) RY*( 3) H 42 s( 0.29%)p99.99( 99.71%) 794. (0.00006) RY*( 4) H 42 s( 2.16%)p45.27( 97.84%) 795. (0.00003) RY*( 5) H 42 s( 2.51%)p38.85( 97.49%) 796. (0.00521) RY*( 1) C 43 s( 2.47%)p33.77( 83.52%)d 5.61( 13.87%) f 0.05( 0.13%) 0.0000 0.0058 0.1460 0.0577 0.0074 0.0083 0.3634 0.0116 -0.0224 -0.8304 -0.0712 -0.0015 -0.0878 0.0114 -0.0014 -0.1951 -0.0398 0.1138 0.0411 0.0670 0.1334 -0.2182 0.0527 -0.1085 0.0230 0.0007 -0.0098 0.0002 0.0033 -0.0051 -0.0261 797. (0.00191) RY*( 2) C 43 s( 0.06%)p99.99( 92.24%)d99.99( 7.56%) f 2.55( 0.14%) 0.0000 -0.0028 0.0225 0.0053 0.0025 -0.0230 0.6924 0.1856 -0.0158 0.3012 0.1460 0.0188 -0.5205 -0.1563 0.0870 -0.0863 0.0206 -0.0383 -0.0974 0.0861 -0.1496 0.1325 -0.0359 0.0252 0.0027 0.0055 0.0120 -0.0134 -0.0200 0.0016 0.0252 798. (0.00123) RY*( 3) C 43 s( 0.26%)p99.99( 81.54%)d66.06( 17.45%) f 2.81( 0.74%) 0.0000 -0.0002 0.0492 -0.0149 0.0012 0.0062 0.4982 -0.0587 0.0020 0.1406 -0.0205 0.0107 0.7325 -0.0831 -0.1457 0.1054 0.1317 -0.0338 -0.2529 0.1349 0.1573 -0.0407 -0.1223 -0.0119 -0.0357 0.0530 0.0308 -0.0089 -0.0203 -0.0237 -0.0365 799. (0.00093) RY*( 4) C 43 s( 68.94%)p 0.01( 0.76%)d 0.43( 29.66%) f 0.01( 0.65%) 0.0000 -0.0072 0.8162 -0.1518 0.0111 -0.0079 0.0022 0.0269 0.0035 0.0081 -0.0549 0.0036 -0.0604 0.0048 -0.3126 0.3087 -0.0487 0.0144 0.1729 -0.1584 -0.0985 0.1049 -0.1206 0.1037 0.0009 -0.0085 0.0113 0.0379 -0.0367 -0.0533 0.0255 800. (0.00052) RY*( 5) C 43 s( 0.53%)p26.27( 13.86%)d99.99( 83.43%) f 4.14( 2.19%) 0.0000 -0.0090 0.0595 0.0243 0.0326 0.0224 -0.1301 -0.0246 0.0118 -0.3002 0.1052 -0.0182 0.1374 0.0039 0.0948 -0.2002 0.0662 -0.1850 -0.2202 0.2912 -0.4756 0.5533 -0.2366 0.1578 -0.0384 -0.0121 0.0788 -0.0311 0.0021 -0.0291 0.1105 801. (0.00030) RY*( 6) C 43 s( 0.08%)p18.11( 1.51%)d99.99( 97.22%) f14.10( 1.18%) 0.0000 -0.0009 0.0276 0.0081 -0.0024 0.0030 0.0229 -0.0969 0.0026 0.0137 -0.0374 0.0074 0.0238 -0.0548 -0.1996 -0.3047 -0.1514 -0.2386 -0.2187 -0.2090 -0.1147 -0.2594 0.3430 0.6857 -0.0065 -0.0042 0.0844 0.0260 -0.0221 0.0551 -0.0197 802. (0.00016) RY*( 7) C 43 s( 4.49%)p18.40( 82.57%)d 0.69( 3.12%) f 2.19( 9.83%) 0.0000 0.0009 0.0453 0.2067 -0.0112 0.0099 -0.1801 0.6185 0.0043 -0.0717 0.3462 -0.0076 0.1344 -0.5171 -0.1074 -0.0321 0.0522 -0.0736 0.0669 -0.0139 0.0494 -0.0215 0.0538 -0.0023 0.1366 -0.0444 -0.0546 -0.0054 0.1120 0.0112 -0.2489 803. (0.00012) RY*( 8) C 43 s( 23.79%)p 0.28( 6.67%)d 2.62( 62.29%) f 0.30( 7.25%) 0.0000 0.0042 0.4779 0.0086 -0.0974 -0.0029 -0.1257 0.0456 0.0232 0.1476 -0.1554 -0.0021 0.0386 -0.0285 0.5940 -0.2266 -0.1032 -0.0549 -0.2861 0.1392 0.2585 0.0072 0.1726 -0.0846 -0.0398 0.0458 -0.1133 -0.0667 0.0363 0.2087 -0.0815 804. (0.00006) RY*( 9) C 43 s( 1.65%)p 9.34( 15.42%)d47.46( 78.34%) f 2.78( 4.59%) 805. (0.00005) RY*(10) C 43 s( 76.75%)p 0.10( 8.02%)d 0.10( 7.51%) f 0.10( 7.72%) 806. (0.00004) RY*(11) C 43 s( 1.57%)p 0.58( 0.91%)d59.03( 92.63%) f 3.12( 4.89%) 807. (0.00002) RY*(12) C 43 s( 0.08%)p99.99( 8.66%)d99.99( 86.72%) f53.50( 4.54%) 808. (0.00003) RY*(13) C 43 s( 6.90%)p 6.50( 44.84%)d 4.64( 32.02%) f 2.35( 16.24%) 809. (0.00000) RY*(14) C 43 s( 0.30%)p40.29( 11.96%)d99.99( 87.63%) f 0.37( 0.11%) 810. (0.00000) RY*(15) C 43 s( 0.36%)p 8.52( 3.08%)d99.99( 96.39%) f 0.45( 0.16%) 811. (0.00000) RY*(16) C 43 s( 97.93%)p 0.01( 0.50%)d 0.01( 1.45%) f 0.00( 0.11%) 812. (0.00000) RY*(17) C 43 s( 0.66%)p42.13( 27.78%)d99.99( 69.57%) f 3.02( 1.99%) 813. (0.00000) RY*(18) C 43 s( 0.10%)p99.99( 95.69%)d38.18( 3.97%) f 2.25( 0.23%) 814. (0.00000) RY*(19) C 43 s( 3.44%)p 0.25( 0.84%)d27.77( 95.47%) f 0.07( 0.25%) 815. (0.00000) RY*(20) C 43 s( 1.38%)p 0.58( 0.80%)d 3.58( 4.95%) f67.17( 92.86%) 816. (0.00000) RY*(21) C 43 s( 0.14%)p11.34( 1.60%)d 7.29( 1.03%) f99.99( 97.22%) 817. (0.00000) RY*(22) C 43 s( 0.54%)p 2.02( 1.09%)d 5.69( 3.09%) f99.99( 95.28%) 818. (0.00000) RY*(23) C 43 s( 3.86%)p 0.38( 1.46%)d 0.39( 1.51%) f24.14( 93.17%) 819. (0.00000) RY*(24) C 43 s( 2.37%)p 2.35( 5.57%)d 2.20( 5.20%) f36.68( 86.86%) 820. (0.00000) RY*(25) C 43 s( 0.87%)p 0.63( 0.55%)d 5.39( 4.67%) f99.99( 93.92%) 821. (0.00001) RY*(26) C 43 s( 0.52%)p17.14( 8.90%)d24.86( 12.91%) f99.99( 77.68%) 822. (0.00116) RY*( 1) H 44 s( 99.73%)p 0.00( 0.27%) 0.0008 0.9986 0.0010 -0.0423 0.0295 -0.0078 823. (0.00028) RY*( 2) H 44 s( 94.49%)p 0.06( 5.51%) 0.0018 -0.0092 0.9720 -0.0306 0.2038 -0.1124 824. (0.00008) RY*( 3) H 44 s( 0.71%)p99.99( 99.29%) 825. (0.00006) RY*( 4) H 44 s( 1.60%)p61.39( 98.40%) 826. (0.00003) RY*( 5) H 44 s( 3.50%)p27.56( 96.50%) 827. (0.00531) RY*( 1) C 45 s( 3.99%)p20.66( 82.43%)d 3.39( 13.51%) f 0.02( 0.07%) 0.0000 0.0063 0.1911 0.0577 0.0056 0.0194 0.7558 0.0606 -0.0016 -0.0683 -0.0042 -0.0129 -0.4927 -0.0383 0.0182 -0.0194 0.1331 -0.1900 -0.0065 0.0565 -0.0887 0.2587 0.0182 0.0471 -0.0204 -0.0028 -0.0059 0.0120 0.0010 0.0074 0.0031 828. (0.00223) RY*( 2) C 45 s( 0.00%)p 1.00( 76.21%)d 0.31( 23.33%) f 0.01( 0.46%) 0.0000 -0.0001 0.0021 0.0018 0.0003 -0.0007 0.0170 0.0091 0.0265 -0.8081 -0.2942 -0.0046 0.1372 0.0509 0.3259 -0.2286 -0.0528 0.0368 -0.2028 0.1491 0.0202 -0.0158 0.0664 -0.0478 -0.0026 0.0136 0.0055 -0.0091 -0.0480 0.0068 0.0441 829. (0.00119) RY*( 3) C 45 s( 0.19%)p99.99( 83.74%)d80.56( 15.46%) f 3.15( 0.60%) 0.0000 -0.0004 0.0435 0.0040 0.0039 -0.0083 -0.4916 0.0808 -0.0033 -0.1314 0.0197 -0.0133 -0.7494 0.0990 -0.0263 0.0219 -0.1625 0.0587 0.0695 0.0007 -0.1333 0.0219 0.2990 -0.1054 -0.0337 0.0129 -0.0279 -0.0465 -0.0087 -0.0381 -0.0168 830. (0.00083) RY*( 4) C 45 s( 67.92%)p 0.02( 1.54%)d 0.44( 29.96%) f 0.01( 0.58%) 0.0000 -0.0088 0.8060 -0.1711 0.0167 -0.0040 0.0594 0.0723 0.0041 -0.0390 0.0070 0.0028 0.0398 -0.0587 -0.0852 0.0642 -0.2924 0.2307 0.0609 -0.0789 0.2835 -0.2423 -0.0224 -0.0028 -0.0067 0.0115 -0.0120 -0.0347 0.0251 0.0595 -0.0071 831. (0.00075) RY*( 5) C 45 s( 0.53%)p53.02( 28.12%)d99.99( 68.24%) f 5.86( 3.11%) 0.0000 -0.0007 0.0720 -0.0107 0.0014 0.0010 -0.0009 0.0075 -0.0396 0.5172 -0.0768 0.0077 -0.0781 0.0062 0.5043 -0.4472 -0.1051 0.0898 -0.3059 0.3028 0.0587 -0.0545 0.0907 -0.0952 0.0069 0.0430 -0.0149 -0.0092 -0.1436 0.0310 0.0856 832. (0.00034) RY*( 6) C 45 s( 0.02%)p20.84( 0.39%)d99.99( 98.64%) f51.18( 0.95%) 0.0000 -0.0002 0.0063 0.0121 -0.0001 0.0043 0.0188 -0.0063 0.0008 0.0093 -0.0536 0.0067 0.0213 0.0012 0.1732 0.5197 -0.0451 -0.1060 0.2858 0.7082 -0.0534 -0.1641 -0.0940 -0.2265 -0.0275 0.0029 0.0640 -0.0017 -0.0188 0.0088 -0.0650 833. (0.00014) RY*( 7) C 45 s( 27.16%)p 0.51( 13.88%)d 2.03( 55.22%) f 0.14( 3.74%) 0.0000 0.0097 0.4624 -0.1989 -0.1346 -0.0112 -0.2919 0.0701 0.0043 -0.0056 0.1132 0.0064 0.1793 -0.0592 0.0720 -0.0646 0.5203 -0.2911 -0.0104 0.0661 -0.3447 0.2408 0.0732 -0.0272 -0.0898 -0.0360 0.0172 0.1209 -0.0513 -0.0817 0.0621 834. (0.00013) RY*( 8) C 45 s( 0.71%)p99.99( 74.44%)d18.49( 13.20%) f16.32( 11.65%) 0.0000 0.0017 0.0812 0.0146 -0.0180 -0.0005 -0.0483 0.0245 -0.0245 0.2102 -0.8233 0.0051 -0.0060 0.1373 0.0782 0.2335 0.0779 -0.0838 -0.0542 -0.2130 -0.0157 0.0591 0.0575 0.0537 0.0360 -0.0466 -0.0905 0.0989 0.1609 -0.0249 -0.2618 835. (0.00006) RY*( 9) C 45 s( 42.92%)p 0.10( 4.13%)d 1.23( 52.76%) f 0.00( 0.20%) 836. (0.00004) RY*(10) C 45 s( 41.89%)p 0.12( 5.02%)d 0.99( 41.36%) f 0.28( 11.73%) 837. (0.00003) RY*(11) C 45 s( 0.03%)p99.99( 10.05%)d99.99( 88.98%) f29.34( 0.94%) 838. (0.00000) RY*(12) C 45 s( 0.66%)p99.99( 95.49%)d 5.50( 3.62%) f 0.36( 0.23%) 839. (0.00001) RY*(13) C 45 s( 0.27%)p 4.52( 1.21%)d99.99( 98.50%) f 0.07( 0.02%) 840. (0.00000) RY*(14) C 45 s( 0.11%)p 5.99( 0.65%)d99.99( 99.23%) f 0.14( 0.02%) 841. (0.00001) RY*(15) C 45 s( 1.71%)p54.48( 93.01%)d 3.06( 5.23%) f 0.03( 0.06%) 842. (0.00000) RY*(16) C 45 s( 98.33%)p 0.00( 0.30%)d 0.01( 1.32%) f 0.00( 0.04%) 843. (0.00000) RY*(17) C 45 s( 5.16%)p 0.66( 3.41%)d17.70( 91.42%) f 0.00( 0.01%) 844. (0.00000) RY*(18) C 45 s( 0.13%)p99.99( 14.15%)d99.99( 85.66%) f 0.38( 0.05%) 845. (0.00000) RY*(19) C 45 s( 1.56%)p 0.88( 1.38%)d62.19( 96.95%) f 0.07( 0.11%) 846. (0.00000) RY*(20) C 45 s( 2.98%)p 0.12( 0.35%)d 0.57( 1.69%) f31.88( 94.99%) 847. (0.00000) RY*(21) C 45 s( 0.04%)p 4.45( 0.17%)d12.18( 0.46%) f99.99( 99.34%) 848. (0.00000) RY*(22) C 45 s( 0.44%)p 1.43( 0.64%)d 2.87( 1.27%) f99.99( 97.65%) 849. (0.00000) RY*(23) C 45 s( 0.21%)p 3.42( 0.72%)d 9.95( 2.09%) f99.99( 96.99%) 850. (0.00000) RY*(24) C 45 s( 0.08%)p35.72( 2.69%)d56.17( 4.23%) f99.99( 93.00%) 851. (0.00000) RY*(25) C 45 s( 2.89%)p 0.24( 0.68%)d 1.53( 4.43%) f31.80( 92.00%) 852. (0.00000) RY*(26) C 45 s( 0.11%)p48.32( 5.52%)d25.92( 2.96%) f99.99( 91.41%) 853. (0.00037) RY*( 1) H 46 s( 96.82%)p 0.03( 3.18%) -0.0031 0.9840 0.0014 0.0731 0.1392 -0.0840 854. (0.00019) RY*( 2) H 46 s( 99.05%)p 0.01( 0.95%) -0.0015 -0.0072 0.9952 0.0802 -0.0295 -0.0473 855. (0.00007) RY*( 3) H 46 s( 0.76%)p99.99( 99.24%) 856. (0.00007) RY*( 4) H 46 s( 0.18%)p99.99( 99.82%) 857. (0.00002) RY*( 5) H 46 s( 3.25%)p29.78( 96.75%) 858. (0.00038) RY*( 1) H 47 s( 96.77%)p 0.03( 3.23%) -0.0031 0.9837 0.0026 0.0931 -0.1504 -0.0321 859. (0.00019) RY*( 2) H 47 s( 98.46%)p 0.02( 1.54%) -0.0016 -0.0106 0.9922 0.1064 0.0261 -0.0585 860. (0.00007) RY*( 3) H 47 s( 1.21%)p81.47( 98.79%) 861. (0.00007) RY*( 4) H 47 s( 0.37%)p99.99( 99.63%) 862. (0.00002) RY*( 5) H 47 s( 3.25%)p29.81( 96.75%) 863. (0.00031) RY*( 1) H 48 s( 97.96%)p 0.02( 2.04%) -0.0027 0.9897 -0.0044 0.1191 -0.0137 -0.0776 864. (0.00020) RY*( 2) H 48 s(100.00%)p 0.00( 0.00%) -0.0011 0.0049 1.0000 -0.0028 0.0014 0.0015 865. (0.00006) RY*( 3) H 48 s( 0.00%)p 1.00(100.00%) 866. (0.00005) RY*( 4) H 48 s( 0.00%)p 1.00(100.00%) 867. (0.00002) RY*( 5) H 48 s( 2.09%)p46.91( 97.91%) 868. (0.00154) RY*( 1) H 49 s( 94.98%)p 0.05( 5.02%) -0.0062 0.9745 0.0046 0.0612 0.0285 0.2137 869. (0.00016) RY*( 2) H 49 s( 47.43%)p 1.11( 52.57%) -0.0313 -0.1652 0.6678 0.0674 -0.0195 0.7217 870. (0.00011) RY*( 3) H 49 s( 52.82%)p 0.89( 47.18%) 0.0252 0.1324 0.7141 -0.1715 0.2741 -0.6060 871. (0.00006) RY*( 4) H 49 s( 1.02%)p97.00( 98.98%) 872. (0.00004) RY*( 5) H 49 s( 3.94%)p24.35( 96.06%) 873. (0.00062) RY*( 1) H 50 s( 95.68%)p 0.05( 4.32%) -0.0009 0.9781 0.0046 -0.2078 0.0038 -0.0062 874. (0.00013) RY*( 2) H 50 s( 2.75%)p35.40( 97.25%) -0.0003 -0.0522 0.1573 -0.2753 -0.4417 0.8376 875. (0.00011) RY*( 3) H 50 s( 69.55%)p 0.44( 30.45%) -0.0073 -0.0613 0.8317 -0.2634 -0.2813 -0.3949 876. (0.00006) RY*( 4) H 50 s( 23.44%)p 3.27( 76.56%) 877. (0.00001) RY*( 5) H 50 s( 8.63%)p10.59( 91.37%) 878. (0.08479) BD*( 1) P 1 - C 2 ( 63.12%) 0.7945* P 1 s( 20.79%)p 3.76( 78.18%)d 0.05( 1.02%) f 0.00( 0.01%) 0.0000 0.0004 0.4559 -0.0091 0.0021 0.0001 0.7411 0.0074 0.0073 0.0011 -0.0001 -0.4015 -0.0161 -0.0002 -0.0020 0.0000 0.2662 0.0121 0.0011 0.0016 -0.0700 0.0030 0.0581 -0.0006 0.0125 0.0003 0.0245 -0.0059 -0.0336 0.0029 0.0005 -0.0001 0.0045 0.0019 -0.0059 -0.0014 0.0017 ( 36.88%) -0.6073* C 2 s( 28.94%)p 2.45( 70.90%)d 0.01( 0.15%) f 0.00( 0.01%) -0.0002 0.5375 0.0123 -0.0185 0.0001 -0.6746 -0.0270 0.0070 0.4413 0.0229 -0.0063 -0.2402 -0.0119 0.0040 -0.0270 -0.0007 0.0178 0.0008 -0.0070 -0.0022 0.0170 -0.0010 -0.0105 -0.0035 0.0017 0.0001 -0.0009 -0.0026 0.0038 0.0015 0.0092 879. (0.18866) BD*( 1) P 1 - H 10 ( 56.97%) 0.7548* P 1 s( 29.54%)p 2.27( 67.20%)d 0.11( 3.18%) f 0.00( 0.08%) 0.0000 -0.0008 0.5435 0.0010 -0.0032 0.0001 -0.6396 0.0123 0.0063 0.0024 0.0001 -0.4750 0.0315 0.0023 0.0024 0.0001 0.1862 -0.0364 -0.0033 -0.0033 0.0734 0.0001 -0.1073 0.0052 -0.1194 0.0055 0.0171 0.0027 0.0145 -0.0061 -0.0125 -0.0069 -0.0080 -0.0066 0.0180 0.0056 -0.0108 ( 43.03%) -0.6560* H 10 s( 99.89%)p 0.00( 0.11%) 0.9993 -0.0131 0.0001 0.0193 0.0158 -0.0230 880. (0.20545) BD*( 1) P 1 - C 11 ( 64.12%) 0.8007* P 1 s( 32.97%)p 1.95( 64.44%)d 0.08( 2.57%) f 0.00( 0.01%) 0.0000 -0.0004 0.5740 0.0168 -0.0004 0.0001 0.0926 -0.0048 0.0017 0.0012 0.0002 0.3056 0.0007 -0.0042 0.0010 0.0003 -0.7360 -0.0259 -0.0013 -0.0015 0.0570 -0.0009 -0.0876 0.0046 -0.1202 0.0001 0.0010 -0.0013 0.0184 -0.0023 -0.0056 -0.0020 0.0013 -0.0064 0.0043 0.0043 -0.0057 ( 35.88%) -0.5990* C 11 s( 24.08%)p 3.14( 75.71%)d 0.01( 0.20%) f 0.00( 0.00%) 0.0002 0.4902 0.0148 -0.0174 0.0002 -0.3756 0.0057 0.0065 -0.5400 0.0015 0.0125 0.5689 -0.0230 -0.0114 0.0120 0.0016 -0.0301 0.0030 -0.0286 -0.0010 -0.0094 0.0006 0.0085 0.0010 -0.0023 -0.0024 -0.0029 -0.0016 0.0019 0.0021 -0.0014 881. (0.14517) BD*( 1) P 1 - C 12 ( 63.50%) 0.7969* P 1 s( 15.42%)p 5.36( 82.62%)d 0.13( 1.94%) f 0.00( 0.01%) 0.0000 0.0003 0.3925 -0.0138 0.0011 -0.0001 -0.0684 -0.0243 -0.0064 -0.0013 0.0000 0.7097 -0.0101 0.0053 0.0004 -0.0001 0.5627 0.0203 0.0037 0.0022 -0.0462 -0.0028 0.0438 -0.0041 0.1184 -0.0013 -0.0362 0.0023 -0.0052 0.0017 0.0036 0.0042 0.0020 0.0054 -0.0082 -0.0028 0.0018 ( 36.50%) -0.6042* C 12 s( 24.08%)p 3.14( 75.71%)d 0.01( 0.20%) f 0.00( 0.00%) 0.0001 0.4901 0.0201 -0.0134 0.0003 0.1299 -0.0142 0.0021 -0.6891 0.0045 0.0145 -0.5142 0.0210 0.0089 -0.0071 0.0000 -0.0083 0.0014 0.0370 -0.0011 -0.0233 0.0008 0.0010 0.0004 0.0028 0.0005 -0.0026 0.0027 -0.0010 -0.0021 0.0021 882. (0.02409) BD*( 1) C 2 - C 3 ( 49.52%) 0.7037* C 2 s( 35.66%)p 1.80( 64.17%)d 0.00( 0.15%) f 0.00( 0.02%) -0.0001 0.5968 -0.0137 0.0141 0.0001 0.1491 0.0037 -0.0022 -0.0727 -0.0031 -0.0008 0.7834 -0.0213 -0.0018 -0.0087 0.0029 0.0174 0.0063 -0.0149 -0.0030 0.0050 -0.0014 0.0261 0.0135 0.0105 0.0028 -0.0006 0.0018 -0.0058 -0.0008 -0.0011 ( 50.48%) -0.7105* C 3 s( 36.08%)p 1.77( 63.85%)d 0.00( 0.06%) f 0.00( 0.01%) 0.0000 0.6007 0.0035 -0.0017 -0.0005 -0.1918 -0.0153 0.0007 0.1117 0.0129 0.0000 -0.7672 -0.0133 0.0074 -0.0046 -0.0008 0.0041 0.0057 -0.0017 -0.0030 0.0021 0.0000 0.0187 0.0131 -0.0048 -0.0037 0.0028 -0.0009 0.0036 -0.0001 0.0002 883. (0.36155) BD*( 2) C 2 - C 3 ( 47.65%) 0.6903* C 2 s( 0.07%)p99.99( 99.88%)d 0.40( 0.03%) f 0.36( 0.02%) -0.0002 -0.0181 -0.0095 -0.0154 -0.0005 -0.5678 0.0039 -0.0099 -0.8211 0.0026 -0.0097 0.0458 -0.0002 0.0027 0.0073 -0.0036 -0.0009 -0.0051 0.0008 -0.0092 0.0012 -0.0087 -0.0020 0.0017 0.0012 -0.0056 -0.0061 0.0012 -0.0022 -0.0116 0.0049 ( 52.35%) -0.7235* C 3 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.03%) f 0.00( 0.02%) 0.0000 0.0016 -0.0001 0.0011 -0.0005 -0.5809 0.0033 -0.0140 -0.8129 0.0037 -0.0167 0.0281 0.0004 -0.0021 -0.0030 -0.0002 0.0021 0.0080 0.0085 0.0090 -0.0063 -0.0014 0.0012 0.0004 0.0000 -0.0057 -0.0075 -0.0016 -0.0005 -0.0105 0.0043 884. (0.02396) BD*( 1) C 2 - C 4 ( 49.37%) 0.7026* C 2 s( 35.25%)p 1.83( 64.60%)d 0.00( 0.13%) f 0.00( 0.01%) 0.0001 -0.5935 0.0149 -0.0065 0.0001 -0.4447 0.0081 -0.0011 0.3525 -0.0070 -0.0025 0.5686 -0.0226 0.0000 0.0225 0.0047 0.0151 0.0126 -0.0176 -0.0089 -0.0044 -0.0012 -0.0005 -0.0004 0.0038 -0.0040 0.0037 0.0014 -0.0079 0.0026 0.0058 ( 50.63%) -0.7116* C 4 s( 35.87%)p 1.79( 64.05%)d 0.00( 0.07%) f 0.00( 0.01%) -0.0001 -0.5989 -0.0030 -0.0009 -0.0004 0.4555 0.0163 -0.0017 -0.3945 -0.0129 0.0003 -0.5263 0.0004 0.0017 0.0126 0.0058 0.0124 0.0093 -0.0111 -0.0082 -0.0039 -0.0002 -0.0083 -0.0029 0.0002 0.0012 -0.0015 -0.0012 0.0069 -0.0029 -0.0043 885. (0.01592) BD*( 1) C 3 - C 5 ( 49.78%) 0.7055* C 3 s( 35.80%)p 1.79( 64.06%)d 0.00( 0.13%) f 0.00( 0.01%) 0.0000 -0.5982 -0.0120 -0.0020 -0.0006 -0.6232 -0.0063 0.0035 0.4356 0.0042 -0.0040 -0.2482 -0.0276 -0.0032 0.0271 0.0075 -0.0016 -0.0061 0.0015 0.0045 -0.0086 -0.0028 0.0193 0.0049 0.0004 -0.0008 0.0001 -0.0022 0.0067 0.0026 0.0081 ( 50.22%) -0.7087* C 5 s( 35.87%)p 1.78( 64.00%)d 0.00( 0.12%) f 0.00( 0.01%) 0.0000 -0.5989 -0.0044 -0.0012 0.0005 0.6197 0.0235 -0.0065 -0.4625 -0.0186 0.0025 0.2021 -0.0181 -0.0039 0.0222 0.0073 -0.0181 -0.0012 0.0129 0.0008 -0.0077 -0.0021 0.0024 0.0065 -0.0005 -0.0013 0.0014 0.0014 -0.0034 -0.0037 -0.0091 886. (0.01630) BD*( 1) C 3 - H 29 ( 39.17%) 0.6259* C 3 s( 28.06%)p 2.56( 71.86%)d 0.00( 0.07%) f 0.00( 0.01%) -0.0004 0.5296 -0.0131 -0.0006 0.0000 -0.4853 0.0127 0.0067 0.3683 -0.0109 -0.0055 0.5891 -0.0072 -0.0092 -0.0125 -0.0019 -0.0153 -0.0081 0.0113 0.0061 0.0035 0.0005 0.0043 0.0013 0.0003 -0.0039 0.0031 0.0017 -0.0062 0.0020 0.0056 ( 60.83%) -0.7799* H 29 s( 99.97%)p 0.00( 0.03%) 0.9999 -0.0014 0.0015 0.0098 -0.0070 -0.0118 887. (0.01614) BD*( 1) C 4 - C 6 ( 49.85%) 0.7060* C 4 s( 35.84%)p 1.79( 64.03%)d 0.00( 0.12%) f 0.00( 0.01%) 0.0000 -0.5985 -0.0068 -0.0120 0.0000 -0.6172 -0.0164 0.0042 0.4659 0.0142 -0.0003 -0.2034 0.0217 0.0007 0.0221 0.0081 -0.0184 -0.0034 0.0126 0.0035 -0.0064 -0.0022 0.0024 0.0075 0.0002 0.0021 -0.0018 -0.0011 0.0027 0.0042 0.0083 ( 50.15%) -0.7082* C 6 s( 35.97%)p 1.78( 63.91%)d 0.00( 0.11%) f 0.00( 0.01%) 0.0000 -0.5997 -0.0050 0.0026 0.0005 0.6025 0.0132 -0.0084 -0.4610 -0.0079 0.0046 0.2496 0.0316 -0.0008 0.0280 0.0057 -0.0046 -0.0056 0.0029 0.0046 -0.0068 -0.0022 0.0113 0.0044 -0.0030 0.0007 -0.0004 0.0016 -0.0049 -0.0033 -0.0071 888. (0.31858) BD*( 2) C 4 - C 6 ( 50.39%) 0.7098* C 4 s( 0.02%)p99.99( 99.93%)d 1.31( 0.03%) f 0.89( 0.02%) 0.0001 0.0007 -0.0080 0.0126 0.0008 0.6130 -0.0099 0.0103 0.7870 -0.0106 0.0147 -0.0601 0.0017 -0.0010 0.0009 0.0032 0.0085 0.0032 0.0088 0.0059 0.0036 0.0083 -0.0022 -0.0004 -0.0006 0.0049 0.0059 -0.0020 0.0008 0.0107 -0.0045 ( 49.61%) -0.7044* C 6 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.03%) f 0.00( 0.02%) 0.0000 -0.0022 0.0010 -0.0004 0.0007 0.6205 -0.0100 0.0109 0.7813 -0.0108 0.0122 -0.0599 0.0004 -0.0001 -0.0015 -0.0015 0.0051 0.0007 0.0046 0.0008 -0.0133 -0.0084 -0.0011 0.0002 -0.0014 0.0051 0.0070 0.0014 0.0014 0.0104 -0.0048 889. (0.01562) BD*( 1) C 4 - H 30 ( 38.80%) 0.6229* C 4 s( 28.22%)p 2.54( 71.70%)d 0.00( 0.07%) f 0.00( 0.01%) -0.0004 0.5311 -0.0072 -0.0120 -0.0003 -0.1836 0.0087 0.0000 0.0798 -0.0071 -0.0003 -0.8225 0.0141 0.0106 -0.0058 0.0035 0.0079 0.0037 -0.0033 -0.0015 0.0022 -0.0007 0.0210 0.0094 -0.0082 -0.0042 0.0014 -0.0014 0.0036 0.0005 0.0026 ( 61.20%) -0.7823* H 30 s( 99.97%)p 0.00( 0.03%) 0.9999 -0.0001 0.0016 0.0040 -0.0015 0.0163 890. (0.01515) BD*( 1) C 5 - C 7 ( 49.92%) 0.7065* C 5 s( 35.64%)p 1.80( 64.21%)d 0.00( 0.13%) f 0.00( 0.01%) 0.0000 -0.5969 -0.0071 -0.0008 0.0002 -0.4652 -0.0273 0.0015 0.3784 0.0214 -0.0041 0.5303 -0.0032 -0.0022 0.0100 0.0046 0.0214 0.0053 -0.0188 -0.0044 -0.0004 -0.0014 -0.0186 0.0026 -0.0004 -0.0019 0.0025 0.0014 -0.0082 0.0027 0.0068 ( 50.08%) -0.7077* C 7 s( 35.63%)p 1.80( 64.25%)d 0.00( 0.11%) f 0.00( 0.01%) 0.0000 -0.5969 -0.0059 -0.0009 0.0003 0.4213 -0.0016 -0.0046 -0.3739 -0.0004 0.0008 -0.5691 -0.0358 0.0038 0.0216 0.0031 0.0164 0.0083 -0.0135 -0.0075 -0.0041 -0.0005 0.0008 -0.0038 -0.0024 0.0045 -0.0052 -0.0005 0.0059 -0.0023 -0.0045 891. (0.33230) BD*( 2) C 5 - C 7 ( 49.68%) 0.7049* C 5 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.03%) f 0.00( 0.02%) -0.0001 0.0055 -0.0005 -0.0011 -0.0004 -0.6031 0.0118 -0.0101 -0.7957 0.0145 -0.0127 0.0447 -0.0014 0.0026 -0.0002 -0.0005 0.0093 0.0049 0.0095 0.0077 -0.0008 -0.0035 -0.0014 -0.0007 0.0012 -0.0045 -0.0057 0.0007 -0.0017 -0.0113 0.0047 ( 50.32%) -0.7093* C 7 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.03%) f 0.00( 0.02%) 0.0000 0.0038 0.0003 -0.0014 -0.0004 -0.6139 0.0110 -0.0078 -0.7865 0.0143 -0.0130 0.0583 -0.0012 0.0009 0.0021 0.0028 0.0002 -0.0029 0.0014 -0.0026 0.0127 0.0101 0.0007 0.0003 0.0013 -0.0056 -0.0075 0.0005 -0.0016 -0.0096 0.0036 892. (0.01329) BD*( 1) C 5 - H 36 ( 39.14%) 0.6256* C 5 s( 28.43%)p 2.51( 71.48%)d 0.00( 0.07%) f 0.00( 0.02%) 0.0004 -0.5331 0.0089 0.0019 -0.0007 -0.1813 0.0047 0.0028 0.0876 -0.0022 -0.0002 -0.8209 0.0194 0.0060 -0.0119 0.0006 -0.0066 -0.0040 0.0042 0.0020 0.0031 -0.0005 -0.0192 -0.0070 -0.0083 -0.0027 -0.0004 -0.0030 0.0093 0.0008 0.0029 ( 60.86%) -0.7802* H 36 s( 99.95%)p 0.00( 0.05%) -0.9998 0.0008 -0.0010 0.0043 -0.0021 0.0214 893. (0.01519) BD*( 1) C 6 - C 7 ( 50.02%) 0.7072* C 6 s( 35.52%)p 1.81( 64.32%)d 0.00( 0.15%) f 0.00( 0.01%) 0.0000 0.5959 0.0071 0.0008 -0.0002 0.1980 0.0243 0.0001 -0.0965 -0.0185 0.0017 0.7704 0.0151 -0.0037 0.0006 0.0004 0.0037 0.0056 0.0022 -0.0038 -0.0004 0.0007 0.0370 0.0056 0.0078 0.0055 -0.0023 0.0024 -0.0062 -0.0002 -0.0023 ( 49.98%) -0.7070* C 7 s( 35.75%)p 1.79( 64.14%)d 0.00( 0.10%) f 0.00( 0.01%) 0.0000 0.5979 0.0050 0.0003 -0.0004 -0.1544 0.0146 0.0029 0.0655 -0.0139 0.0016 -0.7823 -0.0295 0.0053 -0.0083 0.0014 0.0160 0.0032 -0.0091 -0.0010 0.0028 0.0002 0.0204 0.0122 -0.0093 -0.0018 -0.0001 -0.0013 0.0031 0.0006 0.0018 894. (0.01335) BD*( 1) C 6 - H 37 ( 39.04%) 0.6248* C 6 s( 28.46%)p 2.51( 71.46%)d 0.00( 0.06%) f 0.00( 0.02%) 0.0004 -0.5333 0.0095 -0.0016 -0.0007 -0.4589 0.0131 0.0028 0.4075 -0.0096 -0.0013 0.5810 -0.0139 -0.0024 -0.0019 0.0043 0.0183 0.0062 -0.0141 -0.0057 0.0019 -0.0005 -0.0026 -0.0001 0.0046 -0.0015 0.0031 0.0009 -0.0079 0.0045 0.0084 ( 60.96%) -0.7808* H 37 s( 99.95%)p 0.00( 0.05%) -0.9998 0.0008 -0.0010 0.0113 -0.0105 -0.0154 895. (0.01290) BD*( 1) C 7 - H 28 ( 39.16%) 0.6258* C 7 s( 28.56%)p 2.50( 71.35%)d 0.00( 0.07%) f 0.00( 0.02%) 0.0004 -0.5344 0.0085 0.0012 -0.0007 -0.6481 0.0157 0.0047 0.4856 -0.0112 -0.0018 -0.2392 0.0061 0.0011 0.0091 0.0072 -0.0090 -0.0041 0.0086 0.0032 -0.0028 -0.0021 0.0177 0.0046 -0.0015 -0.0020 0.0011 -0.0020 0.0033 0.0048 0.0117 ( 60.84%) -0.7800* H 28 s( 99.95%)p 0.00( 0.05%) -0.9998 0.0005 -0.0011 0.0164 -0.0126 0.0061 896. (0.05318) BD*( 1)Si 9 - C 13 ( 73.14%) 0.8552*Si 9 s( 29.66%)p 2.36( 69.88%)d 0.01( 0.40%) f 0.00( 0.06%) 0.0000 0.0002 0.5446 0.0061 -0.0020 0.0003 0.5382 -0.0049 0.0032 0.0038 -0.0004 -0.5714 -0.0042 0.0047 -0.0046 0.0000 0.2871 -0.0083 0.0039 -0.0005 -0.0415 0.0042 0.0165 -0.0072 -0.0282 -0.0027 -0.0160 -0.0018 -0.0287 0.0032 0.0009 -0.0040 -0.0109 0.0124 0.0131 0.0089 0.0093 ( 26.86%) -0.5182* C 13 s( 30.99%)p 2.22( 68.79%)d 0.01( 0.20%) f 0.00( 0.01%) -0.0002 0.5559 0.0288 -0.0080 -0.0001 -0.5169 -0.0317 0.0050 0.5970 0.0322 -0.0054 -0.2493 -0.0114 0.0016 -0.0341 0.0042 0.0136 0.0004 -0.0180 -0.0013 -0.0099 0.0011 -0.0143 -0.0029 0.0013 0.0001 -0.0004 0.0003 0.0051 0.0099 0.0049 897. (0.05333) BD*( 1)Si 9 - C 38 ( 72.98%) 0.8543*Si 9 s( 29.98%)p 2.32( 69.56%)d 0.01( 0.40%) f 0.00( 0.06%) 0.0000 0.0003 0.5475 -0.0032 0.0056 -0.0004 -0.6660 -0.0037 -0.0034 -0.0044 0.0001 0.1346 -0.0051 0.0014 0.0008 0.0001 0.4834 -0.0098 0.0069 0.0008 -0.0038 -0.0026 -0.0494 0.0002 0.0033 -0.0083 0.0376 0.0024 -0.0017 0.0023 0.0008 0.0001 -0.0052 -0.0221 -0.0064 -0.0012 -0.0069 ( 27.02%) -0.5198* C 38 s( 31.07%)p 2.21( 68.71%)d 0.01( 0.21%) f 0.00( 0.01%) -0.0002 0.5566 0.0292 -0.0049 0.0000 0.6827 0.0396 -0.0095 -0.0642 -0.0036 0.0003 -0.4635 -0.0218 0.0045 -0.0050 0.0009 -0.0369 0.0048 0.0026 0.0012 0.0256 0.0007 -0.0001 0.0020 0.0072 0.0037 0.0011 -0.0081 0.0012 0.0027 -0.0014 898. (0.03243) BD*( 1)Si 9 - H 49 ( 60.58%) 0.7783*Si 9 s( 27.29%)p 2.64( 71.98%)d 0.02( 0.66%) f 0.00( 0.07%) 0.0000 -0.0009 0.5224 -0.0092 -0.0004 -0.0001 -0.1888 0.0012 -0.0033 0.0012 -0.0001 -0.0974 0.0087 -0.0040 0.0031 0.0000 -0.8212 -0.0045 0.0085 0.0040 0.0045 -0.0065 0.0329 0.0010 0.0264 0.0105 0.0026 -0.0002 0.0679 0.0046 -0.0043 -0.0023 0.0065 0.0072 -0.0022 -0.0233 -0.0026 ( 39.42%) -0.6279* H 49 s( 99.81%)p 0.00( 0.19%) 0.9990 -0.0036 0.0001 0.0096 0.0078 0.0417 899. (0.01047) BD*( 1) C 11 - C 26 ( 50.32%) 0.7094* C 11 s( 27.82%)p 2.59( 72.04%)d 0.00( 0.12%) f 0.00( 0.01%) 0.0000 0.5269 -0.0246 -0.0019 -0.0003 -0.1752 0.0011 0.0010 0.8065 0.0238 -0.0026 0.1965 -0.0092 -0.0081 -0.0099 -0.0038 -0.0067 -0.0003 0.0211 0.0034 -0.0210 -0.0100 -0.0064 -0.0064 -0.0045 -0.0031 -0.0024 -0.0037 -0.0018 0.0046 -0.0042 ( 49.68%) -0.7049* C 26 s( 27.96%)p 2.57( 71.97%)d 0.00( 0.06%) f 0.00( 0.00%) 0.0001 0.5286 0.0140 -0.0023 0.0001 0.1664 0.0065 0.0046 -0.7917 -0.0032 0.0086 -0.2542 -0.0207 -0.0043 -0.0067 -0.0015 -0.0029 0.0002 0.0030 0.0049 -0.0202 -0.0037 -0.0086 -0.0044 0.0028 0.0000 0.0012 -0.0009 -0.0012 -0.0028 0.0040 900. (0.01107) BD*( 1) C 11 - H 34 ( 39.22%) 0.6262* C 11 s( 23.12%)p 3.32( 76.75%)d 0.01( 0.13%) f 0.00( 0.01%) 0.0002 -0.4807 -0.0012 -0.0092 -0.0002 -0.8651 -0.0087 -0.0103 0.1333 0.0033 -0.0032 -0.0316 0.0077 0.0036 0.0048 0.0038 -0.0162 0.0030 -0.0007 0.0020 -0.0241 -0.0115 0.0149 0.0052 0.0021 0.0056 0.0016 0.0013 -0.0006 -0.0055 0.0038 ( 60.78%) -0.7796* H 34 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0019 0.0000 0.0187 -0.0045 0.0011 901. (0.00834) BD*( 1) C 11 - H 35 ( 38.42%) 0.6199* C 11 s( 24.98%)p 3.00( 74.90%)d 0.00( 0.12%) f 0.00( 0.01%) -0.0001 0.4996 -0.0106 0.0092 -0.0001 -0.2786 0.0000 0.0002 -0.1928 -0.0031 0.0023 -0.7963 -0.0019 -0.0131 0.0033 0.0027 0.0190 0.0047 0.0061 0.0041 0.0077 0.0012 0.0233 0.0097 -0.0041 -0.0065 -0.0040 0.0012 0.0001 0.0022 -0.0016 ( 61.58%) -0.7847* H 35 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0015 0.0000 0.0053 0.0053 0.0168 902. (0.01362) BD*( 1) C 12 - H 24 ( 38.72%) 0.6222* C 12 s( 21.90%)p 3.56( 77.94%)d 0.01( 0.16%) f 0.00( 0.01%) -0.0001 0.4679 -0.0009 0.0092 0.0003 -0.8566 -0.0056 -0.0084 0.2072 0.0002 0.0080 -0.0491 0.0091 0.0025 -0.0093 -0.0045 0.0188 -0.0026 -0.0018 0.0013 0.0290 0.0074 -0.0141 -0.0042 0.0027 0.0040 -0.0027 0.0013 -0.0002 -0.0048 0.0023 ( 61.28%) -0.7828* H 24 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0021 0.0003 0.0174 -0.0015 0.0005 903. (0.01066) BD*( 1) C 12 - H 25 ( 38.38%) 0.6195* C 12 s( 24.64%)p 3.05( 75.23%)d 0.01( 0.12%) f 0.00( 0.01%) 0.0002 -0.4962 0.0112 -0.0059 0.0001 -0.1692 0.0004 0.0011 0.2276 -0.0044 -0.0042 -0.8196 -0.0021 -0.0110 0.0120 0.0010 -0.0147 -0.0012 0.0160 0.0027 0.0016 -0.0007 -0.0228 -0.0097 -0.0048 -0.0039 0.0055 0.0007 -0.0007 0.0022 -0.0016 ( 61.62%) -0.7850* H 25 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0017 -0.0002 0.0006 -0.0055 0.0171 904. (0.01617) BD*( 1) C 12 - C 27 ( 49.71%) 0.7051* C 12 s( 29.37%)p 2.40( 70.49%)d 0.00( 0.14%) f 0.00( 0.01%) 0.0000 -0.5415 0.0224 0.0028 0.0003 -0.4671 -0.0114 0.0038 -0.6533 -0.0224 -0.0012 0.2430 -0.0063 -0.0094 -0.0236 -0.0068 0.0189 0.0010 0.0172 0.0035 0.0042 0.0046 0.0037 0.0058 -0.0055 -0.0027 0.0025 -0.0015 0.0045 0.0057 -0.0029 ( 50.29%) -0.7091* C 27 s( 27.63%)p 2.62( 72.30%)d 0.00( 0.07%) f 0.00( 0.00%) -0.0001 -0.5254 0.0145 0.0019 0.0000 0.4631 0.0093 0.0012 0.6343 0.0000 -0.0100 -0.3250 -0.0205 -0.0043 -0.0193 -0.0037 0.0060 0.0024 0.0043 0.0054 0.0101 0.0000 0.0086 0.0037 0.0028 -0.0007 -0.0005 0.0003 0.0008 -0.0049 0.0012 905. (0.02175) BD*( 1) C 13 - C 14 ( 49.70%) 0.7050* C 13 s( 34.50%)p 1.89( 65.33%)d 0.00( 0.16%) f 0.00( 0.01%) 0.0001 -0.5867 0.0265 -0.0077 -0.0002 -0.3559 0.0068 0.0005 0.4689 -0.0132 -0.0018 0.5531 -0.0232 -0.0022 0.0253 0.0066 0.0165 0.0106 -0.0164 -0.0139 0.0049 0.0020 -0.0008 0.0007 0.0027 -0.0035 0.0060 -0.0026 -0.0071 0.0051 0.0028 ( 50.30%) -0.7092* C 14 s( 36.48%)p 1.74( 63.46%)d 0.00( 0.06%) f 0.00( 0.01%) 0.0000 -0.6039 -0.0049 0.0031 0.0007 0.3722 0.0201 -0.0035 -0.4861 -0.0198 0.0055 -0.5088 -0.0008 0.0026 0.0105 0.0072 0.0063 0.0076 -0.0101 -0.0103 0.0031 0.0015 -0.0100 -0.0003 0.0009 0.0006 -0.0019 0.0010 0.0073 -0.0031 -0.0016 906. (0.35035) BD*( 2) C 13 - C 14 ( 47.38%) 0.6883* C 13 s( 0.03%)p99.99( 99.92%)d 0.71( 0.02%) f 0.68( 0.02%) 0.0001 0.0142 -0.0003 0.0119 0.0003 -0.7617 0.0084 -0.0113 -0.6432 0.0070 -0.0089 0.0702 -0.0027 0.0016 -0.0002 0.0022 0.0028 0.0025 0.0014 0.0006 0.0015 -0.0147 0.0021 -0.0004 0.0020 -0.0067 -0.0066 -0.0018 -0.0025 -0.0057 0.0100 ( 52.62%) -0.7254* C 14 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.02%) f 0.00( 0.02%) 0.0000 0.0019 0.0033 -0.0012 0.0005 -0.7485 0.0045 -0.0092 -0.6580 0.0066 -0.0099 0.0787 -0.0016 0.0011 -0.0006 -0.0015 -0.0081 -0.0073 -0.0044 -0.0074 0.0004 0.0045 0.0021 0.0003 0.0020 -0.0053 -0.0044 0.0003 -0.0024 -0.0070 0.0095 907. (0.02368) BD*( 1) C 13 - C 15 ( 49.43%) 0.7031* C 13 s( 34.38%)p 1.90( 65.46%)d 0.00( 0.15%) f 0.00( 0.02%) 0.0001 -0.5858 0.0246 -0.0005 0.0000 -0.1536 -0.0015 0.0013 0.0826 0.0047 0.0002 -0.7894 0.0311 0.0020 0.0124 -0.0022 -0.0181 -0.0076 0.0086 0.0065 0.0007 -0.0014 -0.0229 -0.0167 -0.0106 -0.0029 -0.0009 0.0003 0.0055 0.0016 0.0018 ( 50.57%) -0.7111* C 15 s( 36.11%)p 1.77( 63.83%)d 0.00( 0.06%) f 0.00( 0.01%) 0.0000 -0.6009 -0.0061 -0.0021 -0.0005 0.1867 0.0139 0.0007 -0.1129 -0.0126 0.0001 0.7682 0.0133 -0.0006 0.0045 -0.0003 -0.0044 -0.0052 0.0010 0.0029 0.0009 -0.0005 -0.0175 -0.0133 0.0045 0.0047 -0.0025 0.0005 -0.0050 0.0002 -0.0007 908. (0.01792) BD*( 1) C 14 - C 16 ( 50.07%) 0.7076* C 14 s( 35.58%)p 1.81( 64.28%)d 0.00( 0.13%) f 0.00( 0.01%) 0.0000 0.5964 0.0092 0.0021 0.0002 0.5227 0.0168 -0.0041 -0.5668 -0.0197 0.0034 0.2176 -0.0180 -0.0030 -0.0215 -0.0082 0.0179 0.0021 -0.0185 -0.0028 -0.0003 -0.0007 -0.0050 -0.0067 -0.0017 -0.0015 0.0016 0.0005 -0.0032 -0.0081 -0.0062 ( 49.93%) -0.7066* C 16 s( 35.93%)p 1.78( 63.95%)d 0.00( 0.11%) f 0.00( 0.01%) 0.0000 0.5994 0.0051 0.0014 -0.0004 -0.5231 -0.0114 0.0042 0.5438 0.0087 -0.0064 -0.2624 -0.0323 0.0017 -0.0284 -0.0082 0.0037 0.0052 -0.0034 -0.0054 -0.0025 -0.0004 -0.0117 -0.0041 0.0028 -0.0006 0.0004 -0.0005 0.0052 0.0063 0.0054 909. (0.01605) BD*( 1) C 14 - H 19 ( 39.26%) 0.6266* C 14 s( 27.89%)p 2.58( 72.04%)d 0.00( 0.06%) f 0.00( 0.02%) -0.0004 0.5280 -0.0116 0.0007 0.0006 -0.1625 0.0052 0.0030 0.0872 -0.0038 -0.0011 -0.8282 0.0211 0.0018 0.0046 0.0035 0.0086 0.0029 -0.0072 -0.0012 0.0014 0.0006 0.0161 0.0110 -0.0083 -0.0036 -0.0005 0.0006 0.0087 0.0014 0.0018 ( 60.74%) -0.7794* H 19 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0013 0.0012 0.0043 -0.0024 0.0208 910. (0.01854) BD*( 1) C 15 - C 17 ( 50.17%) 0.7083* C 15 s( 35.75%)p 1.79( 64.13%)d 0.00( 0.11%) f 0.00( 0.01%) 0.0000 0.5977 0.0063 0.0113 0.0000 0.5178 0.0068 0.0001 -0.5520 -0.0034 0.0032 0.2597 0.0301 -0.0010 -0.0280 -0.0084 0.0039 0.0052 -0.0032 -0.0061 -0.0027 0.0002 -0.0124 -0.0061 -0.0027 0.0012 -0.0005 0.0006 -0.0057 -0.0056 -0.0055 ( 49.83%) -0.7059* C 17 s( 36.26%)p 1.75( 63.62%)d 0.00( 0.11%) f 0.00( 0.01%) 0.0000 0.6021 0.0055 -0.0028 -0.0006 -0.5317 -0.0189 0.0042 0.5534 0.0232 -0.0069 -0.2143 0.0179 0.0042 -0.0237 -0.0073 0.0153 0.0020 -0.0140 -0.0032 -0.0006 -0.0007 -0.0031 -0.0063 0.0003 0.0017 -0.0024 -0.0003 0.0033 0.0066 0.0058 911. (0.30482) BD*( 2) C 15 - C 17 ( 50.84%) 0.7130* C 15 s( 0.02%)p99.99( 99.93%)d 1.20( 0.03%) f 0.74( 0.02%) 0.0000 0.0005 0.0068 -0.0140 -0.0008 0.7456 -0.0114 0.0118 0.6602 -0.0120 0.0099 -0.0838 0.0018 -0.0007 0.0002 -0.0021 -0.0064 -0.0007 -0.0029 0.0003 0.0101 0.0110 0.0035 -0.0012 -0.0017 0.0062 0.0060 0.0014 0.0014 0.0060 -0.0078 ( 49.16%) -0.7012* C 17 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.03%) f 0.00( 0.02%) 0.0000 0.0019 -0.0017 0.0003 -0.0007 0.7359 -0.0092 0.0102 0.6706 -0.0109 0.0107 -0.0887 0.0015 -0.0015 -0.0020 0.0000 -0.0089 -0.0033 -0.0090 -0.0044 -0.0076 -0.0061 0.0026 0.0006 -0.0012 0.0056 0.0045 -0.0001 0.0024 0.0076 -0.0098 912. (0.01651) BD*( 1) C 15 - H 20 ( 38.96%) 0.6242* C 15 s( 28.09%)p 2.56( 71.83%)d 0.00( 0.07%) f 0.00( 0.01%) 0.0004 -0.5298 0.0093 0.0124 0.0003 0.3736 -0.0101 -0.0040 -0.4946 0.0124 0.0039 -0.5776 0.0069 0.0084 0.0141 0.0015 0.0099 0.0073 -0.0146 -0.0089 0.0033 0.0013 -0.0078 -0.0013 0.0005 0.0025 -0.0041 0.0019 0.0059 -0.0055 -0.0029 ( 61.04%) -0.7813* H 20 s( 99.97%)p 0.00( 0.03%) -0.9999 0.0004 -0.0017 -0.0073 0.0100 0.0119 913. (0.01531) BD*( 1) C 16 - C 18 ( 49.97%) 0.7069* C 16 s( 35.59%)p 1.81( 64.27%)d 0.00( 0.13%) f 0.00( 0.01%) 0.0000 -0.5965 -0.0069 -0.0009 0.0001 -0.1845 -0.0218 0.0028 0.1049 0.0217 -0.0003 -0.7723 -0.0171 0.0046 0.0004 0.0001 -0.0036 -0.0058 -0.0040 0.0044 -0.0004 -0.0003 -0.0338 -0.0089 -0.0070 -0.0055 0.0025 0.0000 0.0062 0.0008 0.0011 ( 50.03%) -0.7073* C 18 s( 35.73%)p 1.80( 64.15%)d 0.00( 0.11%) f 0.00( 0.01%) 0.0000 -0.5977 -0.0062 -0.0012 0.0003 0.1503 -0.0123 0.0004 -0.0627 0.0167 0.0016 0.7834 0.0286 -0.0056 0.0078 -0.0015 -0.0162 -0.0025 0.0113 0.0006 -0.0013 0.0000 -0.0231 -0.0113 0.0097 0.0028 0.0013 -0.0002 -0.0033 -0.0011 -0.0013 914. (0.32224) BD*( 2) C 16 - C 18 ( 49.28%) 0.7020* C 16 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.03%) f 0.00( 0.02%) 0.0000 -0.0017 0.0006 0.0007 0.0004 -0.7391 0.0140 -0.0131 -0.6671 0.0127 -0.0109 0.0872 -0.0022 0.0029 -0.0007 -0.0013 -0.0084 -0.0079 -0.0068 -0.0063 0.0070 0.0022 0.0029 0.0009 0.0021 -0.0058 -0.0056 -0.0020 -0.0026 -0.0065 0.0092 ( 50.72%) -0.7122* C 18 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.03%) f 0.00( 0.02%) 0.0000 -0.0011 0.0000 0.0011 0.0005 -0.7377 0.0136 -0.0124 -0.6687 0.0121 -0.0092 0.0872 -0.0019 0.0007 0.0005 -0.0001 0.0040 0.0065 0.0049 0.0062 0.0114 0.0062 -0.0020 -0.0013 0.0019 -0.0065 -0.0056 0.0010 -0.0024 -0.0057 0.0088 915. (0.01356) BD*( 1) C 16 - H 21 ( 39.18%) 0.6260* C 16 s( 28.43%)p 2.51( 71.48%)d 0.00( 0.07%) f 0.00( 0.02%) -0.0004 0.5331 -0.0094 -0.0024 0.0005 0.3795 -0.0093 -0.0025 -0.4963 0.0122 0.0048 -0.5693 0.0134 0.0034 0.0012 -0.0040 -0.0165 -0.0053 0.0181 0.0067 -0.0020 -0.0012 -0.0012 0.0011 -0.0046 0.0005 -0.0036 0.0023 0.0072 -0.0080 -0.0048 ( 60.82%) -0.7799* H 21 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0007 0.0012 -0.0097 0.0128 0.0148 916. (0.01559) BD*( 1) C 17 - C 18 ( 50.08%) 0.7077* C 17 s( 35.28%)p 1.83( 64.54%)d 0.00( 0.16%) f 0.00( 0.02%) 0.0000 0.5940 0.0070 0.0013 -0.0002 0.3762 0.0233 -0.0027 -0.4832 -0.0240 0.0012 -0.5189 0.0046 0.0029 -0.0100 -0.0044 -0.0184 -0.0048 0.0264 0.0050 -0.0036 -0.0012 0.0183 -0.0023 0.0005 0.0016 -0.0031 0.0019 0.0082 -0.0073 -0.0039 ( 49.92%) -0.7066* C 18 s( 35.78%)p 1.79( 64.12%)d 0.00( 0.09%) f 0.00( 0.01%) 0.0000 0.5981 0.0046 0.0005 -0.0004 -0.3479 0.0026 0.0005 0.4556 0.0020 -0.0049 0.5580 0.0353 -0.0037 -0.0201 -0.0036 -0.0110 -0.0073 0.0149 0.0090 -0.0033 -0.0017 -0.0010 0.0035 0.0017 -0.0037 0.0052 -0.0019 -0.0054 0.0043 0.0024 917. (0.01373) BD*( 1) C 17 - H 22 ( 39.10%) 0.6253* C 17 s( 28.40%)p 2.52( 71.52%)d 0.00( 0.06%) f 0.00( 0.02%) 0.0004 -0.5328 0.0099 -0.0012 -0.0008 -0.1787 0.0046 -0.0001 0.0890 -0.0045 -0.0006 -0.8215 0.0207 0.0030 -0.0116 -0.0003 -0.0046 -0.0047 0.0027 0.0029 -0.0020 -0.0004 -0.0195 -0.0081 -0.0086 -0.0036 -0.0008 0.0005 0.0095 0.0018 0.0024 ( 60.90%) -0.7804* H 22 s( 99.95%)p 0.00( 0.05%) -0.9998 0.0009 -0.0010 0.0043 -0.0014 0.0212 918. (0.01303) BD*( 1) C 18 - H 23 ( 39.23%) 0.6263* C 18 s( 28.44%)p 2.51( 71.48%)d 0.00( 0.07%) f 0.00( 0.02%) 0.0004 -0.5332 0.0085 0.0017 -0.0007 -0.5574 0.0132 0.0022 0.5829 -0.0145 -0.0042 -0.2527 0.0058 0.0018 0.0092 0.0074 -0.0082 -0.0033 0.0118 0.0037 -0.0002 0.0002 0.0168 0.0045 -0.0015 -0.0022 0.0010 -0.0013 0.0038 0.0097 0.0078 ( 60.77%) -0.7796* H 23 s( 99.95%)p 0.00( 0.05%) -0.9998 0.0005 -0.0012 0.0143 -0.0148 0.0064 919. (0.01625) BD*( 1) C 26 - C 27 ( 50.39%) 0.7099* C 26 s( 26.38%)p 2.79( 73.54%)d 0.00( 0.08%) f 0.00( 0.00%) 0.0002 0.5135 0.0084 -0.0023 0.0000 0.0562 0.0040 0.0030 0.0811 0.0192 0.0065 0.8515 0.0079 -0.0067 0.0006 -0.0004 0.0016 0.0011 -0.0039 0.0019 -0.0027 0.0023 0.0268 0.0068 0.0057 0.0001 -0.0018 -0.0008 -0.0013 -0.0026 0.0023 ( 49.61%) -0.7043* C 27 s( 26.58%)p 2.76( 73.33%)d 0.00( 0.09%) f 0.00( 0.01%) 0.0002 0.5155 -0.0086 -0.0031 0.0002 -0.0326 0.0047 0.0004 0.0123 0.0177 0.0089 -0.8553 -0.0082 0.0065 0.0033 -0.0021 0.0048 0.0004 0.0075 -0.0004 -0.0033 0.0022 0.0267 0.0062 -0.0053 -0.0011 -0.0028 -0.0001 -0.0013 0.0033 -0.0013 920. (0.01414) BD*( 1) C 26 - H 31 ( 39.43%) 0.6280* C 26 s( 23.49%)p 3.25( 76.37%)d 0.01( 0.14%) f 0.00( 0.00%) 0.0002 -0.4846 0.0048 -0.0051 0.0002 -0.5505 0.0110 -0.0037 -0.5611 0.0094 -0.0030 0.3814 -0.0055 0.0021 -0.0263 -0.0014 0.0130 0.0030 0.0168 0.0028 -0.0096 0.0027 0.0125 -0.0001 -0.0024 -0.0009 0.0003 0.0008 0.0031 0.0039 -0.0024 ( 60.57%) -0.7782* H 31 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0020 -0.0002 0.0112 0.0144 -0.0095 921. (0.01682) BD*( 1) C 26 - H 32 ( 40.22%) 0.6342* C 26 s( 22.16%)p 3.50( 77.68%)d 0.01( 0.15%) f 0.00( 0.00%) -0.0001 0.4705 -0.0150 -0.0008 0.0002 -0.8151 0.0084 -0.0044 0.2226 0.0038 0.0024 -0.2506 -0.0047 -0.0008 -0.0061 -0.0035 0.0098 0.0045 -0.0051 -0.0005 0.0324 0.0001 -0.0153 -0.0013 0.0036 0.0016 -0.0004 -0.0011 0.0002 -0.0022 0.0030 ( 59.78%) -0.7732* H 32 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0027 0.0002 0.0183 -0.0065 0.0072 922. (0.01602) BD*( 1) C 27 - H 33 ( 39.86%) 0.6314* C 27 s( 22.37%)p 3.46( 77.49%)d 0.01( 0.14%) f 0.00( 0.00%) 0.0001 -0.4727 -0.0156 0.0010 -0.0001 -0.8385 0.0060 -0.0053 0.0931 -0.0082 -0.0012 -0.2510 -0.0020 -0.0014 0.0188 -0.0027 -0.0132 -0.0037 0.0000 0.0008 -0.0250 -0.0040 0.0159 0.0009 0.0036 0.0018 0.0004 -0.0014 0.0007 -0.0039 0.0014 ( 60.14%) -0.7755* H 33 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0027 -0.0003 0.0195 -0.0006 0.0067 923. (0.01382) BD*( 1) C 27 - H 50 ( 39.34%) 0.6272* C 27 s( 23.42%)p 3.26( 76.44%)d 0.01( 0.14%) f 0.00( 0.00%) 0.0002 -0.4839 -0.0044 -0.0056 0.0002 0.2817 -0.0077 0.0022 -0.7661 0.0129 -0.0039 -0.3128 0.0042 -0.0012 0.0258 -0.0006 0.0043 0.0014 -0.0176 -0.0031 0.0126 0.0041 0.0152 0.0008 0.0024 0.0006 0.0007 0.0014 0.0023 -0.0040 0.0029 ( 60.66%) -0.7788* H 50 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0019 -0.0002 -0.0046 0.0187 0.0079 924. (0.02151) BD*( 1) C 38 - C 39 ( 49.62%) 0.7044* C 38 s( 34.41%)p 1.90( 65.39%)d 0.01( 0.18%) f 0.00( 0.02%) 0.0001 -0.5860 0.0257 -0.0032 0.0000 0.3124 -0.0006 0.0037 0.6657 -0.0265 -0.0036 -0.3352 0.0064 -0.0018 -0.0222 -0.0116 0.0217 0.0039 0.0201 0.0116 0.0075 0.0057 0.0083 0.0026 0.0093 0.0008 -0.0028 0.0040 -0.0089 -0.0057 -0.0045 ( 50.38%) -0.7098* C 39 s( 36.27%)p 1.76( 63.68%)d 0.00( 0.05%) f 0.00( 0.01%) -0.0001 -0.6022 -0.0061 -0.0044 0.0002 -0.3429 -0.0191 0.0021 -0.6300 -0.0071 0.0000 0.3488 0.0132 0.0008 -0.0070 -0.0075 0.0047 0.0045 0.0083 0.0089 0.0080 0.0073 0.0045 0.0047 -0.0052 -0.0015 0.0013 -0.0019 0.0074 0.0032 -0.0006 925. (0.34930) BD*( 2) C 38 - C 39 ( 47.75%) 0.6910* C 38 s( 0.02%)p99.99( 99.93%)d 1.53( 0.03%) f 1.49( 0.02%) -0.0001 -0.0112 -0.0057 -0.0025 0.0002 -0.5581 0.0060 -0.0089 -0.1576 0.0019 -0.0025 -0.8140 0.0130 -0.0127 0.0016 0.0051 -0.0004 0.0051 0.0004 0.0042 -0.0013 0.0058 0.0012 -0.0120 0.0024 0.0125 0.0031 0.0068 0.0045 0.0009 0.0024 ( 52.25%) -0.7229* C 39 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.03%) f 0.00( 0.02%) 0.0000 0.0005 0.0029 0.0000 0.0001 -0.5449 0.0020 -0.0082 -0.1594 0.0036 -0.0026 -0.8227 0.0066 -0.0149 -0.0051 -0.0058 0.0028 0.0005 -0.0089 -0.0079 0.0036 0.0001 -0.0016 0.0052 0.0016 0.0115 0.0042 0.0054 0.0031 0.0012 0.0008 926. (0.02175) BD*( 1) C 38 - C 40 ( 49.62%) 0.7044* C 38 s( 34.39%)p 1.90( 65.41%)d 0.01( 0.18%) f 0.00( 0.02%) 0.0000 -0.5859 0.0253 -0.0019 0.0000 0.3480 -0.0028 0.0035 -0.7239 0.0272 0.0040 -0.0905 -0.0015 -0.0021 0.0284 0.0131 0.0140 -0.0003 -0.0074 -0.0062 0.0086 0.0078 0.0170 0.0078 0.0032 -0.0033 0.0089 -0.0023 0.0048 -0.0093 0.0037 ( 50.38%) -0.7098* C 40 s( 36.24%)p 1.76( 63.70%)d 0.00( 0.05%) f 0.00( 0.01%) -0.0001 -0.6020 -0.0054 -0.0044 0.0003 -0.3777 -0.0194 0.0027 0.6929 0.0098 -0.0005 0.1171 0.0101 0.0008 0.0096 0.0093 0.0026 0.0017 -0.0010 -0.0022 0.0088 0.0082 0.0078 0.0081 -0.0019 0.0024 -0.0049 0.0004 -0.0049 0.0060 0.0011 927. (0.01778) BD*( 1) C 39 - C 41 ( 50.05%) 0.7075* C 39 s( 35.67%)p 1.80( 64.19%)d 0.00( 0.13%) f 0.00( 0.01%) 0.0000 0.5971 0.0114 0.0017 0.0003 -0.6699 -0.0126 0.0043 0.0370 -0.0227 -0.0025 0.4369 0.0131 -0.0015 -0.0135 0.0001 -0.0219 -0.0086 0.0095 0.0004 0.0201 0.0073 -0.0029 0.0004 -0.0073 -0.0028 -0.0003 0.0070 0.0018 -0.0021 0.0005 ( 49.95%) -0.7068* C 41 s( 35.96%)p 1.78( 63.91%)d 0.00( 0.11%) f 0.00( 0.01%) 0.0000 0.5997 0.0048 0.0020 -0.0004 0.6696 0.0200 -0.0067 -0.0825 -0.0276 -0.0003 -0.4274 -0.0078 0.0042 0.0046 -0.0034 -0.0274 -0.0053 -0.0045 0.0026 0.0161 0.0058 -0.0029 -0.0003 0.0072 0.0019 0.0006 -0.0070 0.0011 0.0016 -0.0025 928. (0.01588) BD*( 1) C 39 - H 42 ( 39.09%) 0.6252* C 39 s( 28.03%)p 2.57( 71.90%)d 0.00( 0.07%) f 0.00( 0.01%) -0.0003 0.5292 -0.0144 -0.0059 0.0000 0.3669 -0.0099 -0.0059 -0.7581 0.0140 0.0121 -0.0958 0.0045 0.0016 -0.0166 -0.0066 -0.0046 0.0024 0.0042 0.0022 -0.0119 -0.0053 -0.0116 -0.0038 0.0023 -0.0022 0.0058 -0.0016 0.0036 -0.0062 0.0017 ( 60.91%) -0.7805* H 42 s( 99.97%)p 0.00( 0.03%) 0.9999 -0.0006 0.0015 -0.0073 0.0147 0.0014 929. (0.01769) BD*( 1) C 40 - C 43 ( 50.05%) 0.7075* C 40 s( 35.82%)p 1.79( 64.03%)d 0.00( 0.13%) f 0.00( 0.01%) 0.0000 0.5984 0.0114 0.0023 0.0003 -0.6708 -0.0140 0.0042 0.0808 0.0251 0.0021 0.4277 0.0052 -0.0020 0.0074 -0.0024 -0.0256 -0.0082 -0.0038 0.0019 0.0217 0.0070 0.0013 -0.0001 -0.0066 -0.0015 -0.0019 0.0075 -0.0029 -0.0012 0.0022 ( 49.95%) -0.7067* C 43 s( 36.04%)p 1.77( 63.83%)d 0.00( 0.11%) f 0.00( 0.01%) 0.0000 0.6003 0.0052 0.0020 -0.0004 0.6681 0.0189 -0.0066 -0.0345 0.0242 0.0014 -0.4352 -0.0172 0.0038 -0.0121 0.0021 -0.0248 -0.0061 0.0058 -0.0007 0.0150 0.0061 -0.0063 0.0008 0.0068 0.0022 0.0016 -0.0078 0.0001 0.0017 -0.0004 930. (0.31657) BD*( 2) C 40 - C 43 ( 50.67%) 0.7118* C 40 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.03%) f 0.00( 0.02%) 0.0000 -0.0001 -0.0016 0.0006 -0.0002 0.5439 -0.0089 0.0110 0.1571 -0.0032 0.0050 0.8236 -0.0139 0.0177 -0.0053 -0.0030 -0.0027 -0.0037 -0.0056 -0.0014 -0.0016 -0.0043 0.0081 0.0086 -0.0032 -0.0109 -0.0017 -0.0060 -0.0051 -0.0009 -0.0028 ( 49.33%) -0.7024* C 43 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.03%) f 0.00( 0.02%) 0.0000 0.0001 -0.0001 -0.0002 0.0000 0.5444 -0.0092 0.0109 0.1574 -0.0031 0.0033 0.8232 -0.0130 0.0156 -0.0047 -0.0005 0.0057 0.0032 -0.0093 -0.0033 0.0059 0.0044 -0.0049 -0.0055 -0.0012 -0.0121 -0.0046 -0.0058 -0.0032 -0.0014 -0.0004 931. (0.01631) BD*( 1) C 40 - H 44 ( 39.35%) 0.6273* C 40 s( 27.89%)p 2.58( 72.03%)d 0.00( 0.07%) f 0.00( 0.01%) 0.0003 -0.5279 0.0140 0.0065 0.0000 -0.3306 0.0096 0.0049 -0.6979 0.0124 0.0112 0.3514 -0.0081 -0.0065 -0.0130 -0.0066 0.0090 0.0000 0.0139 0.0059 0.0103 0.0045 0.0061 0.0011 -0.0060 -0.0008 0.0018 -0.0022 0.0061 0.0037 0.0022 ( 60.65%) -0.7788* H 44 s( 99.97%)p 0.00( 0.03%) -0.9999 0.0006 -0.0015 0.0063 0.0135 -0.0068 932. (0.01520) BD*( 1) C 41 - C 45 ( 50.02%) 0.7072* C 41 s( 35.52%)p 1.81( 64.33%)d 0.00( 0.14%) f 0.00( 0.01%) 0.0000 0.5959 0.0074 0.0015 -0.0001 -0.3746 -0.0285 0.0037 0.6996 0.0089 -0.0036 0.1109 0.0171 -0.0014 -0.0175 -0.0065 0.0002 -0.0013 0.0005 0.0034 -0.0264 -0.0005 -0.0183 -0.0021 -0.0030 0.0027 -0.0062 0.0019 -0.0059 0.0066 0.0001 ( 49.98%) -0.7070* C 45 s( 35.73%)p 1.80( 64.15%)d 0.00( 0.10%) f 0.00( 0.01%) 0.0000 0.5977 0.0057 0.0017 -0.0002 0.3337 -0.0084 -0.0019 -0.7225 -0.0326 0.0056 -0.0830 0.0119 0.0001 -0.0223 -0.0067 -0.0099 0.0010 0.0074 0.0016 -0.0080 -0.0071 -0.0141 -0.0049 0.0020 -0.0017 0.0067 -0.0022 0.0024 -0.0060 0.0038 933. (0.32485) BD*( 2) C 41 - C 45 ( 49.68%) 0.7048* C 41 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.03%) f 0.00( 0.02%) 0.0000 -0.0004 0.0001 0.0003 0.0000 -0.5445 0.0102 -0.0102 -0.1609 0.0031 -0.0028 -0.8225 0.0155 -0.0149 -0.0075 -0.0047 -0.0002 0.0018 -0.0102 -0.0071 0.0007 0.0023 0.0065 0.0007 0.0020 0.0121 0.0019 0.0055 0.0044 0.0002 0.0021 ( 50.32%) -0.7094* C 45 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.03%) f 0.00( 0.02%) 0.0000 -0.0006 -0.0001 0.0000 0.0000 -0.5453 0.0104 -0.0100 -0.1579 0.0032 -0.0032 -0.8225 0.0161 -0.0147 0.0002 0.0029 -0.0058 -0.0037 0.0039 0.0065 -0.0073 -0.0045 0.0098 0.0041 0.0028 0.0103 0.0043 0.0068 0.0036 0.0024 0.0014 934. (0.01336) BD*( 1) C 41 - H 46 ( 39.15%) 0.6257* C 41 s( 28.47%)p 2.51( 71.44%)d 0.00( 0.07%) f 0.00( 0.02%) -0.0004 0.5335 -0.0095 -0.0035 0.0005 -0.3346 0.0085 0.0034 -0.6894 0.0156 0.0057 0.3561 -0.0088 -0.0031 0.0169 0.0048 0.0049 -0.0035 -0.0132 -0.0049 -0.0110 -0.0025 0.0006 -0.0018 -0.0082 -0.0028 0.0042 -0.0004 0.0082 0.0006 0.0035 ( 60.85%) -0.7800* H 46 s( 99.95%)p 0.00( 0.05%) 0.9998 -0.0009 0.0010 0.0084 0.0180 -0.0092 935. (0.01532) BD*( 1) C 43 - C 45 ( 49.99%) 0.7071* C 43 s( 35.46%)p 1.82( 64.39%)d 0.00( 0.14%) f 0.00( 0.01%) 0.0000 -0.5954 -0.0071 -0.0014 0.0001 0.3400 0.0281 -0.0035 0.6379 0.0038 -0.0032 -0.3467 -0.0193 0.0025 -0.0139 -0.0057 0.0047 0.0032 0.0193 0.0042 0.0245 -0.0003 0.0121 -0.0003 0.0068 0.0017 -0.0018 0.0015 -0.0084 -0.0033 -0.0007 ( 50.01%) -0.7071* C 45 s( 35.65%)p 1.80( 64.23%)d 0.00( 0.10%) f 0.00( 0.01%) 0.0000 -0.5971 -0.0056 -0.0015 0.0003 -0.2983 0.0102 0.0016 -0.6675 -0.0341 0.0055 0.3263 -0.0002 -0.0021 -0.0169 -0.0060 0.0161 0.0010 0.0170 0.0064 0.0057 0.0063 0.0065 0.0024 -0.0065 -0.0006 0.0026 -0.0028 0.0047 0.0038 0.0043 936. (0.01345) BD*( 1) C 43 - H 47 ( 39.18%) 0.6260* C 43 s( 28.45%)p 2.51( 71.46%)d 0.00( 0.07%) f 0.00( 0.02%) 0.0004 -0.5333 0.0096 0.0034 -0.0006 0.3727 -0.0092 -0.0039 -0.7515 0.0174 0.0062 -0.1027 0.0029 0.0011 0.0155 0.0061 -0.0102 0.0018 -0.0074 -0.0019 0.0131 0.0031 0.0059 0.0039 0.0025 -0.0020 0.0078 -0.0054 0.0071 -0.0045 0.0020 ( 60.82%) -0.7798* H 47 s( 99.95%)p 0.00( 0.05%) -0.9998 0.0009 -0.0010 -0.0094 0.0196 0.0025 937. (0.01286) BD*( 1) C 45 - H 48 ( 39.19%) 0.6260* C 45 s( 28.56%)p 2.50( 71.35%)d 0.00( 0.07%) f 0.00( 0.02%) -0.0004 0.5343 -0.0089 -0.0032 0.0005 -0.7075 0.0162 0.0059 0.0622 -0.0015 -0.0005 0.4568 -0.0106 -0.0037 -0.0008 -0.0010 -0.0104 -0.0072 0.0053 0.0007 0.0202 0.0058 0.0060 -0.0004 -0.0102 -0.0017 -0.0026 0.0072 0.0003 0.0020 0.0017 ( 60.81%) -0.7798* H 48 s( 99.95%)p 0.00( 0.05%) 0.9998 -0.0004 0.0011 0.0182 -0.0016 -0.0117 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) P 1 - C 2 73.0 327.9 72.0 331.0 3.1 106.6 146.6 1.3 2. BD ( 1) P 1 - H 10 51.1 220.1 79.3 215.3 28.5 -- -- -- 3. BD ( 1) P 1 - C 11 133.5 55.5 157.5 73.3 25.9 50.1 235.4 3.6 4. BD ( 1) P 1 - C 12 53.9 99.6 50.4 98.1 3.7 -- -- -- 5. BD ( 1) C 2 - C 3 14.1 330.9 12.5 333.0 1.7 162.7 148.9 3.2 6. BD ( 2) C 2 - C 3 14.1 330.9 92.7 55.3 91.3 88.5 234.4 89.9 7. BD ( 1) C 2 - C 4 133.1 319.9 134.5 321.9 2.0 49.9 139.1 3.0 8. BD ( 1) C 3 - C 5 73.6 324.0 69.9 325.2 3.8 102.7 143.1 3.8 10. BD ( 1) C 4 - C 6 73.6 322.7 77.1 322.7 3.5 110.1 142.6 3.8 11. BD ( 2) C 4 - C 6 73.6 322.7 93.4 52.2 90.5 86.6 231.6 89.8 13. BD ( 1) C 5 - C 7 133.4 319.6 129.8 321.1 3.8 42.9 138.0 3.9 14. BD ( 2) C 5 - C 7 133.4 319.6 87.4 232.9 89.5 86.7 232.1 89.5 16. BD ( 1) C 6 - C 7 14.0 335.5 17.7 333.0 3.8 169.7 158.8 3.7 19. BD ( 1)Si 9 - C 13 71.4 308.8 70.3 313.2 4.3 107.4 131.1 2.5 20. BD ( 1)Si 9 - C 38 55.7 175.0 55.1 169.0 5.0 -- -- -- 21. BD ( 1)Si 9 - H 49 162.6 218.5 165.5 205.3 4.7 -- -- -- 22. BD ( 1) C 11 - C 26 75.1 101.6 78.0 101.8 3.0 109.1 282.7 4.3 25. BD ( 1) C 12 - H 24 93.4 168.2 92.4 166.1 2.3 -- -- -- 26. BD ( 1) C 12 - H 25 19.0 301.6 18.3 307.5 2.0 -- -- -- 27. BD ( 1) C 12 - C 27 109.3 54.5 105.4 55.0 4.0 66.0 232.8 5.0 28. BD ( 1) C 13 - C 14 131.4 307.4 132.7 307.5 1.3 51.3 127.8 2.7 29. BD ( 2) C 13 - C 14 131.4 307.4 86.1 220.2 90.6 85.5 221.3 89.9 30. BD ( 1) C 13 - C 15 14.2 330.3 13.2 330.4 1.0 163.1 148.1 2.8 31. BD ( 1) C 14 - C 16 72.8 313.3 76.1 312.6 3.4 111.1 134.2 3.9 33. BD ( 1) C 15 - C 17 72.5 313.6 69.2 313.5 3.3 103.7 133.8 3.8 34. BD ( 2) C 15 - C 17 72.5 313.6 85.2 221.4 90.6 95.1 42.3 89.7 36. BD ( 1) C 16 - C 18 13.5 333.5 17.0 328.2 3.7 169.8 162.2 3.7 37. BD ( 2) C 16 - C 18 13.5 333.5 95.1 42.0 90.0 85.1 222.1 89.9 39. BD ( 1) C 17 - C 18 132.3 307.6 128.5 308.1 3.8 44.0 127.3 3.7 42. BD ( 1) C 26 - C 27 4.0 36.7 8.3 59.4 4.8 176.8 125.2 5.2 45. BD ( 1) C 27 - H 33 73.4 353.2 73.2 354.3 1.0 -- -- -- 47. BD ( 1) C 38 - C 39 64.8 243.1 -- -- -- 116.4 60.5 2.6 48. BD ( 2) C 38 - C 39 64.8 243.1 35.6 15.8 90.6 145.4 196.0 90.0 49. BD ( 1) C 38 - C 40 82.6 117.2 -- -- -- 99.0 299.3 2.6 50. BD ( 1) C 39 - C 41 57.3 175.1 56.5 179.0 3.3 121.9 350.8 3.7 52. BD ( 1) C 40 - C 43 57.4 174.8 58.0 171.0 3.3 123.4 359.3 3.8 53. BD ( 2) C 40 - C 43 57.4 174.8 145.5 196.2 90.0 145.5 196.1 90.0 55. BD ( 1) C 41 - C 45 83.1 116.5 81.1 119.5 3.6 95.0 293.3 3.7 56. BD ( 2) C 41 - C 45 83.1 116.5 34.6 16.4 89.9 34.6 16.2 89.9 58. BD ( 1) C 43 - C 45 65.2 244.0 63.7 240.3 3.7 113.3 67.6 3.7 94. LP ( 1) O 8 -- -- 152.9 60.5 -- -- -- -- 95. LP ( 2) O 8 -- -- 85.0 148.0 -- -- -- -- 96. LP ( 3) O 8 -- -- 93.8 241.6 -- -- -- -- 97. LP ( 4) O 8 -- -- 38.6 43.8 -- -- -- -- 98. LP*( 1)Si 9 -- -- 90.8 59.6 -- -- -- -- 879. BD*( 1) P 1 - H 10 51.1 220.1 79.3 215.3 28.5 -- -- -- 880. BD*( 1) P 1 - C 11 133.5 55.5 157.5 73.3 25.9 50.1 235.4 3.6 881. BD*( 1) P 1 - C 12 53.9 99.6 50.4 98.1 3.7 -- -- -- 883. BD*( 2) C 2 - C 3 14.1 330.9 92.7 55.3 91.3 88.5 234.4 89.9 888. BD*( 2) C 4 - C 6 73.6 322.7 93.4 52.2 90.5 86.6 231.6 89.8 891. BD*( 2) C 5 - C 7 133.4 319.6 87.4 232.9 89.5 86.7 232.1 89.5 906. BD*( 2) C 13 - C 14 131.4 307.4 86.1 220.2 90.6 85.5 221.3 89.9 911. BD*( 2) C 15 - C 17 72.5 313.6 85.2 221.4 90.6 95.1 42.3 89.7 914. BD*( 2) C 16 - C 18 13.5 333.5 95.1 42.0 90.0 85.1 222.1 89.9 925. BD*( 2) C 38 - C 39 64.8 243.1 35.6 15.8 90.6 145.4 196.0 90.0 930. BD*( 2) C 40 - C 43 57.4 174.8 145.5 196.2 90.0 145.5 196.1 90.0 933. BD*( 2) C 41 - C 45 83.1 116.5 34.6 16.4 89.9 34.6 16.2 89.9 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol (Intermolecular threshold: 0.05 kcal/mol) E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) P 1 - C 2 /153. RY*( 1) C 3 2.19 2.26 0.063 1. BD ( 1) P 1 - C 2 /179. RY*( 1) C 4 2.21 2.21 0.063 1. BD ( 1) P 1 - C 2 /342. RY*( 1) C 11 0.89 2.36 0.041 1. BD ( 1) P 1 - C 2 /878. BD*( 1) P 1 - C 2 0.51 0.90 0.019 1. BD ( 1) P 1 - C 2 /879. BD*( 1) P 1 - H 10 3.88 0.91 0.055 1. BD ( 1) P 1 - C 2 /880. BD*( 1) P 1 - C 11 3.81 0.86 0.053 1. BD ( 1) P 1 - C 2 /882. BD*( 1) C 2 - C 3 0.74 1.23 0.027 1. BD ( 1) P 1 - C 2 /884. BD*( 1) C 2 - C 4 0.78 1.22 0.028 1. BD ( 1) P 1 - C 2 /885. BD*( 1) C 3 - C 5 4.38 1.24 0.066 1. BD ( 1) P 1 - C 2 /887. BD*( 1) C 4 - C 6 4.58 1.24 0.068 1. BD ( 1) P 1 - C 2 /902. BD*( 1) C 12 - H 24 0.80 1.05 0.026 2. BD ( 1) P 1 - H 10 / 99. RY*( 1) P 1 7.26 1.75 0.102 2. BD ( 1) P 1 - H 10 /102. RY*( 4) P 1 0.64 1.66 0.030 2. BD ( 1) P 1 - H 10 /104. RY*( 6) P 1 0.73 1.71 0.032 2. BD ( 1) P 1 - H 10 /125. RY*( 27) P 1 0.57 7.05 0.058 2. BD ( 1) P 1 - H 10 /131. RY*( 5) C 2 0.80 2.29 0.039 2. BD ( 1) P 1 - H 10 /342. RY*( 1) C 11 3.47 2.21 0.080 2. BD ( 1) P 1 - H 10 /368. RY*( 1) C 12 1.49 2.14 0.052 2. BD ( 1) P 1 - H 10 /370. RY*( 3) C 12 0.57 1.85 0.030 2. BD ( 1) P 1 - H 10 /878. BD*( 1) P 1 - C 2 3.82 0.75 0.048 2. BD ( 1) P 1 - H 10 /879. BD*( 1) P 1 - H 10 4.42 0.76 0.053 2. BD ( 1) P 1 - H 10 /880. BD*( 1) P 1 - C 11 1.64 0.71 0.031 2. BD ( 1) P 1 - H 10 /881. BD*( 1) P 1 - C 12 9.12 0.74 0.074 2. BD ( 1) P 1 - H 10 /882. BD*( 1) C 2 - C 3 0.50 1.07 0.021 2. BD ( 1) P 1 - H 10 /883. BD*( 2) C 2 - C 3 2.50 0.53 0.035 2. BD ( 1) P 1 - H 10 /884. BD*( 1) C 2 - C 4 1.62 1.07 0.038 2. BD ( 1) P 1 - H 10 /902. BD*( 1) C 12 - H 24 0.64 0.90 0.022 2. BD ( 1) P 1 - H 10 /904. BD*( 1) C 12 - C 27 3.54 0.89 0.051 3. BD ( 1) P 1 - C 11 / 99. RY*( 1) P 1 4.62 1.82 0.082 3. BD ( 1) P 1 - C 11 /102. RY*( 4) P 1 0.82 1.73 0.034 3. BD ( 1) P 1 - C 11 /128. RY*( 2) C 2 0.51 1.47 0.025 3. BD ( 1) P 1 - C 11 /368. RY*( 1) C 12 1.22 2.21 0.047 3. BD ( 1) P 1 - C 11 /585. RY*( 1) C 26 0.84 1.95 0.037 3. BD ( 1) P 1 - C 11 /878. BD*( 1) P 1 - C 2 2.82 0.82 0.043 3. BD ( 1) P 1 - C 11 /879. BD*( 1) P 1 - H 10 1.85 0.83 0.036 3. BD ( 1) P 1 - C 11 /880. BD*( 1) P 1 - C 11 3.21 0.78 0.046 3. BD ( 1) P 1 - C 11 /881. BD*( 1) P 1 - C 12 6.96 0.81 0.068 3. BD ( 1) P 1 - C 11 /882. BD*( 1) C 2 - C 3 3.24 1.15 0.055 3. BD ( 1) P 1 - C 11 /903. BD*( 1) C 12 - H 25 1.49 0.99 0.035 3. BD ( 1) P 1 - C 11 /919. BD*( 1) C 26 - C 27 0.63 0.96 0.022 3. BD ( 1) P 1 - C 11 /920. BD*( 1) C 26 - H 31 2.73 1.00 0.047 4. BD ( 1) P 1 - C 12 / 99. RY*( 1) P 1 2.28 1.84 0.058 4. BD ( 1) P 1 - C 12 /342. RY*( 1) C 11 1.26 2.30 0.049 4. BD ( 1) P 1 - C 12 /611. RY*( 1) C 27 0.64 1.98 0.032 4. BD ( 1) P 1 - C 12 /879. BD*( 1) P 1 - H 10 5.39 0.85 0.062 4. BD ( 1) P 1 - C 12 /880. BD*( 1) P 1 - C 11 6.87 0.80 0.069 4. BD ( 1) P 1 - C 12 /883. BD*( 2) C 2 - C 3 0.52 0.63 0.018 4. BD ( 1) P 1 - C 12 /884. BD*( 1) C 2 - C 4 2.18 1.16 0.045 4. BD ( 1) P 1 - C 12 /901. BD*( 1) C 11 - H 35 1.04 1.04 0.030 4. BD ( 1) P 1 - C 12 /923. BD*( 1) C 27 - H 50 2.81 1.02 0.048 5. BD ( 1) C 2 - C 3 /179. RY*( 1) C 4 1.17 2.37 0.047 5. BD ( 1) C 2 - C 3 /180. RY*( 2) C 4 0.86 2.41 0.041 5. BD ( 1) C 2 - C 3 /205. RY*( 1) C 5 0.82 2.35 0.039 5. BD ( 1) C 2 - C 3 /206. RY*( 2) C 5 0.82 2.31 0.039 5. BD ( 1) C 2 - C 3 /878. BD*( 1) P 1 - C 2 0.88 1.06 0.028 5. BD ( 1) C 2 - C 3 /884. BD*( 1) C 2 - C 4 2.52 1.38 0.053 5. BD ( 1) C 2 - C 3 /885. BD*( 1) C 3 - C 5 2.03 1.40 0.048 5. BD ( 1) C 2 - C 3 /886. BD*( 1) C 3 - H 29 0.84 1.26 0.029 5. BD ( 1) C 2 - C 3 /889. BD*( 1) C 4 - H 30 3.72 1.27 0.061 5. BD ( 1) C 2 - C 3 /892. BD*( 1) C 5 - H 36 2.86 1.27 0.054 6. BD ( 2) C 2 - C 3 /182. RY*( 4) C 4 1.70 1.16 0.043 6. BD ( 2) C 2 - C 3 /207. RY*( 3) C 5 1.66 0.86 0.037 6. BD ( 2) C 2 - C 3 /879. BD*( 1) P 1 - H 10 1.76 0.57 0.029 6. BD ( 2) C 2 - C 3 /880. BD*( 1) P 1 - C 11 0.61 0.52 0.016 6. BD ( 2) C 2 - C 3 /881. BD*( 1) P 1 - C 12 1.65 0.55 0.028 6. BD ( 2) C 2 - C 3 /888. BD*( 2) C 4 - C 6 28.33 0.36 0.090 6. BD ( 2) C 2 - C 3 /891. BD*( 2) C 5 - C 7 27.02 0.35 0.087 7. BD ( 1) C 2 - C 4 /103. RY*( 5) P 1 0.56 2.21 0.032 7. BD ( 1) C 2 - C 4 /104. RY*( 6) P 1 0.58 2.02 0.031 7. BD ( 1) C 2 - C 4 /153. RY*( 1) C 3 1.23 2.41 0.049 7. BD ( 1) C 2 - C 4 /154. RY*( 2) C 3 0.70 2.13 0.035 7. BD ( 1) C 2 - C 4 /231. RY*( 1) C 6 0.95 2.34 0.042 7. BD ( 1) C 2 - C 4 /232. RY*( 2) C 6 0.84 2.27 0.039 7. BD ( 1) C 2 - C 4 /878. BD*( 1) P 1 - C 2 0.83 1.06 0.027 7. BD ( 1) C 2 - C 4 /882. BD*( 1) C 2 - C 3 2.48 1.38 0.052 7. BD ( 1) C 2 - C 4 /886. BD*( 1) C 3 - H 29 3.77 1.26 0.062 7. BD ( 1) C 2 - C 4 /887. BD*( 1) C 4 - C 6 2.02 1.40 0.047 7. BD ( 1) C 2 - C 4 /889. BD*( 1) C 4 - H 30 0.77 1.27 0.028 7. BD ( 1) C 2 - C 4 /894. BD*( 1) C 6 - H 37 2.96 1.27 0.055 8. BD ( 1) C 3 - C 5 /127. RY*( 1) C 2 1.65 2.28 0.055 8. BD ( 1) C 3 - C 5 /257. RY*( 1) C 7 0.85 2.37 0.040 8. BD ( 1) C 3 - C 5 /258. RY*( 2) C 7 0.88 2.56 0.043 8. BD ( 1) C 3 - C 5 /878. BD*( 1) P 1 - C 2 4.79 1.05 0.064 8. BD ( 1) C 3 - C 5 /882. BD*( 1) C 2 - C 3 2.85 1.38 0.056 8. BD ( 1) C 3 - C 5 /886. BD*( 1) C 3 - H 29 0.64 1.26 0.025 8. BD ( 1) C 3 - C 5 /890. BD*( 1) C 5 - C 7 1.78 1.39 0.044 8. BD ( 1) C 3 - C 5 /892. BD*( 1) C 5 - H 36 0.65 1.26 0.026 8. BD ( 1) C 3 - C 5 /895. BD*( 1) C 7 - H 28 2.90 1.27 0.054 9. BD ( 1) C 3 - H 29 /127. RY*( 1) C 2 1.57 2.08 0.051 9. BD ( 1) C 3 - H 29 /205. RY*( 1) C 5 1.21 2.15 0.046 9. BD ( 1) C 3 - H 29 /882. BD*( 1) C 2 - C 3 0.62 1.18 0.024 9. BD ( 1) C 3 - H 29 /884. BD*( 1) C 2 - C 4 6.11 1.18 0.076 9. BD ( 1) C 3 - H 29 /890. BD*( 1) C 5 - C 7 4.41 1.19 0.065 9. BD ( 1) C 3 - H 29 /892. BD*( 1) C 5 - H 36 0.53 1.07 0.021 10. BD ( 1) C 4 - C 6 /127. RY*( 1) C 2 1.32 2.28 0.049 10. BD ( 1) C 4 - C 6 /130. RY*( 4) C 2 0.61 1.99 0.031 10. BD ( 1) C 4 - C 6 /257. RY*( 1) C 7 0.76 2.37 0.038 10. BD ( 1) C 4 - C 6 /258. RY*( 2) C 7 0.84 2.56 0.042 10. BD ( 1) C 4 - C 6 /878. BD*( 1) P 1 - C 2 4.75 1.05 0.064 10. BD ( 1) C 4 - C 6 /884. BD*( 1) C 2 - C 4 2.77 1.37 0.055 10. BD ( 1) C 4 - C 6 /889. BD*( 1) C 4 - H 30 0.67 1.26 0.026 10. BD ( 1) C 4 - C 6 /893. BD*( 1) C 6 - C 7 1.79 1.39 0.044 10. BD ( 1) C 4 - C 6 /894. BD*( 1) C 6 - H 37 0.67 1.26 0.026 10. BD ( 1) C 4 - C 6 /895. BD*( 1) C 7 - H 28 2.94 1.26 0.054 11. BD ( 2) C 4 - C 6 /259. RY*( 3) C 7 1.32 0.87 0.033 11. BD ( 2) C 4 - C 6 /883. BD*( 2) C 2 - C 3 29.46 0.34 0.090 11. BD ( 2) C 4 - C 6 /891. BD*( 2) C 5 - C 7 29.47 0.35 0.091 12. BD ( 1) C 4 - H 30 /127. RY*( 1) C 2 1.57 2.08 0.051 12. BD ( 1) C 4 - H 30 /231. RY*( 1) C 6 1.27 2.14 0.047 12. BD ( 1) C 4 - H 30 /882. BD*( 1) C 2 - C 3 6.26 1.18 0.077 12. BD ( 1) C 4 - H 30 /884. BD*( 1) C 2 - C 4 0.56 1.17 0.023 12. BD ( 1) C 4 - H 30 /893. BD*( 1) C 6 - C 7 4.51 1.19 0.065 12. BD ( 1) C 4 - H 30 /894. BD*( 1) C 6 - H 37 0.54 1.06 0.022 13. BD ( 1) C 5 - C 7 /153. RY*( 1) C 3 0.86 2.41 0.041 13. BD ( 1) C 5 - C 7 /154. RY*( 2) C 3 0.97 2.13 0.041 13. BD ( 1) C 5 - C 7 /231. RY*( 1) C 6 0.90 2.34 0.041 13. BD ( 1) C 5 - C 7 /232. RY*( 2) C 6 1.03 2.27 0.043 13. BD ( 1) C 5 - C 7 /885. BD*( 1) C 3 - C 5 1.97 1.39 0.047 13. BD ( 1) C 5 - C 7 /886. BD*( 1) C 3 - H 29 3.05 1.26 0.055 13. BD ( 1) C 5 - C 7 /892. BD*( 1) C 5 - H 36 0.60 1.26 0.025 13. BD ( 1) C 5 - C 7 /893. BD*( 1) C 6 - C 7 1.76 1.39 0.044 13. BD ( 1) C 5 - C 7 /894. BD*( 1) C 6 - H 37 2.93 1.27 0.054 13. BD ( 1) C 5 - C 7 /895. BD*( 1) C 7 - H 28 0.59 1.26 0.024 14. BD ( 2) C 5 - C 7 /233. RY*( 3) C 6 1.13 0.94 0.032 14. BD ( 2) C 5 - C 7 /883. BD*( 2) C 2 - C 3 30.31 0.35 0.092 14. BD ( 2) C 5 - C 7 /888. BD*( 2) C 4 - C 6 27.59 0.35 0.089 15. BD ( 1) C 5 - H 36 /153. RY*( 1) C 3 2.22 2.21 0.063 15. BD ( 1) C 5 - H 36 /257. RY*( 1) C 7 1.76 2.18 0.055 15. BD ( 1) C 5 - H 36 /677. RY*( 1) H 36 0.51 1.72 0.027 15. BD ( 1) C 5 - H 36 /882. BD*( 1) C 2 - C 3 5.43 1.18 0.072 15. BD ( 1) C 5 - H 36 /886. BD*( 1) C 3 - H 29 0.50 1.06 0.021 15. BD ( 1) C 5 - H 36 /893. BD*( 1) C 6 - C 7 4.56 1.19 0.066 15. BD ( 1) C 5 - H 36 /895. BD*( 1) C 7 - H 28 0.50 1.07 0.021 16. BD ( 1) C 6 - C 7 /179. RY*( 1) C 4 1.00 2.36 0.043 16. BD ( 1) C 6 - C 7 /181. RY*( 3) C 4 0.95 1.98 0.039 16. BD ( 1) C 6 - C 7 /205. RY*( 1) C 5 0.83 2.35 0.040 16. BD ( 1) C 6 - C 7 /206. RY*( 2) C 5 1.13 2.30 0.046 16. BD ( 1) C 6 - C 7 /887. BD*( 1) C 4 - C 6 1.98 1.39 0.047 16. BD ( 1) C 6 - C 7 /889. BD*( 1) C 4 - H 30 3.12 1.26 0.056 16. BD ( 1) C 6 - C 7 /890. BD*( 1) C 5 - C 7 1.73 1.39 0.044 16. BD ( 1) C 6 - C 7 /892. BD*( 1) C 5 - H 36 2.95 1.26 0.054 16. BD ( 1) C 6 - C 7 /894. BD*( 1) C 6 - H 37 0.59 1.26 0.024 16. BD ( 1) C 6 - C 7 /895. BD*( 1) C 7 - H 28 0.60 1.26 0.025 17. BD ( 1) C 6 - H 37 /179. RY*( 1) C 4 2.30 2.16 0.063 17. BD ( 1) C 6 - H 37 /183. RY*( 5) C 4 0.58 2.21 0.032 17. BD ( 1) C 6 - H 37 /257. RY*( 1) C 7 1.84 2.17 0.057 17. BD ( 1) C 6 - H 37 /258. RY*( 2) C 7 0.51 2.36 0.031 17. BD ( 1) C 6 - H 37 /637. RY*( 1) H 28 0.51 1.68 0.026 17. BD ( 1) C 6 - H 37 /682. RY*( 1) H 37 0.57 1.75 0.028 17. BD ( 1) C 6 - H 37 /884. BD*( 1) C 2 - C 4 5.60 1.18 0.072 17. BD ( 1) C 6 - H 37 /889. BD*( 1) C 4 - H 30 0.51 1.06 0.021 17. BD ( 1) C 6 - H 37 /890. BD*( 1) C 5 - C 7 4.58 1.19 0.066 17. BD ( 1) C 6 - H 37 /895. BD*( 1) C 7 - H 28 0.51 1.07 0.021 18. BD ( 1) C 7 - H 28 /205. RY*( 1) C 5 2.10 2.15 0.060 18. BD ( 1) C 7 - H 28 /231. RY*( 1) C 6 2.14 2.14 0.061 18. BD ( 1) C 7 - H 28 /885. BD*( 1) C 3 - C 5 4.73 1.19 0.067 18. BD ( 1) C 7 - H 28 /887. BD*( 1) C 4 - C 6 4.79 1.20 0.068 18. BD ( 1) C 7 - H 28 /892. BD*( 1) C 5 - H 36 0.51 1.07 0.021 18. BD ( 1) C 7 - H 28 /894. BD*( 1) C 6 - H 37 0.51 1.07 0.021 22. BD ( 1) C 11 - C 26 /611. RY*( 1) C 27 0.51 2.07 0.029 22. BD ( 1) C 11 - C 26 /879. BD*( 1) P 1 - H 10 1.32 0.94 0.033 22. BD ( 1) C 11 - C 26 /881. BD*( 1) P 1 - C 12 1.04 0.92 0.029 22. BD ( 1) C 11 - C 26 /923. BD*( 1) C 27 - H 50 2.21 1.11 0.044 23. BD ( 1) C 11 - H 34 /103. RY*( 5) P 1 0.59 1.97 0.031 23. BD ( 1) C 11 - H 34 /878. BD*( 1) P 1 - C 2 1.06 0.82 0.027 23. BD ( 1) C 11 - H 34 /879. BD*( 1) P 1 - H 10 3.19 0.83 0.048 23. BD ( 1) C 11 - H 34 /920. BD*( 1) C 26 - H 31 0.62 1.00 0.022 23. BD ( 1) C 11 - H 34 /921. BD*( 1) C 26 - H 32 3.12 0.98 0.049 24. BD ( 1) C 11 - H 35 /586. RY*( 2) C 26 0.91 2.34 0.041 24. BD ( 1) C 11 - H 35 /879. BD*( 1) P 1 - H 10 0.51 0.83 0.019 24. BD ( 1) C 11 - H 35 /919. BD*( 1) C 26 - C 27 2.68 0.96 0.045 24. BD ( 1) C 11 - H 35 /921. BD*( 1) C 26 - H 32 0.61 0.99 0.022 25. BD ( 1) C 12 - H 24 /104. RY*( 6) P 1 0.62 1.79 0.030 25. BD ( 1) C 12 - H 24 /611. RY*( 1) C 27 0.59 1.97 0.031 25. BD ( 1) C 12 - H 24 /878. BD*( 1) P 1 - C 2 2.92 0.83 0.045 25. BD ( 1) C 12 - H 24 /879. BD*( 1) P 1 - H 10 0.52 0.84 0.019 25. BD ( 1) C 12 - H 24 /922. BD*( 1) C 27 - H 33 2.91 0.99 0.048 25. BD ( 1) C 12 - H 24 /923. BD*( 1) C 27 - H 50 0.59 1.00 0.022 26. BD ( 1) C 12 - H 25 /612. RY*( 2) C 27 1.08 2.29 0.045 26. BD ( 1) C 12 - H 25 /878. BD*( 1) P 1 - C 2 0.60 0.84 0.020 26. BD ( 1) C 12 - H 25 /880. BD*( 1) P 1 - C 11 1.08 0.80 0.028 26. BD ( 1) C 12 - H 25 /919. BD*( 1) C 26 - C 27 2.27 0.97 0.042 26. BD ( 1) C 12 - H 25 /922. BD*( 1) C 27 - H 33 0.51 1.00 0.020 27. BD ( 1) C 12 - C 27 /585. RY*( 1) C 26 0.60 2.08 0.031 27. BD ( 1) C 12 - C 27 /920. BD*( 1) C 26 - H 31 2.16 1.13 0.044 42. BD ( 1) C 26 - C 27 /901. BD*( 1) C 11 - H 35 2.24 1.12 0.045 42. BD ( 1) C 26 - C 27 /903. BD*( 1) C 12 - H 25 2.91 1.09 0.050 43. BD ( 1) C 26 - H 31 /344. RY*( 3) C 11 0.76 1.99 0.035 43. BD ( 1) C 26 - H 31 /612. RY*( 2) C 27 0.68 2.28 0.035 43. BD ( 1) C 26 - H 31 /880. BD*( 1) P 1 - C 11 3.15 0.78 0.046 43. BD ( 1) C 26 - H 31 /900. BD*( 1) C 11 - H 34 0.57 1.00 0.021 43. BD ( 1) C 26 - H 31 /904. BD*( 1) C 12 - C 27 2.56 0.97 0.044 44. BD ( 1) C 26 - H 32 /343. RY*( 2) C 11 0.72 1.87 0.033 44. BD ( 1) C 26 - H 32 /900. BD*( 1) C 11 - H 34 2.92 0.99 0.048 44. BD ( 1) C 26 - H 32 /922. BD*( 1) C 27 - H 33 3.05 0.98 0.049 45. BD ( 1) C 27 - H 33 /369. RY*( 2) C 12 0.77 1.91 0.034 45. BD ( 1) C 27 - H 33 /902. BD*( 1) C 12 - H 24 3.43 0.97 0.052 45. BD ( 1) C 27 - H 33 /921. BD*( 1) C 26 - H 32 2.91 0.98 0.048 46. BD ( 1) C 27 - H 50 /370. RY*( 3) C 12 0.56 1.92 0.029 46. BD ( 1) C 27 - H 50 /586. RY*( 2) C 26 0.64 2.34 0.035 46. BD ( 1) C 27 - H 50 /881. BD*( 1) P 1 - C 12 3.37 0.81 0.048 46. BD ( 1) C 27 - H 50 /899. BD*( 1) C 11 - C 26 2.55 0.97 0.045 46. BD ( 1) C 27 - H 50 /902. BD*( 1) C 12 - H 24 0.60 0.98 0.022 62. CR ( 2) P 1 / 99. RY*( 1) P 1 1.12 9.11 0.092 62. CR ( 2) P 1 /127. RY*( 1) C 2 0.95 9.33 0.084 62. CR ( 2) P 1 /879. BD*( 1) P 1 - H 10 2.04 8.11 0.121 62. CR ( 2) P 1 /880. BD*( 1) P 1 - C 11 3.70 8.06 0.163 62. CR ( 2) P 1 /882. BD*( 1) C 2 - C 3 1.55 8.43 0.103 62. CR ( 2) P 1 /884. BD*( 1) C 2 - C 4 1.45 8.43 0.099 66. CR ( 1) C 2 /154. RY*( 2) C 3 1.29 11.72 0.110 66. CR ( 1) C 2 /180. RY*( 2) C 4 1.21 12.00 0.108 66. CR ( 1) C 2 /885. BD*( 1) C 3 - C 5 0.55 10.99 0.069 66. CR ( 1) C 2 /887. BD*( 1) C 4 - C 6 0.56 10.99 0.070 67. CR ( 1) C 3 /128. RY*( 2) C 2 0.57 11.30 0.072 67. CR ( 1) C 3 /130. RY*( 4) C 2 1.09 11.58 0.100 67. CR ( 1) C 3 /206. RY*( 2) C 5 1.34 11.90 0.113 67. CR ( 1) C 3 /643. RY*( 2) H 29 0.56 12.65 0.075 67. CR ( 1) C 3 /878. BD*( 1) P 1 - C 2 0.99 10.65 0.094 67. CR ( 1) C 3 /884. BD*( 1) C 2 - C 4 0.67 10.97 0.077 67. CR ( 1) C 3 /890. BD*( 1) C 5 - C 7 0.55 10.98 0.070 68. CR ( 1) C 4 /127. RY*( 1) C 2 0.51 11.88 0.069 68. CR ( 1) C 4 /130. RY*( 4) C 2 1.71 11.58 0.126 68. CR ( 1) C 4 /232. RY*( 2) C 6 1.46 11.87 0.118 68. CR ( 1) C 4 /648. RY*( 2) H 30 0.53 12.64 0.073 68. CR ( 1) C 4 /878. BD*( 1) P 1 - C 2 0.97 10.65 0.093 68. CR ( 1) C 4 /882. BD*( 1) C 2 - C 3 0.67 10.97 0.077 68. CR ( 1) C 4 /893. BD*( 1) C 6 - C 7 0.56 10.98 0.070 69. CR ( 1) C 5 /154. RY*( 2) C 3 0.70 11.72 0.081 69. CR ( 1) C 5 /157. RY*( 5) C 3 0.62 11.90 0.077 69. CR ( 1) C 5 /258. RY*( 2) C 7 0.89 12.15 0.093 69. CR ( 1) C 5 /882. BD*( 1) C 2 - C 3 0.80 10.98 0.084 69. CR ( 1) C 5 /893. BD*( 1) C 6 - C 7 0.55 10.98 0.069 70. CR ( 1) C 6 /181. RY*( 3) C 4 0.51 11.57 0.069 70. CR ( 1) C 6 /258. RY*( 2) C 7 0.86 12.15 0.091 70. CR ( 1) C 6 /260. RY*( 4) C 7 0.63 11.83 0.077 70. CR ( 1) C 6 /884. BD*( 1) C 2 - C 4 0.80 10.97 0.084 70. CR ( 1) C 6 /890. BD*( 1) C 5 - C 7 0.54 10.98 0.069 71. CR ( 1) C 7 /206. RY*( 2) C 5 1.16 11.90 0.105 71. CR ( 1) C 7 /232. RY*( 2) C 6 1.11 11.87 0.102 71. CR ( 1) C 7 /885. BD*( 1) C 3 - C 5 0.59 10.99 0.072 71. CR ( 1) C 7 /887. BD*( 1) C 4 - C 6 0.61 10.99 0.073 78. CR ( 1) C 11 /588. RY*( 4) C 26 0.62 11.96 0.077 78. CR ( 1) C 11 /879. BD*( 1) P 1 - H 10 1.49 10.64 0.118 79. CR ( 1) C 12 /614. RY*( 4) C 27 0.62 11.79 0.076 879. BD*( 1) P 1 - H 10 / 99. RY*( 1) P 1 8.38 0.99 0.230 879. BD*( 1) P 1 - H 10 /102. RY*( 4) P 1 1.69 0.90 0.112 879. BD*( 1) P 1 - H 10 /337. RY*( 1) H 10 6.23 0.70 0.191 879. BD*( 1) P 1 - H 10 /340. RY*( 4) H 10 0.56 1.90 0.095 880. BD*( 1) P 1 - C 11 / 99. RY*( 1) P 1 7.34 1.04 0.214 880. BD*( 1) P 1 - C 11 /102. RY*( 4) P 1 0.71 0.95 0.072 880. BD*( 1) P 1 - C 11 /104. RY*( 6) P 1 0.89 1.01 0.083 880. BD*( 1) P 1 - C 11 /345. RY*( 4) C 11 0.83 0.79 0.071 880. BD*( 1) P 1 - C 11 /879. BD*( 1) P 1 - H 10 59.97 0.05 0.110 880. BD*( 1) P 1 - C 11 /881. BD*( 1) P 1 - C 12 0.91 0.03 0.011 880. BD*( 1) P 1 - C 11 /882. BD*( 1) C 2 - C 3 0.80 0.37 0.045 880. BD*( 1) P 1 - C 11 /903. BD*( 1) C 12 - H 25 0.51 0.21 0.028 880. BD*( 1) P 1 - C 11 /919. BD*( 1) C 26 - C 27 0.71 0.18 0.030 881. BD*( 1) P 1 - C 12 / 99. RY*( 1) P 1 2.59 1.01 0.142 881. BD*( 1) P 1 - C 12 /100. RY*( 2) P 1 1.58 1.18 0.138 881. BD*( 1) P 1 - C 12 /374. RY*( 7) C 12 0.60 0.93 0.078 881. BD*( 1) P 1 - C 12 /878. BD*( 1) P 1 - C 2 0.91 0.01 0.009 881. BD*( 1) P 1 - C 12 /882. BD*( 1) C 2 - C 3 0.50 0.34 0.040 881. BD*( 1) P 1 - C 12 /884. BD*( 1) C 2 - C 4 0.66 0.33 0.046 881. BD*( 1) P 1 - C 12 /899. BD*( 1) C 11 - C 26 0.72 0.16 0.034 881. BD*( 1) P 1 - C 12 /919. BD*( 1) C 26 - C 27 0.69 0.15 0.032 883. BD*( 2) C 2 - C 3 /155. RY*( 3) C 3 2.14 0.77 0.085 883. BD*( 2) C 2 - C 3 /207. RY*( 3) C 5 0.52 0.50 0.034 883. BD*( 2) C 2 - C 3 /879. BD*( 1) P 1 - H 10 2.94 0.22 0.043 883. BD*( 2) C 2 - C 3 /881. BD*( 1) P 1 - C 12 1.96 0.20 0.035 888. BD*( 2) C 4 - C 6 /182. RY*( 4) C 4 0.71 0.80 0.053 888. BD*( 2) C 4 - C 6 /233. RY*( 3) C 6 2.23 0.59 0.081 891. BD*( 2) C 5 - C 7 /207. RY*( 3) C 5 2.25 0.50 0.074 891. BD*( 2) C 5 - C 7 /259. RY*( 3) C 7 2.33 0.53 0.077 from unit 1 to unit 2 1. BD ( 1) P 1 - C 2 /285. RY*( 3) O 8 0.06 1.67 0.009 2. BD ( 1) P 1 - H 10 /283. RY*( 1) O 8 0.70 1.93 0.034 2. BD ( 1) P 1 - H 10 /285. RY*( 3) O 8 0.18 1.52 0.015 2. BD ( 1) P 1 - H 10 /286. RY*( 4) O 8 0.06 2.11 0.010 2. BD ( 1) P 1 - H 10 /291. RY*( 9) O 8 0.12 4.97 0.022 2. BD ( 1) P 1 - H 10 /295. RY*( 13) O 8 0.05 3.34 0.012 3. BD ( 1) P 1 - C 11 /283. RY*( 1) O 8 1.26 2.00 0.046 3. BD ( 1) P 1 - C 11 /284. RY*( 2) O 8 0.22 2.26 0.020 3. BD ( 1) P 1 - C 11 /285. RY*( 3) O 8 0.09 1.59 0.011 3. BD ( 1) P 1 - C 11 /286. RY*( 4) O 8 0.24 2.18 0.021 4. BD ( 1) P 1 - C 12 /283. RY*( 1) O 8 0.15 2.02 0.016 4. BD ( 1) P 1 - C 12 /284. RY*( 2) O 8 0.08 2.28 0.012 4. BD ( 1) P 1 - C 12 /291. RY*( 9) O 8 0.09 5.07 0.019 879. BD*( 1) P 1 - H 10 /283. RY*( 1) O 8 0.07 1.17 0.026 880. BD*( 1) P 1 - C 11 /283. RY*( 1) O 8 0.24 1.22 0.047 880. BD*( 1) P 1 - C 11 /286. RY*( 4) O 8 0.06 1.40 0.025 881. BD*( 1) P 1 - C 12 /291. RY*( 9) O 8 0.07 4.24 0.058 from unit 1 to unit 3 1. BD ( 1) P 1 - C 2 / 98. LP*( 1)Si 9 0.15 0.74 0.010 2. BD ( 1) P 1 - H 10 / 98. LP*( 1)Si 9 11.22 0.59 0.077 2. BD ( 1) P 1 - H 10 /313. RY*( 5)Si 9 0.09 2.20 0.013 2. BD ( 1) P 1 - H 10 /316. RY*( 8)Si 9 0.07 2.57 0.012 2. BD ( 1) P 1 - H 10 /896. BD*( 1)Si 9 - C 13 0.20 0.77 0.011 2. BD ( 1) P 1 - H 10 /897. BD*( 1)Si 9 - C 38 0.33 0.77 0.014 2. BD ( 1) P 1 - H 10 /898. BD*( 1)Si 9 - H 49 0.10 0.80 0.008 2. BD ( 1) P 1 - H 10 /905. BD*( 1) C 13 - C 14 0.06 1.08 0.007 2. BD ( 1) P 1 - H 10 /910. BD*( 1) C 15 - C 17 0.08 1.09 0.008 2. BD ( 1) P 1 - H 10 /912. BD*( 1) C 15 - H 20 0.05 0.97 0.006 2. BD ( 1) P 1 - H 10 /924. BD*( 1) C 38 - C 39 0.09 1.08 0.009 2. BD ( 1) P 1 - H 10 /925. BD*( 2) C 38 - C 39 0.31 0.54 0.012 2. BD ( 1) P 1 - H 10 /930. BD*( 2) C 40 - C 43 0.11 0.54 0.007 3. BD ( 1) P 1 - C 11 / 98. LP*( 1)Si 9 6.70 0.66 0.063 3. BD ( 1) P 1 - C 11 /897. BD*( 1)Si 9 - C 38 0.07 0.84 0.007 3. BD ( 1) P 1 - C 11 /898. BD*( 1)Si 9 - H 49 0.16 0.87 0.011 4. BD ( 1) P 1 - C 12 / 98. LP*( 1)Si 9 0.21 0.68 0.011 6. BD ( 2) C 2 - C 3 /451. RY*( 6) C 15 0.20 2.35 0.021 6. BD ( 2) C 2 - C 3 /453. RY*( 8) C 15 0.06 2.05 0.010 6. BD ( 2) C 2 - C 3 /911. BD*( 2) C 15 - C 17 0.52 0.36 0.012 11. BD ( 2) C 4 - C 6 /404. RY*( 11) C 13 0.06 2.43 0.012 14. BD ( 2) C 5 - C 7 /911. BD*( 2) C 15 - C 17 0.21 0.36 0.008 24. BD ( 1) C 11 - H 35 / 98. LP*( 1)Si 9 0.15 0.66 0.010 25. BD ( 1) C 12 - H 24 /822. RY*( 1) H 44 0.06 1.34 0.008 61. CR ( 1) P 1 / 98. LP*( 1)Si 9 0.12 77.09 0.095 62. CR ( 2) P 1 / 98. LP*( 1)Si 9 0.94 7.95 0.084 62. CR ( 2) P 1 /311. RY*( 3)Si 9 0.05 9.24 0.019 65. CR ( 5) P 1 / 98. LP*( 1)Si 9 0.06 5.11 0.017 879. BD*( 1) P 1 - H 10 /314. RY*( 6)Si 9 0.09 0.96 0.027 879. BD*( 1) P 1 - H 10 /689. RY*( 3) C 38 0.06 0.72 0.019 879. BD*( 1) P 1 - H 10 /896. BD*( 1)Si 9 - C 13 0.90 0.01 0.009 879. BD*( 1) P 1 - H 10 /898. BD*( 1)Si 9 - H 49 2.71 0.04 0.030 879. BD*( 1) P 1 - H 10 /912. BD*( 1) C 15 - H 20 0.17 0.21 0.017 880. BD*( 1) P 1 - C 11 /898. BD*( 1)Si 9 - H 49 0.68 0.09 0.021 881. BD*( 1) P 1 - C 12 /896. BD*( 1)Si 9 - C 13 0.14 0.03 0.006 881. BD*( 1) P 1 - C 12 /897. BD*( 1)Si 9 - C 38 0.65 0.03 0.012 883. BD*( 2) C 2 - C 3 /911. BD*( 2) C 15 - C 17 1.05 0.01 0.005 888. BD*( 2) C 4 - C 6 / 98. LP*( 1)Si 9 0.09 0.05 0.003 from unit 2 to unit 1 72. CR ( 1) O 8 / 99. RY*( 1) P 1 1.15 20.66 0.140 72. CR ( 1) O 8 /102. RY*( 4) P 1 0.85 20.57 0.119 72. CR ( 1) O 8 /103. RY*( 5) P 1 0.28 20.81 0.068 72. CR ( 1) O 8 /105. RY*( 7) P 1 0.28 20.59 0.068 72. CR ( 1) O 8 /878. BD*( 1) P 1 - C 2 0.31 19.66 0.072 72. CR ( 1) O 8 /879. BD*( 1) P 1 - H 10 3.11 19.67 0.232 72. CR ( 1) O 8 /880. BD*( 1) P 1 - C 11 3.07 19.62 0.231 72. CR ( 1) O 8 /881. BD*( 1) P 1 - C 12 3.45 19.65 0.241 94. LP ( 1) O 8 / 99. RY*( 1) P 1 0.26 1.81 0.019 94. LP ( 1) O 8 /101. RY*( 3) P 1 2.98 1.70 0.064 94. LP ( 1) O 8 /102. RY*( 4) P 1 0.54 1.72 0.027 94. LP ( 1) O 8 /103. RY*( 5) P 1 0.59 1.96 0.031 94. LP ( 1) O 8 /104. RY*( 6) P 1 0.33 1.77 0.022 94. LP ( 1) O 8 /105. RY*( 7) P 1 0.39 1.73 0.024 94. LP ( 1) O 8 /125. RY*( 27) P 1 0.08 7.11 0.022 94. LP ( 1) O 8 /338. RY*( 2) H 10 0.05 2.74 0.011 94. LP ( 1) O 8 /342. RY*( 1) C 11 0.06 2.27 0.011 94. LP ( 1) O 8 /345. RY*( 4) C 11 0.10 1.56 0.011 94. LP ( 1) O 8 /878. BD*( 1) P 1 - C 2 0.99 0.81 0.026 94. LP ( 1) O 8 /880. BD*( 1) P 1 - C 11 7.05 0.76 0.068 94. LP ( 1) O 8 /881. BD*( 1) P 1 - C 12 3.79 0.80 0.050 94. LP ( 1) O 8 /884. BD*( 1) C 2 - C 4 0.08 1.13 0.008 94. LP ( 1) O 8 /899. BD*( 1) C 11 - C 26 0.45 0.95 0.019 94. LP ( 1) O 8 /900. BD*( 1) C 11 - H 34 0.21 0.98 0.013 94. LP ( 1) O 8 /904. BD*( 1) C 12 - C 27 0.05 0.95 0.006 95. LP ( 2) O 8 /100. RY*( 2) P 1 3.88 1.83 0.077 95. LP ( 2) O 8 /104. RY*( 6) P 1 0.26 1.63 0.019 95. LP ( 2) O 8 /107. RY*( 9) P 1 0.07 2.81 0.013 95. LP ( 2) O 8 /108. RY*( 10) P 1 0.10 2.02 0.013 95. LP ( 2) O 8 /115. RY*( 17) P 1 0.10 2.79 0.016 95. LP ( 2) O 8 /121. RY*( 23) P 1 0.05 6.95 0.017 95. LP ( 2) O 8 /344. RY*( 3) C 11 0.06 1.83 0.009 95. LP ( 2) O 8 /878. BD*( 1) P 1 - C 2 11.53 0.66 0.079 95. LP ( 2) O 8 /879. BD*( 1) P 1 - H 10 1.33 0.67 0.027 95. LP ( 2) O 8 /880. BD*( 1) P 1 - C 11 0.22 0.62 0.011 95. LP ( 2) O 8 /881. BD*( 1) P 1 - C 12 4.03 0.65 0.046 95. LP ( 2) O 8 /882. BD*( 1) C 2 - C 3 0.17 0.99 0.012 95. LP ( 2) O 8 /883. BD*( 2) C 2 - C 3 0.25 0.45 0.010 95. LP ( 2) O 8 /887. BD*( 1) C 4 - C 6 0.07 1.00 0.007 95. LP ( 2) O 8 /899. BD*( 1) C 11 - C 26 0.07 0.81 0.007 95. LP ( 2) O 8 /900. BD*( 1) C 11 - H 34 0.07 0.84 0.007 96. LP ( 3) O 8 /101. RY*( 3) P 1 0.82 1.86 0.038 96. LP ( 3) O 8 /102. RY*( 4) P 1 1.79 1.87 0.056 96. LP ( 3) O 8 /103. RY*( 5) P 1 0.87 2.12 0.041 96. LP ( 3) O 8 /105. RY*( 7) P 1 0.26 1.89 0.022 96. LP ( 3) O 8 /108. RY*( 10) P 1 0.08 2.33 0.013 96. LP ( 3) O 8 /110. RY*( 12) P 1 0.16 2.60 0.019 96. LP ( 3) O 8 /112. RY*( 14) P 1 0.13 2.89 0.019 96. LP ( 3) O 8 /115. RY*( 17) P 1 0.08 3.09 0.015 96. LP ( 3) O 8 /878. BD*( 1) P 1 - C 2 0.08 0.97 0.008 96. LP ( 3) O 8 /879. BD*( 1) P 1 - H 10 3.03 0.97 0.050 96. LP ( 3) O 8 /880. BD*( 1) P 1 - C 11 0.10 0.92 0.009 96. LP ( 3) O 8 /881. BD*( 1) P 1 - C 12 4.84 0.95 0.063 97. LP ( 4) O 8 / 99. RY*( 1) P 1 30.18 1.95 0.236 97. LP ( 4) O 8 /102. RY*( 4) P 1 0.93 1.86 0.041 97. LP ( 4) O 8 /103. RY*( 5) P 1 1.19 2.10 0.050 97. LP ( 4) O 8 /104. RY*( 6) P 1 0.84 1.91 0.040 97. LP ( 4) O 8 /106. RY*( 8) P 1 0.16 1.81 0.017 97. LP ( 4) O 8 /111. RY*( 13) P 1 0.08 2.56 0.014 97. LP ( 4) O 8 /112. RY*( 14) P 1 0.06 2.88 0.013 97. LP ( 4) O 8 /113. RY*( 15) P 1 0.14 3.46 0.022 97. LP ( 4) O 8 /116. RY*( 18) P 1 0.35 4.44 0.039 97. LP ( 4) O 8 /119. RY*( 21) P 1 0.18 12.16 0.046 97. LP ( 4) O 8 /121. RY*( 23) P 1 0.22 7.24 0.039 97. LP ( 4) O 8 /122. RY*( 24) P 1 0.23 3.25 0.027 97. LP ( 4) O 8 /123. RY*( 25) P 1 0.05 3.47 0.013 97. LP ( 4) O 8 /124. RY*( 26) P 1 0.11 3.91 0.020 97. LP ( 4) O 8 /125. RY*( 27) P 1 0.23 7.25 0.040 97. LP ( 4) O 8 /126. RY*( 28) P 1 0.16 7.46 0.035 97. LP ( 4) O 8 /129. RY*( 3) C 2 0.20 1.75 0.019 97. LP ( 4) O 8 /130. RY*( 4) C 2 0.89 1.88 0.041 97. LP ( 4) O 8 /136. RY*( 10) C 2 0.05 3.26 0.013 97. LP ( 4) O 8 /342. RY*( 1) C 11 0.12 2.41 0.017 97. LP ( 4) O 8 /346. RY*( 5) C 11 0.07 2.22 0.012 97. LP ( 4) O 8 /348. RY*( 7) C 11 0.05 2.03 0.010 97. LP ( 4) O 8 /368. RY*( 1) C 12 0.10 2.34 0.015 97. LP ( 4) O 8 /369. RY*( 2) C 12 0.11 2.04 0.015 97. LP ( 4) O 8 /374. RY*( 7) C 12 0.13 1.87 0.015 97. LP ( 4) O 8 /878. BD*( 1) P 1 - C 2 0.30 0.95 0.016 97. LP ( 4) O 8 /879. BD*( 1) P 1 - H 10 59.04 0.96 0.223 97. LP ( 4) O 8 /880. BD*( 1) P 1 - C 11 61.28 0.91 0.220 97. LP ( 4) O 8 /881. BD*( 1) P 1 - C 12 32.96 0.94 0.167 97. LP ( 4) O 8 /883. BD*( 2) C 2 - C 3 0.09 0.74 0.007 97. LP ( 4) O 8 /884. BD*( 1) C 2 - C 4 0.64 1.27 0.028 97. LP ( 4) O 8 /885. BD*( 1) C 3 - C 5 0.09 1.29 0.010 97. LP ( 4) O 8 /899. BD*( 1) C 11 - C 26 0.08 1.10 0.009 97. LP ( 4) O 8 /900. BD*( 1) C 11 - H 34 0.06 1.12 0.008 97. LP ( 4) O 8 /902. BD*( 1) C 12 - H 24 0.24 1.10 0.016 within unit 2 None above threshold from unit 2 to unit 3 72. CR ( 1) O 8 / 98. LP*( 1)Si 9 16.78 19.50 0.556 72. CR ( 1) O 8 /309. RY*( 1)Si 9 0.07 20.82 0.034 72. CR ( 1) O 8 /310. RY*( 2)Si 9 0.19 20.86 0.057 72. CR ( 1) O 8 /311. RY*( 3)Si 9 1.04 20.79 0.131 72. CR ( 1) O 8 /898. BD*( 1)Si 9 - H 49 0.07 19.71 0.033 94. LP ( 1) O 8 / 98. LP*( 1)Si 9 12.39 0.65 0.086 94. LP ( 1) O 8 /310. RY*( 2)Si 9 0.79 2.00 0.036 94. LP ( 1) O 8 /311. RY*( 3)Si 9 1.96 1.94 0.056 94. LP ( 1) O 8 /317. RY*( 9)Si 9 0.16 1.71 0.015 94. LP ( 1) O 8 /320. RY*( 12)Si 9 0.08 1.83 0.011 94. LP ( 1) O 8 /321. RY*( 13)Si 9 0.14 2.30 0.016 94. LP ( 1) O 8 /322. RY*( 14)Si 9 0.13 1.69 0.013 94. LP ( 1) O 8 /327. RY*( 19)Si 9 0.05 2.50 0.010 94. LP ( 1) O 8 /395. RY*( 2) C 13 0.06 1.84 0.009 94. LP ( 1) O 8 /396. RY*( 3) C 13 0.09 1.82 0.012 94. LP ( 1) O 8 /688. RY*( 2) C 38 0.07 2.02 0.010 94. LP ( 1) O 8 /689. RY*( 3) C 38 0.10 1.54 0.011 94. LP ( 1) O 8 /896. BD*( 1)Si 9 - C 13 1.02 0.83 0.026 94. LP ( 1) O 8 /897. BD*( 1)Si 9 - C 38 2.10 0.82 0.037 94. LP ( 1) O 8 /898. BD*( 1)Si 9 - H 49 4.58 0.86 0.056 94. LP ( 1) O 8 /906. BD*( 2) C 13 - C 14 0.14 0.60 0.009 94. LP ( 1) O 8 /924. BD*( 1) C 38 - C 39 0.11 1.14 0.010 95. LP ( 2) O 8 / 98. LP*( 1)Si 9 1.72 0.51 0.028 95. LP ( 2) O 8 /309. RY*( 1)Si 9 3.69 1.83 0.075 95. LP ( 2) O 8 /310. RY*( 2)Si 9 0.36 1.86 0.024 95. LP ( 2) O 8 /311. RY*( 3)Si 9 0.20 1.80 0.017 95. LP ( 2) O 8 /317. RY*( 9)Si 9 0.11 1.57 0.012 95. LP ( 2) O 8 /320. RY*( 12)Si 9 0.07 1.69 0.010 95. LP ( 2) O 8 /322. RY*( 14)Si 9 0.08 1.55 0.010 95. LP ( 2) O 8 /896. BD*( 1)Si 9 - C 13 6.70 0.68 0.061 95. LP ( 2) O 8 /897. BD*( 1)Si 9 - C 38 6.59 0.68 0.061 95. LP ( 2) O 8 /898. BD*( 1)Si 9 - H 49 0.06 0.72 0.006 95. LP ( 2) O 8 /906. BD*( 2) C 13 - C 14 0.34 0.45 0.012 95. LP ( 2) O 8 /924. BD*( 1) C 38 - C 39 0.15 0.99 0.011 95. LP ( 2) O 8 /925. BD*( 2) C 38 - C 39 0.06 0.45 0.005 95. LP ( 2) O 8 /929. BD*( 1) C 40 - C 43 0.09 1.00 0.008 96. LP ( 3) O 8 / 98. LP*( 1)Si 9 279.48 0.81 0.425 96. LP ( 3) O 8 /309. RY*( 1)Si 9 0.50 2.13 0.031 96. LP ( 3) O 8 /310. RY*( 2)Si 9 2.44 2.16 0.070 96. LP ( 3) O 8 /311. RY*( 3)Si 9 1.14 2.10 0.047 96. LP ( 3) O 8 /312. RY*( 4)Si 9 0.15 2.37 0.019 96. LP ( 3) O 8 /313. RY*( 5)Si 9 1.67 2.42 0.061 96. LP ( 3) O 8 /315. RY*( 7)Si 9 0.26 2.27 0.024 96. LP ( 3) O 8 /316. RY*( 8)Si 9 1.13 2.79 0.054 96. LP ( 3) O 8 /318. RY*( 10)Si 9 0.82 2.49 0.044 96. LP ( 3) O 8 /319. RY*( 11)Si 9 0.07 1.77 0.011 96. LP ( 3) O 8 /321. RY*( 13)Si 9 0.35 2.46 0.028 96. LP ( 3) O 8 /322. RY*( 14)Si 9 0.24 1.85 0.020 96. LP ( 3) O 8 /323. RY*( 15)Si 9 0.68 2.24 0.038 96. LP ( 3) O 8 /325. RY*( 17)Si 9 0.84 3.72 0.054 96. LP ( 3) O 8 /326. RY*( 18)Si 9 1.12 4.69 0.070 96. LP ( 3) O 8 /330. RY*( 22)Si 9 0.41 3.22 0.035 96. LP ( 3) O 8 /333. RY*( 25)Si 9 0.12 2.74 0.017 96. LP ( 3) O 8 /394. RY*( 1) C 13 0.54 2.36 0.034 96. LP ( 3) O 8 /395. RY*( 2) C 13 0.52 2.00 0.031 96. LP ( 3) O 8 /396. RY*( 3) C 13 1.21 1.98 0.047 96. LP ( 3) O 8 /397. RY*( 4) C 13 0.10 1.73 0.013 96. LP ( 3) O 8 /400. RY*( 7) C 13 0.13 2.92 0.019 96. LP ( 3) O 8 /404. RY*( 11) C 13 0.11 2.83 0.017 96. LP ( 3) O 8 /451. RY*( 6) C 15 0.07 2.75 0.013 96. LP ( 3) O 8 /453. RY*( 8) C 15 0.05 2.44 0.011 96. LP ( 3) O 8 /555. RY*( 1) H 20 0.08 1.50 0.011 96. LP ( 3) O 8 /687. RY*( 1) C 38 0.62 2.26 0.036 96. LP ( 3) O 8 /688. RY*( 2) C 38 0.23 2.17 0.022 96. LP ( 3) O 8 /689. RY*( 3) C 38 0.67 1.70 0.032 96. LP ( 3) O 8 /690. RY*( 4) C 38 0.27 1.86 0.021 96. LP ( 3) O 8 /692. RY*( 6) C 38 0.18 2.38 0.020 96. LP ( 3) O 8 /713. RY*( 1) C 39 0.10 2.31 0.015 96. LP ( 3) O 8 /717. RY*( 5) C 39 0.17 2.31 0.019 96. LP ( 3) O 8 /791. RY*( 1) H 42 0.16 1.48 0.015 96. LP ( 3) O 8 /868. RY*( 1) H 49 0.12 1.60 0.013 96. LP ( 3) O 8 /869. RY*( 2) H 49 0.09 2.77 0.016 96. LP ( 3) O 8 /870. RY*( 3) H 49 0.08 3.19 0.016 96. LP ( 3) O 8 /872. RY*( 5) H 49 0.05 2.86 0.012 96. LP ( 3) O 8 /896. BD*( 1)Si 9 - C 13 2.62 0.99 0.048 96. LP ( 3) O 8 /897. BD*( 1)Si 9 - C 38 3.47 0.98 0.056 96. LP ( 3) O 8 /898. BD*( 1)Si 9 - H 49 3.34 1.02 0.056 96. LP ( 3) O 8 /905. BD*( 1) C 13 - C 14 0.13 1.29 0.012 96. LP ( 3) O 8 /907. BD*( 1) C 13 - C 15 0.28 1.29 0.018 96. LP ( 3) O 8 /924. BD*( 1) C 38 - C 39 0.06 1.29 0.009 96. LP ( 3) O 8 /926. BD*( 1) C 38 - C 40 0.39 1.29 0.022 96. LP ( 3) O 8 /927. BD*( 1) C 39 - C 41 0.07 1.30 0.009 97. LP ( 4) O 8 / 98. LP*( 1)Si 9 24.82 0.79 0.127 97. LP ( 4) O 8 /309. RY*( 1)Si 9 0.39 2.11 0.028 97. LP ( 4) O 8 /310. RY*( 2)Si 9 1.23 2.15 0.051 97. LP ( 4) O 8 /311. RY*( 3)Si 9 0.49 2.08 0.032 97. LP ( 4) O 8 /312. RY*( 4)Si 9 0.38 2.35 0.030 97. LP ( 4) O 8 /313. RY*( 5)Si 9 0.24 2.40 0.024 97. LP ( 4) O 8 /314. RY*( 6)Si 9 0.07 1.92 0.011 97. LP ( 4) O 8 /315. RY*( 7)Si 9 0.21 2.25 0.022 97. LP ( 4) O 8 /316. RY*( 8)Si 9 0.07 2.78 0.013 97. LP ( 4) O 8 /321. RY*( 13)Si 9 0.11 2.44 0.016 97. LP ( 4) O 8 /323. RY*( 15)Si 9 0.13 2.23 0.017 97. LP ( 4) O 8 /324. RY*( 16)Si 9 0.11 2.37 0.016 97. LP ( 4) O 8 /325. RY*( 17)Si 9 0.19 3.71 0.026 97. LP ( 4) O 8 /328. RY*( 20)Si 9 0.09 2.76 0.016 97. LP ( 4) O 8 /332. RY*( 24)Si 9 0.08 2.44 0.014 97. LP ( 4) O 8 /896. BD*( 1)Si 9 - C 13 0.14 0.97 0.011 97. LP ( 4) O 8 /897. BD*( 1)Si 9 - C 38 0.13 0.97 0.011 97. LP ( 4) O 8 /898. BD*( 1)Si 9 - H 49 0.44 1.00 0.021 from unit 3 to unit 1 19. BD ( 1)Si 9 - C 13 /879. BD*( 1) P 1 - H 10 0.14 0.84 0.010 19. BD ( 1)Si 9 - C 13 /881. BD*( 1) P 1 - C 12 0.14 0.82 0.010 20. BD ( 1)Si 9 - C 38 / 99. RY*( 1) P 1 0.06 1.84 0.009 20. BD ( 1)Si 9 - C 38 /881. BD*( 1) P 1 - C 12 0.19 0.83 0.011 21. BD ( 1)Si 9 - H 49 / 99. RY*( 1) P 1 0.15 1.73 0.014 21. BD ( 1)Si 9 - H 49 /129. RY*( 3) C 2 0.09 1.53 0.011 21. BD ( 1)Si 9 - H 49 /879. BD*( 1) P 1 - H 10 0.32 0.74 0.014 21. BD ( 1)Si 9 - H 49 /880. BD*( 1) P 1 - C 11 0.36 0.69 0.015 21. BD ( 1)Si 9 - H 49 /881. BD*( 1) P 1 - C 12 0.14 0.72 0.009 29. BD ( 2) C 13 - C 14 /184. RY*( 6) C 4 0.16 2.43 0.020 29. BD ( 2) C 13 - C 14 /186. RY*( 8) C 4 0.09 2.34 0.014 29. BD ( 2) C 13 - C 14 /883. BD*( 2) C 2 - C 3 0.05 0.35 0.004 29. BD ( 2) C 13 - C 14 /888. BD*( 2) C 4 - C 6 0.34 0.35 0.010 35. BD ( 1) C 15 - H 20 /879. BD*( 1) P 1 - H 10 0.06 0.86 0.007 37. BD ( 2) C 16 - C 18 /888. BD*( 2) C 4 - C 6 0.13 0.35 0.006 54. BD ( 1) C 40 - H 44 /878. BD*( 1) P 1 - C 2 0.08 0.85 0.007 74. CR ( 2)Si 9 / 99. RY*( 1) P 1 0.08 7.59 0.022 74. CR ( 2)Si 9 /879. BD*( 1) P 1 - H 10 0.17 6.60 0.031 74. CR ( 2)Si 9 /880. BD*( 1) P 1 - C 11 0.11 6.55 0.025 74. CR ( 2)Si 9 /881. BD*( 1) P 1 - C 12 0.25 6.58 0.038 98. LP*( 1)Si 9 / 99. RY*( 1) P 1 0.74 1.16 0.061 98. LP*( 1)Si 9 /103. RY*( 5) P 1 0.08 1.31 0.022 98. LP*( 1)Si 9 /105. RY*( 7) P 1 0.05 1.08 0.017 98. LP*( 1)Si 9 /343. RY*( 2) C 11 0.05 1.21 0.018 98. LP*( 1)Si 9 /345. RY*( 4) C 11 0.16 0.91 0.027 98. LP*( 1)Si 9 /878. BD*( 1) P 1 - C 2 0.22 0.16 0.012 98. LP*( 1)Si 9 /879. BD*( 1) P 1 - H 10 2.65 0.17 0.037 98. LP*( 1)Si 9 /880. BD*( 1) P 1 - C 11 9.01 0.12 0.057 98. LP*( 1)Si 9 /881. BD*( 1) P 1 - C 12 5.00 0.15 0.050 98. LP*( 1)Si 9 /900. BD*( 1) C 11 - H 34 0.05 0.33 0.009 925. BD*( 2) C 38 - C 39 /879. BD*( 1) P 1 - H 10 0.13 0.22 0.009 from unit 3 to unit 2 19. BD ( 1)Si 9 - C 13 /283. RY*( 1) O 8 0.23 2.02 0.019 19. BD ( 1)Si 9 - C 13 /285. RY*( 3) O 8 0.15 1.61 0.014 19. BD ( 1)Si 9 - C 13 /286. RY*( 4) O 8 0.13 2.20 0.015 19. BD ( 1)Si 9 - C 13 /287. RY*( 5) O 8 0.08 3.01 0.014 20. BD ( 1)Si 9 - C 38 /283. RY*( 1) O 8 0.21 2.02 0.019 20. BD ( 1)Si 9 - C 38 /284. RY*( 2) O 8 0.16 2.28 0.017 20. BD ( 1)Si 9 - C 38 /286. RY*( 4) O 8 0.19 2.20 0.018 20. BD ( 1)Si 9 - C 38 /289. RY*( 7) O 8 0.11 3.36 0.017 21. BD ( 1)Si 9 - H 49 /283. RY*( 1) O 8 1.95 1.91 0.055 21. BD ( 1)Si 9 - H 49 /284. RY*( 2) O 8 1.49 2.17 0.051 21. BD ( 1)Si 9 - H 49 /285. RY*( 3) O 8 0.42 1.50 0.022 21. BD ( 1)Si 9 - H 49 /286. RY*( 4) O 8 0.65 2.09 0.033 21. BD ( 1)Si 9 - H 49 /288. RY*( 6) O 8 0.06 2.86 0.012 29. BD ( 2) C 13 - C 14 /284. RY*( 2) O 8 0.05 2.00 0.010 35. BD ( 1) C 15 - H 20 /286. RY*( 4) O 8 0.05 2.21 0.009 98. LP*( 1)Si 9 /283. RY*( 1) O 8 1.15 1.34 0.088 98. LP*( 1)Si 9 /287. RY*( 5) O 8 0.09 2.33 0.033 98. LP*( 1)Si 9 /288. RY*( 6) O 8 0.25 2.29 0.054 98. LP*( 1)Si 9 /291. RY*( 9) O 8 0.07 4.38 0.040 within unit 3 19. BD ( 1)Si 9 - C 13 / 98. LP*( 1)Si 9 1.17 0.68 0.027 19. BD ( 1)Si 9 - C 13 /420. RY*( 1) C 14 2.17 2.09 0.061 19. BD ( 1)Si 9 - C 13 /446. RY*( 1) C 15 2.26 2.14 0.063 19. BD ( 1)Si 9 - C 13 /896. BD*( 1)Si 9 - C 13 0.58 0.86 0.020 19. BD ( 1)Si 9 - C 13 /897. BD*( 1)Si 9 - C 38 1.82 0.85 0.035 19. BD ( 1)Si 9 - C 13 /898. BD*( 1)Si 9 - H 49 1.32 0.89 0.031 19. BD ( 1)Si 9 - C 13 /905. BD*( 1) C 13 - C 14 0.99 1.16 0.030 19. BD ( 1)Si 9 - C 13 /907. BD*( 1) C 13 - C 15 1.35 1.16 0.036 19. BD ( 1)Si 9 - C 13 /908. BD*( 1) C 14 - C 16 5.93 1.17 0.075 19. BD ( 1)Si 9 - C 13 /909. BD*( 1) C 14 - H 19 0.60 1.05 0.023 19. BD ( 1)Si 9 - C 13 /910. BD*( 1) C 15 - C 17 6.08 1.18 0.076 19. BD ( 1)Si 9 - C 13 /912. BD*( 1) C 15 - H 20 0.56 1.06 0.022 19. BD ( 1)Si 9 - C 13 /926. BD*( 1) C 38 - C 40 1.72 1.16 0.040 20. BD ( 1)Si 9 - C 38 / 98. LP*( 1)Si 9 0.99 0.68 0.025 20. BD ( 1)Si 9 - C 38 /713. RY*( 1) C 39 2.12 2.18 0.061 20. BD ( 1)Si 9 - C 38 /739. RY*( 1) C 40 2.18 2.17 0.062 20. BD ( 1)Si 9 - C 38 /896. BD*( 1)Si 9 - C 13 1.95 0.86 0.037 20. BD ( 1)Si 9 - C 38 /897. BD*( 1)Si 9 - C 38 0.58 0.85 0.020 20. BD ( 1)Si 9 - C 38 /898. BD*( 1)Si 9 - H 49 1.16 0.89 0.029 20. BD ( 1)Si 9 - C 38 /905. BD*( 1) C 13 - C 14 1.72 1.17 0.040 20. BD ( 1)Si 9 - C 38 /924. BD*( 1) C 38 - C 39 1.28 1.17 0.035 20. BD ( 1)Si 9 - C 38 /926. BD*( 1) C 38 - C 40 0.85 1.16 0.028 20. BD ( 1)Si 9 - C 38 /927. BD*( 1) C 39 - C 41 5.58 1.17 0.073 20. BD ( 1)Si 9 - C 38 /928. BD*( 1) C 39 - H 42 0.58 1.05 0.022 20. BD ( 1)Si 9 - C 38 /929. BD*( 1) C 40 - C 43 5.90 1.18 0.075 20. BD ( 1)Si 9 - C 38 /931. BD*( 1) C 40 - H 44 0.57 1.05 0.022 21. BD ( 1)Si 9 - H 49 / 98. LP*( 1)Si 9 1.37 0.57 0.027 21. BD ( 1)Si 9 - H 49 /310. RY*( 2)Si 9 0.63 1.92 0.031 21. BD ( 1)Si 9 - H 49 /311. RY*( 3)Si 9 0.52 1.86 0.028 21. BD ( 1)Si 9 - H 49 /312. RY*( 4)Si 9 0.53 2.13 0.030 21. BD ( 1)Si 9 - H 49 /316. RY*( 8)Si 9 1.03 2.56 0.046 21. BD ( 1)Si 9 - H 49 /318. RY*( 10)Si 9 1.17 2.25 0.046 21. BD ( 1)Si 9 - H 49 /325. RY*( 17)Si 9 0.90 3.49 0.050 21. BD ( 1)Si 9 - H 49 /326. RY*( 18)Si 9 1.34 4.45 0.070 21. BD ( 1)Si 9 - H 49 /395. RY*( 2) C 13 2.58 1.77 0.061 21. BD ( 1)Si 9 - H 49 /688. RY*( 2) C 38 2.22 1.94 0.059 21. BD ( 1)Si 9 - H 49 /896. BD*( 1)Si 9 - C 13 3.49 0.75 0.046 21. BD ( 1)Si 9 - H 49 /897. BD*( 1)Si 9 - C 38 2.74 0.75 0.041 21. BD ( 1)Si 9 - H 49 /907. BD*( 1) C 13 - C 15 3.32 1.06 0.053 21. BD ( 1)Si 9 - H 49 /924. BD*( 1) C 38 - C 39 0.59 1.06 0.022 21. BD ( 1)Si 9 - H 49 /925. BD*( 2) C 38 - C 39 1.68 0.52 0.029 28. BD ( 1) C 13 - C 14 /446. RY*( 1) C 15 1.25 2.36 0.049 28. BD ( 1) C 13 - C 14 /448. RY*( 3) C 15 0.61 2.05 0.032 28. BD ( 1) C 13 - C 14 /472. RY*( 1) C 16 0.81 2.38 0.039 28. BD ( 1) C 13 - C 14 /473. RY*( 2) C 16 0.64 2.43 0.035 28. BD ( 1) C 13 - C 14 /896. BD*( 1)Si 9 - C 13 1.16 1.07 0.032 28. BD ( 1) C 13 - C 14 /907. BD*( 1) C 13 - C 15 2.62 1.37 0.054 28. BD ( 1) C 13 - C 14 /908. BD*( 1) C 14 - C 16 1.90 1.38 0.046 28. BD ( 1) C 13 - C 14 /909. BD*( 1) C 14 - H 19 0.78 1.26 0.028 28. BD ( 1) C 13 - C 14 /912. BD*( 1) C 15 - H 20 3.97 1.27 0.063 28. BD ( 1) C 13 - C 14 /915. BD*( 1) C 16 - H 21 2.91 1.26 0.054 29. BD ( 2) C 13 - C 14 / 98. LP*( 1)Si 9 8.97 0.40 0.054 29. BD ( 2) C 13 - C 14 /449. RY*( 4) C 15 0.86 1.65 0.037 29. BD ( 2) C 13 - C 14 /474. RY*( 3) C 16 1.71 0.84 0.037 29. BD ( 2) C 13 - C 14 /897. BD*( 1)Si 9 - C 38 1.26 0.58 0.026 29. BD ( 2) C 13 - C 14 /911. BD*( 2) C 15 - C 17 28.33 0.36 0.090 29. BD ( 2) C 13 - C 14 /914. BD*( 2) C 16 - C 18 26.38 0.35 0.086 30. BD ( 1) C 13 - C 15 /420. RY*( 1) C 14 1.33 2.30 0.050 30. BD ( 1) C 13 - C 15 /423. RY*( 4) C 14 0.61 2.57 0.035 30. BD ( 1) C 13 - C 15 /498. RY*( 1) C 17 1.03 2.31 0.044 30. BD ( 1) C 13 - C 15 /499. RY*( 2) C 17 0.78 2.22 0.037 30. BD ( 1) C 13 - C 15 /896. BD*( 1)Si 9 - C 13 1.44 1.06 0.035 30. BD ( 1) C 13 - C 15 /905. BD*( 1) C 13 - C 14 2.51 1.37 0.052 30. BD ( 1) C 13 - C 15 /909. BD*( 1) C 14 - H 19 3.79 1.26 0.062 30. BD ( 1) C 13 - C 15 /910. BD*( 1) C 15 - C 17 1.95 1.39 0.046 30. BD ( 1) C 13 - C 15 /912. BD*( 1) C 15 - H 20 0.76 1.26 0.028 30. BD ( 1) C 13 - C 15 /917. BD*( 1) C 17 - H 22 3.10 1.26 0.056 31. BD ( 1) C 14 - C 16 /394. RY*( 1) C 13 1.29 2.45 0.050 31. BD ( 1) C 14 - C 16 /524. RY*( 1) C 18 0.85 2.37 0.040 31. BD ( 1) C 14 - C 16 /525. RY*( 2) C 18 0.92 2.54 0.043 31. BD ( 1) C 14 - C 16 /896. BD*( 1)Si 9 - C 13 3.76 1.07 0.057 31. BD ( 1) C 14 - C 16 /905. BD*( 1) C 13 - C 14 2.55 1.38 0.053 31. BD ( 1) C 14 - C 16 /909. BD*( 1) C 14 - H 19 0.53 1.26 0.023 31. BD ( 1) C 14 - C 16 /913. BD*( 1) C 16 - C 18 1.81 1.39 0.045 31. BD ( 1) C 14 - C 16 /915. BD*( 1) C 16 - H 21 0.67 1.26 0.026 31. BD ( 1) C 14 - C 16 /918. BD*( 1) C 18 - H 23 2.96 1.26 0.055 32. BD ( 1) C 14 - H 19 /394. RY*( 1) C 13 2.01 2.25 0.060 32. BD ( 1) C 14 - H 19 /398. RY*( 5) C 13 0.58 2.16 0.032 32. BD ( 1) C 14 - H 19 /472. RY*( 1) C 16 1.84 2.19 0.057 32. BD ( 1) C 14 - H 19 /550. RY*( 1) H 19 0.50 1.71 0.026 32. BD ( 1) C 14 - H 19 /560. RY*( 1) H 21 0.52 1.72 0.027 32. BD ( 1) C 14 - H 19 /905. BD*( 1) C 13 - C 14 0.58 1.18 0.023 32. BD ( 1) C 14 - H 19 /907. BD*( 1) C 13 - C 15 5.77 1.18 0.074 32. BD ( 1) C 14 - H 19 /913. BD*( 1) C 16 - C 18 4.59 1.19 0.066 32. BD ( 1) C 14 - H 19 /915. BD*( 1) C 16 - H 21 0.56 1.06 0.022 33. BD ( 1) C 15 - C 17 /394. RY*( 1) C 13 1.32 2.45 0.051 33. BD ( 1) C 15 - C 17 /524. RY*( 1) C 18 0.87 2.37 0.041 33. BD ( 1) C 15 - C 17 /525. RY*( 2) C 18 0.74 2.54 0.039 33. BD ( 1) C 15 - C 17 /896. BD*( 1)Si 9 - C 13 3.83 1.07 0.058 33. BD ( 1) C 15 - C 17 /907. BD*( 1) C 13 - C 15 2.45 1.38 0.052 33. BD ( 1) C 15 - C 17 /912. BD*( 1) C 15 - H 20 0.61 1.27 0.025 33. BD ( 1) C 15 - C 17 /916. BD*( 1) C 17 - C 18 1.83 1.39 0.045 33. BD ( 1) C 15 - C 17 /917. BD*( 1) C 17 - H 22 0.73 1.27 0.027 33. BD ( 1) C 15 - C 17 /918. BD*( 1) C 18 - H 23 2.94 1.26 0.055 34. BD ( 2) C 15 - C 17 /526. RY*( 3) C 18 1.45 0.86 0.035 34. BD ( 2) C 15 - C 17 /906. BD*( 2) C 13 - C 14 27.81 0.35 0.088 34. BD ( 2) C 15 - C 17 /914. BD*( 2) C 16 - C 18 29.75 0.35 0.091 35. BD ( 1) C 15 - H 20 /394. RY*( 1) C 13 1.69 2.25 0.055 35. BD ( 1) C 15 - H 20 /498. RY*( 1) C 17 1.38 2.11 0.048 35. BD ( 1) C 15 - H 20 /905. BD*( 1) C 13 - C 14 5.59 1.18 0.072 35. BD ( 1) C 15 - H 20 /907. BD*( 1) C 13 - C 15 0.50 1.17 0.022 35. BD ( 1) C 15 - H 20 /916. BD*( 1) C 17 - C 18 4.73 1.18 0.067 35. BD ( 1) C 15 - H 20 /917. BD*( 1) C 17 - H 22 0.56 1.06 0.022 36. BD ( 1) C 16 - C 18 /420. RY*( 1) C 14 0.83 2.31 0.039 36. BD ( 1) C 16 - C 18 /421. RY*( 2) C 14 1.06 2.21 0.043 36. BD ( 1) C 16 - C 18 /498. RY*( 1) C 17 0.91 2.32 0.041 36. BD ( 1) C 16 - C 18 /499. RY*( 2) C 17 1.10 2.23 0.044 36. BD ( 1) C 16 - C 18 /908. BD*( 1) C 14 - C 16 1.94 1.39 0.046 36. BD ( 1) C 16 - C 18 /909. BD*( 1) C 14 - H 19 2.94 1.27 0.054 36. BD ( 1) C 16 - C 18 /915. BD*( 1) C 16 - H 21 0.60 1.26 0.025 36. BD ( 1) C 16 - C 18 /916. BD*( 1) C 17 - C 18 1.79 1.39 0.045 36. BD ( 1) C 16 - C 18 /917. BD*( 1) C 17 - H 22 2.91 1.27 0.054 36. BD ( 1) C 16 - C 18 /918. BD*( 1) C 18 - H 23 0.57 1.26 0.024 37. BD ( 2) C 16 - C 18 /422. RY*( 3) C 14 0.51 1.11 0.023 37. BD ( 2) C 16 - C 18 /500. RY*( 3) C 17 1.11 0.96 0.032 37. BD ( 2) C 16 - C 18 /906. BD*( 2) C 13 - C 14 30.54 0.35 0.093 37. BD ( 2) C 16 - C 18 /911. BD*( 2) C 15 - C 17 26.23 0.36 0.087 38. BD ( 1) C 16 - H 21 /420. RY*( 1) C 14 1.92 2.11 0.057 38. BD ( 1) C 16 - H 21 /524. RY*( 1) C 18 1.86 2.17 0.057 38. BD ( 1) C 16 - H 21 /905. BD*( 1) C 13 - C 14 5.31 1.18 0.071 38. BD ( 1) C 16 - H 21 /909. BD*( 1) C 14 - H 19 0.52 1.07 0.021 38. BD ( 1) C 16 - H 21 /916. BD*( 1) C 17 - C 18 4.62 1.19 0.066 38. BD ( 1) C 16 - H 21 /918. BD*( 1) C 18 - H 23 0.50 1.07 0.021 39. BD ( 1) C 17 - C 18 /446. RY*( 1) C 15 1.05 2.36 0.044 39. BD ( 1) C 17 - C 18 /447. RY*( 2) C 15 1.33 2.16 0.048 39. BD ( 1) C 17 - C 18 /472. RY*( 1) C 16 0.94 2.39 0.042 39. BD ( 1) C 17 - C 18 /473. RY*( 2) C 16 0.92 2.43 0.042 39. BD ( 1) C 17 - C 18 /910. BD*( 1) C 15 - C 17 2.04 1.39 0.048 39. BD ( 1) C 17 - C 18 /912. BD*( 1) C 15 - H 20 3.18 1.27 0.057 39. BD ( 1) C 17 - C 18 /913. BD*( 1) C 16 - C 18 1.74 1.39 0.044 39. BD ( 1) C 17 - C 18 /915. BD*( 1) C 16 - H 21 2.96 1.26 0.055 39. BD ( 1) C 17 - C 18 /917. BD*( 1) C 17 - H 22 0.57 1.26 0.024 39. BD ( 1) C 17 - C 18 /918. BD*( 1) C 18 - H 23 0.57 1.26 0.024 40. BD ( 1) C 17 - H 22 /446. RY*( 1) C 15 2.22 2.16 0.062 40. BD ( 1) C 17 - H 22 /450. RY*( 5) C 15 0.55 2.08 0.030 40. BD ( 1) C 17 - H 22 /524. RY*( 1) C 18 1.71 2.17 0.055 40. BD ( 1) C 17 - H 22 /525. RY*( 2) C 18 0.55 2.34 0.032 40. BD ( 1) C 17 - H 22 /565. RY*( 1) H 22 0.56 1.75 0.028 40. BD ( 1) C 17 - H 22 /570. RY*( 1) H 23 0.51 1.61 0.026 40. BD ( 1) C 17 - H 22 /907. BD*( 1) C 13 - C 15 5.77 1.18 0.074 40. BD ( 1) C 17 - H 22 /912. BD*( 1) C 15 - H 20 0.51 1.07 0.021 40. BD ( 1) C 17 - H 22 /913. BD*( 1) C 16 - C 18 4.55 1.19 0.066 40. BD ( 1) C 17 - H 22 /918. BD*( 1) C 18 - H 23 0.51 1.06 0.021 41. BD ( 1) C 18 - H 23 /472. RY*( 1) C 16 1.90 2.19 0.058 41. BD ( 1) C 18 - H 23 /498. RY*( 1) C 17 2.18 2.12 0.061 41. BD ( 1) C 18 - H 23 /908. BD*( 1) C 14 - C 16 4.74 1.19 0.067 41. BD ( 1) C 18 - H 23 /910. BD*( 1) C 15 - C 17 4.82 1.20 0.068 41. BD ( 1) C 18 - H 23 /915. BD*( 1) C 16 - H 21 0.52 1.07 0.021 41. BD ( 1) C 18 - H 23 /917. BD*( 1) C 17 - H 22 0.51 1.07 0.021 47. BD ( 1) C 38 - C 39 / 98. LP*( 1)Si 9 0.55 0.89 0.021 47. BD ( 1) C 38 - C 39 /739. RY*( 1) C 40 1.30 2.38 0.050 47. BD ( 1) C 38 - C 39 /740. RY*( 2) C 40 0.51 2.27 0.031 47. BD ( 1) C 38 - C 39 /741. RY*( 3) C 40 0.52 2.17 0.030 47. BD ( 1) C 38 - C 39 /765. RY*( 1) C 41 0.91 2.34 0.041 47. BD ( 1) C 38 - C 39 /766. RY*( 2) C 41 0.84 2.28 0.039 47. BD ( 1) C 38 - C 39 /897. BD*( 1)Si 9 - C 38 1.14 1.06 0.031 47. BD ( 1) C 38 - C 39 /926. BD*( 1) C 38 - C 40 2.50 1.37 0.052 47. BD ( 1) C 38 - C 39 /927. BD*( 1) C 39 - C 41 1.90 1.38 0.046 47. BD ( 1) C 38 - C 39 /928. BD*( 1) C 39 - H 42 0.79 1.26 0.028 47. BD ( 1) C 38 - C 39 /931. BD*( 1) C 40 - H 44 3.82 1.26 0.062 47. BD ( 1) C 38 - C 39 /934. BD*( 1) C 41 - H 46 2.90 1.26 0.054 48. BD ( 2) C 38 - C 39 / 98. LP*( 1)Si 9 2.15 0.40 0.026 48. BD ( 2) C 38 - C 39 /742. RY*( 4) C 40 1.46 1.17 0.040 48. BD ( 2) C 38 - C 39 /767. RY*( 3) C 41 1.63 0.87 0.037 48. BD ( 2) C 38 - C 39 /896. BD*( 1)Si 9 - C 13 0.90 0.58 0.022 48. BD ( 2) C 38 - C 39 /898. BD*( 1)Si 9 - H 49 2.64 0.61 0.039 48. BD ( 2) C 38 - C 39 /930. BD*( 2) C 40 - C 43 28.89 0.35 0.090 48. BD ( 2) C 38 - C 39 /933. BD*( 2) C 41 - C 45 27.16 0.35 0.087 49. BD ( 1) C 38 - C 40 /713. RY*( 1) C 39 1.28 2.39 0.050 49. BD ( 1) C 38 - C 40 /796. RY*( 1) C 43 0.88 2.34 0.041 49. BD ( 1) C 38 - C 40 /797. RY*( 2) C 43 0.87 2.27 0.040 49. BD ( 1) C 38 - C 40 /897. BD*( 1)Si 9 - C 38 1.20 1.06 0.032 49. BD ( 1) C 38 - C 40 /924. BD*( 1) C 38 - C 39 2.48 1.38 0.052 49. BD ( 1) C 38 - C 40 /928. BD*( 1) C 39 - H 42 3.81 1.26 0.062 49. BD ( 1) C 38 - C 40 /929. BD*( 1) C 40 - C 43 1.90 1.39 0.046 49. BD ( 1) C 38 - C 40 /931. BD*( 1) C 40 - H 44 0.77 1.26 0.028 49. BD ( 1) C 38 - C 40 /936. BD*( 1) C 43 - H 47 2.93 1.26 0.054 50. BD ( 1) C 39 - C 41 /687. RY*( 1) C 38 1.25 2.35 0.049 50. BD ( 1) C 39 - C 41 /827. RY*( 1) C 45 0.87 2.37 0.041 50. BD ( 1) C 39 - C 41 /828. RY*( 2) C 45 0.83 2.51 0.041 50. BD ( 1) C 39 - C 41 /897. BD*( 1)Si 9 - C 38 3.67 1.07 0.056 50. BD ( 1) C 39 - C 41 /924. BD*( 1) C 38 - C 39 2.51 1.38 0.053 50. BD ( 1) C 39 - C 41 /928. BD*( 1) C 39 - H 42 0.55 1.26 0.024 50. BD ( 1) C 39 - C 41 /932. BD*( 1) C 41 - C 45 1.79 1.39 0.044 50. BD ( 1) C 39 - C 41 /934. BD*( 1) C 41 - H 46 0.66 1.26 0.026 50. BD ( 1) C 39 - C 41 /937. BD*( 1) C 45 - H 48 2.93 1.26 0.054 51. BD ( 1) C 39 - H 42 /687. RY*( 1) C 38 1.70 2.15 0.054 51. BD ( 1) C 39 - H 42 /765. RY*( 1) C 41 1.26 2.14 0.047 51. BD ( 1) C 39 - H 42 /924. BD*( 1) C 38 - C 39 0.56 1.18 0.023 51. BD ( 1) C 39 - H 42 /926. BD*( 1) C 38 - C 40 5.36 1.18 0.071 51. BD ( 1) C 39 - H 42 /932. BD*( 1) C 41 - C 45 4.51 1.19 0.065 51. BD ( 1) C 39 - H 42 /934. BD*( 1) C 41 - H 46 0.54 1.06 0.021 52. BD ( 1) C 40 - C 43 /687. RY*( 1) C 38 1.24 2.35 0.048 52. BD ( 1) C 40 - C 43 /690. RY*( 4) C 38 0.68 1.94 0.033 52. BD ( 1) C 40 - C 43 /827. RY*( 1) C 45 0.89 2.38 0.041 52. BD ( 1) C 40 - C 43 /828. RY*( 2) C 45 0.82 2.51 0.041 52. BD ( 1) C 40 - C 43 /897. BD*( 1)Si 9 - C 38 3.66 1.07 0.056 52. BD ( 1) C 40 - C 43 /926. BD*( 1) C 38 - C 40 2.55 1.38 0.053 52. BD ( 1) C 40 - C 43 /931. BD*( 1) C 40 - H 44 0.57 1.26 0.024 52. BD ( 1) C 40 - C 43 /935. BD*( 1) C 43 - C 45 1.80 1.39 0.045 52. BD ( 1) C 40 - C 43 /936. BD*( 1) C 43 - H 47 0.68 1.26 0.026 52. BD ( 1) C 40 - C 43 /937. BD*( 1) C 45 - H 48 2.90 1.26 0.054 53. BD ( 2) C 40 - C 43 /689. RY*( 3) C 38 0.51 1.29 0.025 53. BD ( 2) C 40 - C 43 /829. RY*( 3) C 45 1.37 0.87 0.034 53. BD ( 2) C 40 - C 43 /925. BD*( 2) C 38 - C 39 27.71 0.35 0.088 53. BD ( 2) C 40 - C 43 /933. BD*( 2) C 41 - C 45 29.35 0.35 0.091 54. BD ( 1) C 40 - H 44 /687. RY*( 1) C 38 1.66 2.15 0.054 54. BD ( 1) C 40 - H 44 /796. RY*( 1) C 43 1.28 2.14 0.047 54. BD ( 1) C 40 - H 44 /924. BD*( 1) C 38 - C 39 5.32 1.18 0.071 54. BD ( 1) C 40 - H 44 /926. BD*( 1) C 38 - C 40 0.54 1.18 0.023 54. BD ( 1) C 40 - H 44 /935. BD*( 1) C 43 - C 45 4.53 1.19 0.066 54. BD ( 1) C 40 - H 44 /936. BD*( 1) C 43 - H 47 0.54 1.06 0.021 55. BD ( 1) C 41 - C 45 /713. RY*( 1) C 39 0.96 2.40 0.043 55. BD ( 1) C 41 - C 45 /714. RY*( 2) C 39 1.08 2.24 0.044 55. BD ( 1) C 41 - C 45 /796. RY*( 1) C 43 0.83 2.34 0.039 55. BD ( 1) C 41 - C 45 /797. RY*( 2) C 43 1.07 2.27 0.044 55. BD ( 1) C 41 - C 45 /927. BD*( 1) C 39 - C 41 1.96 1.39 0.047 55. BD ( 1) C 41 - C 45 /928. BD*( 1) C 39 - H 42 2.93 1.27 0.054 55. BD ( 1) C 41 - C 45 /934. BD*( 1) C 41 - H 46 0.58 1.26 0.024 55. BD ( 1) C 41 - C 45 /935. BD*( 1) C 43 - C 45 1.74 1.39 0.044 55. BD ( 1) C 41 - C 45 /936. BD*( 1) C 43 - H 47 2.89 1.26 0.054 55. BD ( 1) C 41 - C 45 /937. BD*( 1) C 45 - H 48 0.58 1.26 0.024 56. BD ( 2) C 41 - C 45 /718. RY*( 6) C 39 0.53 3.32 0.041 56. BD ( 2) C 41 - C 45 /798. RY*( 3) C 43 1.11 0.89 0.031 56. BD ( 2) C 41 - C 45 /925. BD*( 2) C 38 - C 39 30.28 0.35 0.092 56. BD ( 2) C 41 - C 45 /930. BD*( 2) C 40 - C 43 27.45 0.35 0.088 57. BD ( 1) C 41 - H 46 /713. RY*( 1) C 39 2.07 2.20 0.060 57. BD ( 1) C 41 - H 46 /827. RY*( 1) C 45 1.79 2.18 0.056 57. BD ( 1) C 41 - H 46 /853. RY*( 1) H 46 0.52 1.65 0.026 57. BD ( 1) C 41 - H 46 /863. RY*( 1) H 48 0.51 1.56 0.025 57. BD ( 1) C 41 - H 46 /924. BD*( 1) C 38 - C 39 5.41 1.18 0.071 57. BD ( 1) C 41 - H 46 /928. BD*( 1) C 39 - H 42 0.51 1.07 0.021 57. BD ( 1) C 41 - H 46 /935. BD*( 1) C 43 - C 45 4.55 1.19 0.066 58. BD ( 1) C 43 - C 45 /739. RY*( 1) C 40 0.95 2.39 0.043 58. BD ( 1) C 43 - C 45 /740. RY*( 2) C 40 0.92 2.27 0.041 58. BD ( 1) C 43 - C 45 /765. RY*( 1) C 41 0.81 2.34 0.039 58. BD ( 1) C 43 - C 45 /766. RY*( 2) C 41 1.10 2.28 0.045 58. BD ( 1) C 43 - C 45 /929. BD*( 1) C 40 - C 43 1.98 1.39 0.047 58. BD ( 1) C 43 - C 45 /931. BD*( 1) C 40 - H 44 3.00 1.26 0.055 58. BD ( 1) C 43 - C 45 /932. BD*( 1) C 41 - C 45 1.74 1.39 0.044 58. BD ( 1) C 43 - C 45 /934. BD*( 1) C 41 - H 46 2.91 1.26 0.054 58. BD ( 1) C 43 - C 45 /936. BD*( 1) C 43 - H 47 0.57 1.26 0.024 58. BD ( 1) C 43 - C 45 /937. BD*( 1) C 45 - H 48 0.57 1.26 0.024 59. BD ( 1) C 43 - H 47 /739. RY*( 1) C 40 2.10 2.19 0.061 59. BD ( 1) C 43 - H 47 /827. RY*( 1) C 45 1.79 2.18 0.056 59. BD ( 1) C 43 - H 47 /858. RY*( 1) H 47 0.53 1.65 0.026 59. BD ( 1) C 43 - H 47 /863. RY*( 1) H 48 0.51 1.56 0.025 59. BD ( 1) C 43 - H 47 /926. BD*( 1) C 38 - C 40 5.44 1.18 0.072 59. BD ( 1) C 43 - H 47 /931. BD*( 1) C 40 - H 44 0.51 1.06 0.021 59. BD ( 1) C 43 - H 47 /932. BD*( 1) C 41 - C 45 4.50 1.19 0.065 60. BD ( 1) C 45 - H 48 /765. RY*( 1) C 41 2.16 2.15 0.061 60. BD ( 1) C 45 - H 48 /796. RY*( 1) C 43 2.14 2.15 0.061 60. BD ( 1) C 45 - H 48 /927. BD*( 1) C 39 - C 41 4.69 1.19 0.067 60. BD ( 1) C 45 - H 48 /929. BD*( 1) C 40 - C 43 4.68 1.20 0.067 60. BD ( 1) C 45 - H 48 /934. BD*( 1) C 41 - H 46 0.50 1.07 0.021 60. BD ( 1) C 45 - H 48 /936. BD*( 1) C 43 - H 47 0.50 1.07 0.021 73. CR ( 1)Si 9 / 98. LP*( 1)Si 9 0.72 66.22 0.213 74. CR ( 2)Si 9 / 98. LP*( 1)Si 9 5.54 6.43 0.183 74. CR ( 2)Si 9 /394. RY*( 1) C 13 0.54 7.99 0.059 74. CR ( 2)Si 9 /905. BD*( 1) C 13 - C 14 1.33 6.92 0.086 74. CR ( 2)Si 9 /907. BD*( 1) C 13 - C 15 1.65 6.92 0.096 74. CR ( 2)Si 9 /924. BD*( 1) C 38 - C 39 1.42 6.92 0.089 74. CR ( 2)Si 9 /926. BD*( 1) C 38 - C 40 1.37 6.92 0.087 76. CR ( 4)Si 9 / 98. LP*( 1)Si 9 1.12 3.96 0.065 80. CR ( 1) C 13 /421. RY*( 2) C 14 1.09 11.79 0.101 80. CR ( 1) C 13 /423. RY*( 4) C 14 0.52 12.16 0.071 80. CR ( 1) C 13 /447. RY*( 2) C 15 0.77 11.74 0.085 80. CR ( 1) C 13 /908. BD*( 1) C 14 - C 16 0.58 10.97 0.072 80. CR ( 1) C 13 /910. BD*( 1) C 15 - C 17 0.59 10.98 0.072 81. CR ( 1) C 14 /395. RY*( 2) C 13 0.65 11.69 0.078 81. CR ( 1) C 14 /473. RY*( 2) C 16 0.96 12.03 0.096 81. CR ( 1) C 14 /475. RY*( 4) C 16 0.70 11.89 0.081 81. CR ( 1) C 14 /896. BD*( 1)Si 9 - C 13 0.83 10.67 0.085 81. CR ( 1) C 14 /907. BD*( 1) C 13 - C 15 0.60 10.97 0.073 81. CR ( 1) C 14 /913. BD*( 1) C 16 - C 18 0.55 10.99 0.070 82. CR ( 1) C 15 /396. RY*( 3) C 13 0.99 11.66 0.096 82. CR ( 1) C 15 /397. RY*( 4) C 13 0.61 11.41 0.075 82. CR ( 1) C 15 /499. RY*( 2) C 17 1.41 11.82 0.115 82. CR ( 1) C 15 /556. RY*( 2) H 20 0.53 12.69 0.073 82. CR ( 1) C 15 /896. BD*( 1)Si 9 - C 13 0.86 10.67 0.086 82. CR ( 1) C 15 /905. BD*( 1) C 13 - C 14 0.57 10.98 0.071 82. CR ( 1) C 15 /916. BD*( 1) C 17 - C 18 0.58 10.98 0.071 83. CR ( 1) C 16 /421. RY*( 2) C 14 0.90 11.80 0.092 83. CR ( 1) C 16 /424. RY*( 5) C 14 0.58 11.96 0.074 83. CR ( 1) C 16 /525. RY*( 2) C 18 0.86 12.14 0.091 83. CR ( 1) C 16 /528. RY*( 5) C 18 0.61 11.73 0.076 83. CR ( 1) C 16 /905. BD*( 1) C 13 - C 14 0.82 10.97 0.085 83. CR ( 1) C 16 /916. BD*( 1) C 17 - C 18 0.56 10.98 0.070 84. CR ( 1) C 17 /447. RY*( 2) C 15 0.89 11.75 0.091 84. CR ( 1) C 17 /450. RY*( 5) C 15 0.56 11.88 0.073 84. CR ( 1) C 17 /525. RY*( 2) C 18 0.90 12.14 0.093 84. CR ( 1) C 17 /527. RY*( 4) C 18 0.79 11.82 0.086 84. CR ( 1) C 17 /907. BD*( 1) C 13 - C 15 0.84 10.97 0.086 84. CR ( 1) C 17 /913. BD*( 1) C 16 - C 18 0.55 10.98 0.069 85. CR ( 1) C 18 /473. RY*( 2) C 16 1.07 12.03 0.101 85. CR ( 1) C 18 /499. RY*( 2) C 17 1.16 11.83 0.105 85. CR ( 1) C 18 /571. RY*( 2) H 23 0.51 12.08 0.070 85. CR ( 1) C 18 /908. BD*( 1) C 14 - C 16 0.59 10.99 0.072 85. CR ( 1) C 18 /910. BD*( 1) C 15 - C 17 0.63 10.99 0.074 88. CR ( 1) C 38 /714. RY*( 2) C 39 1.17 11.82 0.105 88. CR ( 1) C 38 /740. RY*( 2) C 40 1.22 11.85 0.107 88. CR ( 1) C 38 /927. BD*( 1) C 39 - C 41 0.57 10.97 0.071 88. CR ( 1) C 38 /929. BD*( 1) C 40 - C 43 0.57 10.97 0.071 89. CR ( 1) C 39 /688. RY*( 2) C 38 0.68 11.86 0.080 89. CR ( 1) C 39 /690. RY*( 4) C 38 0.78 11.54 0.085 89. CR ( 1) C 39 /766. RY*( 2) C 41 1.36 11.88 0.113 89. CR ( 1) C 39 /792. RY*( 2) H 42 0.55 12.65 0.074 89. CR ( 1) C 39 /897. BD*( 1)Si 9 - C 38 0.85 10.66 0.086 89. CR ( 1) C 39 /926. BD*( 1) C 38 - C 40 0.56 10.97 0.070 89. CR ( 1) C 39 /932. BD*( 1) C 41 - C 45 0.54 10.98 0.069 90. CR ( 1) C 40 /690. RY*( 4) C 38 1.14 11.54 0.102 90. CR ( 1) C 40 /797. RY*( 2) C 43 1.40 11.87 0.115 90. CR ( 1) C 40 /823. RY*( 2) H 44 0.53 12.64 0.073 90. CR ( 1) C 40 /897. BD*( 1)Si 9 - C 38 0.82 10.67 0.085 90. CR ( 1) C 40 /924. BD*( 1) C 38 - C 39 0.55 10.98 0.069 90. CR ( 1) C 40 /935. BD*( 1) C 43 - C 45 0.54 10.98 0.069 91. CR ( 1) C 41 /714. RY*( 2) C 39 0.91 11.83 0.092 91. CR ( 1) C 41 /828. RY*( 2) C 45 0.89 12.11 0.093 91. CR ( 1) C 41 /854. RY*( 2) H 46 0.51 12.11 0.070 91. CR ( 1) C 41 /924. BD*( 1) C 38 - C 39 0.80 10.97 0.084 91. CR ( 1) C 41 /935. BD*( 1) C 43 - C 45 0.53 10.98 0.069 92. CR ( 1) C 43 /740. RY*( 2) C 40 0.79 11.87 0.086 92. CR ( 1) C 43 /743. RY*( 5) C 40 0.53 11.97 0.071 92. CR ( 1) C 43 /828. RY*( 2) C 45 0.88 12.11 0.092 92. CR ( 1) C 43 /831. RY*( 5) C 45 0.62 11.81 0.076 92. CR ( 1) C 43 /859. RY*( 2) H 47 0.51 12.11 0.070 92. CR ( 1) C 43 /926. BD*( 1) C 38 - C 40 0.81 10.97 0.085 92. CR ( 1) C 43 /932. BD*( 1) C 41 - C 45 0.53 10.98 0.068 93. CR ( 1) C 45 /766. RY*( 2) C 41 1.09 11.88 0.101 93. CR ( 1) C 45 /797. RY*( 2) C 43 1.04 11.87 0.099 93. CR ( 1) C 45 /864. RY*( 2) H 48 0.53 12.13 0.071 93. CR ( 1) C 45 /927. BD*( 1) C 39 - C 41 0.58 10.99 0.072 93. CR ( 1) C 45 /929. BD*( 1) C 40 - C 43 0.58 10.99 0.072 98. LP*( 1)Si 9 /309. RY*( 1)Si 9 0.62 1.32 0.064 98. LP*( 1)Si 9 /310. RY*( 2)Si 9 1.99 1.35 0.116 98. LP*( 1)Si 9 /311. RY*( 3)Si 9 4.91 1.29 0.178 98. LP*( 1)Si 9 /313. RY*( 5)Si 9 1.80 1.61 0.121 98. LP*( 1)Si 9 /323. RY*( 15)Si 9 0.60 1.43 0.066 98. LP*( 1)Si 9 /896. BD*( 1)Si 9 - C 13 0.69 0.18 0.023 98. LP*( 1)Si 9 /924. BD*( 1) C 38 - C 39 1.44 0.49 0.058 98. LP*( 1)Si 9 /926. BD*( 1) C 38 - C 40 0.82 0.48 0.043 906. BD*( 2) C 13 - C 14 / 98. LP*( 1)Si 9 24.08 0.05 0.055 906. BD*( 2) C 13 - C 14 /422. RY*( 3) C 14 2.42 0.75 0.091 906. BD*( 2) C 13 - C 14 /474. RY*( 3) C 16 0.51 0.49 0.034 906. BD*( 2) C 13 - C 14 /897. BD*( 1)Si 9 - C 38 0.55 0.23 0.022 911. BD*( 2) C 15 - C 17 /500. RY*( 3) C 17 2.07 0.60 0.081 914. BD*( 2) C 16 - C 18 /474. RY*( 3) C 16 2.25 0.49 0.074 914. BD*( 2) C 16 - C 18 /526. RY*( 3) C 18 2.28 0.52 0.076 925. BD*( 2) C 38 - C 39 / 98. LP*( 1)Si 9 4.96 0.05 0.025 925. BD*( 2) C 38 - C 39 /715. RY*( 3) C 39 0.79 1.14 0.064 925. BD*( 2) C 38 - C 39 /716. RY*( 4) C 39 0.91 1.11 0.068 925. BD*( 2) C 38 - C 39 /896. BD*( 1)Si 9 - C 13 0.99 0.23 0.030 925. BD*( 2) C 38 - C 39 /898. BD*( 1)Si 9 - H 49 1.93 0.26 0.046 930. BD*( 2) C 40 - C 43 /742. RY*( 4) C 40 0.82 0.82 0.058 930. BD*( 2) C 40 - C 43 /798. RY*( 3) C 43 2.53 0.54 0.083 933. BD*( 2) C 41 - C 45 /767. RY*( 3) C 41 2.16 0.53 0.074 933. BD*( 2) C 41 - C 45 /829. RY*( 3) C 45 2.33 0.52 0.077 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C10H14P) 1. BD ( 1) P 1 - C 2 1.95813 -0.63388 887(v),885(v),879(g),880(g) 179(v),153(v),342(v),902(v) 884(g),882(g),878(g),98(r) 285(r) 2. BD ( 1) P 1 - H 10 1.89355 -0.47956 98(r),881(g),99(g),879(g) 878(g),904(v),342(v),883(v) 880(g),884(v),368(v),131(v) 104(g),283(r),102(g),902(v) 370(v),125(g),925(r),897(r) 896(r),285(r),930(r),291(r) 898(r),313(r),924(r),910(r) 316(r),286(r),905(r),295(r) 912(r) 3. BD ( 1) P 1 - C 11 1.91951 -0.55155 98(r),881(g),99(g),880(g) 882(v),878(g),920(v),879(g) 903(v),283(r),368(v),585(v) 102(g),919(v),128(v),286(r) 284(r),898(r),285(r),897(r) 4. BD ( 1) P 1 - C 12 1.93643 -0.57279 880(g),879(g),923(v),99(g) 884(v),342(v),901(v),611(v) 883(v),98(r),283(r),291(r) 284(r) 5. BD ( 1) C 2 - C 3 1.97809 -0.78981 889(v),892(v),884(g),885(g) 179(v),878(g),180(v),886(g) 206(v),205(v) 6. BD ( 2) C 2 - C 3 1.66992 -0.29768 888(v),891(v),182(v),207(v) 879(v),881(v),880(v),911(r) 451(r),453(r) 7. BD ( 1) C 2 - C 4 1.97740 -0.78790 886(v),894(v),882(g),887(g) 153(v),231(v),878(g),232(v) 889(g),154(v),104(v),103(v) 8. BD ( 1) C 3 - C 5 1.98076 -0.78471 878(v),895(v),882(g),890(g) 127(v),258(v),257(v),892(g) 886(g) 9. BD ( 1) C 3 - H 29 1.97804 -0.58859 884(v),890(v),127(v),205(v) 882(g),892(v) 10. BD ( 1) C 4 - C 6 1.98060 -0.78419 878(v),895(v),884(g),893(g) 127(v),258(v),257(v),894(g) 889(g),130(v) 11. BD ( 2) C 4 - C 6 1.64961 -0.28964 891(v),883(v),259(v),404(r) 12. BD ( 1) C 4 - H 30 1.97750 -0.58442 882(v),893(v),127(v),231(v) 884(g),894(v) 13. BD ( 1) C 5 - C 7 1.98304 -0.78465 886(v),894(v),885(g),893(g) 232(v),154(v),231(v),153(v) 892(g),895(g) 14. BD ( 2) C 5 - C 7 1.65843 -0.29229 883(v),888(v),233(v),911(r) 15. BD ( 1) C 5 - H 36 1.97742 -0.58723 882(v),893(v),153(v),257(v) 677(g) 16. BD ( 1) C 6 - C 7 1.98290 -0.78401 889(v),892(v),887(g),890(g) 206(v),179(v),181(v),205(v) 895(g),894(g) 17. BD ( 1) C 6 - H 37 1.97692 -0.58471 884(v),890(v),179(v),257(v) 183(v),682(g),258(v),895(v) 889(v),637(r) 18. BD ( 1) C 7 - H 28 1.97771 -0.58808 887(v),885(v),231(v),205(v) 892(v),894(v) 22. BD ( 1) C 11 - C 26 1.98879 -0.66391 923(v),879(v),881(v),611(v) 23. BD ( 1) C 11 - H 34 1.97803 -0.54948 879(v),921(v),878(v),920(v) 103(v),883(r) 24. BD ( 1) C 11 - H 35 1.98492 -0.55348 919(v),586(v),921(v),879(v) 98(r) 25. BD ( 1) C 12 - H 24 1.97390 -0.56023 878(v),922(v),104(v),611(v) 923(v),879(v),822(r) 26. BD ( 1) C 12 - H 25 1.97669 -0.57079 919(v),880(v),612(v),878(v) 922(v),98(r) 27. BD ( 1) C 12 - C 27 1.98870 -0.68140 920(v),585(v) 42. BD ( 1) C 26 - C 27 1.98370 -0.65073 903(v),901(v) 43. BD ( 1) C 26 - H 31 1.98099 -0.55318 880(v),904(v),344(v),612(v) 900(v) 44. BD ( 1) C 26 - H 32 1.98029 -0.54875 922(v),900(v),343(v) 45. BD ( 1) C 27 - H 33 1.97941 -0.55152 902(v),921(v),369(v) 46. BD ( 1) C 27 - H 50 1.97952 -0.55640 881(v),899(v),586(v),902(v) 370(v) 61. CR ( 1) P 1 2.00000 -76.98260 880(g),98(r) 62. CR ( 2) P 1 1.99838 -7.83798 880(g),879(g),882(v),884(v) 99(g),98(r),127(v),311(r) 63. CR ( 3) P 1 1.99976 -5.00310 64. CR ( 4) P 1 1.99983 -5.00129 65. CR ( 5) P 1 1.99972 -5.00090 98(r) 66. CR ( 1) C 2 1.99905 -10.38370 154(v),180(v),887(v),885(v) 67. CR ( 1) C 3 1.99913 -10.38102 206(v),130(v),878(v),884(v) 128(v),890(v),643(v) 68. CR ( 1) C 4 1.99912 -10.37961 130(v),232(v),878(v),882(v) 893(v),648(v),127(v) 69. CR ( 1) C 5 1.99922 -10.38040 258(v),882(v),154(v),157(v) 893(v) 70. CR ( 1) C 6 1.99922 -10.37967 258(v),884(v),260(v),890(v) 181(v) 71. CR ( 1) C 7 1.99922 -10.38057 206(v),232(v),887(v),885(v) 78. CR ( 1) C 11 1.99943 -10.36493 879(v),588(v) 79. CR ( 1) C 12 1.99945 -10.38049 614(v) 86. CR ( 1) C 26 1.99948 -10.37444 87. CR ( 1) C 27 1.99947 -10.37538 99. RY*( 1) P 1 0.06230 1.27087 100. RY*( 2) P 1 0.01046 1.43465 101. RY*( 3) P 1 0.00698 1.16687 102. RY*( 4) P 1 0.00497 1.17722 103. RY*( 5) P 1 0.00414 1.42119 104. RY*( 6) P 1 0.00402 1.23320 105. RY*( 7) P 1 0.00191 1.19322 106. RY*( 8) P 1 0.00097 1.12769 107. RY*( 9) P 1 0.00078 2.40938 108. RY*( 10) P 1 0.00041 1.62890 109. RY*( 11) P 1 0.00034 2.09645 110. RY*( 12) P 1 0.00030 1.89929 111. RY*( 13) P 1 0.00021 1.87786 112. RY*( 14) P 1 0.00011 2.19520 113. RY*( 15) P 1 0.00007 2.77656 114. RY*( 16) P 1 0.00006 2.19162 115. RY*( 17) P 1 0.00006 2.39590 116. RY*( 18) P 1 0.00004 3.76249 117. RY*( 19) P 1 0.00003 2.58446 118. RY*( 20) P 1 0.00001 2.46558 119. RY*( 21) P 1 0.00001 11.47969 120. RY*( 22) P 1 0.00001 2.55343 121. RY*( 23) P 1 0.00001 6.55346 122. RY*( 24) P 1 0.00001 2.57277 123. RY*( 25) P 1 0.00001 2.78974 124. RY*( 26) P 1 0.00002 3.23316 125. RY*( 27) P 1 0.00000 6.57319 126. RY*( 28) P 1 0.00001 6.77580 127. RY*( 1) C 2 0.00722 1.49610 128. RY*( 2) C 2 0.00486 0.92169 129. RY*( 3) C 2 0.00230 1.06914 130. RY*( 4) C 2 0.00173 1.20247 131. RY*( 5) C 2 0.00133 1.81443 132. RY*( 6) C 2 0.00108 1.98782 133. RY*( 7) C 2 0.00061 2.27014 134. RY*( 8) C 2 0.00049 1.61499 135. RY*( 9) C 2 0.00040 2.81288 136. RY*( 10) C 2 0.00035 2.58212 137. RY*( 11) C 2 0.00026 1.70975 138. RY*( 12) C 2 0.00019 1.98578 139. RY*( 13) C 2 0.00014 2.63857 140. RY*( 14) C 2 0.00009 2.60638 141. RY*( 15) C 2 0.00007 3.15700 142. RY*( 16) C 2 0.00005 2.89606 143. RY*( 17) C 2 0.00005 3.34218 144. RY*( 18) C 2 0.00002 3.55115 145. RY*( 19) C 2 0.00000 20.74138 146. RY*( 20) C 2 0.00001 3.90263 147. RY*( 21) C 2 0.00001 3.63755 148. RY*( 22) C 2 0.00001 3.48871 149. RY*( 23) C 2 0.00000 3.43090 150. RY*( 24) C 2 0.00001 3.83154 151. RY*( 25) C 2 0.00001 3.28266 152. RY*( 26) C 2 0.00001 3.37032 153. RY*( 1) C 3 0.00647 1.62500 154. RY*( 2) C 3 0.00207 1.34113 155. RY*( 3) C 3 0.00166 0.82712 156. RY*( 4) C 3 0.00108 1.87467 157. RY*( 5) C 3 0.00086 1.51598 158. RY*( 6) C 3 0.00032 2.54644 159. RY*( 7) C 3 0.00027 1.90216 160. RY*( 8) C 3 0.00022 1.65709 161. RY*( 9) C 3 0.00015 1.84858 162. RY*( 10) C 3 0.00013 2.08157 163. RY*( 11) C 3 0.00006 1.70219 164. RY*( 12) C 3 0.00006 2.22840 165. RY*( 13) C 3 0.00006 2.56897 166. RY*( 14) C 3 0.00003 2.13539 167. RY*( 15) C 3 0.00003 2.53345 168. RY*( 16) C 3 0.00001 3.15533 169. RY*( 17) C 3 0.00001 3.62886 170. RY*( 18) C 3 0.00000 20.71874 171. RY*( 19) C 3 0.00000 3.13098 172. RY*( 20) C 3 0.00001 3.72030 173. RY*( 21) C 3 0.00000 3.45228 174. RY*( 22) C 3 0.00000 3.06687 175. RY*( 23) C 3 0.00001 3.30539 176. RY*( 24) C 3 0.00001 3.76942 177. RY*( 25) C 3 0.00000 3.40428 178. RY*( 26) C 3 0.00000 3.54111 179. RY*( 1) C 4 0.00676 1.57914 180. RY*( 2) C 4 0.00217 1.62033 181. RY*( 3) C 4 0.00183 1.19369 182. RY*( 4) C 4 0.00153 0.86496 183. RY*( 5) C 4 0.00099 1.62491 184. RY*( 6) C 4 0.00055 2.14212 185. RY*( 7) C 4 0.00038 2.49796 186. RY*( 8) C 4 0.00031 2.04645 187. RY*( 9) C 4 0.00020 1.99096 188. RY*( 10) C 4 0.00014 1.77152 189. RY*( 11) C 4 0.00011 2.06544 190. RY*( 12) C 4 0.00007 2.71907 191. RY*( 13) C 4 0.00005 1.57379 192. RY*( 14) C 4 0.00004 2.25477 193. RY*( 15) C 4 0.00004 2.22250 194. RY*( 16) C 4 0.00001 3.46189 195. RY*( 17) C 4 0.00002 3.67123 196. RY*( 18) C 4 0.00000 3.17664 197. RY*( 19) C 4 0.00000 20.61024 198. RY*( 20) C 4 0.00000 3.92786 199. RY*( 21) C 4 0.00001 3.58116 200. RY*( 22) C 4 0.00001 3.38923 201. RY*( 23) C 4 0.00001 3.33520 202. RY*( 24) C 4 0.00001 3.58140 203. RY*( 25) C 4 0.00001 3.39019 204. RY*( 26) C 4 0.00000 3.53207 205. RY*( 1) C 5 0.00507 1.56323 206. RY*( 2) C 5 0.00192 1.52015 207. RY*( 3) C 5 0.00129 0.55972 208. RY*( 4) C 5 0.00087 1.34118 209. RY*( 5) C 5 0.00060 1.82887 210. RY*( 6) C 5 0.00032 3.13483 211. RY*( 7) C 5 0.00015 2.07451 212. RY*( 8) C 5 0.00014 1.86082 213. RY*( 9) C 5 0.00012 1.69676 214. RY*( 10) C 5 0.00006 2.87665 215. RY*( 11) C 5 0.00004 2.15209 216. RY*( 12) C 5 0.00003 1.47001 217. RY*( 13) C 5 0.00003 2.09036 218. RY*( 14) C 5 0.00002 1.94538 219. RY*( 15) C 5 0.00002 3.28592 220. RY*( 16) C 5 0.00001 2.31197 221. RY*( 17) C 5 0.00000 20.93560 222. RY*( 18) C 5 0.00000 3.42922 223. RY*( 19) C 5 0.00000 3.13370 224. RY*( 20) C 5 0.00000 3.49415 225. RY*( 21) C 5 0.00000 3.44343 226. RY*( 22) C 5 0.00000 3.10134 227. RY*( 23) C 5 0.00000 3.37310 228. RY*( 24) C 5 0.00000 3.62347 229. RY*( 25) C 5 0.00000 3.23775 230. RY*( 26) C 5 0.00000 3.56538 231. RY*( 1) C 6 0.00539 1.55246 232. RY*( 2) C 6 0.00194 1.48673 233. RY*( 3) C 6 0.00134 0.65226 234. RY*( 4) C 6 0.00096 1.46549 235. RY*( 5) C 6 0.00064 1.80485 236. RY*( 6) C 6 0.00031 2.87968 237. RY*( 7) C 6 0.00018 1.78423 238. RY*( 8) C 6 0.00016 1.82438 239. RY*( 9) C 6 0.00015 2.04447 240. RY*( 10) C 6 0.00008 1.59723 241. RY*( 11) C 6 0.00005 1.50911 242. RY*( 12) C 6 0.00005 3.41666 243. RY*( 13) C 6 0.00002 2.27589 244. RY*( 14) C 6 0.00002 2.85736 245. RY*( 15) C 6 0.00002 3.21487 246. RY*( 16) C 6 0.00000 3.42285 247. RY*( 17) C 6 0.00000 3.11571 248. RY*( 18) C 6 0.00000 1.39634 249. RY*( 19) C 6 0.00000 21.22130 250. RY*( 20) C 6 0.00000 3.36813 251. RY*( 21) C 6 0.00000 3.54009 252. RY*( 22) C 6 0.00000 3.28844 253. RY*( 23) C 6 0.00000 3.27074 254. RY*( 24) C 6 0.00000 3.56513 255. RY*( 25) C 6 0.00000 3.36462 256. RY*( 26) C 6 0.00000 3.47009 257. RY*( 1) C 7 0.00522 1.58839 258. RY*( 2) C 7 0.00227 1.77320 259. RY*( 3) C 7 0.00128 0.58261 260. RY*( 4) C 7 0.00085 1.45021 261. RY*( 5) C 7 0.00078 1.32635 262. RY*( 6) C 7 0.00033 3.23965 263. RY*( 7) C 7 0.00017 1.79350 264. RY*( 8) C 7 0.00015 1.65478 265. RY*( 9) C 7 0.00013 2.96575 266. RY*( 10) C 7 0.00004 1.83327 267. RY*( 11) C 7 0.00004 2.21766 268. RY*( 12) C 7 0.00004 2.26204 269. RY*( 13) C 7 0.00002 2.14796 270. RY*( 14) C 7 0.00000 3.13958 271. RY*( 15) C 7 0.00000 21.38061 272. RY*( 16) C 7 0.00000 1.33145 273. RY*( 17) C 7 0.00000 2.89757 274. RY*( 18) C 7 0.00001 1.56738 275. RY*( 19) C 7 0.00001 3.19304 276. RY*( 20) C 7 0.00000 3.63349 277. RY*( 21) C 7 0.00000 3.55310 278. RY*( 22) C 7 0.00000 3.54696 279. RY*( 23) C 7 0.00000 3.42619 280. RY*( 24) C 7 0.00000 3.72649 281. RY*( 25) C 7 0.00000 3.25677 282. RY*( 26) C 7 0.00000 3.42348 337. RY*( 1) H 10 0.00332 0.98098 338. RY*( 2) H 10 0.00026 2.19828 339. RY*( 3) H 10 0.00024 2.07690 340. RY*( 4) H 10 0.00010 2.17197 341. RY*( 5) H 10 0.00001 2.92982 342. RY*( 1) C 11 0.00668 1.72738 343. RY*( 2) C 11 0.00196 1.32550 344. RY*( 3) C 11 0.00115 1.43352 345. RY*( 4) C 11 0.00098 1.01899 346. RY*( 5) C 11 0.00069 1.53437 347. RY*( 6) C 11 0.00049 1.53782 348. RY*( 7) C 11 0.00042 1.34889 349. RY*( 8) C 11 0.00029 1.63212 350. RY*( 9) C 11 0.00013 1.71638 351. RY*( 10) C 11 0.00009 1.96693 352. RY*( 11) C 11 0.00006 2.55522 353. RY*( 12) C 11 0.00006 2.46537 354. RY*( 13) C 11 0.00003 2.67648 355. RY*( 14) C 11 0.00003 1.57303 356. RY*( 15) C 11 0.00003 2.49595 357. RY*( 16) C 11 0.00000 21.06320 358. RY*( 17) C 11 0.00001 3.39803 359. RY*( 18) C 11 0.00000 3.06001 360. RY*( 19) C 11 0.00001 3.16268 361. RY*( 20) C 11 0.00000 3.45031 362. RY*( 21) C 11 0.00000 3.48582 363. RY*( 22) C 11 0.00001 3.18203 364. RY*( 23) C 11 0.00001 3.27603 365. RY*( 24) C 11 0.00000 3.25577 366. RY*( 25) C 11 0.00000 3.60896 367. RY*( 26) C 11 0.00000 3.47125 368. RY*( 1) C 12 0.00383 1.66274 369. RY*( 2) C 12 0.00193 1.35503 370. RY*( 3) C 12 0.00116 1.36568 371. RY*( 4) C 12 0.00095 1.21136 372. RY*( 5) C 12 0.00066 1.47323 373. RY*( 6) C 12 0.00050 1.70297 374. RY*( 7) C 12 0.00022 1.18987 375. RY*( 8) C 12 0.00019 1.68403 376. RY*( 9) C 12 0.00009 1.53979 377. RY*( 10) C 12 0.00010 1.79548 378. RY*( 11) C 12 0.00008 2.64968 379. RY*( 12) C 12 0.00005 2.26150 380. RY*( 13) C 12 0.00004 2.04791 381. RY*( 14) C 12 0.00003 3.06722 382. RY*( 15) C 12 0.00002 1.96811 383. RY*( 16) C 12 0.00000 3.10808 384. RY*( 17) C 12 0.00001 3.10868 385. RY*( 18) C 12 0.00000 21.06402 386. RY*( 19) C 12 0.00001 3.02907 387. RY*( 20) C 12 0.00000 3.49190 388. RY*( 21) C 12 0.00000 3.43522 389. RY*( 22) C 12 0.00000 3.32210 390. RY*( 23) C 12 0.00000 3.36698 391. RY*( 24) C 12 0.00000 3.21434 392. RY*( 25) C 12 0.00001 3.40127 393. RY*( 26) C 12 0.00000 3.47793 575. RY*( 1) H 24 0.00063 1.25984 576. RY*( 2) H 24 0.00017 1.77423 577. RY*( 3) H 24 0.00009 2.23698 578. RY*( 4) H 24 0.00006 2.20208 579. RY*( 5) H 24 0.00002 2.90605 580. RY*( 1) H 25 0.00047 1.20260 581. RY*( 2) H 25 0.00020 1.80012 582. RY*( 3) H 25 0.00009 2.33713 583. RY*( 4) H 25 0.00007 2.17733 584. RY*( 5) H 25 0.00002 2.92595 585. RY*( 1) C 26 0.00242 1.39430 586. RY*( 2) C 26 0.00167 1.78253 587. RY*( 3) C 26 0.00100 1.87448 588. RY*( 4) C 26 0.00043 1.60002 589. RY*( 5) C 26 0.00027 1.77828 590. RY*( 6) C 26 0.00018 1.90632 591. RY*( 7) C 26 0.00015 2.29557 592. RY*( 8) C 26 0.00014 2.05643 593. RY*( 9) C 26 0.00007 1.83322 594. RY*( 10) C 26 0.00006 2.24961 595. RY*( 11) C 26 0.00004 2.25934 596. RY*( 12) C 26 0.00004 2.07994 597. RY*( 13) C 26 0.00000 20.87251 598. RY*( 14) C 26 0.00001 1.88809 599. RY*( 15) C 26 0.00001 1.77034 600. RY*( 16) C 26 0.00000 2.99080 601. RY*( 17) C 26 0.00001 3.05556 602. RY*( 18) C 26 0.00001 1.77129 603. RY*( 19) C 26 0.00001 2.55583 604. RY*( 20) C 26 0.00000 3.66930 605. RY*( 21) C 26 0.00000 3.33106 606. RY*( 22) C 26 0.00000 3.24177 607. RY*( 23) C 26 0.00000 3.48553 608. RY*( 24) C 26 0.00000 3.60562 609. RY*( 25) C 26 0.00000 3.55244 610. RY*( 26) C 26 0.00000 3.59986 611. RY*( 1) C 27 0.00265 1.40778 612. RY*( 2) C 27 0.00173 1.72258 613. RY*( 3) C 27 0.00100 1.88252 614. RY*( 4) C 27 0.00052 1.40809 615. RY*( 5) C 27 0.00030 1.80728 616. RY*( 6) C 27 0.00020 1.98356 617. RY*( 7) C 27 0.00016 2.59291 618. RY*( 8) C 27 0.00014 1.84789 619. RY*( 9) C 27 0.00010 2.09977 620. RY*( 10) C 27 0.00005 2.46373 621. RY*( 11) C 27 0.00003 1.97099 622. RY*( 12) C 27 0.00001 1.31099 623. RY*( 13) C 27 0.00001 1.59313 624. RY*( 14) C 27 0.00001 1.95115 625. RY*( 15) C 27 0.00001 1.76026 626. RY*( 16) C 27 0.00000 20.81001 627. RY*( 17) C 27 0.00001 3.09529 628. RY*( 18) C 27 0.00000 2.94251 629. RY*( 19) C 27 0.00001 2.98085 630. RY*( 20) C 27 0.00000 3.67037 631. RY*( 21) C 27 0.00000 3.51487 632. RY*( 22) C 27 0.00000 3.36528 633. RY*( 23) C 27 0.00000 3.52107 634. RY*( 24) C 27 0.00000 3.54596 635. RY*( 25) C 27 0.00000 3.77956 636. RY*( 26) C 27 0.00000 3.38153 637. RY*( 1) H 28 0.00028 1.09563 638. RY*( 2) H 28 0.00020 1.64189 639. RY*( 3) H 28 0.00008 2.18709 640. RY*( 4) H 28 0.00005 2.78635 641. RY*( 5) H 28 0.00002 3.08391 642. RY*( 1) H 29 0.00139 0.75303 643. RY*( 2) H 29 0.00027 2.26841 644. RY*( 3) H 29 0.00008 2.20853 645. RY*( 4) H 29 0.00006 2.79874 646. RY*( 5) H 29 0.00002 3.09751 647. RY*( 1) H 30 0.00128 0.75891 648. RY*( 2) H 30 0.00030 2.25692 649. RY*( 3) H 30 0.00010 2.23747 650. RY*( 4) H 30 0.00004 2.79627 651. RY*( 5) H 30 0.00003 3.15063 652. RY*( 1) H 31 0.00066 1.11389 653. RY*( 2) H 31 0.00014 2.43400 654. RY*( 3) H 31 0.00012 1.76101 655. RY*( 4) H 31 0.00006 2.23602 656. RY*( 5) H 31 0.00001 2.93888 657. RY*( 1) H 32 0.00082 1.20243 658. RY*( 2) H 32 0.00014 2.48271 659. RY*( 3) H 32 0.00011 1.60870 660. RY*( 4) H 32 0.00005 2.21824 661. RY*( 5) H 32 0.00002 2.99537 662. RY*( 1) H 33 0.00083 1.18143 663. RY*( 2) H 33 0.00014 2.47885 664. RY*( 3) H 33 0.00011 1.58769 665. RY*( 4) H 33 0.00005 2.27088 666. RY*( 5) H 33 0.00002 2.99888 667. RY*( 1) H 34 0.00060 1.41634 668. RY*( 2) H 34 0.00019 1.73918 669. RY*( 3) H 34 0.00005 2.17802 670. RY*( 4) H 34 0.00005 2.44201 671. RY*( 5) H 34 0.00002 2.76598 672. RY*( 1) H 35 0.00056 1.29982 673. RY*( 2) H 35 0.00017 1.66569 674. RY*( 3) H 35 0.00006 2.31280 675. RY*( 4) H 35 0.00006 2.44324 676. RY*( 5) H 35 0.00001 2.74568 677. RY*( 1) H 36 0.00034 1.13077 678. RY*( 2) H 36 0.00019 1.66890 679. RY*( 3) H 36 0.00007 2.56197 680. RY*( 4) H 36 0.00007 2.39640 681. RY*( 5) H 36 0.00002 3.07603 682. RY*( 1) H 37 0.00034 1.16977 683. RY*( 2) H 37 0.00019 1.64440 684. RY*( 3) H 37 0.00008 2.65182 685. RY*( 4) H 37 0.00008 2.32185 686. RY*( 5) H 37 0.00002 3.10181 873. RY*( 1) H 50 0.00062 1.19022 874. RY*( 2) H 50 0.00013 2.43029 875. RY*( 3) H 50 0.00011 1.71565 876. RY*( 4) H 50 0.00006 2.22923 877. RY*( 5) H 50 0.00001 2.91846 878. BD*( 1) P 1 - C 2 0.08479 0.26890 879. BD*( 1) P 1 - H 10 0.18866 0.27638 880(g),878(g),99(g),337(g) 897(r),898(r),102(g),883(v) 98(r),896(r),340(g),912(r) 314(r),283(r),689(r) 880. BD*( 1) P 1 - C 11 0.20545 0.22671 879(g),99(g),98(r),104(g) 345(g),882(v),102(g),919(v) 898(r),881(g),283(r),286(r) 881. BD*( 1) P 1 - C 12 0.14517 0.25696 99(g),98(r),100(g),899(v) 919(v),374(g),878(g),884(v) 883(v),897(r),896(r),291(r) 882. BD*( 1) C 2 - C 3 0.02409 0.59505 883. BD*( 2) C 2 - C 3 0.36155 0.05489 891(v),888(v),906(r),155(g) 879(v),881(v),911(r),207(v) 884. BD*( 1) C 2 - C 4 0.02396 0.59045 885. BD*( 1) C 3 - C 5 0.01592 0.60620 886. BD*( 1) C 3 - H 29 0.01630 0.47407 887. BD*( 1) C 4 - C 6 0.01614 0.60868 888. BD*( 2) C 4 - C 6 0.31858 0.06172 891(v),883(v),233(g),906(r) 182(g),914(r),911(r) 889. BD*( 1) C 4 - H 30 0.01562 0.48017 890. BD*( 1) C 5 - C 7 0.01515 0.60264 891. BD*( 2) C 5 - C 7 0.33230 0.05658 883(v),888(v),259(g),207(g) 914(r),911(r) 892. BD*( 1) C 5 - H 36 0.01329 0.47775 893. BD*( 1) C 6 - C 7 0.01519 0.60404 894. BD*( 1) C 6 - H 37 0.01335 0.48040 895. BD*( 1) C 7 - H 28 0.01290 0.48029 899. BD*( 1) C 11 - C 26 0.01047 0.41682 900. BD*( 1) C 11 - H 34 0.01107 0.44238 901. BD*( 1) C 11 - H 35 0.00834 0.46643 902. BD*( 1) C 12 - H 24 0.01362 0.42013 903. BD*( 1) C 12 - H 25 0.01066 0.44046 904. BD*( 1) C 12 - C 27 0.01617 0.41287 919. BD*( 1) C 26 - C 27 0.01625 0.40359 920. BD*( 1) C 26 - H 31 0.01414 0.44849 921. BD*( 1) C 26 - H 32 0.01682 0.43250 922. BD*( 1) C 27 - H 33 0.01602 0.43102 923. BD*( 1) C 27 - H 50 0.01382 0.44305 ------------------------------- Total Lewis 86.24140 ( 97.5109%) Valence non-Lewis 1.96582 ( 2.2227%) Rydberg non-Lewis 0.23557 ( 0.2663%) ------------------------------- Total unit 1 88.44278 (100.0000%) Charge unit 1 0.55722 Molecular unit 2 (O) 72. CR ( 1) O 8 1.99979 -19.39231 98(r),881(r),879(r),880(r) 99(r),311(r),102(r),878(r) 105(r),103(r),310(r),309(r) 898(r) 94. LP ( 1) O 8 1.95445 -0.53813 98(r),880(r),898(r),881(r) 101(r),897(r),311(r),896(r) 878(r),310(r),103(r),102(r) 899(r),105(r),104(r),99(r) 900(r),317(r),906(r),321(r) 322(r),924(r),689(r),345(r) 396(r),125(r),320(r),884(r) 688(r),342(r),395(r),327(r) 904(r),338(r) 95. LP ( 2) O 8 1.88503 -0.39571 878(r),896(r),897(r),881(r) 100(r),309(r),98(r),879(r) 906(r),310(r),883(r),104(r) 880(r),311(r),882(r),924(r) 317(r),108(r),115(r),929(r) 322(r),107(r),900(r),320(r) 899(r),887(r),898(r),925(r) 344(r),121(r) 96. LP ( 3) O 8 1.70123 -0.69614 98(r),881(r),897(r),898(r) 879(r),896(r),310(r),102(r) 313(r),396(r),311(r),316(r) 326(r),103(r),325(r),318(r) 101(r),323(r),689(r),687(r) 394(r),395(r),309(r),330(r) 926(r),321(r),907(r),690(r) 105(r),315(r),322(r),688(r) 692(r),717(r),791(r),110(r) 312(r),112(r),400(r),905(r) 868(r),333(r),404(r),397(r) 713(r),869(r),880(r),870(r) 555(r),115(r),878(r),108(r) 451(r),319(r),927(r),924(r) 453(r),872(r) 97. LP ( 4) O 8 1.62231 -0.68174 880(r),879(r),881(r),99(r) 98(r),310(r),103(r),102(r) 130(r),104(r),884(r),311(r) 898(r),309(r),312(r),116(r) 878(r),313(r),902(r),122(r) 125(r),121(r),315(r),129(r) 325(r),119(r),126(r),106(r) 113(r),896(r),374(r),897(r) 323(r),342(r),321(r),369(r) 124(r),324(r),368(r),328(r) 885(r),899(r),332(r),111(r) 883(r),316(r),346(r),314(r) 112(r),900(r),348(r),123(r) 136(r) 283. RY*( 1) O 8 0.00462 1.44832 284. RY*( 2) O 8 0.00146 1.71072 285. RY*( 3) O 8 0.00117 1.03877 286. RY*( 4) O 8 0.00090 1.62809 287. RY*( 5) O 8 0.00020 2.43801 288. RY*( 6) O 8 0.00017 2.39630 289. RY*( 7) O 8 0.00011 2.78975 290. RY*( 8) O 8 0.00008 3.39173 291. RY*( 9) O 8 0.00005 4.49329 292. RY*( 10) O 8 0.00004 2.52598 293. RY*( 11) O 8 0.00000 6.48157 294. RY*( 12) O 8 0.00001 3.08857 295. RY*( 13) O 8 0.00001 2.86500 296. RY*( 14) O 8 0.00001 3.03802 297. RY*( 15) O 8 0.00000 6.30546 298. RY*( 16) O 8 0.00000 42.18328 299. RY*( 17) O 8 0.00001 6.43972 300. RY*( 18) O 8 0.00000 6.42535 301. RY*( 19) O 8 0.00000 6.41635 302. RY*( 20) O 8 0.00000 5.14316 303. RY*( 21) O 8 0.00000 5.19500 304. RY*( 22) O 8 0.00000 5.33801 305. RY*( 23) O 8 0.00000 5.15600 306. RY*( 24) O 8 0.00000 5.29289 307. RY*( 25) O 8 0.00000 5.37378 308. RY*( 26) O 8 0.00000 5.22999 ------------------------------- Total Lewis 9.16281 ( 99.9035%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00885 ( 0.0965%) ------------------------------- Total unit 2 9.17165 (100.0000%) Charge unit 2 -1.17165 Molecular unit 3 (C12H11Si) 19. BD ( 1)Si 9 - C 13 1.95632 -0.56719 910(v),908(v),446(v),420(v) 897(g),926(v),907(g),98(g) 898(g),905(g),909(v),896(g) 912(v),283(r),285(r),879(r) 881(r),286(r),287(r) 20. BD ( 1)Si 9 - C 38 1.95866 -0.56821 929(v),927(v),739(v),713(v) 896(g),905(v),924(g),898(g) 98(g),926(g),897(g),928(v) 931(v),283(r),881(r),286(r) 284(r),289(r),99(r) 21. BD ( 1)Si 9 - H 49 1.96864 -0.46091 896(g),907(v),897(g),395(v) 688(v),925(v),283(r),98(g) 284(r),326(g),318(g),316(g) 325(g),286(r),310(g),924(v) 312(g),311(g),285(r),880(r) 879(r),99(r),881(r),129(r) 288(r) 28. BD ( 1) C 13 - C 14 1.97885 -0.77845 912(v),915(v),907(g),908(g) 446(v),896(g),472(v),909(g) 473(v),448(v) 29. BD ( 2) C 13 - C 14 1.67155 -0.29056 911(v),914(v),98(v),474(v) 897(v),449(v),888(r),184(r) 186(r),284(r) 30. BD ( 1) C 13 - C 15 1.97755 -0.77566 909(v),917(v),905(g),910(g) 896(g),420(v),498(v),499(v) 912(g),423(v) 31. BD ( 1) C 14 - C 16 1.98294 -0.78157 896(v),918(v),905(g),913(g) 394(v),525(v),524(v),915(g) 909(g) 32. BD ( 1) C 14 - H 19 1.97730 -0.58068 907(v),913(v),394(v),472(v) 398(v),905(g),915(v),560(r) 550(g) 33. BD ( 1) C 15 - C 17 1.98272 -0.78349 896(v),918(v),907(g),916(g) 394(v),524(v),525(v),917(g) 912(g) 34. BD ( 2) C 15 - C 17 1.65471 -0.28771 914(v),906(v),526(v) 35. BD ( 1) C 15 - H 20 1.97840 -0.57994 905(v),916(v),394(v),498(v) 917(v),879(r),286(r) 36. BD ( 1) C 16 - C 18 1.98327 -0.78398 909(v),917(v),908(g),916(g) 499(v),421(v),498(v),420(v) 915(g),918(g) 37. BD ( 2) C 16 - C 18 1.66242 -0.29121 906(v),911(v),500(v),422(v) 888(r) 38. BD ( 1) C 16 - H 21 1.97741 -0.58505 905(v),916(v),420(v),524(v) 909(v) 39. BD ( 1) C 17 - C 18 1.98288 -0.78087 912(v),915(v),910(g),913(g) 447(v),446(v),472(v),473(v) 918(g),917(g) 40. BD ( 1) C 17 - H 22 1.97674 -0.58207 907(v),913(v),446(v),524(v) 565(g),450(v),525(v),918(v) 570(r),912(v) 41. BD ( 1) C 18 - H 23 1.97791 -0.58687 910(v),908(v),498(v),472(v) 915(v),917(v) 47. BD ( 1) C 38 - C 39 1.97814 -0.77853 931(v),934(v),926(g),927(g) 739(v),897(g),765(v),766(v) 928(g),98(v),741(v),740(v) 48. BD ( 2) C 38 - C 39 1.66492 -0.29067 930(v),933(v),898(v),98(v) 767(v),742(v),896(v) 49. BD ( 1) C 38 - C 40 1.97843 -0.77838 928(v),936(v),924(g),929(g) 713(v),897(g),796(v),797(v) 931(g) 50. BD ( 1) C 39 - C 41 1.98312 -0.78293 897(v),937(v),924(g),932(g) 687(v),827(v),828(v),934(g) 928(g) 51. BD ( 1) C 39 - H 42 1.97901 -0.58279 926(v),932(v),687(v),765(v) 924(g),934(v) 52. BD ( 1) C 40 - C 43 1.98301 -0.78490 897(v),937(v),926(g),935(g) 687(v),827(v),828(v),690(v) 936(g),931(g) 53. BD ( 2) C 40 - C 43 1.66010 -0.29122 933(v),925(v),829(v),689(v) 54. BD ( 1) C 40 - H 44 1.97914 -0.58427 924(v),935(v),687(v),796(v) 926(g),936(v),878(r) 55. BD ( 1) C 41 - C 45 1.98353 -0.78458 928(v),936(v),927(g),935(g) 714(v),797(v),713(v),796(v) 934(g),937(g) 56. BD ( 2) C 41 - C 45 1.65901 -0.29198 925(v),930(v),798(v),718(v) 57. BD ( 1) C 41 - H 46 1.97768 -0.58546 924(v),935(v),713(v),827(v) 853(g),863(r),928(v) 58. BD ( 1) C 43 - C 45 1.98337 -0.78353 931(v),934(v),929(g),932(g) 766(v),739(v),740(v),765(v) 936(g),937(g) 59. BD ( 1) C 43 - H 47 1.97765 -0.58607 926(v),932(v),739(v),827(v) 858(g),863(r),931(v) 60. BD ( 1) C 45 - H 48 1.97824 -0.58826 927(v),929(v),765(v),796(v) 934(v) 73. CR ( 1)Si 9 2.00000 -66.10809 98(g) 74. CR ( 2)Si 9 1.99802 -6.32371 98(g),907(v),924(v),926(v) 905(v),394(v),881(r),879(r) 880(r),99(r) 75. CR ( 3)Si 9 1.99971 -3.85055 76. CR ( 4)Si 9 1.99959 -3.85044 98(g) 77. CR ( 5)Si 9 1.99975 -3.85136 80. CR ( 1) C 13 1.99914 -10.36392 421(v),447(v),910(v),908(v) 423(v) 81. CR ( 1) C 14 1.99921 -10.37923 473(v),896(v),475(v),395(v) 907(v),913(v) 82. CR ( 1) C 15 1.99918 -10.37785 499(v),396(v),896(v),397(v) 916(v),905(v),556(v) 83. CR ( 1) C 16 1.99922 -10.37699 421(v),525(v),905(v),528(v) 424(v),916(v) 84. CR ( 1) C 17 1.99922 -10.37651 525(v),447(v),907(v),527(v) 450(v),913(v) 85. CR ( 1) C 18 1.99922 -10.37994 499(v),473(v),910(v),908(v) 571(v) 88. CR ( 1) C 38 1.99912 -10.36587 740(v),714(v),927(v),929(v) 89. CR ( 1) C 39 1.99919 -10.37904 766(v),897(v),690(v),688(v) 926(v),792(v),932(v) 90. CR ( 1) C 40 1.99919 -10.37967 797(v),690(v),897(v),924(v) 935(v),823(v) 91. CR ( 1) C 41 1.99922 -10.37787 714(v),828(v),924(v),935(v) 854(v) 92. CR ( 1) C 43 1.99922 -10.37822 828(v),926(v),740(v),831(v) 932(v),743(v),859(v) 93. CR ( 1) C 45 1.99923 -10.38022 766(v),797(v),927(v),929(v) 864(v) 98. LP*( 1)Si 9 0.31265 0.11109 906(v),880(r),311(g),881(r) 925(v),310(g),313(g),879(r) 924(v),283(r),926(v),99(r) 309(g),323(g),896(g),288(r) 878(r),345(r),287(r),103(r) 291(r),105(r),343(r),900(r) 309. RY*( 1)Si 9 0.00796 1.43218 310. RY*( 2)Si 9 0.00617 1.46373 311. RY*( 3)Si 9 0.00510 1.40238 312. RY*( 4)Si 9 0.00247 1.66933 313. RY*( 5)Si 9 0.00185 1.72271 314. RY*( 6)Si 9 0.00135 1.23439 315. RY*( 7)Si 9 0.00115 1.57007 316. RY*( 8)Si 9 0.00065 2.09485 317. RY*( 9)Si 9 0.00056 1.17512 318. RY*( 10)Si 9 0.00051 1.79387 319. RY*( 11)Si 9 0.00035 1.07714 320. RY*( 12)Si 9 0.00033 1.29193 321. RY*( 13)Si 9 0.00021 1.76014 322. RY*( 14)Si 9 0.00022 1.15205 323. RY*( 15)Si 9 0.00014 1.54387 324. RY*( 16)Si 9 0.00013 1.68672 325. RY*( 17)Si 9 0.00010 3.02670 326. RY*( 18)Si 9 0.00006 3.99114 327. RY*( 19)Si 9 0.00006 1.95799 328. RY*( 20)Si 9 0.00006 2.08312 329. RY*( 21)Si 9 0.00003 1.96776 330. RY*( 22)Si 9 0.00002 2.52265 331. RY*( 23)Si 9 0.00001 1.98478 332. RY*( 24)Si 9 0.00002 1.76311 333. RY*( 25)Si 9 0.00001 2.04220 334. RY*( 26)Si 9 0.00000 5.51195 335. RY*( 27)Si 9 0.00000 5.77944 336. RY*( 28)Si 9 0.00000 6.13616 394. RY*( 1) C 13 0.00708 1.66624 395. RY*( 2) C 13 0.00369 1.30596 396. RY*( 3) C 13 0.00168 1.28301 397. RY*( 4) C 13 0.00152 1.03237 398. RY*( 5) C 13 0.00124 1.58358 399. RY*( 6) C 13 0.00085 2.10127 400. RY*( 7) C 13 0.00054 2.22198 401. RY*( 8) C 13 0.00048 1.86064 402. RY*( 9) C 13 0.00037 2.92212 403. RY*( 10) C 13 0.00032 1.62539 404. RY*( 11) C 13 0.00023 2.13825 405. RY*( 12) C 13 0.00013 2.68147 406. RY*( 13) C 13 0.00009 2.42299 407. RY*( 14) C 13 0.00009 1.95836 408. RY*( 15) C 13 0.00007 3.05576 409. RY*( 16) C 13 0.00004 2.98993 410. RY*( 17) C 13 0.00001 2.84572 411. RY*( 18) C 13 0.00002 3.45470 412. RY*( 19) C 13 0.00001 3.42249 413. RY*( 20) C 13 0.00001 3.65183 414. RY*( 21) C 13 0.00001 3.78674 415. RY*( 22) C 13 0.00001 3.69822 416. RY*( 23) C 13 0.00000 3.43526 417. RY*( 24) C 13 0.00001 3.78986 418. RY*( 25) C 13 0.00000 20.93255 419. RY*( 26) C 13 0.00001 3.25061 420. RY*( 1) C 14 0.00688 1.52290 421. RY*( 2) C 14 0.00195 1.42635 422. RY*( 3) C 14 0.00137 0.81392 423. RY*( 4) C 14 0.00100 1.79237 424. RY*( 5) C 14 0.00081 1.58012 425. RY*( 6) C 14 0.00033 2.97751 426. RY*( 7) C 14 0.00016 2.26266 427. RY*( 8) C 14 0.00014 1.59274 428. RY*( 9) C 14 0.00010 1.86015 429. RY*( 10) C 14 0.00006 2.64522 430. RY*( 11) C 14 0.00005 2.49403 431. RY*( 12) C 14 0.00006 2.25417 432. RY*( 13) C 14 0.00003 1.75977 433. RY*( 14) C 14 0.00003 2.16986 434. RY*( 15) C 14 0.00001 1.82778 435. RY*( 16) C 14 0.00002 3.11154 436. RY*( 17) C 14 0.00000 3.11114 437. RY*( 18) C 14 0.00000 21.21956 438. RY*( 19) C 14 0.00000 3.32076 439. RY*( 20) C 14 0.00000 3.40856 440. RY*( 21) C 14 0.00001 3.32969 441. RY*( 22) C 14 0.00001 3.28987 442. RY*( 23) C 14 0.00000 3.39174 443. RY*( 24) C 14 0.00000 3.42865 444. RY*( 25) C 14 0.00000 3.38283 445. RY*( 26) C 14 0.00000 3.52696 446. RY*( 1) C 15 0.00729 1.57721 447. RY*( 2) C 15 0.00217 1.37448 448. RY*( 3) C 15 0.00166 1.27296 449. RY*( 4) C 15 0.00131 1.36439 450. RY*( 5) C 15 0.00106 1.49959 451. RY*( 6) C 15 0.00054 2.05288 452. RY*( 7) C 15 0.00036 2.63047 453. RY*( 8) C 15 0.00034 1.74873 454. RY*( 9) C 15 0.00019 1.76714 455. RY*( 10) C 15 0.00015 2.45561 456. RY*( 11) C 15 0.00012 1.86122 457. RY*( 12) C 15 0.00008 1.69790 458. RY*( 13) C 15 0.00007 2.89113 459. RY*( 14) C 15 0.00004 1.93070 460. RY*( 15) C 15 0.00004 3.00333 461. RY*( 16) C 15 0.00002 2.75737 462. RY*( 17) C 15 0.00000 3.16875 463. RY*( 18) C 15 0.00001 3.51218 464. RY*( 19) C 15 0.00000 21.10921 465. RY*( 20) C 15 0.00001 3.70362 466. RY*( 21) C 15 0.00001 3.45186 467. RY*( 22) C 15 0.00001 3.49700 468. RY*( 23) C 15 0.00000 3.23387 469. RY*( 24) C 15 0.00001 3.40962 470. RY*( 25) C 15 0.00000 3.59893 471. RY*( 26) C 15 0.00000 3.44323 472. RY*( 1) C 16 0.00532 1.60459 473. RY*( 2) C 16 0.00199 1.65258 474. RY*( 3) C 16 0.00132 0.54666 475. RY*( 4) C 16 0.00099 1.50937 476. RY*( 5) C 16 0.00073 1.42350 477. RY*( 6) C 16 0.00031 3.23794 478. RY*( 7) C 16 0.00021 1.73928 479. RY*( 8) C 16 0.00014 2.09722 480. RY*( 9) C 16 0.00009 1.73781 481. RY*( 10) C 16 0.00005 1.99312 482. RY*( 11) C 16 0.00003 3.13981 483. RY*( 12) C 16 0.00003 3.11376 484. RY*( 13) C 16 0.00001 1.65082 485. RY*( 14) C 16 0.00001 2.37515 486. RY*( 15) C 16 0.00000 3.34546 487. RY*( 16) C 16 0.00001 1.70478 488. RY*( 17) C 16 0.00000 2.93340 489. RY*( 18) C 16 0.00000 21.18323 490. RY*( 19) C 16 0.00001 1.84551 491. RY*( 20) C 16 0.00000 3.53086 492. RY*( 21) C 16 0.00000 3.40333 493. RY*( 22) C 16 0.00001 3.25358 494. RY*( 23) C 16 0.00000 3.33432 495. RY*( 24) C 16 0.00000 3.62083 496. RY*( 25) C 16 0.00000 3.41198 497. RY*( 26) C 16 0.00000 3.43942 498. RY*( 1) C 17 0.00565 1.53233 499. RY*( 2) C 17 0.00188 1.44530 500. RY*( 3) C 17 0.00133 0.67017 501. RY*( 4) C 17 0.00106 1.52406 502. RY*( 5) C 17 0.00060 1.82649 503. RY*( 6) C 17 0.00030 2.88874 504. RY*( 7) C 17 0.00021 1.91089 505. RY*( 8) C 17 0.00018 1.79003 506. RY*( 9) C 17 0.00015 2.00188 507. RY*( 10) C 17 0.00008 1.71287 508. RY*( 11) C 17 0.00005 2.93785 509. RY*( 12) C 17 0.00004 2.05385 510. RY*( 13) C 17 0.00004 2.28559 511. RY*( 14) C 17 0.00001 1.87534 512. RY*( 15) C 17 0.00001 3.53887 513. RY*( 16) C 17 0.00001 1.23179 514. RY*( 17) C 17 0.00000 21.20203 515. RY*( 18) C 17 0.00001 2.93449 516. RY*( 19) C 17 0.00001 3.19773 517. RY*( 20) C 17 0.00001 3.60132 518. RY*( 21) C 17 0.00001 3.55919 519. RY*( 22) C 17 0.00000 3.43754 520. RY*( 23) C 17 0.00000 3.42942 521. RY*( 24) C 17 0.00000 3.69267 522. RY*( 25) C 17 0.00000 3.58714 523. RY*( 26) C 17 0.00000 3.54891 524. RY*( 1) C 18 0.00539 1.58439 525. RY*( 2) C 18 0.00225 1.76012 526. RY*( 3) C 18 0.00119 0.57618 527. RY*( 4) C 18 0.00086 1.43970 528. RY*( 5) C 18 0.00081 1.35099 529. RY*( 6) C 18 0.00032 3.24798 530. RY*( 7) C 18 0.00019 1.86184 531. RY*( 8) C 18 0.00017 2.01932 532. RY*( 9) C 18 0.00014 2.61736 533. RY*( 10) C 18 0.00006 2.14089 534. RY*( 11) C 18 0.00004 2.19180 535. RY*( 12) C 18 0.00002 1.64781 536. RY*( 13) C 18 0.00003 3.65110 537. RY*( 14) C 18 0.00000 1.14268 538. RY*( 15) C 18 0.00001 2.93558 539. RY*( 16) C 18 0.00001 1.86451 540. RY*( 17) C 18 0.00000 3.06086 541. RY*( 18) C 18 0.00000 21.14709 542. RY*( 19) C 18 0.00001 3.02548 543. RY*( 20) C 18 0.00000 3.37899 544. RY*( 21) C 18 0.00000 3.37243 545. RY*( 22) C 18 0.00001 3.13119 546. RY*( 23) C 18 0.00000 3.41150 547. RY*( 24) C 18 0.00000 3.68458 548. RY*( 25) C 18 0.00000 3.36012 549. RY*( 26) C 18 0.00000 3.27559 550. RY*( 1) H 19 0.00051 1.13266 551. RY*( 2) H 19 0.00022 1.70145 552. RY*( 3) H 19 0.00008 2.26070 553. RY*( 4) H 19 0.00006 2.72002 554. RY*( 5) H 19 0.00002 3.07749 555. RY*( 1) H 20 0.00135 0.80172 556. RY*( 2) H 20 0.00034 2.31282 557. RY*( 3) H 20 0.00011 2.22583 558. RY*( 4) H 20 0.00005 2.85446 559. RY*( 5) H 20 0.00003 3.08607 560. RY*( 1) H 21 0.00033 1.14192 561. RY*( 2) H 21 0.00020 1.61662 562. RY*( 3) H 21 0.00009 2.72716 563. RY*( 4) H 21 0.00007 2.18879 564. RY*( 5) H 21 0.00002 3.09317 565. RY*( 1) H 22 0.00041 1.16654 566. RY*( 2) H 22 0.00018 1.65779 567. RY*( 3) H 22 0.00009 2.45028 568. RY*( 4) H 22 0.00008 2.52544 569. RY*( 5) H 22 0.00002 3.09530 570. RY*( 1) H 23 0.00031 1.02778 571. RY*( 2) H 23 0.00020 1.69748 572. RY*( 3) H 23 0.00007 2.18814 573. RY*( 4) H 23 0.00005 2.78176 574. RY*( 5) H 23 0.00002 3.08796 687. RY*( 1) C 38 0.00629 1.56843 688. RY*( 2) C 38 0.00334 1.47737 689. RY*( 3) C 38 0.00206 0.99990 690. RY*( 4) C 38 0.00149 1.15891 691. RY*( 5) C 38 0.00111 1.55026 692. RY*( 6) C 38 0.00065 1.68364 693. RY*( 7) C 38 0.00048 2.68046 694. RY*( 8) C 38 0.00035 2.45770 695. RY*( 9) C 38 0.00026 2.86754 696. RY*( 10) C 38 0.00021 1.78539 697. RY*( 11) C 38 0.00012 1.95469 698. RY*( 12) C 38 0.00010 2.21473 699. RY*( 13) C 38 0.00008 2.25027 700. RY*( 14) C 38 0.00005 2.42220 701. RY*( 15) C 38 0.00006 2.68156 702. RY*( 16) C 38 0.00001 2.40465 703. RY*( 17) C 38 0.00002 2.98673 704. RY*( 18) C 38 0.00002 5.00510 705. RY*( 19) C 38 0.00001 3.19437 706. RY*( 20) C 38 0.00001 3.36938 707. RY*( 21) C 38 0.00000 3.23408 708. RY*( 22) C 38 0.00000 3.63697 709. RY*( 23) C 38 0.00000 19.39901 710. RY*( 24) C 38 0.00001 3.71321 711. RY*( 25) C 38 0.00000 3.64452 712. RY*( 26) C 38 0.00001 3.39100 713. RY*( 1) C 39 0.00646 1.61102 714. RY*( 2) C 39 0.00195 1.45426 715. RY*( 3) C 39 0.00133 1.20360 716. RY*( 4) C 39 0.00127 1.17344 717. RY*( 5) C 39 0.00085 1.61396 718. RY*( 6) C 39 0.00034 3.02778 719. RY*( 7) C 39 0.00017 1.47846 720. RY*( 8) C 39 0.00016 2.43616 721. RY*( 9) C 39 0.00011 1.85868 722. RY*( 10) C 39 0.00008 2.51169 723. RY*( 11) C 39 0.00005 2.18716 724. RY*( 12) C 39 0.00006 2.45348 725. RY*( 13) C 39 0.00002 3.11932 726. RY*( 14) C 39 0.00003 1.53866 727. RY*( 15) C 39 0.00002 1.62089 728. RY*( 16) C 39 0.00001 3.41171 729. RY*( 17) C 39 0.00002 1.62655 730. RY*( 18) C 39 0.00000 3.16456 731. RY*( 19) C 39 0.00000 21.20631 732. RY*( 20) C 39 0.00000 3.34688 733. RY*( 21) C 39 0.00000 3.45653 734. RY*( 22) C 39 0.00000 3.40566 735. RY*( 23) C 39 0.00000 3.55859 736. RY*( 24) C 39 0.00000 3.22394 737. RY*( 25) C 39 0.00000 3.85368 738. RY*( 26) C 39 0.00001 3.50731 739. RY*( 1) C 40 0.00664 1.60506 740. RY*( 2) C 40 0.00194 1.48766 741. RY*( 3) C 40 0.00152 1.39604 742. RY*( 4) C 40 0.00129 0.88010 743. RY*( 5) C 40 0.00079 1.59086 744. RY*( 6) C 40 0.00036 3.04656 745. RY*( 7) C 40 0.00016 1.79204 746. RY*( 8) C 40 0.00015 1.91721 747. RY*( 9) C 40 0.00011 2.32464 748. RY*( 10) C 40 0.00008 2.74726 749. RY*( 11) C 40 0.00006 1.73911 750. RY*( 12) C 40 0.00004 2.34721 751. RY*( 13) C 40 0.00005 1.73845 752. RY*( 14) C 40 0.00002 2.46043 753. RY*( 15) C 40 0.00003 1.72004 754. RY*( 16) C 40 0.00000 3.40694 755. RY*( 17) C 40 0.00001 1.73443 756. RY*( 18) C 40 0.00000 21.13026 757. RY*( 19) C 40 0.00000 3.27260 758. RY*( 20) C 40 0.00000 3.54510 759. RY*( 21) C 40 0.00000 3.42835 760. RY*( 22) C 40 0.00000 3.32608 761. RY*( 23) C 40 0.00000 3.63705 762. RY*( 24) C 40 0.00001 3.41753 763. RY*( 25) C 40 0.00000 3.83654 764. RY*( 26) C 40 0.00001 3.51431 765. RY*( 1) C 41 0.00523 1.55994 766. RY*( 2) C 41 0.00189 1.49820 767. RY*( 3) C 41 0.00119 0.58403 768. RY*( 4) C 41 0.00094 1.30485 769. RY*( 5) C 41 0.00050 1.77013 770. RY*( 6) C 41 0.00031 3.24309 771. RY*( 7) C 41 0.00015 2.07852 772. RY*( 8) C 41 0.00012 1.93181 773. RY*( 9) C 41 0.00005 1.93518 774. RY*( 10) C 41 0.00006 2.73135 775. RY*( 11) C 41 0.00004 2.10053 776. RY*( 12) C 41 0.00003 2.84054 777. RY*( 13) C 41 0.00001 1.62998 778. RY*( 14) C 41 0.00000 1.40073 779. RY*( 15) C 41 0.00000 2.89908 780. RY*( 16) C 41 0.00000 20.98252 781. RY*( 17) C 41 0.00000 2.88362 782. RY*( 18) C 41 0.00001 1.80427 783. RY*( 19) C 41 0.00000 2.88382 784. RY*( 20) C 41 0.00000 3.42673 785. RY*( 21) C 41 0.00000 3.44470 786. RY*( 22) C 41 0.00000 3.36314 787. RY*( 23) C 41 0.00000 3.62593 788. RY*( 24) C 41 0.00000 3.51154 789. RY*( 25) C 41 0.00000 3.78076 790. RY*( 26) C 41 0.00001 3.32435 791. RY*( 1) H 42 0.00083 0.77954 792. RY*( 2) H 42 0.00025 2.26794 793. RY*( 3) H 42 0.00008 2.20673 794. RY*( 4) H 42 0.00006 2.80813 795. RY*( 5) H 42 0.00003 3.10306 796. RY*( 1) C 43 0.00521 1.55840 797. RY*( 2) C 43 0.00191 1.48999 798. RY*( 3) C 43 0.00123 0.60130 799. RY*( 4) C 43 0.00093 1.25567 800. RY*( 5) C 43 0.00052 1.75185 801. RY*( 6) C 43 0.00030 3.23322 802. RY*( 7) C 43 0.00016 2.05656 803. RY*( 8) C 43 0.00012 1.89850 804. RY*( 9) C 43 0.00006 3.22851 805. RY*( 10) C 43 0.00005 2.13079 806. RY*( 11) C 43 0.00004 1.74482 807. RY*( 12) C 43 0.00002 1.36794 808. RY*( 13) C 43 0.00003 2.73205 809. RY*( 14) C 43 0.00000 1.52530 810. RY*( 15) C 43 0.00000 2.74794 811. RY*( 16) C 43 0.00000 20.99812 812. RY*( 17) C 43 0.00000 2.94871 813. RY*( 18) C 43 0.00000 1.44463 814. RY*( 19) C 43 0.00000 3.43732 815. RY*( 20) C 43 0.00000 3.45568 816. RY*( 21) C 43 0.00000 3.45410 817. RY*( 22) C 43 0.00000 3.39160 818. RY*( 23) C 43 0.00000 3.57167 819. RY*( 24) C 43 0.00000 3.42240 820. RY*( 25) C 43 0.00000 3.78763 821. RY*( 26) C 43 0.00001 3.28472 822. RY*( 1) H 44 0.00116 0.78152 823. RY*( 2) H 44 0.00028 2.25889 824. RY*( 3) H 44 0.00008 2.21139 825. RY*( 4) H 44 0.00006 2.79276 826. RY*( 5) H 44 0.00003 3.10760 827. RY*( 1) C 45 0.00531 1.59132 828. RY*( 2) C 45 0.00223 1.72783 829. RY*( 3) C 45 0.00119 0.58271 830. RY*( 4) C 45 0.00083 1.21349 831. RY*( 5) C 45 0.00075 1.43164 832. RY*( 6) C 45 0.00034 3.29058 833. RY*( 7) C 45 0.00014 1.88754 834. RY*( 8) C 45 0.00013 2.78317 835. RY*( 9) C 45 0.00006 1.84101 836. RY*( 10) C 45 0.00004 1.91284 837. RY*( 11) C 45 0.00003 2.73981 838. RY*( 12) C 45 0.00000 1.52682 839. RY*( 13) C 45 0.00001 3.27598 840. RY*( 14) C 45 0.00000 1.14080 841. RY*( 15) C 45 0.00001 1.79806 842. RY*( 16) C 45 0.00000 21.37748 843. RY*( 17) C 45 0.00000 3.03992 844. RY*( 18) C 45 0.00000 1.32220 845. RY*( 19) C 45 0.00000 3.08968 846. RY*( 20) C 45 0.00000 3.41754 847. RY*( 21) C 45 0.00000 3.26369 848. RY*( 22) C 45 0.00000 3.50238 849. RY*( 23) C 45 0.00000 3.61128 850. RY*( 24) C 45 0.00000 3.66523 851. RY*( 25) C 45 0.00000 3.77460 852. RY*( 26) C 45 0.00000 3.49712 853. RY*( 1) H 46 0.00037 1.06219 854. RY*( 2) H 46 0.00019 1.73018 855. RY*( 3) H 46 0.00007 2.66022 856. RY*( 4) H 46 0.00007 2.28608 857. RY*( 5) H 46 0.00002 3.08678 858. RY*( 1) H 47 0.00038 1.06800 859. RY*( 2) H 47 0.00019 1.73425 860. RY*( 3) H 47 0.00007 2.56954 861. RY*( 4) H 47 0.00007 2.36576 862. RY*( 5) H 47 0.00002 3.08418 863. RY*( 1) H 48 0.00031 0.97046 864. RY*( 2) H 48 0.00020 1.74930 865. RY*( 3) H 48 0.00006 2.18225 866. RY*( 4) H 48 0.00005 2.78243 867. RY*( 5) H 48 0.00002 3.09404 868. RY*( 1) H 49 0.00154 0.90307 869. RY*( 2) H 49 0.00016 2.07221 870. RY*( 3) H 49 0.00011 2.49599 871. RY*( 4) H 49 0.00006 1.99689 872. RY*( 5) H 49 0.00004 2.16602 896. BD*( 1)Si 9 - C 13 0.05318 0.28904 897. BD*( 1)Si 9 - C 38 0.05333 0.28591 898. BD*( 1)Si 9 - H 49 0.03243 0.32090 905. BD*( 1) C 13 - C 14 0.02175 0.59745 906. BD*( 2) C 13 - C 14 0.35035 0.05909 914(v),911(v),925(r),98(v) 883(r),422(g),888(r),474(v) 907. BD*( 1) C 13 - C 15 0.02368 0.59450 908. BD*( 1) C 14 - C 16 0.01792 0.60543 909. BD*( 1) C 14 - H 19 0.01605 0.48207 910. BD*( 1) C 15 - C 17 0.01854 0.61273 911. BD*( 2) C 15 - C 17 0.30482 0.06626 914(v),906(v),500(g),883(r) 888(r),891(r) 912. BD*( 1) C 15 - H 20 0.01651 0.48828 913. BD*( 1) C 16 - C 18 0.01531 0.60630 914. BD*( 2) C 16 - C 18 0.32224 0.05936 906(v),911(v),526(g),474(g) 891(r),888(r) 915. BD*( 1) C 16 - H 21 0.01356 0.47944 916. BD*( 1) C 17 - C 18 0.01559 0.60358 917. BD*( 1) C 17 - H 22 0.01373 0.48176 918. BD*( 1) C 18 - H 23 0.01303 0.48086 924. BD*( 1) C 38 - C 39 0.02151 0.59705 925. BD*( 2) C 38 - C 39 0.34930 0.05923 933(v),930(v),906(r),98(v) 898(v),716(g),896(v),715(g) 911(r),879(r) 926. BD*( 1) C 38 - C 40 0.02175 0.59468 927. BD*( 1) C 39 - C 41 0.01778 0.60644 928. BD*( 1) C 39 - H 42 0.01588 0.48047 929. BD*( 1) C 40 - C 43 0.01769 0.60877 930. BD*( 2) C 40 - C 43 0.31657 0.06074 925(v),933(v),798(g),742(g) 931. BD*( 1) C 40 - H 44 0.01631 0.47764 932. BD*( 1) C 41 - C 45 0.01520 0.60425 933. BD*( 2) C 41 - C 45 0.32485 0.05810 925(v),930(v),829(g),767(g) 934. BD*( 1) C 41 - H 46 0.01336 0.47828 935. BD*( 1) C 43 - C 45 0.01532 0.60206 936. BD*( 1) C 43 - H 47 0.01345 0.47741 937. BD*( 1) C 45 - H 48 0.01286 0.47881 ------------------------------- Total Lewis 93.40105 ( 96.9036%) Valence non-Lewis 2.78651 ( 2.8910%) Rydberg non-Lewis 0.19798 ( 0.2054%) ------------------------------- Total unit 3 96.38554 (100.0000%) Charge unit 3 0.61446 Sorting of NBOs: 61 73 72 66 67 71 79 69 93 85 Sorting of NBOs: 90 70 68 81 89 92 91 82 83 84 Sorting of NBOs: 87 86 88 78 80 62 74 63 64 65 Sorting of NBOs: 77 75 76 5 7 52 8 13 55 10 Sorting of NBOs: 16 36 58 33 50 31 39 47 28 49 Sorting of NBOs: 30 96 97 27 22 42 1 9 60 18 Sorting of NBOs: 15 41 59 57 38 17 12 54 51 40 Sorting of NBOs: 32 35 4 26 20 19 25 46 24 43 Sorting of NBOs: 3 45 23 44 94 2 21 95 6 14 Sorting of NBOs: 56 53 37 48 29 11 34 883 891 933 Sorting of NBOs: 906 925 914 930 888 911 98 880 881 878 Sorting of NBOs: 879 897 896 898 919 904 899 902 922 921 Sorting of NBOs: 903 900 923 920 901 886 936 931 892 934 Sorting of NBOs: 937 915 889 895 894 928 918 917 909 912 Sorting of NBOs: 474 207 526 259 829 767 884 907 926 882 Sorting of NBOs: 924 905 798 935 890 916 893 932 908 885 Sorting of NBOs: 913 927 887 929 910 233 500 642 647 791 Sorting of NBOs: 822 555 422 155 182 742 868 128 863 337 Sorting of NBOs: 689 345 570 397 285 853 858 129 319 637 Sorting of NBOs: 652 106 677 550 840 560 537 322 690 565 Sorting of NBOs: 101 682 716 317 102 662 374 873 105 181 Sorting of NBOs: 657 130 580 715 371 830 513 104 314 799 Sorting of NBOs: 575 99 448 396 320 672 768 395 622 844 Sorting of NBOs: 343 261 272 154 208 348 528 369 449 370 Sorting of NBOs: 807 447 585 741 248 778 311 611 614 667 Sorting of NBOs: 103 476 421 831 309 344 100 527 813 499 Sorting of NBOs: 283 260 714 310 234 216 372 688 719 232 Sorting of NBOs: 740 797 127 766 450 241 475 157 206 420 Sorting of NBOs: 501 809 838 498 346 347 726 376 323 691 Sorting of NBOs: 231 796 765 205 274 687 315 355 191 446 Sorting of NBOs: 179 424 398 524 664 257 743 827 427 623 Sorting of NBOs: 240 588 472 739 659 713 717 134 561 180 Sorting of NBOs: 727 183 153 403 729 286 108 777 349 638 Sorting of NBOs: 683 535 484 473 264 160 566 368 673 394 Sorting of NBOs: 678 312 692 375 324 213 571 457 551 163 Sorting of NBOs: 373 487 137 284 507 875 350 753 612 313 Sorting of NBOs: 342 828 854 859 755 480 751 749 668 478 Sorting of NBOs: 806 453 864 800 432 525 321 625 654 332 Sorting of NBOs: 454 769 599 602 188 258 576 589 586 237 Sorting of NBOs: 696 505 745 423 263 318 377 841 581 782 Sorting of NBOs: 235 615 131 238 502 434 209 593 266 835 Sorting of NBOs: 490 618 161 721 428 401 212 456 530 539 Sorting of NBOs: 587 156 511 111 613 833 598 803 110 159 Sorting of NBOs: 590 504 836 746 459 772 773 218 624 697 Sorting of NBOs: 327 407 351 329 382 621 616 331 138 132 Sorting of NBOs: 187 481 871 506 531 333 239 186 380 451 Sorting of NBOs: 509 592 802 189 869 211 339 771 596 162 Sorting of NBOs: 328 217 316 109 479 619 775 399 805 166 Sorting of NBOs: 404 533 184 269 215 872 433 340 583 669 Sorting of NBOs: 865 639 723 572 563 114 534 112 338 578 Sorting of NBOs: 793 644 824 698 267 660 400 193 557 164 Sorting of NBOs: 876 655 577 649 594 699 431 192 648 823 Sorting of NBOs: 595 552 379 268 426 792 643 133 665 243 Sorting of NBOs: 510 856 591 220 674 556 685 747 582 750 Sorting of NBOs: 861 485 115 288 680 702 107 700 406 874 Sorting of NBOs: 653 720 287 670 675 567 724 455 694 752 Sorting of NBOs: 620 353 118 663 658 430 356 870 185 722 Sorting of NBOs: 330 568 292 167 158 120 352 603 679 165 Sorting of NBOs: 860 122 136 117 617 140 532 452 139 429 Sorting of NBOs: 378 684 855 354 693 405 701 190 553 562 Sorting of NBOs: 774 808 837 676 748 810 461 671 113 573 Sorting of NBOs: 866 834 640 123 289 825 650 645 794 135 Sorting of NBOs: 776 410 558 244 295 695 214 236 781 783 Sorting of NBOs: 503 458 142 273 779 579 877 402 584 341 Sorting of NBOs: 488 515 538 508 656 628 812 265 425 629 Sorting of NBOs: 703 409 600 661 666 460 542 325 718 386 Sorting of NBOs: 296 843 744 601 408 359 540 174 381 681 Sorting of NBOs: 554 641 862 559 857 574 294 845 564 867 Sorting of NBOs: 627 569 646 226 686 795 826 383 384 436 Sorting of NBOs: 435 483 247 725 171 545 223 210 270 482 Sorting of NBOs: 651 168 141 360 730 462 196 363 275 705 Sorting of NBOs: 516 391 245 736 804 124 801 468 707 229 Sorting of NBOs: 477 262 606 770 529 419 493 365 281 847 Sorting of NBOs: 253 757 549 839 364 151 821 219 252 441 Sorting of NBOs: 832 175 438 389 790 760 440 605 494 201 Sorting of NBOs: 143 486 732 548 786 255 632 390 250 706 Sorting of NBOs: 152 544 227 543 636 444 200 203 712 817 Sorting of NBOs: 290 442 358 392 492 177 734 754 439 469 Sorting of NBOs: 546 728 496 242 762 846 819 412 246 282 Sorting of NBOs: 279 784 759 443 222 520 149 388 416 814 Sorting of NBOs: 519 497 471 225 785 361 466 173 816 411 Sorting of NBOs: 815 733 194 256 367 393 607 362 148 387 Sorting of NBOs: 224 467 852 848 738 788 463 764 631 633 Sorting of NBOs: 445 491 204 512 251 178 758 634 278 523 Sorting of NBOs: 144 609 277 735 518 254 230 818 199 202 Sorting of NBOs: 522 470 610 517 608 366 849 495 228 787 Sorting of NBOs: 169 276 708 761 147 711 536 413 850 604 Sorting of NBOs: 630 195 547 521 415 465 710 172 280 116 Sorting of NBOs: 176 851 635 789 414 820 417 150 763 737 Sorting of NBOs: 146 198 326 291 704 302 305 303 308 306 Sorting of NBOs: 304 307 334 335 336 297 301 300 299 293 Sorting of NBOs: 121 125 126 119 709 197 170 145 626 597 Sorting of NBOs: 418 221 780 811 357 385 464 756 541 489 Sorting of NBOs: 514 731 437 249 842 271 298 Reordering of NBOs for storage: 61 73 72 66 67 71 79 69 93 85 Reordering of NBOs for storage: 90 70 68 81 89 92 91 82 83 84 Reordering of NBOs for storage: 87 86 88 78 80 62 74 63 64 65 Reordering of NBOs for storage: 77 75 76 5 7 52 8 13 55 10 Reordering of NBOs for storage: 16 36 58 33 50 31 39 47 28 49 Reordering of NBOs for storage: 30 96 97 27 22 42 1 9 60 18 Reordering of NBOs for storage: 15 41 59 57 38 17 12 54 51 40 Reordering of NBOs for storage: 32 35 4 26 20 19 25 46 24 43 Reordering of NBOs for storage: 3 45 23 44 94 2 21 95 6 14 Reordering of NBOs for storage: 56 53 37 48 29 11 34 883 891 933 Reordering of NBOs for storage: 906 925 914 930 888 911 98 880 881 878 Reordering of NBOs for storage: 879 897 896 898 919 904 899 902 922 921 Reordering of NBOs for storage: 903 900 923 920 901 886 936 931 892 934 Reordering of NBOs for storage: 937 915 889 895 894 928 918 917 909 912 Reordering of NBOs for storage: 884 907 926 882 924 905 935 890 916 893 Reordering of NBOs for storage: 932 908 885 913 927 887 929 910 474 207 Reordering of NBOs for storage: 526 259 829 767 798 233 500 642 647 791 Reordering of NBOs for storage: 822 555 422 155 182 742 868 128 863 337 Reordering of NBOs for storage: 689 345 570 397 285 853 858 129 319 637 Reordering of NBOs for storage: 652 106 677 550 840 560 537 322 690 565 Reordering of NBOs for storage: 101 682 716 317 102 662 374 873 105 181 Reordering of NBOs for storage: 657 130 580 715 371 830 513 104 314 799 Reordering of NBOs for storage: 575 99 448 396 320 672 768 395 622 844 Reordering of NBOs for storage: 343 261 272 154 208 348 528 369 449 370 Reordering of NBOs for storage: 807 447 585 741 248 778 311 611 614 667 Reordering of NBOs for storage: 103 476 421 831 309 344 100 527 813 499 Reordering of NBOs for storage: 283 260 714 310 234 216 372 688 719 232 Reordering of NBOs for storage: 740 797 127 766 450 241 475 157 206 420 Reordering of NBOs for storage: 501 809 838 498 346 347 726 376 323 691 Reordering of NBOs for storage: 231 796 765 205 274 687 315 355 191 446 Reordering of NBOs for storage: 179 424 398 524 664 257 743 827 427 623 Reordering of NBOs for storage: 240 588 472 739 659 713 717 134 561 180 Reordering of NBOs for storage: 727 183 153 403 729 286 108 777 349 638 Reordering of NBOs for storage: 683 535 484 473 264 160 566 368 673 394 Reordering of NBOs for storage: 678 312 692 375 324 213 571 457 551 163 Reordering of NBOs for storage: 373 487 137 284 507 875 350 753 612 313 Reordering of NBOs for storage: 342 828 854 859 755 480 751 749 668 478 Reordering of NBOs for storage: 806 453 864 800 432 525 321 625 654 332 Reordering of NBOs for storage: 454 769 599 602 188 258 576 589 586 237 Reordering of NBOs for storage: 696 505 745 423 263 318 377 841 581 782 Reordering of NBOs for storage: 235 615 131 238 502 434 209 593 266 835 Reordering of NBOs for storage: 490 618 161 721 428 401 212 456 530 539 Reordering of NBOs for storage: 587 156 511 111 613 833 598 803 110 159 Reordering of NBOs for storage: 590 504 836 746 459 772 773 218 624 697 Reordering of NBOs for storage: 327 407 351 329 382 621 616 331 138 132 Reordering of NBOs for storage: 187 481 871 506 531 333 239 186 380 451 Reordering of NBOs for storage: 509 592 802 189 869 211 339 771 596 162 Reordering of NBOs for storage: 328 217 316 109 479 619 775 399 805 166 Reordering of NBOs for storage: 404 533 184 269 215 872 433 340 583 669 Reordering of NBOs for storage: 865 639 723 572 563 114 534 112 338 578 Reordering of NBOs for storage: 793 644 824 698 267 660 400 193 557 164 Reordering of NBOs for storage: 876 655 577 649 594 699 431 192 648 823 Reordering of NBOs for storage: 595 552 379 268 426 792 643 133 665 243 Reordering of NBOs for storage: 510 856 591 220 674 556 685 747 582 750 Reordering of NBOs for storage: 861 485 115 288 680 702 107 700 406 874 Reordering of NBOs for storage: 653 720 287 670 675 567 724 455 694 752 Reordering of NBOs for storage: 620 353 118 663 658 430 356 870 185 722 Reordering of NBOs for storage: 330 568 292 167 158 120 352 603 679 165 Reordering of NBOs for storage: 860 122 136 117 617 140 532 452 139 429 Reordering of NBOs for storage: 378 684 855 354 693 405 701 190 553 562 Reordering of NBOs for storage: 774 808 837 676 748 810 461 671 113 573 Reordering of NBOs for storage: 866 834 640 123 289 825 650 645 794 135 Reordering of NBOs for storage: 776 410 558 244 295 695 214 236 781 783 Reordering of NBOs for storage: 503 458 142 273 779 579 877 402 584 341 Reordering of NBOs for storage: 488 515 538 508 656 628 812 265 425 629 Reordering of NBOs for storage: 703 409 600 661 666 460 542 325 718 386 Reordering of NBOs for storage: 296 843 744 601 408 359 540 174 381 681 Reordering of NBOs for storage: 554 641 862 559 857 574 294 845 564 867 Reordering of NBOs for storage: 627 569 646 226 686 795 826 383 384 436 Reordering of NBOs for storage: 435 483 247 725 171 545 223 210 270 482 Reordering of NBOs for storage: 651 168 141 360 730 462 196 363 275 705 Reordering of NBOs for storage: 516 391 245 736 804 124 801 468 707 229 Reordering of NBOs for storage: 477 262 606 770 529 419 493 365 281 847 Reordering of NBOs for storage: 253 757 549 839 364 151 821 219 252 441 Reordering of NBOs for storage: 832 175 438 389 790 760 440 605 494 201 Reordering of NBOs for storage: 143 486 732 548 786 255 632 390 250 706 Reordering of NBOs for storage: 152 544 227 543 636 444 200 203 712 817 Reordering of NBOs for storage: 290 442 358 392 492 177 734 754 439 469 Reordering of NBOs for storage: 546 728 496 242 762 846 819 412 246 282 Reordering of NBOs for storage: 279 784 759 443 222 520 149 388 416 814 Reordering of NBOs for storage: 519 497 471 225 785 361 466 173 816 411 Reordering of NBOs for storage: 815 733 194 256 367 393 607 362 148 387 Reordering of NBOs for storage: 224 467 852 848 738 788 463 764 631 633 Reordering of NBOs for storage: 445 491 204 512 251 178 758 634 278 523 Reordering of NBOs for storage: 144 609 277 735 518 254 230 818 199 202 Reordering of NBOs for storage: 522 470 610 517 608 366 849 495 228 787 Reordering of NBOs for storage: 169 276 708 761 147 711 536 413 850 604 Reordering of NBOs for storage: 630 195 547 521 415 465 710 172 280 116 Reordering of NBOs for storage: 176 851 635 789 414 820 417 150 763 737 Reordering of NBOs for storage: 146 198 326 291 704 302 305 303 308 306 Reordering of NBOs for storage: 304 307 334 335 336 297 301 300 299 293 Reordering of NBOs for storage: 121 125 126 119 709 197 170 145 626 597 Reordering of NBOs for storage: 418 221 780 811 357 385 464 756 541 489 Reordering of NBOs for storage: 514 731 437 249 842 271 298 Labels of output orbitals: CR CR CR CR CR CR CR CR CR CR CR CR CR CR CR CR CR CR CR CR Labels of output orbitals: CR CR CR CR CR CR CR CR CR CR CR CR CR BD BD BD BD BD BD BD Labels of output orbitals: BD BD BD BD BD BD BD BD BD BD BD LP LP BD BD BD BD BD BD BD Labels of output orbitals: BD BD BD BD BD BD BD BD BD BD BD BD BD BD BD BD BD BD BD BD Labels of output orbitals: BD BD BD BD LP BD BD LP BD BD BD BD BD BD BD BD BD BD* BD* BD* Labels of output orbitals: BD* BD* BD* BD* BD* BD* LP* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* Labels of output orbitals: BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* Labels of output orbitals: BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Leave Link 607 at Sat Apr 30 20:59:38 2016, MaxMem= 1073741824 cpu: 146.0 (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= 72010 NPrTT= 221433 LenC2= 62601 LenP2D= 133642. 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 = 261 Leave Link 701 at Sat Apr 30 21:06:14 2016, MaxMem= 1073741824 cpu: 1578.3 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Apr 30 21:06:14 2016, MaxMem= 1073741824 cpu: 0.1 (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 May 1 01:34:32 2016, MaxMem= 1073741824 cpu: 64316.1 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 4.22949594D-01-1.25909449D-01 6.62285933D-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 0.000001658 -0.000000735 -0.000000735 2 6 0.000002933 0.000003091 -0.000001338 3 6 0.000001456 -0.000000433 0.000000077 4 6 0.000000616 0.000000078 -0.000000738 5 6 -0.000000339 -0.000000802 -0.000001084 6 6 0.000001475 -0.000000989 -0.000001009 7 6 0.000001526 -0.000001041 -0.000002047 8 8 -0.000007681 0.000001319 0.000000905 9 14 0.000002825 -0.000000400 -0.000000359 10 1 0.000001502 -0.000001801 -0.000000417 11 6 0.000001466 -0.000000971 0.000001214 12 6 0.000000697 -0.000000116 -0.000000603 13 6 -0.000002289 -0.000000403 0.000001015 14 6 -0.000001162 -0.000000581 -0.000000393 15 6 -0.000002997 0.000000085 -0.000000577 16 6 -0.000002499 -0.000000019 0.000000229 17 6 -0.000000883 -0.000002915 0.000000715 18 6 -0.000002567 -0.000001703 0.000001506 19 1 -0.000002181 -0.000000837 0.000000727 20 1 -0.000000568 0.000000029 -0.000000047 21 1 -0.000002695 -0.000001363 0.000000442 22 1 -0.000000575 -0.000000478 0.000000708 23 1 -0.000001668 -0.000000877 0.000000449 24 1 0.000001678 0.000001218 -0.000001469 25 1 0.000001149 -0.000000550 0.000000168 26 6 0.000001017 -0.000000031 -0.000002154 27 6 0.000002826 0.000000165 -0.000000999 28 1 -0.000000594 -0.000001937 -0.000001463 29 1 0.000000137 0.000000811 -0.000000829 30 1 -0.000000906 0.000000107 -0.000000827 31 1 0.000000732 -0.000000656 -0.000002263 32 1 0.000001073 -0.000000809 -0.000000398 33 1 0.000002361 -0.000002019 -0.000001414 34 1 -0.000000167 -0.000001090 0.000000333 35 1 0.000001637 -0.000000667 -0.000001742 36 1 0.000000834 -0.000000444 -0.000001336 37 1 -0.000000926 -0.000001996 -0.000001766 38 6 -0.000000440 0.000001690 -0.000000898 39 6 -0.000001593 0.000000060 0.000002177 40 6 0.000001458 0.000002240 0.000003602 41 6 0.000001009 0.000001656 0.000000349 42 1 -0.000001711 0.000001589 0.000001169 43 6 -0.000000241 0.000001747 0.000001669 44 1 0.000000517 0.000001097 -0.000000050 45 6 -0.000000091 0.000003769 0.000002231 46 1 -0.000000376 0.000001762 0.000003167 47 1 0.000001306 0.000002006 0.000001621 48 1 0.000000490 0.000002964 0.000002251 49 1 -0.000002149 -0.000000894 0.000001369 50 1 0.000002920 0.000000074 -0.000001138 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007681 RMS 0.000001589 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Sun May 1 01:34:32 2016, MaxMem= 1073741824 cpu: 0.2 (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 0.2000 bohr. Integration on MW PES will use step size of 0.3715 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. Point Number 1 in REVERSE 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 Sun May 1 01:34:34 2016, MaxMem= 1073741824 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 0.376628 1.688890 -0.118659 2 6 0 1.855708 0.760772 0.413286 3 6 0 2.156537 0.598129 1.761527 4 6 0 2.628924 0.102760 -0.538124 5 6 0 3.232911 -0.185255 2.152604 6 6 0 3.689160 -0.703000 -0.148437 7 6 0 3.998188 -0.840581 1.197729 8 8 0 -0.404896 0.873491 -1.357273 9 14 0 -1.215934 -0.568710 -1.330273 10 1 0 -0.495602 0.964604 0.789944 11 6 0 1.155361 2.837885 -1.440909 12 6 0 0.139671 3.177006 0.990833 13 6 0 -0.110487 -1.946975 -0.732041 14 6 0 0.525927 -2.780845 -1.653385 15 6 0 0.187845 -2.113092 0.624384 16 6 0 1.437068 -3.744670 -1.239738 17 6 0 1.099764 -3.069482 1.043066 18 6 0 1.727006 -3.885512 0.109107 19 1 0 0.311509 -2.675819 -2.711743 20 1 0 -0.289136 -1.476156 1.362801 21 1 0 1.920643 -4.382620 -1.968991 22 1 0 1.327913 -3.175675 2.096214 23 1 0 2.441594 -4.631088 0.435205 24 1 0 -0.929296 3.412881 0.925415 25 1 0 0.321850 2.868855 2.021359 26 6 0 0.885048 4.280682 -1.033521 27 6 0 0.982015 4.332645 0.493786 28 1 0 4.828288 -1.465051 1.502776 29 1 0 1.539665 1.070678 2.517183 30 1 0 2.387081 0.203192 -1.590650 31 1 0 1.577617 4.979186 -1.505432 32 1 0 -0.125763 4.573783 -1.335498 33 1 0 2.023325 4.193245 0.799318 34 1 0 2.233675 2.657992 -1.425492 35 1 0 0.792066 2.603581 -2.437746 36 1 0 3.466063 -0.294315 3.204323 37 1 0 4.270686 -1.226871 -0.896366 38 6 0 -2.752885 -0.431410 -0.276391 39 6 0 -3.324251 -1.557193 0.320095 40 6 0 -3.385699 0.801441 -0.097347 41 6 0 -4.488675 -1.456826 1.070405 42 1 0 -2.850631 -2.526668 0.206040 43 6 0 -4.548677 0.908279 0.650982 44 1 0 -2.961345 1.693272 -0.547044 45 6 0 -5.101811 -0.223358 1.236356 46 1 0 -4.915383 -2.340569 1.527997 47 1 0 -5.024481 1.872454 0.779639 48 1 0 -6.008760 -0.142241 1.822252 49 1 0 -1.562719 -0.845890 -2.739629 50 1 0 0.647637 5.292854 0.889546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.825389 0.000000 3 C 2.809436 1.390936 0.000000 4 C 2.786502 1.391411 2.399362 0.000000 5 C 4.102366 2.411821 1.387520 2.772683 0.000000 6 C 4.085938 2.412407 2.773055 1.387518 2.402292 7 C 4.609424 2.787454 2.404045 2.403739 1.388124 8 O 1.676252 2.873659 4.045204 3.235598 5.164670 9 Si 3.016789 3.773924 4.721684 3.982625 5.663010 10 H 1.452906 2.389995 2.848178 3.502742 4.132896 11 C 1.917018 2.871050 4.034161 3.235323 5.135068 12 C 1.871259 3.019360 3.363380 4.240882 4.714090 13 C 3.719278 3.536890 4.223131 3.426863 4.754276 14 C 4.728234 4.310742 5.073261 3.739195 5.343257 15 C 3.878507 3.329478 3.538299 3.495753 3.914644 16 C 5.648445 4.817339 5.327770 4.088460 5.234737 17 C 4.951225 3.954607 3.883855 3.860261 3.755017 18 C 5.740153 4.658008 4.797711 4.139889 4.487263 19 H 5.077303 4.894948 5.842346 4.220845 6.196722 20 H 3.557454 3.241261 3.231556 3.823815 3.833409 21 H 6.532300 5.668681 6.227381 4.761058 6.027227 22 H 5.429051 4.313517 3.878174 4.402330 3.546098 23 H 6.671804 5.423642 5.402324 4.836505 4.831260 24 H 2.401599 3.879718 4.259610 5.075409 5.637069 25 H 2.444381 3.063109 2.930834 4.418691 4.221267 26 C 2.795148 3.927493 4.794807 4.554289 5.967281 27 C 2.780472 3.678057 4.115006 4.655005 5.313156 28 H 5.691544 3.870078 3.385546 3.385338 2.146015 29 H 2.946609 2.149955 1.083905 3.385004 2.139479 30 H 2.901030 2.146861 3.383225 1.084613 3.857235 31 H 3.767169 4.642610 5.495619 5.081383 6.541611 32 H 3.171073 4.639346 5.532294 5.311699 6.789402 33 H 3.134659 3.458177 3.724037 4.345983 4.739804 34 H 2.468926 2.668972 3.795534 2.733652 4.678172 35 H 2.527333 3.557480 4.849485 3.638229 5.899715 36 H 4.951759 3.390625 2.143123 3.855436 1.082760 37 H 4.926477 3.390875 3.855470 2.142811 3.384990 38 C 3.783438 4.809998 5.414377 5.414583 6.464546 39 C 4.942273 5.675705 6.063182 6.239573 6.945263 40 C 3.865634 5.266379 5.849199 6.071089 7.059876 41 C 5.914438 6.752832 6.989945 7.461895 7.900059 42 H 5.318981 5.744548 6.103739 6.123168 6.803000 43 C 5.045823 6.410492 6.803631 7.319890 8.000237 44 H 3.365352 4.999579 5.720275 5.812134 7.013256 45 C 5.958696 7.074816 7.323542 7.938476 8.385020 46 H 6.852255 7.530509 7.661758 8.194833 8.451639 47 H 5.478377 6.979043 7.359010 7.965106 8.619960 48 H 6.920502 8.040551 8.199018 8.957732 9.247673 49 H 4.129850 4.920150 6.014853 4.828708 6.882473 50 H 3.752131 4.714450 5.007752 5.735924 6.187782 6 7 8 9 10 6 C 0.000000 7 C 1.388016 0.000000 8 O 4.550594 5.371520 0.000000 9 Si 5.047248 5.801014 1.654828 0.000000 10 H 4.601488 4.859952 2.151063 2.713899 0.000000 11 C 4.541860 5.345577 2.510027 4.152128 3.348368 12 C 5.380637 5.574224 3.334117 4.610378 2.310553 13 C 4.040469 4.672187 2.903897 1.865343 3.307875 14 C 4.072880 4.893880 3.782629 2.834082 4.587130 15 C 3.852897 4.057921 3.632903 2.859439 3.157011 16 C 3.938860 4.575403 4.973335 4.139244 5.480154 17 C 3.704711 3.659614 4.855170 4.153198 4.345470 18 C 3.747634 3.951578 5.416954 4.661961 5.378396 19 H 4.676653 5.678351 3.865932 2.946430 5.115263 20 H 4.325326 4.337320 3.596254 2.989156 2.515571 21 H 4.470087 5.185590 5.780056 4.979155 6.484040 22 H 4.089996 3.659277 5.596870 5.000823 4.708870 23 H 4.162564 4.168018 6.451037 5.744331 6.329670 24 H 6.278835 6.515075 3.454585 4.585123 2.490082 25 H 5.367023 5.287130 3.990588 5.041336 2.410557 26 C 5.786493 6.395112 3.657556 5.293278 4.028349 27 C 5.753156 6.029519 4.161212 5.672869 3.689819 28 H 2.145889 1.082628 6.405847 6.735147 5.895351 29 H 3.856396 3.382042 4.339540 5.008376 2.671501 30 H 2.143962 3.385289 2.880781 3.693960 3.815342 31 H 6.211866 6.858274 4.561692 6.213996 5.067924 32 H 6.618700 7.262200 3.710869 5.256779 4.204814 33 H 5.257990 5.422013 4.644126 6.140372 4.095022 34 H 3.878863 4.715380 3.186088 4.724455 3.901881 35 H 4.956568 5.946271 2.365027 3.914331 3.842176 36 H 3.384937 2.146622 6.095593 6.523722 4.807171 37 H 1.082595 2.146790 5.146360 5.542964 5.510327 38 C 6.449037 6.922242 2.895535 1.868619 2.860288 39 C 7.080756 7.409581 4.152640 2.854087 3.818569 40 C 7.233228 7.674324 3.236941 2.846981 3.027634 41 C 8.302458 8.510159 5.291620 4.154857 4.678313 42 H 6.798550 7.122686 4.470643 2.977598 4.251597 43 C 8.431918 8.741072 4.604913 4.148981 4.055847 44 H 7.080270 7.609187 2.804272 2.962511 2.897996 45 C 8.912288 9.120989 5.476404 4.669785 4.777834 46 H 8.917972 9.044932 6.244955 4.999511 5.568065 47 H 9.133555 9.431008 5.186991 4.991597 4.618987 48 H 9.911998 10.050707 6.522605 5.752518 5.717138 49 H 5.858065 6.813699 2.491533 1.477624 4.107860 50 H 6.802833 6.995727 5.068214 6.538993 4.477798 11 12 13 14 15 11 C 0.000000 12 C 2.657066 0.000000 13 C 4.999974 5.411659 0.000000 14 C 5.657866 6.529707 1.396151 0.000000 15 C 5.451027 5.302994 1.398744 2.397587 0.000000 16 C 6.591651 7.387036 2.425777 1.389331 2.774447 17 C 6.408604 6.320057 2.423992 2.771904 1.386209 18 C 6.923395 7.292204 2.800329 2.401928 2.403331 19 H 5.720842 6.927782 2.151398 1.084955 3.385513 20 H 5.343997 4.687660 2.154518 3.385841 1.085568 21 H 7.280125 8.311460 3.404101 2.147213 3.857323 22 H 6.978819 6.556703 3.402606 3.854681 2.143624 23 H 7.807673 8.159284 3.883304 3.384581 3.384594 24 H 3.205605 1.096634 5.669715 6.865138 5.645795 25 H 3.561320 1.090931 5.564202 6.742737 5.175838 26 C 1.523384 2.423158 6.313928 7.097771 6.641919 27 C 2.451000 1.513968 6.490750 7.444467 6.495790 28 H 6.377377 6.617697 5.442257 5.495723 4.767100 29 H 4.351690 2.954039 4.731457 5.766761 3.942905 30 H 2.912243 4.534145 3.405624 3.517429 3.886925 31 H 2.183491 3.398069 7.170741 7.832369 7.534453 32 H 2.160030 2.726400 6.548639 7.390284 6.975226 33 H 2.758438 2.148854 6.678362 7.542936 6.570348 34 H 1.093326 3.239268 5.213607 5.705198 5.581278 35 H 1.086538 3.536889 4.942832 5.447760 5.655858 36 H 6.060380 5.292873 5.569377 6.198755 4.550907 37 H 5.150147 6.326211 4.442998 4.124455 4.446083 38 C 5.226736 4.795143 3.080068 4.262226 3.505331 39 C 6.518034 5.904345 3.403997 4.496201 3.568814 40 C 5.154948 4.388129 4.322457 5.527644 4.667506 41 C 7.523721 6.549833 4.759998 5.858181 4.743359 42 H 6.894841 6.487658 2.953714 3.863057 3.094897 43 C 6.374593 5.219504 5.455525 6.683663 5.618187 44 H 4.365363 3.766009 4.627419 5.779514 5.077208 45 C 7.462651 6.252671 5.635491 6.823693 5.650315 46 H 8.513796 7.502383 5.324445 6.318457 5.187600 47 H 6.637268 5.330565 6.404728 7.640669 6.563308 48 H 8.417481 7.036466 6.676158 7.857761 6.611887 49 H 4.758658 5.744403 2.711415 3.047362 3.998356 50 H 3.422818 2.178326 7.457843 8.465573 7.424942 16 17 18 19 20 16 C 0.000000 17 C 2.404340 0.000000 18 C 1.386825 1.389826 0.000000 19 H 2.139188 3.856800 3.379968 0.000000 20 H 3.859941 2.137747 3.382540 4.289741 0.000000 21 H 1.082883 3.386837 2.145484 2.460521 4.942823 22 H 3.385890 1.082797 2.147496 4.939573 2.457867 23 H 2.144818 2.146768 1.082986 4.273596 4.274449 24 H 7.843348 6.793524 7.809536 7.200055 4.950131 25 H 7.457693 6.068448 7.159096 7.290115 4.436905 26 C 8.046958 7.640892 8.288620 7.179017 6.345254 27 C 8.273766 7.423413 8.260817 7.735862 6.009424 28 H 4.921222 4.085024 4.173595 6.295191 5.119350 29 H 6.108401 4.416725 5.513415 6.548761 3.341178 30 H 4.075694 4.393636 4.476871 3.722037 4.324953 31 H 8.729033 8.456018 9.011765 7.852217 7.306364 32 H 8.464530 8.098085 8.779482 7.392022 6.626406 33 H 8.216566 7.325270 8.113600 7.902019 6.148747 34 H 6.454702 6.339045 6.740115 5.813666 5.588411 35 H 6.492422 6.662910 7.033413 5.308302 5.679560 36 H 5.980925 4.239334 5.049889 7.114957 4.346202 37 H 3.806128 4.148657 3.814401 4.590221 5.094895 38 C 5.427839 4.852144 5.669996 4.512076 3.138232 39 C 5.467019 4.730922 5.566039 4.864372 3.210254 40 C 6.725419 6.033570 6.939013 5.709269 4.111956 41 C 6.759099 5.816533 6.742203 6.231561 4.209750 42 H 4.685954 4.074418 4.776046 4.305210 3.000488 43 C 7.813700 6.919624 7.915697 6.911953 4.933143 44 H 7.028305 6.457932 7.316693 5.872517 4.564370 45 C 7.828641 6.826223 7.830377 7.134850 4.974669 46 H 7.070042 6.078526 6.965733 6.738560 4.709211 47 H 8.796680 7.873913 8.898672 7.832581 5.828958 48 H 8.820069 7.727029 8.762934 8.180582 5.891054 49 H 4.432980 5.132442 5.308190 2.619570 4.341564 50 H 9.318471 8.375957 9.274510 8.751116 6.849891 21 22 23 24 25 21 H 0.000000 22 H 4.281815 0.000000 23 H 2.472505 2.473351 0.000000 24 H 8.790312 7.062212 8.735482 0.000000 25 H 8.429883 6.128141 7.953512 1.749979 0.000000 26 C 8.774985 8.098681 9.165132 2.807553 3.412146 27 C 9.105061 7.685200 9.081978 2.164573 2.216298 28 H 5.387001 3.940943 4.106070 7.568180 6.273728 29 H 7.071730 4.272420 6.136632 3.757048 2.227635 30 H 4.624974 5.111903 5.241882 5.256524 4.941411 31 H 9.379550 8.918293 9.842250 3.827131 4.297522 32 H 9.209031 8.599065 9.718866 2.665536 3.791520 33 H 9.012189 7.514421 8.841741 3.056606 2.478388 34 H 7.068494 6.874191 7.525697 4.012606 3.947191 35 H 7.092279 7.365034 7.957086 3.863794 4.491669 36 H 6.772425 3.755240 5.246442 6.185137 4.614231 37 H 4.078232 4.627449 4.087463 7.203194 6.393856 38 C 6.349711 5.460143 6.717610 4.421356 5.062154 39 C 6.382153 5.236098 6.535063 5.550123 5.981493 40 C 7.650804 6.545785 7.984568 3.728214 4.744369 41 C 7.673171 6.151375 7.649055 6.033593 6.538882 42 H 5.562407 4.631867 5.699890 6.283890 6.517031 43 C 8.758423 7.300800 8.921605 4.410019 5.426216 44 H 7.922891 7.006510 8.375804 3.042106 4.331057 45 C 8.768613 7.127193 8.773419 5.543357 6.292385 46 H 7.945449 6.324478 7.782402 7.025254 7.403386 47 H 9.742467 8.220090 9.907420 4.377751 5.578346 48 H 9.758574 7.943774 9.668615 6.264516 7.013057 49 H 5.023560 6.096641 6.359388 5.654282 6.325974 50 H 10.168903 8.581073 10.095016 2.454038 2.694978 26 27 28 29 30 26 C 0.000000 27 C 1.531264 0.000000 28 H 7.415888 7.030303 0.000000 29 H 4.831164 3.878858 4.274808 0.000000 30 H 4.380915 4.834404 4.279230 4.283099 0.000000 31 H 1.090990 2.183948 7.819486 5.608859 4.844854 32 H 1.094914 2.152115 8.310592 5.467042 5.047925 33 H 2.159310 1.094125 6.354446 3.596583 4.665274 34 H 2.146056 2.838088 5.683859 4.306495 2.465128 35 H 2.189329 3.408757 6.955039 5.240230 3.003915 36 H 6.749190 5.909845 2.474175 2.458939 4.939988 37 H 6.466413 6.607276 2.474577 4.938575 2.464768 38 C 6.000967 6.102365 7.855446 5.337256 5.343149 39 C 7.323337 7.298239 8.238393 5.948999 6.274489 40 C 5.587559 5.647634 8.669888 5.582783 5.992732 41 C 8.137715 7.986170 9.326993 6.694947 7.557307 42 H 7.863321 7.862706 7.859666 6.128375 6.173642 43 C 6.613322 6.506884 9.710083 6.370007 7.323032 44 H 4.661125 4.857952 8.651887 5.480529 5.649346 45 C 7.828231 7.636852 10.010977 6.886527 8.016072 46 H 9.167734 8.965527 9.782960 7.367682 8.338025 47 H 6.633976 6.497095 10.427796 6.837391 7.958388 48 H 8.674230 8.405971 10.922156 7.676771 9.069584 49 H 5.931619 6.614217 7.695864 6.397819 4.245191 50 H 2.186103 1.091071 7.970143 4.612124 5.922980 31 32 33 34 35 31 H 0.000000 32 H 1.759185 0.000000 33 H 2.475526 3.053003 0.000000 34 H 2.413450 3.040608 2.711278 0.000000 35 H 2.670168 2.437018 3.810723 1.762344 0.000000 36 H 7.318322 7.563701 5.291856 5.627618 6.883386 37 H 6.792549 7.291720 6.107670 4.418320 5.398982 38 C 7.038347 5.751124 6.734743 5.977510 5.142888 39 C 8.371684 7.110568 7.867259 7.190647 6.470069 40 C 6.638581 5.137194 6.447161 6.065321 5.116532 41 C 9.211790 7.822507 8.625713 8.267480 7.528629 42 H 8.881236 7.760003 8.322539 7.442632 6.824830 43 C 7.665108 6.078173 7.348756 7.305720 6.398268 44 H 5.684884 4.118194 5.736679 5.356360 4.300176 45 C 8.899361 7.374825 8.394341 8.318472 7.498560 46 H 10.244000 8.885287 9.558628 9.209655 8.529168 47 H 7.645981 5.980670 7.420110 7.626303 6.687177 48 H 9.739383 8.174467 9.184618 9.291226 8.481648 49 H 6.731750 5.780076 7.125780 5.330737 4.187481 50 H 2.588276 2.462932 1.763463 3.849340 4.280645 36 37 38 39 40 36 H 0.000000 37 H 4.281674 0.000000 38 C 7.128077 7.095609 0.000000 39 C 7.484785 7.698828 1.396296 0.000000 40 C 7.684293 7.960698 1.397294 2.396077 0.000000 41 C 8.317625 8.980393 2.424521 1.388856 2.771276 42 H 7.339872 7.322426 2.152302 1.084992 3.384472 43 C 8.497167 9.205124 2.424800 2.772590 1.387058 44 H 7.702910 7.807146 2.151971 3.383660 1.085203 45 C 8.791268 9.664328 2.801632 2.403824 2.402919 46 H 8.788963 9.565653 3.402514 2.145788 3.854076 47 H 9.091937 9.940570 3.403400 3.855442 2.145176 48 H 9.576299 10.688045 3.884410 3.386023 3.384648 49 H 7.805348 6.129549 2.766917 3.601508 3.608131 50 H 6.672195 7.669602 6.759449 7.938723 6.116744 41 42 43 44 45 41 C 0.000000 42 H 2.138896 0.000000 43 C 2.402756 3.857485 0.000000 44 H 3.856423 4.288040 2.138014 0.000000 45 C 1.387415 3.381509 1.388964 3.381654 0.000000 46 H 1.082808 2.458740 3.385061 4.939224 2.145319 47 H 3.384633 4.940335 1.082855 2.459415 2.146392 48 H 2.145709 4.274507 2.146463 4.274273 1.082778 49 H 4.842604 3.627768 4.846576 3.634684 5.359214 50 H 8.483666 8.593602 6.803168 5.295803 7.975276 46 47 48 49 50 46 H 0.000000 47 H 4.280363 0.000000 48 H 2.472793 2.472821 0.000000 49 H 5.629126 5.635462 6.408834 0.000000 50 H 9.466994 6.624510 8.643947 7.465974 0.000000 Symmetry turned off by external request. Stoichiometry C22H25OPSi Framework group C1[X(C22H25OPSi)] Deg. of freedom 144 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2322826 0.1930005 0.1288618 Leave Link 202 at Sun May 1 01:34:35 2016, MaxMem= 1073741824 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. 937 basis functions, 1511 primitive gaussians, 1062 cartesian basis functions 97 alpha electrons 97 beta electrons nuclear repulsion energy 2553.7122197821 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= 50 NActive= 50 NUniq= 50 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= -0.0044328873 Hartrees. Nuclear repulsion after empirical dispersion term = 2553.7077868948 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= 50. 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 : 1,4-Dioxane, Eps= 2.079130 Eps(inf)= 1.922800 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 50 GePol: Total number of spheres = 50 GePol: Number of exposed spheres = 49 ( 98.00%) GePol: Number of points = 3811 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.33D-11 GePol: Maximum weight of points = 0.20664 GePol: Number of points with low weight = 238 GePol: Fraction of low-weight points (<1% of avg) = 6.25% GePol: Cavity surface area = 410.133 Ang**2 GePol: Cavity volume = 526.935 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0095243810 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2553.6982625138 Hartrees. Leave Link 301 at Sun May 1 01:34:35 2016, MaxMem= 1073741824 cpu: 0.6 (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= 72010 NPrTT= 221433 LenC2= 62598 LenP2D= 133626. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 937 RedAO= T EigKep= 5.85D-06 NBF= 937 NBsUse= 937 1.00D-06 EigRej= -1.00D+00 NBFU= 937 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= 1043 1043 1043 1043 1043 MxSgAt= 50 MxSgA2= 50. Leave Link 302 at Sun May 1 01:34:40 2016, MaxMem= 1073741824 cpu: 19.0 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun May 1 01:34:41 2016, MaxMem= 1073741824 cpu: 1.3 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "red1_m1IRC2r_H25C22OSiP_m062xdef2tzvp_373diosmd.chk" B after Tr= 0.021874 0.046087 0.018363 Rot= 1.000000 -0.000023 -0.000031 0.000041 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= -1558.86105886151 Leave Link 401 at Sun May 1 01:35:06 2016, MaxMem= 1073741824 cpu: 100.5 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 3402318 IEndB= 3402318 NGot= 1073741824 MDV= 1071472637 LenX= 1071472637 LenY= 1070343731 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= 43571163. Iteration 1 A*A^-1 deviation from unit magnitude is 8.22D-15 for 2931. Iteration 1 A*A^-1 deviation from orthogonality is 8.23D-15 for 2997 827. Iteration 1 A^-1*A deviation from unit magnitude is 9.10D-15 for 2753. Iteration 1 A^-1*A deviation from orthogonality is 1.64D-14 for 2398 2271. E= -1556.01491243610 DIIS: error= 3.88D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1556.01491243610 IErMin= 1 ErrMin= 3.88D-02 ErrMax= 3.88D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.75D+00 BMatP= 4.75D+00 IDIUse=3 WtCom= 6.12D-01 WtEn= 3.88D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Recover alternate guess density for next cycle. RMSDP=1.05D-02 MaxDP=1.17D+00 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: RMSU= 5.00D-03 CP: 2.44D-01 E= -1558.63957317465 Delta-E= -2.624660738546 Rises=F Damp=F DIIS: error= 2.40D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1558.63957317465 IErMin= 2 ErrMin= 2.40D-02 ErrMax= 2.40D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.52D-01 BMatP= 4.75D+00 IDIUse=3 WtCom= 7.60D-01 WtEn= 2.40D-01 Coeff-Com: 0.138D+00 0.862D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.105D+00 0.895D+00 Gap= 0.304 Goal= None Shift= 0.000 RMSDP=2.09D-03 MaxDP=1.06D-01 DE=-2.62D+00 OVMax= 1.64D-01 Cycle 3 Pass 1 IDiag 1: RMSU= 2.05D-03 CP: 2.38D-01 9.19D-01 E= -1558.86089784602 Delta-E= -0.221324671365 Rises=F Damp=F DIIS: error= 1.45D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1558.86089784602 IErMin= 3 ErrMin= 1.45D-02 ErrMax= 1.45D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.52D-01 BMatP= 9.52D-01 IDIUse=3 WtCom= 8.55D-01 WtEn= 1.45D-01 Coeff-Com: 0.278D-01 0.431D+00 0.541D+00 Coeff-En: 0.000D+00 0.409D+00 0.591D+00 Coeff: 0.237D-01 0.428D+00 0.549D+00 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=1.22D-03 MaxDP=1.08D-01 DE=-2.21D-01 OVMax= 9.31D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 9.72D-04 CP: 2.35D-01 9.19D-01 6.40D-01 E= -1559.42480698772 Delta-E= -0.563909141706 Rises=F Damp=F DIIS: error= 3.99D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1559.42480698772 IErMin= 4 ErrMin= 3.99D-03 ErrMax= 3.99D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.84D-02 BMatP= 6.52D-01 IDIUse=3 WtCom= 9.60D-01 WtEn= 3.99D-02 Coeff-Com: -0.628D-02 0.104D+00 0.212D+00 0.691D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.603D-02 0.997D-01 0.203D+00 0.703D+00 Gap= 0.271 Goal= None Shift= 0.000 RMSDP=2.40D-04 MaxDP=2.29D-02 DE=-5.64D-01 OVMax= 2.91D-02 Cycle 5 Pass 1 IDiag 1: RMSU= 2.12D-04 CP: 2.35D-01 9.19D-01 6.84D-01 9.30D-01 E= -1559.44217287127 Delta-E= -0.017365883549 Rises=F Damp=F DIIS: error= 1.52D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1559.44217287127 IErMin= 5 ErrMin= 1.52D-03 ErrMax= 1.52D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.22D-03 BMatP= 2.84D-02 IDIUse=3 WtCom= 9.85D-01 WtEn= 1.52D-02 Coeff-Com: -0.300D-03 0.986D-02 0.540D-01 0.336D+00 0.600D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.459D-01 0.954D+00 Coeff: -0.296D-03 0.971D-02 0.532D-01 0.332D+00 0.606D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=8.41D-05 MaxDP=6.15D-03 DE=-1.74D-02 OVMax= 1.02D-02 Cycle 6 Pass 1 IDiag 1: RMSU= 6.78D-05 CP: 2.35D-01 9.17D-01 6.80D-01 9.65D-01 8.35D-01 E= -1559.44538318361 Delta-E= -0.003210312338 Rises=F Damp=F DIIS: error= 3.22D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1559.44538318361 IErMin= 6 ErrMin= 3.22D-04 ErrMax= 3.22D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.01D-04 BMatP= 4.22D-03 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.22D-03 Coeff-Com: -0.105D-03-0.265D-02 0.585D-02 0.710D-01 0.244D+00 0.682D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.104D-03-0.264D-02 0.583D-02 0.708D-01 0.243D+00 0.683D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=2.29D-05 MaxDP=1.11D-03 DE=-3.21D-03 OVMax= 2.83D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 1.72D-05 CP: 2.35D-01 9.17D-01 6.80D-01 9.71D-01 8.94D-01 CP: 9.30D-01 E= -1559.44556443231 Delta-E= -0.000181248701 Rises=F Damp=F DIIS: error= 1.06D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1559.44556443231 IErMin= 7 ErrMin= 1.06D-04 ErrMax= 1.06D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-05 BMatP= 2.01D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.06D-03 Coeff-Com: -0.860D-04-0.141D-02 0.981D-04 0.147D-01 0.763D-01 0.286D+00 Coeff-Com: 0.625D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.100D+01 Coeff: -0.859D-04-0.141D-02 0.980D-04 0.147D-01 0.762D-01 0.285D+00 Coeff: 0.625D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=6.05D-06 MaxDP=2.64D-04 DE=-1.81D-04 OVMax= 1.42D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 5.51D-06 CP: 2.35D-01 9.17D-01 6.80D-01 9.72D-01 9.02D-01 CP: 9.57D-01 9.94D-01 E= -1559.44557758291 Delta-E= -0.000013150598 Rises=F Damp=F DIIS: error= 7.61D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1559.44557758291 IErMin= 8 ErrMin= 7.61D-05 ErrMax= 7.61D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.57D-06 BMatP= 1.19D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.251D-06-0.121D-03-0.126D-02-0.850D-02-0.161D-01-0.103D-01 Coeff-Com: 0.312D+00 0.724D+00 Coeff: 0.251D-06-0.121D-03-0.126D-02-0.850D-02-0.161D-01-0.103D-01 Coeff: 0.312D+00 0.724D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=3.87D-06 MaxDP=1.53D-04 DE=-1.32D-05 OVMax= 7.97D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 3.20D-06 CP: 2.35D-01 9.17D-01 6.80D-01 9.72D-01 9.07D-01 CP: 9.74D-01 1.06D+00 8.76D-01 E= -1559.44558173568 Delta-E= -0.000004152771 Rises=F Damp=F DIIS: error= 1.86D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1559.44558173568 IErMin= 9 ErrMin= 1.86D-05 ErrMax= 1.86D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.06D-07 BMatP= 2.57D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.413D-05 0.963D-04-0.447D-03-0.437D-02-0.132D-01-0.305D-01 Coeff-Com: 0.372D-01 0.236D+00 0.775D+00 Coeff: -0.413D-05 0.963D-04-0.447D-03-0.437D-02-0.132D-01-0.305D-01 Coeff: 0.372D-01 0.236D+00 0.775D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=1.27D-06 MaxDP=4.81D-05 DE=-4.15D-06 OVMax= 3.09D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 8.88D-07 CP: 2.35D-01 9.17D-01 6.80D-01 9.72D-01 9.07D-01 CP: 9.77D-01 1.07D+00 1.02D+00 1.07D+00 E= -1559.44558226280 Delta-E= -0.000000527124 Rises=F Damp=F DIIS: error= 8.46D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1559.44558226280 IErMin=10 ErrMin= 8.46D-06 ErrMax= 8.46D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.93D-08 BMatP= 2.06D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.318D-05 0.645D-04 0.112D-03 0.219D-03-0.166D-02-0.100D-01 Coeff-Com: -0.571D-01-0.736D-01 0.308D+00 0.834D+00 Coeff: -0.318D-05 0.645D-04 0.112D-03 0.219D-03-0.166D-02-0.100D-01 Coeff: -0.571D-01-0.736D-01 0.308D+00 0.834D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=6.18D-07 MaxDP=2.52D-05 DE=-5.27D-07 OVMax= 1.97D-04 Cycle 11 Pass 1 IDiag 1: RMSU= 4.20D-07 CP: 2.35D-01 9.17D-01 6.80D-01 9.72D-01 9.07D-01 CP: 9.77D-01 1.08D+00 1.05D+00 1.19D+00 1.14D+00 E= -1559.44558239660 Delta-E= -0.000000133796 Rises=F Damp=F DIIS: error= 2.83D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1559.44558239660 IErMin=11 ErrMin= 2.83D-06 ErrMax= 2.83D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.52D-09 BMatP= 4.93D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.112D-05 0.152D-04 0.110D-03 0.706D-03 0.114D-02-0.482D-03 Coeff-Com: -0.295D-01-0.634D-01 0.242D-01 0.353D+00 0.715D+00 Coeff: -0.112D-05 0.152D-04 0.110D-03 0.706D-03 0.114D-02-0.482D-03 Coeff: -0.295D-01-0.634D-01 0.242D-01 0.353D+00 0.715D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=2.07D-07 MaxDP=8.45D-06 DE=-1.34D-07 OVMax= 6.13D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 1.48D-07 CP: 2.35D-01 9.17D-01 6.80D-01 9.72D-01 9.07D-01 CP: 9.76D-01 1.08D+00 1.05D+00 1.22D+00 1.25D+00 CP: 1.14D+00 E= -1559.44558241076 Delta-E= -0.000000014162 Rises=F Damp=F DIIS: error= 1.19D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1559.44558241076 IErMin=12 ErrMin= 1.19D-06 ErrMax= 1.19D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-09 BMatP= 7.52D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.833D-06-0.559D-06 0.314D-04 0.260D-03 0.655D-03 0.780D-03 Coeff-Com: -0.537D-02-0.164D-01-0.287D-01 0.427D-01 0.304D+00 0.702D+00 Coeff: -0.833D-06-0.559D-06 0.314D-04 0.260D-03 0.655D-03 0.780D-03 Coeff: -0.537D-02-0.164D-01-0.287D-01 0.427D-01 0.304D+00 0.702D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=6.87D-08 MaxDP=2.94D-06 DE=-1.42D-08 OVMax= 1.72D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 4.41D-08 CP: 2.35D-01 9.17D-01 6.80D-01 9.72D-01 9.07D-01 CP: 9.76D-01 1.08D+00 1.05D+00 1.22D+00 1.27D+00 CP: 1.25D+00 9.88D-01 E= -1559.44558241222 Delta-E= -0.000000001457 Rises=F Damp=F DIIS: error= 2.94D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1559.44558241222 IErMin=13 ErrMin= 2.94D-07 ErrMax= 2.94D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-10 BMatP= 1.01D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.481D-07-0.228D-05-0.378D-05-0.307D-05 0.837D-04 0.347D-03 Coeff-Com: 0.240D-02 0.350D-02-0.156D-01-0.368D-01 0.131D-01 0.283D+00 Coeff-Com: 0.750D+00 Coeff: -0.481D-07-0.228D-05-0.378D-05-0.307D-05 0.837D-04 0.347D-03 Coeff: 0.240D-02 0.350D-02-0.156D-01-0.368D-01 0.131D-01 0.283D+00 Coeff: 0.750D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=2.67D-08 MaxDP=1.10D-06 DE=-1.46D-09 OVMax= 4.38D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 1.51D-08 CP: 2.35D-01 9.17D-01 6.80D-01 9.72D-01 9.07D-01 CP: 9.76D-01 1.08D+00 1.05D+00 1.21D+00 1.28D+00 CP: 1.28D+00 1.06D+00 1.05D+00 E= -1559.44558241240 Delta-E= -0.000000000183 Rises=F Damp=F DIIS: error= 5.36D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1559.44558241240 IErMin=14 ErrMin= 5.36D-08 ErrMax= 5.36D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.94D-12 BMatP= 1.14D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.104D-07-0.601D-06-0.279D-05-0.152D-04-0.125D-04 0.787D-04 Coeff-Com: 0.112D-02 0.209D-02-0.325D-02-0.146D-01-0.161D-01 0.518D-01 Coeff-Com: 0.259D+00 0.720D+00 Coeff: 0.104D-07-0.601D-06-0.279D-05-0.152D-04-0.125D-04 0.787D-04 Coeff: 0.112D-02 0.209D-02-0.325D-02-0.146D-01-0.161D-01 0.518D-01 Coeff: 0.259D+00 0.720D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=5.14D-09 MaxDP=2.45D-07 DE=-1.83D-10 OVMax= 9.44D-07 Error on total polarization charges = 0.01174 SCF Done: E(RM062X) = -1559.44558241 A.U. after 14 cycles NFock= 14 Conv=0.51D-08 -V/T= 2.0037 KE= 1.553642220107D+03 PE=-8.765499331597D+03 EE= 3.098713266564D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.98 (included in total energy above) Leave Link 502 at Sun May 1 03:47:54 2016, MaxMem= 1073741824 cpu: 31828.6 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sun May 1 03:47:54 2016, MaxMem= 1073741824 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: 1 937 NBasis= 937 NAE= 97 NBE= 97 NFC= 0 NFV= 0 NROrb= 937 NOA= 97 NOB= 97 NVA= 840 NVB= 840 **** Warning!!: The largest alpha MO coefficient is 0.44151313D+02 Leave Link 801 at Sun May 1 03:47:54 2016, MaxMem= 1073741824 cpu: 0.2 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Sun May 1 03:47:55 2016, MaxMem= 1073741824 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 Sun May 1 03:47:55 2016, MaxMem= 1073741824 cpu: 1.3 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Sun May 1 03:47:56 2016, MaxMem= 1073741824 cpu: 0.1 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Sun May 1 03:47:56 2016, MaxMem= 1073741824 cpu: 0.1 (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= 72010 NPrTT= 221433 LenC2= 62598 LenP2D= 133626. 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 = 262 Leave Link 701 at Sun May 1 03:48:55 2016, MaxMem= 1073741824 cpu: 235.8 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun May 1 03:48:55 2016, MaxMem= 1073741824 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 Sun May 1 04:09:17 2016, MaxMem= 1073741824 cpu: 4882.1 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 4.28390105D-01-1.20272200D-01 6.62488402D-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 -0.000030856 0.000044271 -0.000008433 2 6 -0.000001627 0.000005117 -0.000005088 3 6 -0.000006864 0.000015252 -0.000007385 4 6 -0.000020758 0.000004405 -0.000004218 5 6 -0.000003595 0.000010739 -0.000009298 6 6 -0.000018838 0.000003798 -0.000004992 7 6 -0.000014874 0.000009371 -0.000011344 8 8 0.000021437 -0.000004886 0.000012560 9 14 0.000022431 -0.000026694 -0.000014468 10 1 -0.000002185 0.000015176 -0.000018868 11 6 0.000031296 0.000079350 -0.000082892 12 6 0.000006940 0.000017455 0.000015631 13 6 0.000000125 -0.000014956 0.000003396 14 6 0.000001318 -0.000020535 0.000006599 15 6 -0.000001611 -0.000006428 -0.000000552 16 6 -0.000000101 -0.000015218 0.000013795 17 6 0.000000573 -0.000004848 0.000006518 18 6 -0.000002110 -0.000007497 0.000011045 19 1 -0.000001770 -0.000002843 0.000003119 20 1 0.000000779 -0.000001902 -0.000001637 21 1 -0.000003074 -0.000002332 0.000002682 22 1 -0.000000779 0.000000403 -0.000001253 23 1 -0.000002004 -0.000000491 0.000001210 24 1 0.000053748 -0.000003614 0.000006917 25 1 -0.000005861 0.000008816 -0.000007962 26 6 -0.000003334 -0.000028124 -0.000037207 27 6 0.000056925 -0.000011914 0.000027243 28 1 -0.000002241 -0.000000978 -0.000002411 29 1 0.000006034 -0.000001894 -0.000007104 30 1 -0.000001708 -0.000000767 0.000009071 31 1 -0.000025123 -0.000033575 -0.000000231 32 1 0.000137703 -0.000049921 0.000043217 33 1 -0.000080946 0.000004572 -0.000040817 34 1 -0.000224204 0.000038893 -0.000004231 35 1 0.000061783 0.000063756 0.000169140 36 1 0.000000563 0.000000899 -0.000004500 37 1 -0.000004445 -0.000000802 0.000000089 38 6 0.000006336 -0.000005034 -0.000005996 39 6 0.000002928 -0.000001225 0.000000579 40 6 0.000000760 -0.000004587 -0.000007525 41 6 0.000003444 0.000001575 -0.000002332 42 1 -0.000001815 0.000001961 0.000001222 43 6 0.000005266 -0.000001203 -0.000009904 44 1 -0.000002481 -0.000003932 -0.000003400 45 6 0.000006600 0.000005196 -0.000005574 46 1 0.000000185 0.000002648 0.000002856 47 1 0.000002019 0.000001376 0.000000334 48 1 0.000001470 0.000003246 0.000001154 49 1 -0.000002748 -0.000002565 0.000000664 50 1 0.000035286 -0.000079511 -0.000029420 ------------------------------------------------------------------- Cartesian Forces: Max 0.000224204 RMS 0.000033066 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Sun May 1 04:09:17 2016, MaxMem= 1073741824 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 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 0.376628 1.688890 -0.118659 2 6 1.855708 0.760772 0.413286 3 6 2.156537 0.598129 1.761527 4 6 2.628924 0.102760 -0.538124 5 6 3.232911 -0.185255 2.152604 6 6 3.689160 -0.703000 -0.148437 7 6 3.998188 -0.840581 1.197729 8 8 -0.404896 0.873491 -1.357273 9 14 -1.215934 -0.568710 -1.330273 10 1 -0.495602 0.964604 0.789944 11 6 1.155361 2.837885 -1.440909 12 6 0.139671 3.177006 0.990833 13 6 -0.110487 -1.946975 -0.732041 14 6 0.525927 -2.780845 -1.653385 15 6 0.187845 -2.113092 0.624384 16 6 1.437068 -3.744670 -1.239738 17 6 1.099764 -3.069482 1.043066 18 6 1.727006 -3.885512 0.109107 19 1 0.311509 -2.675819 -2.711743 20 1 -0.289136 -1.476156 1.362801 21 1 1.920643 -4.382620 -1.968991 22 1 1.327913 -3.175675 2.096214 23 1 2.441594 -4.631088 0.435205 24 1 -0.929296 3.412881 0.925415 25 1 0.321850 2.868855 2.021359 26 6 0.885048 4.280682 -1.033521 27 6 0.982015 4.332645 0.493786 28 1 4.828288 -1.465051 1.502776 29 1 1.539665 1.070678 2.517183 30 1 2.387081 0.203192 -1.590650 31 1 1.577617 4.979186 -1.505432 32 1 -0.125763 4.573783 -1.335498 33 1 2.023325 4.193245 0.799318 34 1 2.233675 2.657992 -1.425492 35 1 0.792066 2.603581 -2.437746 36 1 3.466063 -0.294315 3.204323 37 1 4.270686 -1.226871 -0.896366 38 6 -2.752885 -0.431410 -0.276391 39 6 -3.324251 -1.557193 0.320095 40 6 -3.385699 0.801441 -0.097347 41 6 -4.488675 -1.456826 1.070405 42 1 -2.850631 -2.526668 0.206040 43 6 -4.548677 0.908279 0.650982 44 1 -2.961345 1.693272 -0.547044 45 6 -5.101811 -0.223358 1.236356 46 1 -4.915383 -2.340569 1.527997 47 1 -5.024481 1.872454 0.779639 48 1 -6.008760 -0.142241 1.822252 49 1 -1.562719 -0.845890 -2.739629 50 1 0.647637 5.292854 0.889546 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.37152 NET REACTION COORDINATE UP TO THIS POINT = 0.37152 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. Point Number 2 in REVERSE 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 May 1 04:09:19 2016, MaxMem= 1073741824 cpu: 6.9 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.370649 1.694270 -0.118920 2 6 0 1.849329 0.764874 0.411584 3 6 0 2.154558 0.604566 1.759186 4 6 0 2.618908 0.103668 -0.540746 5 6 0 3.230591 -0.180316 2.148476 6 6 0 3.679919 -0.701874 -0.152877 7 6 0 3.992572 -0.837903 1.192631 8 8 0 -0.399763 0.865890 -1.359311 9 14 0 -1.213571 -0.573826 -1.332247 10 1 0 -0.508476 0.976522 0.785927 11 6 0 1.138959 2.845043 -1.444804 12 6 0 0.149803 3.181207 0.997814 13 6 0 -0.110573 -1.952912 -0.731609 14 6 0 0.525301 -2.789276 -1.650979 15 6 0 0.188338 -2.115187 0.625125 16 6 0 1.436407 -3.752154 -1.235070 17 6 0 1.100085 -3.070733 1.046104 18 6 0 1.726711 -3.889475 0.114067 19 1 0 0.310481 -2.686938 -2.709524 20 1 0 -0.288105 -1.475936 1.361986 21 1 0 1.919547 -4.392246 -1.962746 22 1 0 1.328631 -3.174169 2.099446 23 1 0 2.441118 -4.634457 0.441913 24 1 0 -0.916636 3.429404 0.933988 25 1 0 0.329404 2.868654 2.027440 26 6 0 0.894686 4.288736 -1.023933 27 6 0 1.003469 4.329239 0.503085 28 1 0 4.822771 -1.462913 1.496304 29 1 0 1.541739 1.079987 2.516207 30 1 0 2.373185 0.201214 -1.592636 31 1 0 1.594494 4.979682 -1.496328 32 1 0 -0.113793 4.599495 -1.316233 33 1 0 2.045114 4.174436 0.800597 34 1 0 2.214841 2.649130 -1.449864 35 1 0 0.754898 2.621203 -2.436371 36 1 0 3.466242 -0.288162 3.199761 37 1 0 4.258778 -1.227381 -0.901733 38 6 0 -2.750844 -0.433577 -0.278499 39 6 0 -3.322441 -1.557871 0.320583 40 6 0 -3.383548 0.799732 -0.101956 41 6 0 -4.486676 -1.455654 1.071011 42 1 0 -2.849083 -2.527709 0.208569 43 6 0 -4.546211 0.908519 0.646568 44 1 0 -2.959213 1.690567 -0.553692 45 6 0 -5.099426 -0.221705 1.234632 46 1 0 -4.913425 -2.338316 1.530654 47 1 0 -5.021645 1.873131 0.773368 48 1 0 -6.006056 -0.139041 1.820811 49 1 0 -1.561036 -0.852732 -2.741174 50 1 0 0.684265 5.291408 0.906934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.825296 0.000000 3 C 2.810173 1.391005 0.000000 4 C 2.786148 1.391538 2.399209 0.000000 5 C 4.102978 2.412066 1.387600 2.772493 0.000000 6 C 4.085821 2.412681 2.772994 1.387475 2.402113 7 C 4.609815 2.787906 2.404163 2.403769 1.388048 8 O 1.678784 2.864382 4.039538 3.219224 5.155442 9 Si 3.020956 3.770202 4.721214 3.971570 5.658698 10 H 1.451472 2.396700 2.859605 3.507487 4.144326 11 C 1.916389 2.877135 4.039397 3.243872 5.141924 12 C 1.872658 3.011764 3.352284 4.234961 4.702671 13 C 3.729464 3.540405 4.227952 3.422867 4.753985 14 C 4.740603 4.317314 5.079554 3.739644 5.344262 15 C 3.885718 3.331552 3.542481 3.491453 3.914030 16 C 5.660846 4.825507 5.335009 4.092403 5.236938 17 C 4.959296 3.959276 3.889502 3.860277 3.756168 18 C 5.750774 4.665460 4.804777 4.143669 4.489804 19 H 5.090170 4.901466 5.848417 4.221364 6.197609 20 H 3.560512 3.239308 3.233089 3.816577 3.831243 21 H 6.545568 5.677875 6.235074 4.767015 6.030037 22 H 5.435125 4.316951 3.882882 4.402232 3.547255 23 H 6.682377 5.431750 5.409685 4.842216 4.834770 24 H 2.403416 3.875976 4.253574 5.073010 5.630680 25 H 2.446986 3.057295 2.920486 4.413904 4.210433 26 C 2.797305 3.922965 4.786035 4.552055 5.957605 27 C 2.780362 3.664499 4.095849 4.642701 5.291830 28 H 5.691937 3.870531 3.385696 3.385375 2.146024 29 H 2.948337 2.150196 1.083814 3.385033 2.139114 30 H 2.900208 2.146866 3.383075 1.084604 3.857023 31 H 3.766826 4.633538 5.482124 5.073270 6.525871 32 H 3.179398 4.641500 5.528388 5.318035 6.784962 33 H 3.130585 3.437263 3.697951 4.324302 4.710202 34 H 2.466620 2.673763 3.805506 2.732973 4.688876 35 H 2.525358 3.571356 4.860923 3.661408 5.915944 36 H 4.952412 3.390755 2.143067 3.855243 1.082756 37 H 4.926093 3.391066 3.855420 2.142704 3.384862 38 C 3.781126 4.803549 5.412289 5.402928 6.460024 39 C 4.940496 5.670152 6.061620 6.229143 6.941260 40 C 3.859336 5.258130 5.845730 6.058590 7.054911 41 C 5.910293 6.746150 6.987423 7.451078 7.895798 42 H 5.319683 5.740853 6.103441 6.114290 6.799701 43 C 5.037746 6.401467 6.799310 7.307286 7.994995 44 H 3.358127 4.991066 5.716595 5.799469 7.008251 45 C 5.951872 7.066536 7.319711 7.926570 8.380096 46 H 6.848670 7.524424 7.659581 8.184744 8.447702 47 H 5.468546 6.969175 7.353841 7.952103 8.614346 48 H 6.912739 8.031815 8.194656 8.945718 9.242550 49 H 4.134591 4.918040 6.015197 4.819597 6.878991 50 H 3.753683 4.700240 4.985437 5.722872 6.161572 6 7 8 9 10 6 C 0.000000 7 C 1.388037 0.000000 8 O 4.534002 5.357977 0.000000 9 Si 5.035232 5.792122 1.654025 0.000000 10 H 4.608798 4.870009 2.150837 2.717976 0.000000 11 C 4.550404 5.353808 2.508390 4.151594 3.343886 12 C 5.372535 5.563998 3.349441 4.624743 2.310599 13 C 4.033344 4.667092 2.902289 1.865275 3.323074 14 C 4.068559 4.890393 3.781674 2.834341 4.603090 15 C 3.846281 4.052865 3.629141 2.858749 3.173337 16 C 3.938108 4.573901 4.971246 4.139276 5.497943 17 C 3.701972 3.656977 4.851037 4.152602 4.362962 18 C 3.747944 3.950889 5.413523 4.661611 5.396794 19 H 4.672262 5.674816 3.866537 2.947010 5.129308 20 H 4.317314 4.331277 3.591945 2.988174 2.528825 21 H 4.471396 5.185286 5.778523 4.979387 6.501859 22 H 4.088247 3.657463 5.592175 5.000110 4.725307 23 H 4.165766 4.169461 6.447389 5.743964 6.348349 24 H 6.275114 6.509772 3.478215 4.609755 2.491014 25 H 5.359888 5.277714 4.001603 5.051627 2.413206 26 C 5.781215 6.386899 3.674772 5.308890 4.026813 27 C 5.736355 6.009124 4.175208 5.685398 3.688725 28 H 2.145947 1.082628 6.391613 6.725222 5.905732 29 H 3.856274 3.381824 4.339919 5.013724 2.684764 30 H 2.143835 3.385246 2.861027 3.678765 3.816102 31 H 6.199511 6.842922 4.573742 6.225239 5.065221 32 H 6.621946 7.260987 3.744789 5.288953 4.207231 33 H 5.230688 5.391644 4.646407 6.141176 4.092395 34 H 3.880445 4.722553 3.166117 4.706940 3.900363 35 H 4.981258 5.968049 2.361022 3.911799 3.832009 36 H 3.384818 2.146580 6.087936 6.520840 4.819171 37 H 1.082599 2.146839 5.127686 5.528028 5.516530 38 C 6.437583 6.913853 2.895574 1.869027 2.854749 39 C 7.070357 7.401908 4.151952 2.854387 3.815506 40 C 7.221494 7.665830 3.238563 2.847644 3.014237 41 C 8.292126 8.502591 5.291397 4.155296 4.671490 42 H 6.789123 7.115622 4.469220 2.977696 4.253400 43 C 8.420314 8.732639 4.606343 4.149643 4.040711 44 H 7.068416 7.600666 2.807116 2.963256 2.882802 45 C 8.901272 9.112952 5.477064 4.670409 4.765910 46 H 8.908299 9.037825 6.244356 4.999855 5.562944 47 H 9.121721 9.422399 5.188896 4.992257 4.601386 48 H 9.901028 10.042688 6.523311 5.753149 5.704284 49 H 5.847191 6.805704 2.492341 1.477699 4.110291 50 H 6.783552 6.971010 5.088830 6.558711 4.478339 11 12 13 14 15 11 C 0.000000 12 C 2.656656 0.000000 13 C 5.009027 5.423825 0.000000 14 C 5.671388 6.542460 1.396095 0.000000 15 C 5.458220 5.309630 1.398717 2.397622 0.000000 16 C 6.607229 7.396798 2.425674 1.389327 2.774467 17 C 6.418921 6.323933 2.423939 2.771975 1.386209 18 C 6.937526 7.298095 2.800189 2.401918 2.403304 19 H 5.734867 6.943003 2.151331 1.084960 3.385513 20 H 5.346536 4.691841 2.154568 3.385919 1.085635 21 H 7.297666 8.321905 3.404033 2.147238 3.857351 22 H 6.987746 6.556984 3.402595 3.854759 2.143673 23 H 7.822930 8.163563 3.883164 3.384559 3.384569 24 H 3.197749 1.096799 5.691509 6.887178 5.662054 25 H 3.565448 1.090907 5.572560 6.751394 5.179291 26 C 1.523500 2.422588 6.328836 7.115328 6.650454 27 C 2.452646 1.513763 6.498537 7.452644 6.496919 28 H 6.385849 6.607040 5.435217 5.489342 4.760503 29 H 4.355142 2.942470 4.740983 5.776658 3.951837 30 H 2.921472 4.531470 3.398629 3.515837 3.880429 31 H 2.183312 3.397409 7.180036 7.843711 7.537573 32 H 2.159635 2.726873 6.578437 7.423910 6.996221 33 H 2.762287 2.148860 6.673757 7.537463 6.560317 34 H 1.093586 3.246323 5.205980 5.698355 5.577724 35 H 1.086652 3.531766 4.957598 5.472005 5.668080 36 H 6.066729 5.280518 5.569620 6.199547 4.550981 37 H 5.158763 6.318830 4.432445 4.115791 4.437114 38 C 5.219213 4.807222 3.079727 4.262176 3.504730 39 C 6.512015 5.913881 3.402831 4.495390 3.567760 40 C 5.141946 4.400623 4.322716 5.528070 4.667308 41 C 7.514858 6.557650 4.758884 5.857277 4.742315 42 H 6.892357 6.496765 2.951908 3.861710 3.093480 43 C 6.359648 5.228865 5.455460 6.683760 5.617758 44 H 4.349932 3.780894 4.628319 5.780560 5.077445 45 C 7.449951 6.260215 5.634876 6.823249 5.649532 46 H 8.505993 7.509017 5.322946 6.317112 5.186305 47 H 6.619512 5.339037 6.404856 7.640949 6.562970 48 H 8.403586 7.042441 6.675455 7.857207 6.611001 49 H 4.758580 5.760180 2.711565 3.048201 3.998258 50 H 3.423759 2.178728 7.469723 8.477361 7.428527 16 17 18 19 20 16 C 0.000000 17 C 2.404413 0.000000 18 C 1.386832 1.389852 0.000000 19 H 2.139255 3.856878 3.380010 0.000000 20 H 3.860027 2.137810 3.382595 4.289757 0.000000 21 H 1.082892 3.386900 2.145488 2.460660 4.942917 22 H 3.385953 1.082803 2.147524 4.939657 2.457982 23 H 2.144801 2.146776 1.082986 4.273640 4.274511 24 H 7.862341 6.806726 7.824676 7.224308 4.963930 25 H 7.463547 6.069043 7.161408 7.300944 4.438424 26 C 8.061883 7.647812 8.298822 7.200176 6.350043 27 C 8.277532 7.420498 8.259642 7.747762 6.008821 28 H 4.916146 4.079971 4.169457 6.288719 5.112657 29 H 6.118232 4.425465 5.522684 6.558504 3.348626 30 H 4.078545 4.391966 4.479342 3.720700 4.315679 31 H 8.737174 8.456807 9.015143 7.867502 7.306787 32 H 8.494690 8.117052 8.803172 7.430570 6.641845 33 H 8.206418 7.310666 8.099344 7.899895 6.138874 34 H 6.452018 6.339508 6.740735 5.804045 5.584568 35 H 6.521293 6.681685 7.059609 5.333711 5.683478 36 H 5.982240 4.240240 5.051428 7.115658 4.345497 37 H 3.801496 4.143592 3.811819 4.581208 5.085307 38 C 5.427804 4.851682 5.669730 4.512120 3.137321 39 C 5.466404 4.730102 5.565335 4.863585 3.209116 40 C 6.725740 6.033366 6.939025 5.709827 4.111394 41 C 6.758316 5.815582 6.741320 6.230667 4.208690 42 H 4.684953 4.073361 4.775063 4.303889 2.999201 43 C 7.813716 6.919157 7.915418 6.912172 4.932435 44 H 7.029151 6.458113 7.317148 5.873760 4.564141 45 C 7.828194 6.825426 7.829709 7.134482 4.973743 46 H 7.068843 6.077296 6.964497 6.737199 4.708050 47 H 8.796823 7.873484 8.898461 7.833028 5.828303 48 H 8.819482 7.726075 8.762101 8.180119 5.890058 49 H 4.433922 5.132696 5.308812 2.620665 4.341043 50 H 9.324158 8.373630 9.273832 8.767695 6.851973 21 22 23 24 25 21 H 0.000000 22 H 4.281857 0.000000 23 H 2.472466 2.473355 0.000000 24 H 8.809836 7.071541 8.748857 0.000000 25 H 8.436279 6.125304 7.954238 1.750056 0.000000 26 C 8.791539 8.101775 9.174068 2.802283 3.412778 27 C 9.109546 7.678231 9.078459 2.163835 2.216152 28 H 5.382818 3.937156 4.103986 7.562523 6.263778 29 H 7.081602 4.279830 6.145441 3.750572 2.215396 30 H 4.630620 5.110359 5.246686 5.256231 4.939355 31 H 9.389156 8.915468 9.844045 3.823031 4.298120 32 H 9.241421 8.612625 9.740868 2.660294 3.791093 33 H 9.002215 7.496823 8.825082 3.056931 2.480700 34 H 7.066203 6.877047 7.528655 4.012197 3.961655 35 H 7.125250 7.381676 7.985765 3.847926 4.490868 36 H 6.774012 3.756209 5.248512 6.177674 4.602127 37 H 4.076042 4.624156 4.088696 7.200030 6.387295 38 C 6.349827 5.459632 6.717354 4.444892 5.070504 39 C 6.381670 5.235383 6.534425 5.571094 5.986941 40 C 7.651274 6.545432 7.984543 3.751534 4.754027 41 C 7.672480 6.150509 7.648194 6.052087 6.542860 42 H 5.561559 4.631050 5.699041 6.304585 6.521641 43 C 8.758576 7.300203 8.921280 4.428464 5.433283 44 H 7.923910 7.006454 8.376200 3.067388 4.343401 45 C 8.768274 7.126349 8.772718 5.560280 6.296908 46 H 7.944305 6.323404 7.781191 7.042509 7.405848 47 H 9.742762 8.219472 9.907138 4.393050 5.585471 48 H 9.758086 7.942750 9.667723 6.278731 7.016195 49 H 5.024795 6.096790 6.360088 5.679680 6.337362 50 H 10.175173 8.573406 10.090866 2.455743 2.692806 26 27 28 29 30 26 C 0.000000 27 C 1.531424 0.000000 28 H 7.406950 7.008750 0.000000 29 H 4.821549 3.860056 4.274542 0.000000 30 H 4.383745 4.827915 4.279175 4.283238 0.000000 31 H 1.091006 2.184042 7.802861 5.595609 4.842457 32 H 1.095007 2.152029 8.308599 5.460341 5.060270 33 H 2.159966 1.094304 6.322902 3.573838 4.649912 34 H 2.147681 2.846788 5.691230 4.317984 2.457183 35 H 2.189792 3.408751 6.978074 5.246189 3.031021 36 H 6.737988 5.887080 2.474262 2.458209 4.939770 37 H 6.462167 6.591402 2.474701 4.938477 2.464487 38 C 6.012137 6.114748 7.846598 5.341116 5.327812 39 C 7.333123 7.307864 8.230177 5.953092 6.260586 40 C 5.597006 5.662986 8.661274 5.584959 5.976648 41 C 8.145297 7.995575 9.319159 6.697750 7.543070 42 H 7.873931 7.870618 7.851713 6.133513 6.161448 43 C 6.619653 6.520802 9.701730 6.370878 7.307007 44 H 4.671632 4.876701 8.643274 5.482304 5.633120 45 C 7.834192 7.647978 10.002952 6.887808 8.000763 46 H 9.174851 8.973395 9.775532 7.370567 8.324593 47 H 6.638404 6.512105 10.419422 6.837000 7.942089 48 H 8.678596 8.416375 10.914277 7.677162 9.054230 49 H 5.950982 6.629836 7.686451 6.403332 4.231789 50 H 2.185835 1.091217 7.943264 4.589237 5.916956 31 32 33 34 35 31 H 0.000000 32 H 1.759324 0.000000 33 H 2.475346 3.053280 0.000000 34 H 2.412149 3.040447 2.723956 0.000000 35 H 2.674141 2.433717 3.815121 1.762218 0.000000 36 H 7.301156 7.556457 5.262165 5.640274 6.897954 37 H 6.780825 7.296827 6.080943 4.416499 5.426223 38 C 7.047584 5.776049 6.737910 5.960973 5.126238 39 C 8.379559 7.133565 7.867681 7.175990 6.456791 40 C 6.648094 5.157903 6.455509 6.048064 5.088613 41 C 9.218753 7.841293 8.627590 8.253144 7.509766 42 H 8.888924 7.784849 8.320000 7.429225 6.818774 43 C 7.672980 6.092801 7.357683 7.289484 6.367068 44 H 5.695883 4.140018 5.748651 5.337865 4.266754 45 C 8.906241 7.389683 8.399933 8.303415 7.472048 46 H 10.250304 8.903621 9.558775 9.196210 8.512579 47 H 7.653461 5.990535 7.432081 7.609971 6.650600 48 H 9.745415 8.186180 9.190662 9.276549 8.452991 49 H 6.747153 5.818226 7.128876 5.309215 4.186249 50 H 2.588697 2.461323 1.763758 3.857304 4.279331 36 37 38 39 40 36 H 0.000000 37 H 4.281646 0.000000 38 C 7.125419 7.081903 0.000000 39 C 7.482516 7.686232 1.396302 0.000000 40 C 7.681437 7.946948 1.397330 2.395948 0.000000 41 C 8.315258 8.968099 2.424651 1.388897 2.771193 42 H 7.337993 7.310630 2.152272 1.084988 3.384367 43 C 8.494130 9.191689 2.424936 2.772537 1.387050 44 H 7.700016 7.793263 2.152007 3.383584 1.085224 45 C 8.788448 9.651498 2.801837 2.403852 2.402923 46 H 8.786801 9.554057 3.402621 2.145833 3.853996 47 H 9.088608 9.927003 3.403507 3.855397 2.145166 48 H 9.573306 10.675372 3.884619 3.386083 3.384654 49 H 7.803010 6.115075 2.766967 3.601961 3.608000 50 H 6.642896 7.651342 6.780905 7.956767 6.143298 41 42 43 44 45 41 C 0.000000 42 H 2.138882 0.000000 43 C 2.402709 3.857428 0.000000 44 H 3.856359 4.288009 2.137939 0.000000 45 C 1.387395 3.381494 1.388982 3.381626 0.000000 46 H 1.082811 2.458717 3.385025 4.939164 2.145290 47 H 3.384611 4.940285 1.082863 2.459277 2.146427 48 H 2.145737 4.274522 2.146480 4.274223 1.082782 49 H 4.843102 3.628442 4.846656 3.634329 5.359612 50 H 8.502259 8.608766 6.829011 5.326764 7.997055 46 47 48 49 50 46 H 0.000000 47 H 4.280360 0.000000 48 H 2.472821 2.472861 0.000000 49 H 5.629742 5.635437 6.409311 0.000000 50 H 9.483452 6.652809 8.665181 7.490029 0.000000 Symmetry turned off by external request. Stoichiometry C22H25OPSi Framework group C1[X(C22H25OPSi)] Deg. of freedom 144 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318538 0.1933177 0.1288551 Leave Link 202 at Sun May 1 04:09:20 2016, MaxMem= 1073741824 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. 937 basis functions, 1511 primitive gaussians, 1062 cartesian basis functions 97 alpha electrons 97 beta electrons nuclear repulsion energy 2553.5977263235 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= 50 NActive= 50 NUniq= 50 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= -0.0044331230 Hartrees. Nuclear repulsion after empirical dispersion term = 2553.5932932005 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= 50. 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 : 1,4-Dioxane, Eps= 2.079130 Eps(inf)= 1.922800 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 50 GePol: Total number of spheres = 50 GePol: Number of exposed spheres = 49 ( 98.00%) GePol: Number of points = 3815 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.70D-11 GePol: Maximum weight of points = 0.20664 GePol: Number of points with low weight = 239 GePol: Fraction of low-weight points (<1% of avg) = 6.26% GePol: Cavity surface area = 410.170 Ang**2 GePol: Cavity volume = 527.005 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0095119580 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2553.5837812424 Hartrees. Leave Link 301 at Sun May 1 04:09:20 2016, MaxMem= 1073741824 cpu: 0.6 (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= 72010 NPrTT= 221433 LenC2= 62595 LenP2D= 133631. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 937 RedAO= T EigKep= 5.85D-06 NBF= 937 NBsUse= 937 1.00D-06 EigRej= -1.00D+00 NBFU= 937 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= 1043 1043 1043 1043 1043 MxSgAt= 50 MxSgA2= 50. Leave Link 302 at Sun May 1 04:09:24 2016, MaxMem= 1073741824 cpu: 18.9 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun May 1 04:09:25 2016, MaxMem= 1073741824 cpu: 1.2 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "red1_m1IRC2r_H25C22OSiP_m062xdef2tzvp_373diosmd.chk" B after Tr= 0.000117 0.000129 0.000117 Rot= 1.000000 0.000061 -0.000067 0.000148 Ang= 0.02 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= -1558.86113120942 Leave Link 401 at Sun May 1 04:09:50 2016, MaxMem= 1073741824 cpu: 100.1 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 3402318 IEndB= 3402318 NGot= 1073741824 MDV= 1071472637 LenX= 1071472637 LenY= 1070343731 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= 43662675. Iteration 1 A*A^-1 deviation from unit magnitude is 1.13D-14 for 3494. Iteration 1 A*A^-1 deviation from orthogonality is 6.71D-15 for 2604 2354. Iteration 1 A^-1*A deviation from unit magnitude is 9.55D-15 for 2109. Iteration 1 A^-1*A deviation from orthogonality is 1.44D-14 for 3110 3096. E= -1559.44518439481 DIIS: error= 5.13D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1559.44518439481 IErMin= 1 ErrMin= 5.13D-04 ErrMax= 5.13D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.79D-04 BMatP= 2.79D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.13D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.673 Goal= None Shift= 0.000 RMSDP=3.55D-05 MaxDP=1.96D-03 OVMax= 5.15D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 3.55D-05 CP: 1.00D+00 E= -1559.44558425898 Delta-E= -0.000399864172 Rises=F Damp=F DIIS: error= 7.68D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1559.44558425898 IErMin= 2 ErrMin= 7.68D-05 ErrMax= 7.68D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.79D-06 BMatP= 2.79D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.126D+00 0.113D+01 Coeff: -0.126D+00 0.113D+01 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=7.47D-06 MaxDP=3.97D-04 DE=-4.00D-04 OVMax= 1.84D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 6.20D-06 CP: 1.00D+00 1.12D+00 E= -1559.44560367550 Delta-E= -0.000019416524 Rises=F Damp=F DIIS: error= 1.81D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1559.44560367550 IErMin= 3 ErrMin= 1.81D-05 ErrMax= 1.81D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.88D-07 BMatP= 7.79D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.374D-01 0.225D+00 0.813D+00 Coeff: -0.374D-01 0.225D+00 0.813D+00 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=2.11D-06 MaxDP=1.36D-04 DE=-1.94D-05 OVMax= 4.53D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.87D-06 CP: 1.00D+00 1.13D+00 1.14D+00 E= -1559.44560446089 Delta-E= -0.000000785390 Rises=F Damp=F DIIS: error= 1.50D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1559.44560446089 IErMin= 4 ErrMin= 1.50D-05 ErrMax= 1.50D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.01D-07 BMatP= 8.88D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.718D-03-0.649D-01 0.434D+00 0.630D+00 Coeff: 0.718D-03-0.649D-01 0.434D+00 0.630D+00 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=1.07D-06 MaxDP=9.02D-05 DE=-7.85D-07 OVMax= 2.23D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 8.20D-07 CP: 1.00D+00 1.13D+00 1.23D+00 7.96D-01 E= -1559.44560489504 Delta-E= -0.000000434151 Rises=F Damp=F DIIS: error= 3.59D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1559.44560489504 IErMin= 5 ErrMin= 3.59D-06 ErrMax= 3.59D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.42D-08 BMatP= 5.01D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.292D-02-0.432D-01 0.108D+00 0.251D+00 0.682D+00 Coeff: 0.292D-02-0.432D-01 0.108D+00 0.251D+00 0.682D+00 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=3.84D-07 MaxDP=2.39D-05 DE=-4.34D-07 OVMax= 6.81D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 2.34D-07 CP: 1.00D+00 1.13D+00 1.26D+00 9.00D-01 9.49D-01 E= -1559.44560492290 Delta-E= -0.000000027853 Rises=F Damp=F DIIS: error= 1.05D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1559.44560492290 IErMin= 6 ErrMin= 1.05D-06 ErrMax= 1.05D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.82D-09 BMatP= 2.42D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.104D-02-0.759D-02-0.191D-01 0.559D-02 0.253D+00 0.767D+00 Coeff: 0.104D-02-0.759D-02-0.191D-01 0.559D-02 0.253D+00 0.767D+00 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=1.63D-07 MaxDP=1.50D-05 DE=-2.79D-08 OVMax= 4.62D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 9.16D-08 CP: 1.00D+00 1.14D+00 1.28D+00 9.21D-01 1.06D+00 CP: 1.08D+00 E= -1559.44560492755 Delta-E= -0.000000004657 Rises=F Damp=F DIIS: error= 4.43D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1559.44560492755 IErMin= 7 ErrMin= 4.43D-07 ErrMax= 4.43D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.66D-10 BMatP= 2.82D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.664D-04 0.371D-02-0.210D-01-0.342D-01-0.114D-01 0.264D+00 Coeff-Com: 0.799D+00 Coeff: -0.664D-04 0.371D-02-0.210D-01-0.342D-01-0.114D-01 0.264D+00 Coeff: 0.799D+00 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=6.74D-08 MaxDP=6.29D-06 DE=-4.66D-09 OVMax= 1.75D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 3.27D-08 CP: 1.00D+00 1.14D+00 1.28D+00 9.35D-01 1.10D+00 CP: 1.21D+00 1.01D+00 E= -1559.44560492806 Delta-E= -0.000000000509 Rises=F Damp=F DIIS: error= 2.85D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1559.44560492806 IErMin= 8 ErrMin= 2.85D-07 ErrMax= 2.85D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.66D-11 BMatP= 3.66D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.166D-03 0.309D-02-0.971D-02-0.203D-01-0.370D-01 0.600D-01 Coeff-Com: 0.430D+00 0.574D+00 Coeff: -0.166D-03 0.309D-02-0.971D-02-0.203D-01-0.370D-01 0.600D-01 Coeff: 0.430D+00 0.574D+00 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=1.96D-08 MaxDP=1.27D-06 DE=-5.09D-10 OVMax= 4.18D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.15D-08 CP: 1.00D+00 1.14D+00 1.28D+00 9.37D-01 1.11D+00 CP: 1.23D+00 1.12D+00 9.72D-01 E= -1559.44560492831 Delta-E= -0.000000000246 Rises=F Damp=F DIIS: error= 6.95D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1559.44560492831 IErMin= 9 ErrMin= 6.95D-08 ErrMax= 6.95D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.40D-12 BMatP= 9.66D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.471D-04 0.582D-03-0.500D-03-0.252D-02-0.118D-01-0.119D-01 Coeff-Com: 0.441D-01 0.203D+00 0.779D+00 Coeff: -0.471D-04 0.582D-03-0.500D-03-0.252D-02-0.118D-01-0.119D-01 Coeff: 0.441D-01 0.203D+00 0.779D+00 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=6.86D-09 MaxDP=4.46D-07 DE=-2.46D-10 OVMax= 1.72D-06 Error on total polarization charges = 0.01174 SCF Done: E(RM062X) = -1559.44560493 A.U. after 9 cycles NFock= 9 Conv=0.69D-08 -V/T= 2.0037 KE= 1.553639436020D+03 PE=-8.765278694231D+03 EE= 3.098609872040D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.97 (included in total energy above) Leave Link 502 at Sun May 1 05:30:18 2016, MaxMem= 1073741824 cpu: 19289.4 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sun May 1 05:30:18 2016, MaxMem= 1073741824 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: 1 937 NBasis= 937 NAE= 97 NBE= 97 NFC= 0 NFV= 0 NROrb= 937 NOA= 97 NOB= 97 NVA= 840 NVB= 840 **** Warning!!: The largest alpha MO coefficient is 0.43834054D+02 Leave Link 801 at Sun May 1 05:30:18 2016, MaxMem= 1073741824 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Sun May 1 05:30:18 2016, MaxMem= 1073741824 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 Sun May 1 05:30:18 2016, MaxMem= 1073741824 cpu: 1.3 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Sun May 1 05:30:18 2016, MaxMem= 1073741824 cpu: 0.1 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Sun May 1 05:30:19 2016, MaxMem= 1073741824 cpu: 0.2 (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= 72010 NPrTT= 221433 LenC2= 62595 LenP2D= 133631. 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 = 264 Leave Link 701 at Sun May 1 05:31:18 2016, MaxMem= 1073741824 cpu: 236.4 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun May 1 05:31:18 2016, MaxMem= 1073741824 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 Sun May 1 05:51:41 2016, MaxMem= 1073741824 cpu: 4886.0 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 4.34315892D-01-1.14248276D-01 6.62288422D-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 -0.000058812 0.000089020 0.000002207 2 6 -0.000013445 0.000004455 -0.000007101 3 6 -0.000015208 0.000028614 -0.000014079 4 6 -0.000046593 0.000006877 -0.000013550 5 6 -0.000011179 0.000022824 -0.000022863 6 6 -0.000039712 0.000004525 -0.000014155 7 6 -0.000030941 0.000015473 -0.000024911 8 8 0.000063143 -0.000016811 0.000020171 9 14 0.000040618 -0.000039385 -0.000028161 10 1 -0.000009377 0.000044384 -0.000044809 11 6 0.000038896 0.000149012 -0.000138961 12 6 0.000009759 0.000025560 0.000025982 13 6 0.000001017 -0.000030974 0.000007303 14 6 -0.000003990 -0.000038130 0.000014614 15 6 0.000001164 -0.000013733 0.000000289 16 6 -0.000002601 -0.000033911 0.000026200 17 6 0.000003804 -0.000005990 0.000012829 18 6 -0.000001698 -0.000015815 0.000022718 19 1 0.000002128 -0.000003027 0.000005066 20 1 0.000002422 -0.000005435 -0.000003675 21 1 0.000000432 0.000000113 0.000005511 22 1 0.000000370 0.000000795 -0.000003600 23 1 0.000000110 0.000001143 0.000001542 24 1 0.000105754 -0.000015642 0.000012813 25 1 -0.000010588 0.000014248 -0.000008693 26 6 -0.000002694 -0.000055948 -0.000057389 27 6 0.000126791 -0.000013297 0.000050195 28 1 -0.000002973 0.000002643 -0.000000834 29 1 0.000010925 -0.000006559 -0.000013077 30 1 -0.000001607 -0.000000302 0.000020923 31 1 -0.000050285 -0.000054467 0.000002236 32 1 0.000255835 -0.000078120 0.000082193 33 1 -0.000165158 0.000016642 -0.000074238 34 1 -0.000413334 0.000073787 -0.000016477 35 1 0.000103133 0.000111405 0.000314147 36 1 -0.000000906 0.000002481 -0.000005435 37 1 -0.000005762 0.000003820 0.000004718 38 6 0.000008763 -0.000009203 -0.000007019 39 6 0.000008716 -0.000002218 0.000002502 40 6 0.000006192 -0.000013675 -0.000025319 41 6 0.000010392 0.000007293 0.000001035 42 1 0.000001042 0.000001062 -0.000000527 43 6 0.000009047 -0.000001164 -0.000020182 44 1 -0.000005809 -0.000009126 -0.000004750 45 6 0.000011054 0.000009792 -0.000011433 46 1 0.000002128 0.000001481 -0.000002493 47 1 0.000000572 -0.000003701 -0.000003654 48 1 0.000001563 -0.000001307 -0.000003476 49 1 -0.000000165 -0.000004265 -0.000000773 50 1 0.000067067 -0.000165246 -0.000063562 ------------------------------------------------------------------- Cartesian Forces: Max 0.000413334 RMS 0.000061892 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Sun May 1 05:51:41 2016, MaxMem= 1073741824 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 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 0.370649 1.694270 -0.118920 2 6 1.849329 0.764874 0.411584 3 6 2.154558 0.604566 1.759186 4 6 2.618908 0.103668 -0.540746 5 6 3.230591 -0.180316 2.148476 6 6 3.679919 -0.701874 -0.152877 7 6 3.992572 -0.837903 1.192631 8 8 -0.399763 0.865890 -1.359311 9 14 -1.213571 -0.573826 -1.332247 10 1 -0.508476 0.976522 0.785927 11 6 1.138959 2.845043 -1.444804 12 6 0.149803 3.181207 0.997814 13 6 -0.110573 -1.952912 -0.731609 14 6 0.525301 -2.789276 -1.650979 15 6 0.188338 -2.115187 0.625125 16 6 1.436407 -3.752154 -1.235070 17 6 1.100085 -3.070733 1.046104 18 6 1.726711 -3.889475 0.114067 19 1 0.310481 -2.686938 -2.709524 20 1 -0.288105 -1.475936 1.361986 21 1 1.919547 -4.392246 -1.962746 22 1 1.328631 -3.174169 2.099446 23 1 2.441118 -4.634457 0.441913 24 1 -0.916636 3.429404 0.933988 25 1 0.329404 2.868654 2.027440 26 6 0.894686 4.288736 -1.023933 27 6 1.003469 4.329239 0.503085 28 1 4.822771 -1.462913 1.496304 29 1 1.541739 1.079987 2.516207 30 1 2.373185 0.201214 -1.592636 31 1 1.594494 4.979682 -1.496328 32 1 -0.113793 4.599495 -1.316233 33 1 2.045114 4.174436 0.800597 34 1 2.214841 2.649130 -1.449864 35 1 0.754898 2.621203 -2.436371 36 1 3.466242 -0.288162 3.199761 37 1 4.258778 -1.227381 -0.901733 38 6 -2.750844 -0.433577 -0.278499 39 6 -3.322441 -1.557871 0.320583 40 6 -3.383548 0.799732 -0.101956 41 6 -4.486676 -1.455654 1.071011 42 1 -2.849083 -2.527709 0.208569 43 6 -4.546211 0.908519 0.646568 44 1 -2.959213 1.690567 -0.553692 45 6 -5.099426 -0.221705 1.234632 46 1 -4.913425 -2.338316 1.530654 47 1 -5.021645 1.873131 0.773368 48 1 -6.006056 -0.139041 1.820811 49 1 -1.561036 -0.852732 -2.741174 50 1 0.684265 5.291408 0.906934 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.36991 NET REACTION COORDINATE UP TO THIS POINT = 0.74143 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. Point Number 3 in REVERSE 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 Sun May 1 05:51:41 2016, MaxMem= 1073741824 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 0.364634 1.699792 -0.118740 2 6 0 1.842792 0.768720 0.410149 3 6 0 2.152051 0.610245 1.757120 4 6 0 2.609268 0.104920 -0.543056 5 6 0 3.227855 -0.175915 2.144697 6 6 0 3.671255 -0.700139 -0.156964 7 6 0 3.987147 -0.835052 1.187911 8 8 0 -0.394092 0.858205 -1.361213 9 14 0 -1.211048 -0.578692 -1.334334 10 1 0 -0.522321 0.989283 0.781572 11 6 0 1.121274 2.852704 -1.448086 12 6 0 0.160743 3.185191 1.005594 13 6 0 -0.110654 -1.958745 -0.731303 14 6 0 0.525141 -2.797102 -1.648809 15 6 0 0.188718 -2.117436 0.625719 16 6 0 1.436544 -3.758769 -1.230773 17 6 0 1.100647 -3.071850 1.048868 18 6 0 1.727119 -3.892792 0.118639 19 1 0 0.310149 -2.697178 -2.707550 20 1 0 -0.287513 -1.476262 1.361134 21 1 0 1.919733 -4.400509 -1.956969 22 1 0 1.329556 -3.172663 2.102389 23 1 0 2.441714 -4.636873 0.448118 24 1 0 -0.903072 3.445320 0.944318 25 1 0 0.338687 2.868782 2.034285 26 6 0 0.903241 4.296571 -1.014278 27 6 0 1.024656 4.325723 0.512127 28 1 0 4.817628 -1.460321 1.490266 29 1 0 1.542908 1.087987 2.515476 30 1 0 2.359968 0.199899 -1.594298 31 1 0 1.609612 4.979868 -1.487935 32 1 0 -0.102617 4.624499 -1.296150 33 1 0 2.066597 4.156218 0.800541 34 1 0 2.193879 2.641107 -1.473917 35 1 0 0.716526 2.639385 -2.433614 36 1 0 3.465628 -0.282888 3.195584 37 1 0 4.247961 -1.226670 -0.906745 38 6 0 -2.748769 -0.435719 -0.280801 39 6 0 -3.320108 -1.558681 0.321035 40 6 0 -3.382109 0.797718 -0.107193 41 6 0 -4.484351 -1.455074 1.071324 42 1 0 -2.846499 -2.528656 0.211284 43 6 0 -4.544611 0.908019 0.641357 44 1 0 -2.958331 1.687635 -0.561287 45 6 0 -5.097406 -0.220948 1.232264 46 1 0 -4.910802 -2.336841 1.532963 47 1 0 -5.020303 1.872804 0.765870 48 1 0 -6.003946 -0.137172 1.818419 49 1 0 -1.559151 -0.859248 -2.742866 50 1 0 0.720614 5.289375 0.924043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.825259 0.000000 3 C 2.810840 1.391073 0.000000 4 C 2.786044 1.391660 2.399002 0.000000 5 C 4.103591 2.412341 1.387667 2.772280 0.000000 6 C 4.085936 2.412974 2.772870 1.387445 2.401887 7 C 4.610355 2.788414 2.404258 2.403819 1.387957 8 O 1.681569 2.854712 4.033402 3.202653 5.145805 9 Si 3.025216 3.766255 4.720285 3.960840 5.654179 10 H 1.449853 2.404238 2.871869 3.513344 4.156876 11 C 1.915430 2.883855 4.045302 3.253233 5.149593 12 C 1.874062 3.003860 3.340726 4.228672 4.690605 13 C 3.739790 3.543717 4.232232 3.419374 4.753472 14 C 4.752782 4.323263 5.084998 3.740054 5.344714 15 C 3.893121 3.333516 3.546123 3.487687 3.913202 16 C 5.672874 4.832786 5.341137 4.095891 5.238266 17 C 4.967252 3.963422 3.894213 3.860314 3.756633 18 C 5.761051 4.672050 4.810668 4.147014 4.491357 19 H 5.102769 4.907290 5.853625 4.221698 6.197909 20 H 3.564077 3.237672 3.234469 3.810173 3.829188 21 H 6.558284 5.685956 6.241481 4.772158 6.031752 22 H 5.441076 4.319906 3.886657 4.402112 3.547650 23 H 6.692452 5.438804 5.415685 4.847174 4.836997 24 H 2.405003 3.871601 4.246419 5.070216 5.623061 25 H 2.450046 3.051296 2.909656 4.408759 4.198770 26 C 2.799169 3.918862 4.777989 4.550002 5.948621 27 C 2.780132 3.651303 4.077476 4.630290 5.271065 28 H 5.692484 3.871037 3.385817 3.385444 2.146009 29 H 2.949869 2.150410 1.083696 3.384991 2.138685 30 H 2.899709 2.146820 3.382841 1.084565 3.856754 31 H 3.766107 4.625026 5.469756 5.065296 6.511285 32 H 3.187244 4.643608 5.524510 5.324289 6.780519 33 H 3.126625 3.417255 3.673727 4.302646 4.682163 34 H 2.463476 2.679328 3.816510 2.733367 4.700967 35 H 2.522955 3.585366 4.872411 3.685131 5.932421 36 H 4.952972 3.390889 2.142978 3.855021 1.082748 37 H 4.925988 3.391258 3.855292 2.142596 3.384671 38 C 3.778883 4.796928 5.409732 5.391626 6.455275 39 C 4.938458 5.663945 6.058968 6.218658 6.936396 40 C 3.853823 5.250531 5.842750 6.047027 7.050574 41 C 5.906106 6.739076 6.984102 7.440378 7.890912 42 H 5.319780 5.735999 6.101459 6.104927 6.794943 43 C 5.030441 6.393104 6.795504 7.295600 7.990380 44 H 3.352326 4.983861 5.714173 5.788218 7.004574 45 C 5.945447 7.058446 7.315804 7.915224 8.375233 46 H 6.844908 7.517730 7.656335 8.174564 8.442841 47 H 5.459854 6.960431 7.349781 7.940343 8.609908 48 H 6.905493 8.023413 8.190402 8.934351 9.237646 49 H 4.139526 4.915792 6.015173 4.810873 6.875365 50 H 3.754893 4.686117 4.963596 5.709463 6.135606 6 7 8 9 10 6 C 0.000000 7 C 1.388049 0.000000 8 O 4.517266 5.344194 0.000000 9 Si 5.023726 5.783482 1.653122 0.000000 10 H 4.617475 4.881456 2.150617 2.722122 0.000000 11 C 4.559835 5.362952 2.506373 4.150560 3.338430 12 C 5.363864 5.553104 3.365187 4.639385 2.310579 13 C 4.027007 4.662407 2.900402 1.865224 3.339031 14 C 4.064589 4.886933 3.780075 2.834535 4.619593 15 C 3.840493 4.048288 3.625190 2.858126 3.190857 16 C 3.937285 4.572060 4.968369 4.139245 5.516401 17 C 3.699604 3.654378 4.846449 4.152038 4.381583 18 C 3.748153 3.949791 5.409387 4.661246 5.416098 19 H 4.668049 5.671195 3.866436 2.947498 5.143634 20 H 4.310317 4.325954 3.587795 2.987323 2.543608 21 H 4.472201 5.184299 5.776052 4.979533 6.520206 22 H 4.086759 3.655610 5.587074 4.999442 4.742973 23 H 4.168425 4.170072 6.442931 5.743573 6.367914 24 H 6.270736 6.503473 3.502528 4.634628 2.490698 25 H 5.352082 5.267447 4.013576 5.063037 2.417259 26 C 5.776159 6.379159 3.691314 5.323612 4.024358 27 C 5.719394 5.988876 4.188786 5.697462 3.687489 28 H 2.146023 1.082626 6.377187 6.715695 5.917589 29 H 3.856060 3.381540 4.339757 5.018280 2.698396 30 H 2.143705 3.385192 2.841221 3.664142 3.817784 31 H 6.187434 6.828332 4.584647 6.235167 5.061677 32 H 6.625075 7.259712 3.778116 5.320082 4.208072 33 H 5.203455 5.362027 4.648124 6.141663 4.090517 34 H 3.883417 4.731259 3.144684 4.688296 3.897884 35 H 5.006593 5.990335 2.357141 3.908961 3.820340 36 H 3.384666 2.146536 6.079798 6.517589 4.832144 37 H 1.082588 2.146852 5.109002 5.513936 5.524170 38 C 6.426660 6.905733 2.895865 1.869481 2.848919 39 C 7.060080 7.393989 4.151249 2.854603 3.812063 40 C 7.210825 7.658274 3.241060 2.848489 3.000831 41 C 8.282060 8.494957 5.291382 4.155689 4.664388 42 H 6.779395 7.107799 4.467424 2.977582 4.254753 43 C 8.409753 8.725131 4.608642 4.150459 4.025554 44 H 7.058070 7.593635 2.811255 2.964260 2.867945 45 C 8.890950 9.105394 5.478308 4.671101 4.753860 46 H 8.898671 9.030389 6.243817 5.000066 5.557558 47 H 9.111247 9.415134 5.191890 4.993106 4.583960 48 H 9.890833 10.035263 6.524669 5.753839 5.691412 49 H 5.836896 6.798016 2.493186 1.477786 4.112633 50 H 6.763811 6.946112 5.108839 6.577675 4.478390 11 12 13 14 15 11 C 0.000000 12 C 2.655883 0.000000 13 C 5.018114 5.436042 0.000000 14 C 5.684714 6.554882 1.396028 0.000000 15 C 5.465585 5.316290 1.398683 2.397625 0.000000 16 C 6.622552 7.405916 2.425567 1.389321 2.774457 17 C 6.429272 6.327389 2.423893 2.772031 1.386209 18 C 6.951503 7.303292 2.800062 2.401908 2.403268 19 H 5.748510 6.957876 2.151258 1.084960 3.385488 20 H 5.349425 4.696434 2.154614 3.385969 1.085696 21 H 7.314752 8.331487 3.403959 2.147269 3.857346 22 H 6.996735 6.556782 3.402589 3.854818 2.143728 23 H 7.837916 8.166903 3.883038 3.384540 3.384538 24 H 3.189478 1.096870 5.713104 6.908830 5.677831 25 H 3.569259 1.090863 5.581702 6.760339 5.183524 26 C 1.523312 2.422055 6.343267 7.132026 6.658800 27 C 2.453885 1.513496 6.506119 7.460147 6.498153 28 H 6.395243 6.595625 5.428789 5.483267 4.754582 29 H 4.359109 2.930595 4.749571 5.785417 3.959767 30 H 2.931402 4.528576 3.392414 3.514480 3.874641 31 H 2.182862 3.396730 7.188613 7.853866 7.540437 32 H 2.158760 2.727451 6.607436 7.456447 7.016561 33 H 2.765702 2.148772 6.669313 7.531538 6.551009 34 H 1.093583 3.252330 5.198171 5.691168 5.574305 35 H 1.086550 3.526323 4.972413 5.496175 5.680268 36 H 6.073847 5.267438 5.569447 6.199669 4.550595 37 H 5.168222 6.310857 4.423148 4.108078 4.429376 38 C 5.210903 4.819862 3.079320 4.262167 3.504109 39 C 6.505073 5.923619 3.401185 4.494431 3.566076 40 C 5.128491 4.414762 4.323196 5.528645 4.667556 41 C 7.505159 6.566070 4.757350 5.856208 4.740765 42 H 6.888814 6.505573 2.949257 3.860047 3.090857 43 C 6.344275 5.240089 5.455503 6.683949 5.617653 44 H 4.334394 3.798212 4.629714 5.781880 5.078529 45 C 7.436638 6.269074 5.634114 6.822770 5.648687 46 H 8.497292 7.516085 5.320835 6.315457 5.184239 47 H 6.601573 5.350052 6.405228 7.641376 6.563196 48 H 8.389170 7.049977 6.674586 7.856582 6.610073 49 H 4.758122 5.776373 2.711720 3.049018 3.998181 50 H 3.424163 2.178921 7.481071 8.488162 7.431875 16 17 18 19 20 16 C 0.000000 17 C 2.404464 0.000000 18 C 1.386835 1.389870 0.000000 19 H 2.139302 3.856935 3.380036 0.000000 20 H 3.860077 2.137849 3.382625 4.289759 0.000000 21 H 1.082895 3.386930 2.145467 2.460786 4.942972 22 H 3.385992 1.082806 2.147535 4.939716 2.458078 23 H 2.144787 2.146779 1.082986 4.273667 4.274546 24 H 7.880592 6.819041 7.838848 7.248333 4.977411 25 H 7.469292 6.069822 7.163542 7.312026 4.441246 26 C 8.075877 7.654356 8.308306 7.220212 6.355005 27 C 8.280481 7.417409 8.257862 7.758736 6.008796 28 H 4.911074 4.075267 4.165275 6.282423 5.106799 29 H 6.126724 4.432920 5.530545 6.567129 3.355342 30 H 4.081165 4.390507 4.481603 3.719427 4.307348 31 H 8.744133 8.457220 9.017704 7.881186 7.307386 32 H 8.523641 8.135154 8.825746 7.467889 6.656923 33 H 8.195744 7.296553 8.084973 7.896889 6.130329 34 H 6.449115 6.340148 6.741360 5.793753 5.580999 35 H 6.549933 6.700256 7.085522 5.359019 5.687421 36 H 5.982606 4.240264 5.051872 7.115676 4.344585 37 H 3.797445 4.139408 3.809760 4.572927 5.077017 38 C 5.427887 4.851310 5.669610 4.512238 3.136314 39 C 5.465732 4.728899 5.564489 4.862846 3.207059 40 C 6.726323 6.033666 6.939459 5.710422 4.111386 41 C 6.757489 5.814350 6.740358 6.229763 4.206885 42 H 4.683713 4.071433 4.773618 4.302606 2.996347 43 C 7.813962 6.919130 7.915530 6.912404 4.932115 44 H 7.030394 6.459147 7.318258 5.875031 4.564999 45 C 7.827850 6.824744 7.829224 7.134109 4.972675 46 H 7.067455 6.075533 6.962994 6.735735 4.705839 47 H 8.797276 7.873735 8.898803 7.833460 5.828368 48 H 8.818981 7.725269 8.761466 8.179598 5.888962 49 H 4.434843 5.132970 5.309442 2.621739 4.340575 50 H 9.328703 8.370788 9.272212 8.783051 6.854285 21 22 23 24 25 21 H 0.000000 22 H 4.281858 0.000000 23 H 2.472403 2.473342 0.000000 24 H 8.828518 7.079792 8.761030 0.000000 25 H 8.442299 6.122542 7.954465 1.749968 0.000000 26 C 8.806879 8.104617 9.182153 2.797051 3.413362 27 C 9.112888 7.671225 9.074155 2.162876 2.215896 28 H 5.378283 3.933631 4.101405 7.555778 6.252840 29 H 7.090018 4.285942 6.152711 3.742776 2.202936 30 H 4.635632 5.108954 5.250953 5.255926 4.937118 31 H 9.397214 8.912498 9.844917 3.818937 4.298601 32 H 9.272396 8.625364 9.761613 2.655351 3.790658 33 H 8.991274 7.480008 8.808142 3.056957 2.483000 34 H 7.063487 6.880184 7.531576 4.010702 3.975054 35 H 7.157863 7.398042 8.014024 3.831848 4.489711 36 H 6.774467 3.756152 5.249205 6.168734 4.589053 37 H 4.073926 4.621565 4.089947 7.196323 6.380032 38 C 6.350119 5.459230 6.717301 4.468778 5.080525 39 C 6.381318 5.234265 6.533759 5.592009 5.993699 40 C 7.651978 6.545682 7.984990 3.776387 4.766503 41 C 7.671925 6.149367 7.647392 6.070877 6.548642 42 H 5.560767 4.629304 5.697883 6.324763 6.526950 43 C 8.758968 7.300166 8.921430 4.448650 5.443476 44 H 7.925208 7.007398 8.377277 3.095221 4.359177 45 C 8.768135 7.125699 8.772321 5.578250 6.304028 46 H 7.943209 6.321781 7.779880 7.059872 7.409924 47 H 9.743326 8.219715 9.907500 4.410923 5.596393 48 H 9.757781 7.941983 9.667171 6.294221 7.022204 49 H 5.026012 6.096968 6.360798 5.705706 6.349895 50 H 10.179979 8.565360 10.085589 2.457093 2.690311 26 27 28 29 30 26 C 0.000000 27 C 1.531503 0.000000 28 H 7.398444 6.987253 0.000000 29 H 4.812832 3.842516 4.274192 0.000000 30 H 4.386480 4.821049 4.279131 4.283285 0.000000 31 H 1.090966 2.184108 7.786982 5.583770 4.839675 32 H 1.094869 2.151714 8.306501 5.453729 5.072504 33 H 2.160247 1.094330 6.292011 3.553771 4.633981 34 H 2.148855 2.854713 5.700189 4.330266 2.449811 35 H 2.189896 3.408235 7.001675 5.251974 3.058831 36 H 6.727572 5.865031 2.474341 2.457377 4.939488 37 H 6.457934 6.575102 2.474829 4.938274 2.464213 38 C 6.022436 6.126892 7.838167 5.344095 5.313048 39 C 7.341915 7.317082 8.221892 5.955615 6.246948 40 C 5.606157 5.678904 8.653687 5.587347 5.961570 41 C 8.152135 8.004966 9.311409 6.699298 7.529221 42 H 7.883291 7.877744 7.843212 6.136473 6.149181 43 C 6.625896 6.535605 9.694390 6.372017 7.291968 44 H 4.682252 4.896520 8.636204 5.485180 5.618253 45 C 7.839814 7.659664 9.995524 6.888666 7.986175 46 H 9.181159 8.981176 9.767930 7.371917 8.311372 47 H 6.643187 6.528608 10.412461 6.837602 7.927004 48 H 8.682827 8.427638 10.907102 7.677364 9.039652 49 H 5.969411 6.644920 7.677500 6.408172 4.219063 50 H 2.185429 1.091211 7.916093 4.567328 5.910355 31 32 33 34 35 31 H 0.000000 32 H 1.759204 0.000000 33 H 2.474744 3.053013 0.000000 34 H 2.410678 3.039628 2.735858 0.000000 35 H 2.677643 2.430122 3.818800 1.761702 0.000000 36 H 7.285379 7.549205 5.234423 5.654320 6.912678 37 H 6.769030 7.301735 6.053813 4.415952 5.454240 38 C 7.055582 5.799902 6.741138 5.943076 5.108731 39 C 8.386127 7.155365 7.868073 7.159897 6.442535 40 C 6.656884 5.178121 6.464666 6.029732 5.059919 41 C 9.224678 7.859118 8.629881 8.237458 7.489880 42 H 8.895066 7.808256 8.317047 7.414294 6.811701 43 C 7.680384 6.107165 7.367782 7.272223 6.335032 44 H 5.706451 4.161766 5.761803 5.318578 4.232731 45 C 8.912467 7.403996 8.406480 8.287196 7.444593 46 H 10.255528 8.920918 9.559307 9.181383 8.494903 47 H 7.660891 6.000615 7.445759 7.592849 6.613285 48 H 9.751018 8.197545 9.197986 9.260813 8.423408 49 H 6.761005 5.855421 7.131388 5.286583 4.185066 50 H 2.589161 2.459477 1.763794 3.864460 4.277421 36 37 38 39 40 36 H 0.000000 37 H 4.281574 0.000000 38 C 7.122314 7.069063 0.000000 39 C 7.479097 7.674200 1.396309 0.000000 40 C 7.679033 7.934444 1.397364 2.395796 0.000000 41 C 8.311959 8.956461 2.424783 1.388931 2.771085 42 H 7.334335 7.299077 2.152227 1.084989 3.384238 43 C 8.491542 9.179480 2.425089 2.772476 1.387049 44 H 7.698330 7.780948 2.152026 3.383480 1.085238 45 C 8.785444 9.639644 2.802069 2.403884 2.402929 46 H 8.783372 9.542935 3.402704 2.145836 3.853891 47 H 9.086338 9.914892 3.403624 3.855337 2.145163 48 H 9.570301 10.663729 3.884847 3.386124 3.384676 49 H 7.800372 6.101549 2.767008 3.602453 3.607698 50 H 6.614010 7.632353 6.801836 7.974141 6.170151 41 42 43 44 45 41 C 0.000000 42 H 2.138879 0.000000 43 C 2.402648 3.857367 0.000000 44 H 3.856264 4.287945 2.137858 0.000000 45 C 1.387374 3.381494 1.389000 3.381591 0.000000 46 H 1.082813 2.458653 3.384993 4.939072 2.145284 47 H 3.384571 4.940226 1.082864 2.459138 2.146454 48 H 2.145737 4.274523 2.146523 4.274189 1.082779 49 H 4.843537 3.629213 4.846563 3.633676 5.359882 50 H 8.520619 8.622872 6.855566 5.358486 8.019228 46 47 48 49 50 46 H 0.000000 47 H 4.280365 0.000000 48 H 2.472850 2.472937 0.000000 49 H 5.630236 5.635149 6.409596 0.000000 50 H 9.499621 6.682522 8.687176 7.513263 0.000000 Symmetry turned off by external request. Stoichiometry C22H25OPSi Framework group C1[X(C22H25OPSi)] Deg. of freedom 144 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2314527 0.1936188 0.1288495 Leave Link 202 at Sun May 1 05:51:42 2016, MaxMem= 1073741824 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. 937 basis functions, 1511 primitive gaussians, 1062 cartesian basis functions 97 alpha electrons 97 beta electrons nuclear repulsion energy 2553.5097720002 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= 50 NActive= 50 NUniq= 50 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= -0.0044332638 Hartrees. Nuclear repulsion after empirical dispersion term = 2553.5053387365 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= 50. 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 : 1,4-Dioxane, Eps= 2.079130 Eps(inf)= 1.922800 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 50 GePol: Total number of spheres = 50 GePol: Number of exposed spheres = 49 ( 98.00%) GePol: Number of points = 3818 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.23D-11 GePol: Maximum weight of points = 0.20664 GePol: Number of points with low weight = 246 GePol: Fraction of low-weight points (<1% of avg) = 6.44% GePol: Cavity surface area = 410.201 Ang**2 GePol: Cavity volume = 527.087 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0094991040 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2553.4958396325 Hartrees. Leave Link 301 at Sun May 1 05:51:42 2016, MaxMem= 1073741824 cpu: 0.5 (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= 72010 NPrTT= 221433 LenC2= 62603 LenP2D= 133617. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 937 RedAO= T EigKep= 5.85D-06 NBF= 937 NBsUse= 937 1.00D-06 EigRej= -1.00D+00 NBFU= 937 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= 1043 1043 1043 1043 1043 MxSgAt= 50 MxSgA2= 50. Leave Link 302 at Sun May 1 05:51:47 2016, MaxMem= 1073741824 cpu: 18.9 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun May 1 05:51:47 2016, MaxMem= 1073741824 cpu: 1.2 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "red1_m1IRC2r_H25C22OSiP_m062xdef2tzvp_373diosmd.chk" B after Tr= 0.000110 0.000132 0.000104 Rot= 1.000000 0.000006 -0.000025 0.000087 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= -1558.86135941049 Leave Link 401 at Sun May 1 05:52:12 2016, MaxMem= 1073741824 cpu: 100.0 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 3402318 IEndB= 3402318 NGot= 1073741824 MDV= 1071472637 LenX= 1071472637 LenY= 1070343731 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= 43731372. Iteration 1 A*A^-1 deviation from unit magnitude is 9.55D-15 for 764. Iteration 1 A*A^-1 deviation from orthogonality is 7.03D-15 for 2608 2358. Iteration 1 A^-1*A deviation from unit magnitude is 8.33D-15 for 2786. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-14 for 2776 2746. E= -1559.44521772497 DIIS: error= 4.83D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1559.44521772497 IErMin= 1 ErrMin= 4.83D-04 ErrMax= 4.83D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.82D-04 BMatP= 2.82D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.83D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.674 Goal= None Shift= 0.000 RMSDP=3.58D-05 MaxDP=2.00D-03 OVMax= 5.51D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 3.58D-05 CP: 1.00D+00 E= -1559.44562656270 Delta-E= -0.000408837729 Rises=F Damp=F DIIS: error= 7.12D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1559.44562656270 IErMin= 2 ErrMin= 7.12D-05 ErrMax= 7.12D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.02D-06 BMatP= 2.82D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.126D+00 0.113D+01 Coeff: -0.126D+00 0.113D+01 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=7.76D-06 MaxDP=4.18D-04 DE=-4.09D-04 OVMax= 2.00D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 6.46D-06 CP: 1.00D+00 1.12D+00 E= -1559.44564667548 Delta-E= -0.000020112775 Rises=F Damp=F DIIS: error= 2.11D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1559.44564667548 IErMin= 3 ErrMin= 2.11D-05 ErrMax= 2.11D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-06 BMatP= 8.02D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.408D-01 0.252D+00 0.789D+00 Coeff: -0.408D-01 0.252D+00 0.789D+00 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=2.25D-06 MaxDP=1.55D-04 DE=-2.01D-05 OVMax= 4.57D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 2.01D-06 CP: 1.00D+00 1.13D+00 1.14D+00 E= -1559.44564754442 Delta-E= -0.000000868946 Rises=F Damp=F DIIS: error= 1.64D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1559.44564754442 IErMin= 4 ErrMin= 1.64D-05 ErrMax= 1.64D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.83D-07 BMatP= 1.06D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.451D-03-0.643D-01 0.431D+00 0.633D+00 Coeff: 0.451D-03-0.643D-01 0.431D+00 0.633D+00 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=1.16D-06 MaxDP=9.77D-05 DE=-8.69D-07 OVMax= 2.63D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 8.75D-07 CP: 1.00D+00 1.14D+00 1.23D+00 7.91D-01 E= -1559.44564804814 Delta-E= -0.000000503716 Rises=F Damp=F DIIS: error= 3.59D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1559.44564804814 IErMin= 5 ErrMin= 3.59D-06 ErrMax= 3.59D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.49D-08 BMatP= 5.83D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.304D-02-0.436D-01 0.962D-01 0.239D+00 0.706D+00 Coeff: 0.304D-02-0.436D-01 0.962D-01 0.239D+00 0.706D+00 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=4.17D-07 MaxDP=2.68D-05 DE=-5.04D-07 OVMax= 7.85D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 2.42D-07 CP: 1.00D+00 1.14D+00 1.27D+00 9.00D-01 9.67D-01 E= -1559.44564807933 Delta-E= -0.000000031193 Rises=F Damp=F DIIS: error= 1.11D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1559.44564807933 IErMin= 6 ErrMin= 1.11D-06 ErrMax= 1.11D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.84D-09 BMatP= 2.49D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.106D-02-0.743D-02-0.216D-01 0.202D-02 0.248D+00 0.778D+00 Coeff: 0.106D-02-0.743D-02-0.216D-01 0.202D-02 0.248D+00 0.778D+00 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=1.75D-07 MaxDP=1.61D-05 DE=-3.12D-08 OVMax= 4.90D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 9.66D-08 CP: 1.00D+00 1.14D+00 1.29D+00 9.20D-01 1.08D+00 CP: 1.11D+00 E= -1559.44564808390 Delta-E= -0.000000004572 Rises=F Damp=F DIIS: error= 5.27D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1559.44564808390 IErMin= 7 ErrMin= 5.27D-07 ErrMax= 5.27D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.45D-10 BMatP= 2.84D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.529D-04 0.375D-02-0.214D-01-0.341D-01-0.116D-01 0.290D+00 Coeff-Com: 0.774D+00 Coeff: -0.529D-04 0.375D-02-0.214D-01-0.341D-01-0.116D-01 0.290D+00 Coeff: 0.774D+00 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=7.07D-08 MaxDP=6.33D-06 DE=-4.57D-09 OVMax= 1.87D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 3.46D-08 CP: 1.00D+00 1.14D+00 1.29D+00 9.34D-01 1.12D+00 CP: 1.24D+00 9.95D-01 E= -1559.44564808464 Delta-E= -0.000000000730 Rises=F Damp=F DIIS: error= 3.15D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1559.44564808464 IErMin= 8 ErrMin= 3.15D-07 ErrMax= 3.15D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-10 BMatP= 4.45D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.174D-03 0.322D-02-0.962D-02-0.201D-01-0.392D-01 0.670D-01 Coeff-Com: 0.424D+00 0.575D+00 Coeff: -0.174D-03 0.322D-02-0.962D-02-0.201D-01-0.392D-01 0.670D-01 Coeff: 0.424D+00 0.575D+00 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=2.16D-08 MaxDP=1.42D-06 DE=-7.30D-10 OVMax= 4.60D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.20D-08 CP: 1.00D+00 1.14D+00 1.29D+00 9.36D-01 1.13D+00 CP: 1.26D+00 1.11D+00 9.60D-01 E= -1559.44564808501 Delta-E= -0.000000000376 Rises=F Damp=F DIIS: error= 6.76D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1559.44564808501 IErMin= 9 ErrMin= 6.76D-08 ErrMax= 6.76D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.21D-12 BMatP= 1.17D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.477D-04 0.579D-03-0.396D-03-0.227D-02-0.117D-01-0.120D-01 Coeff-Com: 0.423D-01 0.187D+00 0.796D+00 Coeff: -0.477D-04 0.579D-03-0.396D-03-0.227D-02-0.117D-01-0.120D-01 Coeff: 0.423D-01 0.187D+00 0.796D+00 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=7.13D-09 MaxDP=4.66D-07 DE=-3.76D-10 OVMax= 1.72D-06 Error on total polarization charges = 0.01174 SCF Done: E(RM062X) = -1559.44564809 A.U. after 9 cycles NFock= 9 Conv=0.71D-08 -V/T= 2.0037 KE= 1.553639752067D+03 PE=-8.765114652926D+03 EE= 3.098533413142D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.96 (included in total energy above) Leave Link 502 at Sun May 1 07:12:46 2016, MaxMem= 1073741824 cpu: 19313.8 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sun May 1 07:12:47 2016, MaxMem= 1073741824 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: 1 937 NBasis= 937 NAE= 97 NBE= 97 NFC= 0 NFV= 0 NROrb= 937 NOA= 97 NOB= 97 NVA= 840 NVB= 840 **** Warning!!: The largest alpha MO coefficient is 0.42884797D+02 Leave Link 801 at Sun May 1 07:12:47 2016, MaxMem= 1073741824 cpu: 0.1 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Sun May 1 07:12:47 2016, MaxMem= 1073741824 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 Sun May 1 07:12:47 2016, MaxMem= 1073741824 cpu: 1.3 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Sun May 1 07:12:47 2016, MaxMem= 1073741824 cpu: 0.1 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Sun May 1 07:12:47 2016, MaxMem= 1073741824 cpu: 0.1 (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= 72010 NPrTT= 221433 LenC2= 62603 LenP2D= 133617. 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 = 265 Leave Link 701 at Sun May 1 07:13:46 2016, MaxMem= 1073741824 cpu: 236.2 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun May 1 07:13:46 2016, MaxMem= 1073741824 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 Sun May 1 07:34:08 2016, MaxMem= 1073741824 cpu: 4879.3 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 4.40823822D-01-1.06898295D-01 6.61662457D-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 -0.000113545 0.000135360 0.000018604 2 6 -0.000037335 0.000015073 -0.000008236 3 6 -0.000023811 0.000046765 -0.000016806 4 6 -0.000070432 0.000012140 -0.000019985 5 6 -0.000021645 0.000035456 -0.000029320 6 6 -0.000067406 0.000016106 -0.000026449 7 6 -0.000045888 0.000024398 -0.000038146 8 8 0.000092326 -0.000048015 0.000019716 9 14 0.000065436 -0.000074498 -0.000046010 10 1 -0.000014994 0.000065392 -0.000055096 11 6 -0.000010971 0.000170650 -0.000127173 12 6 0.000043847 0.000019415 0.000048959 13 6 0.000001688 -0.000047323 0.000006935 14 6 0.000001226 -0.000061726 0.000019604 15 6 0.000004467 -0.000024881 0.000003108 16 6 0.000003459 -0.000050409 0.000038220 17 6 0.000004708 -0.000007362 0.000020508 18 6 0.000004109 -0.000024039 0.000033837 19 1 0.000000703 -0.000004659 0.000003964 20 1 0.000002069 -0.000006314 -0.000002388 21 1 -0.000000158 -0.000002405 0.000004246 22 1 -0.000000327 0.000001107 -0.000002913 23 1 -0.000000902 0.000000625 0.000001661 24 1 0.000102139 -0.000019555 0.000005337 25 1 -0.000003341 0.000010621 -0.000001196 26 6 0.000019068 -0.000031408 -0.000020393 27 6 0.000194809 -0.000019181 0.000066588 28 1 -0.000003487 0.000001481 -0.000002902 29 1 0.000007875 -0.000004307 -0.000009707 30 1 -0.000005424 0.000000372 0.000016465 31 1 -0.000047417 -0.000047466 0.000000186 32 1 0.000254017 -0.000062762 0.000083063 33 1 -0.000154563 0.000010809 -0.000066656 34 1 -0.000424771 0.000060963 -0.000040997 35 1 0.000085931 0.000112758 0.000324932 36 1 -0.000000721 0.000002210 -0.000004283 37 1 -0.000005699 0.000001199 0.000000230 38 6 0.000015890 -0.000017527 -0.000016010 39 6 0.000020011 -0.000005221 0.000001629 40 6 0.000010013 -0.000019029 -0.000044227 41 6 0.000015741 0.000005654 0.000000976 42 1 0.000000493 0.000002535 0.000001138 43 6 0.000009331 -0.000008003 -0.000041564 44 1 -0.000003938 -0.000007095 -0.000002144 45 6 0.000017941 0.000006543 -0.000024051 46 1 0.000001972 0.000003174 -0.000000076 47 1 0.000001153 -0.000003605 -0.000003925 48 1 0.000000801 0.000000680 -0.000001470 49 1 -0.000001203 -0.000004889 -0.000000955 50 1 0.000076754 -0.000159807 -0.000066826 ------------------------------------------------------------------- Cartesian Forces: Max 0.000424771 RMS 0.000066685 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Sun May 1 07:34:08 2016, MaxMem= 1073741824 cpu: 0.2 (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 0.364634 1.699792 -0.118740 2 6 1.842792 0.768720 0.410149 3 6 2.152051 0.610245 1.757120 4 6 2.609268 0.104920 -0.543056 5 6 3.227855 -0.175915 2.144697 6 6 3.671255 -0.700139 -0.156964 7 6 3.987147 -0.835052 1.187911 8 8 -0.394092 0.858205 -1.361213 9 14 -1.211048 -0.578692 -1.334334 10 1 -0.522321 0.989283 0.781572 11 6 1.121274 2.852704 -1.448086 12 6 0.160743 3.185191 1.005594 13 6 -0.110654 -1.958745 -0.731303 14 6 0.525141 -2.797102 -1.648809 15 6 0.188718 -2.117436 0.625719 16 6 1.436544 -3.758769 -1.230773 17 6 1.100647 -3.071850 1.048868 18 6 1.727119 -3.892792 0.118639 19 1 0.310149 -2.697178 -2.707550 20 1 -0.287513 -1.476262 1.361134 21 1 1.919733 -4.400509 -1.956969 22 1 1.329556 -3.172663 2.102389 23 1 2.441714 -4.636873 0.448118 24 1 -0.903072 3.445320 0.944318 25 1 0.338687 2.868782 2.034285 26 6 0.903241 4.296571 -1.014278 27 6 1.024656 4.325723 0.512127 28 1 4.817628 -1.460321 1.490266 29 1 1.542908 1.087987 2.515476 30 1 2.359968 0.199899 -1.594298 31 1 1.609612 4.979868 -1.487935 32 1 -0.102617 4.624499 -1.296150 33 1 2.066597 4.156218 0.800541 34 1 2.193879 2.641107 -1.473917 35 1 0.716526 2.639385 -2.433614 36 1 3.465628 -0.282888 3.195584 37 1 4.247961 -1.226670 -0.906745 38 6 -2.748769 -0.435719 -0.280801 39 6 -3.320108 -1.558681 0.321035 40 6 -3.382109 0.797718 -0.107193 41 6 -4.484351 -1.455074 1.071324 42 1 -2.846499 -2.528656 0.211284 43 6 -4.544611 0.908019 0.641357 44 1 -2.958331 1.687635 -0.561287 45 6 -5.097406 -0.220948 1.232264 46 1 -4.910802 -2.336841 1.532963 47 1 -5.020303 1.872804 0.765870 48 1 -6.003946 -0.137172 1.818419 49 1 -1.559151 -0.859248 -2.742866 50 1 0.720614 5.289375 0.924043 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.36879 NET REACTION COORDINATE UP TO THIS POINT = 1.11022 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. Point Number 4 in REVERSE 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 Sun May 1 07:34:08 2016, MaxMem= 1073741824 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 0.358610 1.705394 -0.118273 2 6 0 1.836259 0.772490 0.408972 3 6 0 2.149315 0.615544 1.755334 4 6 0 2.599991 0.106452 -0.545073 5 6 0 3.224915 -0.171845 2.141256 6 6 0 3.663019 -0.698030 -0.160725 7 6 0 3.981859 -0.832150 1.183546 8 8 0 -0.388186 0.850337 -1.362833 9 14 0 -1.208558 -0.583454 -1.336357 10 1 0 -0.536858 1.002918 0.777067 11 6 0 1.102384 2.860353 -1.451425 12 6 0 0.171960 3.189180 1.013374 13 6 0 -0.110758 -1.964515 -0.731111 14 6 0 0.525258 -2.804411 -1.646942 15 6 0 0.189014 -2.119923 0.626166 16 6 0 1.437167 -3.764748 -1.226993 17 6 0 1.101341 -3.073076 1.051275 18 6 0 1.727934 -3.895790 0.122670 19 1 0 0.310134 -2.706645 -2.705860 20 1 0 -0.287237 -1.477192 1.360296 21 1 0 1.920603 -4.407811 -1.951861 22 1 0 1.330546 -3.171522 2.104957 23 1 0 2.442856 -4.638902 0.453617 24 1 0 -0.889135 3.460960 0.954314 25 1 0 0.348143 2.869534 2.041324 26 6 0 0.911883 4.304118 -1.004942 27 6 0 1.045932 4.322016 0.520642 28 1 0 4.812634 -1.457656 1.484602 29 1 0 1.543607 1.095302 2.514999 30 1 0 2.347288 0.199033 -1.595670 31 1 0 1.625016 4.979221 -1.480191 32 1 0 -0.090809 4.649766 -1.276222 33 1 0 2.087955 4.137893 0.799788 34 1 0 2.170992 2.632327 -1.500014 35 1 0 0.675351 2.657813 -2.429836 36 1 0 3.464552 -0.278216 3.191774 37 1 0 4.237826 -1.225300 -0.911436 38 6 0 -2.746747 -0.437806 -0.282999 39 6 0 -3.317815 -1.559541 0.321398 40 6 0 -3.380846 0.795679 -0.112202 41 6 0 -4.482145 -1.454745 1.071458 42 1 0 -2.843883 -2.529600 0.213829 43 6 0 -4.543280 0.907295 0.636261 44 1 0 -2.957642 1.684795 -0.568422 45 6 0 -5.095625 -0.220523 1.229811 46 1 0 -4.908257 -2.335692 1.534973 47 1 0 -5.019294 1.872199 0.758606 48 1 0 -6.002116 -0.135761 1.815901 49 1 0 -1.557515 -0.865551 -2.744471 50 1 0 0.757280 5.287061 0.940263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.825306 0.000000 3 C 2.811547 1.391160 0.000000 4 C 2.786138 1.391796 2.398782 0.000000 5 C 4.104291 2.412663 1.387744 2.772065 0.000000 6 C 4.086242 2.413304 2.772735 1.387423 2.401650 7 C 4.611051 2.788985 2.404366 2.403884 1.387867 8 O 1.684565 2.844909 4.027035 3.186110 5.135952 9 Si 3.029616 3.762402 4.719265 3.950588 5.649681 10 H 1.448092 2.412525 2.884890 3.520161 4.170374 11 C 1.914268 2.891162 4.051979 3.263169 5.158170 12 C 1.875388 2.995928 3.329270 4.222239 4.678584 13 C 3.750215 3.547092 4.236395 3.416383 4.752985 14 C 4.764761 4.328941 5.090102 3.740556 5.344997 15 C 3.900770 3.335662 3.549730 3.484445 3.912442 16 C 5.684629 4.839647 5.346811 4.099190 5.239284 17 C 4.975266 3.967498 3.898701 3.860528 3.756962 18 C 5.771167 4.678305 4.816149 4.150217 4.492594 19 H 5.115080 4.912801 5.858479 4.222079 6.198039 20 H 3.568213 3.236561 3.236107 3.804530 3.827407 21 H 6.570628 5.693520 6.247376 4.776944 6.033096 22 H 5.447175 4.322886 3.890307 4.402188 3.547958 23 H 6.702330 5.445468 5.421239 4.851851 4.838836 24 H 2.406100 3.866916 4.239127 5.067039 5.615293 25 H 2.453404 3.045760 2.899393 4.403963 4.187576 26 C 2.801010 3.914846 4.770319 4.547702 5.939944 27 C 2.779808 3.638161 4.059538 4.617556 5.250633 28 H 5.693191 3.871607 3.385959 3.385528 2.146009 29 H 2.951364 2.150628 1.083578 3.384939 2.138257 30 H 2.899426 2.146764 3.382588 1.084520 3.856475 31 H 3.765175 4.616291 5.457580 5.056570 6.496772 32 H 3.195645 4.646153 5.521180 5.330730 6.776512 33 H 3.122581 3.397355 3.650174 4.280578 4.654681 34 H 2.460314 2.686125 3.829514 2.734227 4.715187 35 H 2.520070 3.600136 4.884576 3.710258 5.949969 36 H 4.953584 3.391064 2.142899 3.854798 1.082741 37 H 4.926093 3.391485 3.855159 2.142496 3.384477 38 C 3.776730 4.790364 5.407012 5.380754 6.450465 39 C 4.936518 5.657784 6.056127 6.208601 6.931443 40 C 3.848526 5.243124 5.839762 6.035961 7.046294 41 C 5.902106 6.732139 6.980691 7.430152 7.886005 42 H 5.319909 5.731109 6.099197 6.095938 6.790014 43 C 5.023426 6.385010 6.791780 7.284451 7.985888 44 H 3.346728 4.976855 5.711755 5.777456 7.000963 45 C 5.939291 7.050594 7.311932 7.904406 8.370454 46 H 6.841308 7.511137 7.652953 8.164830 8.437909 47 H 5.451476 6.951993 7.345856 7.929120 8.605627 48 H 6.898531 8.015267 8.186206 8.923515 9.232836 49 H 4.144661 4.913764 6.015187 4.802811 6.871913 50 H 3.756031 4.672025 4.942183 5.695658 6.109932 6 7 8 9 10 6 C 0.000000 7 C 1.388060 0.000000 8 O 4.500530 5.330301 0.000000 9 Si 5.012734 5.775135 1.652110 0.000000 10 H 4.627273 4.894028 2.150479 2.726595 0.000000 11 C 4.569994 5.372990 2.503959 4.148915 3.332170 12 C 5.355036 5.542146 3.380874 4.654012 2.310412 13 C 4.021283 4.658076 2.898177 1.865159 3.355864 14 C 4.060939 4.883602 3.777868 2.834648 4.636773 15 C 3.835322 4.044095 3.621011 2.857523 3.209642 16 C 3.936509 4.570151 4.964814 4.139137 5.535673 17 C 3.697564 3.651935 4.841465 4.151462 4.401433 18 C 3.748404 3.948610 5.404665 4.660828 5.436438 19 H 4.664127 5.667695 3.865681 2.947864 5.158395 20 H 4.304083 4.321169 3.583716 2.986560 2.559964 21 H 4.472880 5.183136 5.772832 4.979578 6.539278 22 H 4.085573 3.653918 5.581663 4.998778 4.761978 23 H 4.170934 4.170454 6.437860 5.743125 6.388541 24 H 6.265989 6.496916 3.526396 4.659022 2.489474 25 H 5.344618 5.257579 4.025870 5.074956 2.421947 26 C 5.770870 6.371459 3.707677 5.338021 4.021484 27 C 5.702128 5.968629 4.201991 5.709186 3.686107 28 H 2.146100 1.082626 6.362645 6.706473 5.930607 29 H 3.855833 3.381259 4.339287 5.022506 2.712429 30 H 2.143580 3.385144 2.821565 3.650147 3.820264 31 H 6.174595 6.813387 4.595044 6.244452 5.057657 32 H 6.628309 7.258683 3.812033 5.351595 4.208854 33 H 5.175863 5.332492 4.649325 6.141761 4.088792 34 H 3.887302 4.741660 3.121490 4.667911 3.895193 35 H 5.033558 6.014097 2.352993 3.905204 3.806883 36 H 3.384507 2.146493 6.071382 6.514223 4.845967 37 H 1.082582 2.146866 5.090385 5.500511 5.532957 38 C 6.416212 6.897855 2.896233 1.869974 2.843068 39 C 7.050297 7.386314 4.150527 2.854796 3.808878 40 C 7.200664 7.651027 3.243930 2.849456 2.986974 41 C 8.272521 8.487612 5.291473 4.156092 4.657474 42 H 6.770134 7.100172 4.465455 2.977390 4.256558 43 C 8.399738 8.717980 4.611337 4.151376 4.010035 44 H 7.048207 7.586902 2.815939 2.965463 2.852278 45 C 8.881186 9.098184 5.479829 4.671856 4.741745 46 H 8.889551 9.023209 6.243325 5.000265 5.552465 47 H 9.101308 9.408232 5.195369 4.994077 4.565985 48 H 9.881197 10.028190 6.526328 5.754596 5.678452 49 H 5.827331 6.790809 2.494098 1.477881 4.115112 50 H 6.743650 6.921116 5.128437 6.596246 4.478315 11 12 13 14 15 11 C 0.000000 12 C 2.655005 0.000000 13 C 5.026919 5.448277 0.000000 14 C 5.697442 6.566980 1.395954 0.000000 15 C 5.473004 5.323231 1.398647 2.397624 0.000000 16 C 6.637349 7.414655 2.425451 1.389310 2.774443 17 C 6.439649 6.330958 2.423838 2.772079 1.386203 18 C 6.965238 7.308297 2.799920 2.401888 2.403224 19 H 5.761313 6.972269 2.151172 1.084963 3.385455 20 H 5.352674 4.701728 2.154672 3.386021 1.085756 21 H 7.331175 8.340542 3.403873 2.147290 3.857338 22 H 7.005956 6.556858 3.402573 3.854867 2.143777 23 H 7.852698 8.170016 3.882895 3.384507 3.384499 24 H 3.180323 1.096939 5.734309 6.929784 5.693534 25 H 3.573270 1.090823 5.591513 6.769662 5.188707 26 C 1.523186 2.421606 6.357400 7.147925 6.667185 27 C 2.455340 1.513252 6.513470 7.466959 6.499540 28 H 6.405576 6.584147 5.422737 5.477400 4.749039 29 H 4.363783 2.919009 4.757796 5.793664 3.967402 30 H 2.941635 4.525500 3.386797 3.513274 3.869400 31 H 2.182561 3.396099 7.196492 7.862710 7.542989 32 H 2.157871 2.728481 6.636735 7.488774 7.037476 33 H 2.769733 2.148654 6.664635 7.524898 6.541894 34 H 1.093746 3.259346 5.189273 5.682267 5.570706 35 H 1.086585 3.520149 4.986938 5.520085 5.692313 36 H 6.081920 5.254467 5.569154 6.199539 4.550097 37 H 5.178334 6.302682 4.414650 4.100941 4.422380 38 C 5.201815 4.832645 3.078974 4.262297 3.503540 39 C 6.497424 5.933608 3.399558 4.493692 3.564374 40 C 5.114269 4.429243 4.323794 5.529351 4.667957 41 C 7.494796 6.574960 4.755854 5.855372 4.739249 42 H 6.884597 6.514524 2.946558 3.858639 3.088093 43 C 6.328222 5.251923 5.455662 6.684299 5.617718 44 H 4.318037 3.815712 4.631272 5.783318 5.079799 45 C 7.422677 6.278564 5.633438 6.822500 5.647966 46 H 8.487948 7.523621 5.318732 6.314061 5.182148 47 H 6.582980 5.361759 6.405728 7.641949 6.563615 48 H 8.374129 7.058222 6.673808 7.856182 6.609271 49 H 4.757036 5.792523 2.711908 3.049867 3.998125 50 H 3.424643 2.179232 7.492152 8.498199 7.435388 16 17 18 19 20 16 C 0.000000 17 C 2.404516 0.000000 18 C 1.386834 1.389886 0.000000 19 H 2.139353 3.856986 3.380060 0.000000 20 H 3.860123 2.137870 3.382639 4.289759 0.000000 21 H 1.082900 3.386965 2.145452 2.460913 4.943022 22 H 3.386027 1.082808 2.147544 4.939768 2.458148 23 H 2.144762 2.146781 1.082984 4.273689 4.274562 24 H 7.898141 6.831180 7.852544 7.271483 4.991237 25 H 7.475398 6.071418 7.166217 7.323317 4.445396 26 C 8.088994 7.660739 8.317207 7.239200 6.360487 27 C 8.282696 7.414312 8.255655 7.768770 6.009424 28 H 4.906036 4.070755 4.161096 6.276340 5.101423 29 H 6.134649 4.439984 5.537888 6.575227 3.362001 30 H 4.083601 4.389236 4.483733 3.718263 4.299790 31 H 8.749651 8.457070 9.019178 7.893270 7.308239 32 H 8.552262 8.153573 8.848234 7.504759 6.673038 33 H 8.184320 7.282494 8.070201 7.892902 6.122490 34 H 6.444813 6.340730 6.741344 5.781131 5.577851 35 H 6.578486 6.718831 7.111464 5.383956 5.691217 36 H 5.982617 4.240017 5.051938 7.115456 4.343706 37 H 3.793686 4.135703 3.807945 4.565205 5.069558 38 C 5.428150 4.851053 5.669655 4.512473 3.135272 39 C 5.465374 4.727838 5.563914 4.862319 3.204761 40 C 6.727073 6.034148 6.940078 5.711101 4.111522 41 C 6.757016 5.813323 6.739732 6.229072 4.204900 42 H 4.682836 4.069579 4.772452 4.301599 2.993056 43 C 7.814439 6.919345 7.915903 6.912739 4.931927 44 H 7.031755 6.460348 7.319505 5.876372 4.566090 45 C 7.827823 6.824319 7.829069 7.133901 4.971604 46 H 7.066475 6.073959 6.961864 6.734529 4.703335 47 H 8.797935 7.874234 8.899393 7.833973 5.828620 48 H 8.818827 7.724739 8.761195 8.179259 5.887857 49 H 4.435787 5.133261 5.310087 2.622829 4.340141 50 H 9.332443 8.367950 9.270133 8.797357 6.857301 21 22 23 24 25 21 H 0.000000 22 H 4.281863 0.000000 23 H 2.472342 2.473330 0.000000 24 H 8.846357 7.088072 8.772720 0.000000 25 H 8.448545 6.120745 7.955203 1.749924 0.000000 26 C 8.821105 8.107524 9.189607 2.791642 3.414026 27 C 9.115273 7.664474 9.069395 2.161938 2.215645 28 H 5.373689 3.930281 4.098670 7.548785 6.242290 29 H 7.097831 4.291772 6.159467 3.735011 2.191210 30 H 4.640252 5.107743 5.254933 5.255190 4.935169 31 H 9.403522 8.909242 9.844631 3.814824 4.299098 32 H 9.302794 8.638585 9.782185 2.650636 3.790516 33 H 8.979345 7.463556 8.790785 3.056989 2.485374 34 H 7.059066 6.883809 7.534013 4.009331 3.990003 35 H 7.190421 7.414497 8.042414 3.813808 4.488114 36 H 6.774535 3.755845 5.249471 6.159729 4.576447 37 H 4.071901 4.619381 4.091205 7.192203 6.373076 38 C 6.350606 5.458924 6.717424 4.492443 5.091103 39 C 6.381329 5.233242 6.533397 5.612886 6.001175 40 C 7.652844 6.546120 7.985632 3.801289 4.779531 41 C 7.671782 6.148400 7.646975 6.089958 6.555282 42 H 5.560415 4.627557 5.697039 6.344774 6.532949 43 C 8.759595 7.300386 8.921869 4.469355 5.454412 44 H 7.926602 7.008517 8.378489 3.122852 4.375226 45 C 8.768345 7.125304 8.772300 5.596764 6.312022 46 H 7.942608 6.320297 7.779008 7.077547 7.414885 47 H 9.744091 8.220233 9.908134 4.429523 5.607979 48 H 9.757865 7.941494 9.667040 6.310413 7.029112 49 H 5.027240 6.097159 6.361518 5.731181 6.362879 50 H 10.183725 8.557615 10.079818 2.458766 2.687781 26 27 28 29 30 26 C 0.000000 27 C 1.531567 0.000000 28 H 7.389975 6.965764 0.000000 29 H 4.804744 3.825810 4.273856 0.000000 30 H 4.388744 4.813658 4.279091 4.283317 0.000000 31 H 1.090955 2.184168 7.770733 5.572521 4.835826 32 H 1.094740 2.151353 8.304607 5.447833 5.084820 33 H 2.160516 1.094365 6.261231 3.534914 4.617369 34 H 2.150660 2.864238 5.710882 4.344697 2.441548 35 H 2.190112 3.407672 7.026878 5.258013 3.088172 36 H 6.717614 5.843526 2.474437 2.456544 4.939197 37 H 6.453302 6.558335 2.474953 4.938063 2.463947 38 C 6.032630 6.138906 7.829990 5.346620 5.298855 39 C 7.350648 7.326302 8.213867 5.957641 6.233869 40 C 5.615484 5.694902 8.646410 5.589471 5.947116 41 C 8.159135 8.014612 9.303957 6.700465 7.515964 42 H 7.892458 7.884760 7.834933 6.138840 6.137425 43 C 6.632553 6.550800 9.687404 6.373005 7.277574 44 H 4.693041 4.916259 8.629431 5.487825 5.604018 45 C 7.845805 7.671786 9.988444 6.889304 7.972223 46 H 9.187616 8.989233 9.760594 7.372836 8.298717 47 H 6.648548 6.545624 10.405854 6.838139 7.912562 48 H 8.687524 8.439458 10.900275 7.677381 9.025712 49 H 5.987434 6.659561 7.669057 6.412793 4.207204 50 H 2.184926 1.091198 7.888815 4.546312 5.903145 31 32 33 34 35 31 H 0.000000 32 H 1.759033 0.000000 33 H 2.473955 3.052678 0.000000 34 H 2.409646 3.039060 2.750039 0.000000 35 H 2.681907 2.426047 3.823161 1.761295 0.000000 36 H 7.269924 7.542452 5.207555 5.670753 6.928377 37 H 6.756208 7.306610 6.026116 4.415826 5.484098 38 C 7.063269 5.824422 6.744167 5.923767 5.089453 39 C 8.392419 7.177844 7.868415 7.142570 6.426565 40 C 6.665738 5.199353 6.473786 6.010176 5.029086 41 C 9.230614 7.877848 8.632358 8.220758 7.468063 42 H 8.900739 7.832175 8.313954 7.398089 6.803178 43 C 7.688161 6.122759 7.378128 7.254024 6.300744 44 H 5.717107 4.184587 5.774750 5.297978 4.196459 45 C 8.918994 7.419441 8.413354 8.270093 7.414985 46 H 10.260741 8.939086 9.560061 9.165595 8.475346 47 H 7.668940 6.012102 7.459762 7.574917 6.573609 48 H 9.757069 8.210119 9.205751 9.244313 8.391598 49 H 6.774088 5.892852 7.133419 5.261710 4.183154 50 H 2.589657 2.457275 1.763807 3.873131 4.275187 36 37 38 39 40 36 H 0.000000 37 H 4.281502 0.000000 38 C 7.118972 7.056865 0.000000 39 C 7.475383 7.662852 1.396317 0.000000 40 C 7.676522 7.922581 1.397405 2.395630 0.000000 41 C 8.308427 8.945525 2.424938 1.388971 2.770978 42 H 7.330296 7.288211 2.152179 1.084987 3.384096 43 C 8.488902 9.167941 2.425256 2.772397 1.387050 44 H 7.696562 7.769239 2.152064 3.383374 1.085249 45 C 8.782327 9.628491 2.802327 2.403913 2.402942 46 H 8.779643 9.532509 3.402810 2.145852 3.853784 47 H 9.084065 9.903424 3.403753 3.855258 2.145160 48 H 9.567191 10.652788 3.885105 3.386173 3.384704 49 H 7.797764 6.088958 2.766963 3.602753 3.607362 50 H 6.585661 7.612742 6.822660 7.991580 6.197119 41 42 43 44 45 41 C 0.000000 42 H 2.138866 0.000000 43 C 2.402575 3.857285 0.000000 44 H 3.856167 4.287888 2.137759 0.000000 45 C 1.387349 3.381480 1.389014 3.381545 0.000000 46 H 1.082813 2.458590 3.384945 4.938976 2.145267 47 H 3.384517 4.940144 1.082865 2.458969 2.146472 48 H 2.145746 4.274523 2.146560 4.274137 1.082780 49 H 4.843752 3.629785 4.846352 3.633154 5.359963 50 H 8.539364 8.636914 6.882638 5.390093 8.042004 46 47 48 49 50 46 H 0.000000 47 H 4.280352 0.000000 48 H 2.472882 2.472997 0.000000 49 H 5.630491 5.634779 6.409686 0.000000 50 H 9.516216 6.712905 8.709948 7.535926 0.000000 Symmetry turned off by external request. Stoichiometry C22H25OPSi Framework group C1[X(C22H25OPSi)] Deg. of freedom 144 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310683 0.1939004 0.1288425 Leave Link 202 at Sun May 1 07:34:09 2016, MaxMem= 1073741824 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. 937 basis functions, 1511 primitive gaussians, 1062 cartesian basis functions 97 alpha electrons 97 beta electrons nuclear repulsion energy 2553.4084616316 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= 50 NActive= 50 NUniq= 50 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= -0.0044333807 Hartrees. Nuclear repulsion after empirical dispersion term = 2553.4040282509 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= 50. 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 : 1,4-Dioxane, Eps= 2.079130 Eps(inf)= 1.922800 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 50 GePol: Total number of spheres = 50 GePol: Number of exposed spheres = 49 ( 98.00%) GePol: Number of points = 3819 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 = 254 GePol: Fraction of low-weight points (<1% of avg) = 6.65% GePol: Cavity surface area = 410.220 Ang**2 GePol: Cavity volume = 527.157 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0094857291 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2553.3945425218 Hartrees. Leave Link 301 at Sun May 1 07:34:09 2016, MaxMem= 1073741824 cpu: 0.4 (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= 72010 NPrTT= 221433 LenC2= 62606 LenP2D= 133646. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 937 RedAO= T EigKep= 5.85D-06 NBF= 937 NBsUse= 937 1.00D-06 EigRej= -1.00D+00 NBFU= 937 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= 1043 1043 1043 1043 1043 MxSgAt= 50 MxSgA2= 50. Leave Link 302 at Sun May 1 07:34:14 2016, MaxMem= 1073741824 cpu: 18.9 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun May 1 07:34:14 2016, MaxMem= 1073741824 cpu: 1.3 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "red1_m1IRC2r_H25C22OSiP_m062xdef2tzvp_373diosmd.chk" B after Tr= 0.000097 0.000131 0.000081 Rot= 1.000000 -0.000017 -0.000021 0.000066 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= -1558.86158774126 Leave Link 401 at Sun May 1 07:34:39 2016, MaxMem= 1073741824 cpu: 100.0 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 3402318 IEndB= 3402318 NGot= 1073741824 MDV= 1071472637 LenX= 1071472637 LenY= 1070343731 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= 43754283. Iteration 1 A*A^-1 deviation from unit magnitude is 1.18D-14 for 3411. Iteration 1 A*A^-1 deviation from orthogonality is 8.86D-15 for 2611 2362. Iteration 1 A^-1*A deviation from unit magnitude is 1.13D-14 for 3120. Iteration 1 A^-1*A deviation from orthogonality is 1.63D-13 for 2922 2918. E= -1559.44526010131 DIIS: error= 4.56D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1559.44526010131 IErMin= 1 ErrMin= 4.56D-04 ErrMax= 4.56D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.96D-04 BMatP= 2.96D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.56D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.674 Goal= None Shift= 0.000 RMSDP=3.65D-05 MaxDP=1.97D-03 OVMax= 5.77D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 3.65D-05 CP: 1.00D+00 E= -1559.44569149908 Delta-E= -0.000431397777 Rises=F Damp=F DIIS: error= 7.92D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1559.44569149908 IErMin= 2 ErrMin= 7.92D-05 ErrMax= 7.92D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.53D-06 BMatP= 2.96D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.126D+00 0.113D+01 Coeff: -0.126D+00 0.113D+01 Gap= 0.274 Goal= None Shift= 0.000 RMSDP=8.08D-06 MaxDP=4.46D-04 DE=-4.31D-04 OVMax= 2.09D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 6.77D-06 CP: 1.00D+00 1.12D+00 E= -1559.44571276084 Delta-E= -0.000021261761 Rises=F Damp=F DIIS: error= 2.23D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1559.44571276084 IErMin= 3 ErrMin= 2.23D-05 ErrMax= 2.23D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-06 BMatP= 8.53D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.427D-01 0.267D+00 0.775D+00 Coeff: -0.427D-01 0.267D+00 0.775D+00 Gap= 0.274 Goal= None Shift= 0.000 RMSDP=2.37D-06 MaxDP=1.63D-04 DE=-2.13D-05 OVMax= 4.84D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 2.15D-06 CP: 1.00D+00 1.13D+00 1.13D+00 E= -1559.44571374189 Delta-E= -0.000000981046 Rises=F Damp=F DIIS: error= 1.68D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1559.44571374189 IErMin= 4 ErrMin= 1.68D-05 ErrMax= 1.68D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.23D-07 BMatP= 1.20D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.597D-04-0.612D-01 0.421D+00 0.640D+00 Coeff: 0.597D-04-0.612D-01 0.421D+00 0.640D+00 Gap= 0.274 Goal= None Shift= 0.000 RMSDP=1.23D-06 MaxDP=1.02D-04 DE=-9.81D-07 OVMax= 2.81D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 9.33D-07 CP: 1.00D+00 1.14D+00 1.23D+00 8.00D-01 E= -1559.44571428850 Delta-E= -0.000000546605 Rises=F Damp=F DIIS: error= 3.77D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1559.44571428850 IErMin= 5 ErrMin= 3.77D-06 ErrMax= 3.77D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.86D-08 BMatP= 6.23D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.309D-02-0.444D-01 0.960D-01 0.246D+00 0.699D+00 Coeff: 0.309D-02-0.444D-01 0.960D-01 0.246D+00 0.699D+00 Gap= 0.274 Goal= None Shift= 0.000 RMSDP=4.47D-07 MaxDP=2.95D-05 DE=-5.47D-07 OVMax= 8.42D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 2.59D-07 CP: 1.00D+00 1.14D+00 1.27D+00 9.09D-01 9.63D-01 E= -1559.44571432394 Delta-E= -0.000000035449 Rises=F Damp=F DIIS: error= 1.20D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1559.44571432394 IErMin= 6 ErrMin= 1.20D-06 ErrMax= 1.20D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.22D-09 BMatP= 2.86D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.114D-02-0.818D-02-0.205D-01 0.337D-02 0.246D+00 0.778D+00 Coeff: 0.114D-02-0.818D-02-0.205D-01 0.337D-02 0.246D+00 0.778D+00 Gap= 0.274 Goal= None Shift= 0.000 RMSDP=1.89D-07 MaxDP=1.67D-05 DE=-3.54D-08 OVMax= 5.31D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.06D-07 CP: 1.00D+00 1.14D+00 1.28D+00 9.29D-01 1.08D+00 CP: 1.10D+00 E= -1559.44571432974 Delta-E= -0.000000005793 Rises=F Damp=F DIIS: error= 5.66D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1559.44571432974 IErMin= 7 ErrMin= 5.66D-07 ErrMax= 5.66D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.43D-10 BMatP= 3.22D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.175D-04 0.349D-02-0.211D-01-0.348D-01-0.946D-02 0.301D+00 Coeff-Com: 0.761D+00 Coeff: -0.175D-04 0.349D-02-0.211D-01-0.348D-01-0.946D-02 0.301D+00 Coeff: 0.761D+00 Gap= 0.274 Goal= None Shift= 0.000 RMSDP=7.69D-08 MaxDP=6.86D-06 DE=-5.79D-09 OVMax= 2.02D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 3.81D-08 CP: 1.00D+00 1.14D+00 1.29D+00 9.44D-01 1.12D+00 CP: 1.23D+00 9.84D-01 E= -1559.44571433063 Delta-E= -0.000000000889 Rises=F Damp=F DIIS: error= 3.19D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1559.44571433063 IErMin= 8 ErrMin= 3.19D-07 ErrMax= 3.19D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-10 BMatP= 5.43D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.179D-03 0.330D-02-0.949D-02-0.210D-01-0.409D-01 0.655D-01 Coeff-Com: 0.417D+00 0.586D+00 Coeff: -0.179D-03 0.330D-02-0.949D-02-0.210D-01-0.409D-01 0.655D-01 Coeff: 0.417D+00 0.586D+00 Gap= 0.274 Goal= None Shift= 0.000 RMSDP=2.44D-08 MaxDP=1.57D-06 DE=-8.89D-10 OVMax= 5.27D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.31D-08 CP: 1.00D+00 1.14D+00 1.29D+00 9.46D-01 1.13D+00 CP: 1.26D+00 1.10D+00 9.63D-01 E= -1559.44571433082 Delta-E= -0.000000000198 Rises=F Damp=F DIIS: error= 7.22D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1559.44571433082 IErMin= 9 ErrMin= 7.22D-08 ErrMax= 7.22D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.97D-12 BMatP= 1.39D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.541D-04 0.679D-03-0.590D-03-0.283D-02-0.127D-01-0.107D-01 Coeff-Com: 0.501D-01 0.192D+00 0.784D+00 Coeff: -0.541D-04 0.679D-03-0.590D-03-0.283D-02-0.127D-01-0.107D-01 Coeff: 0.501D-01 0.192D+00 0.784D+00 Gap= 0.274 Goal= None Shift= 0.000 RMSDP=7.34D-09 MaxDP=4.71D-07 DE=-1.98D-10 OVMax= 1.80D-06 Error on total polarization charges = 0.01174 SCF Done: E(RM062X) = -1559.44571433 A.U. after 9 cycles NFock= 9 Conv=0.73D-08 -V/T= 2.0037 KE= 1.553639709346D+03 PE=-8.764924318113D+03 EE= 3.098444351914D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.95 (included in total energy above) Leave Link 502 at Sun May 1 08:55:20 2016, MaxMem= 1073741824 cpu: 19340.8 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sun May 1 08:55:20 2016, MaxMem= 1073741824 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: 1 937 NBasis= 937 NAE= 97 NBE= 97 NFC= 0 NFV= 0 NROrb= 937 NOA= 97 NOB= 97 NVA= 840 NVB= 840 **** Warning!!: The largest alpha MO coefficient is 0.43640932D+02 Leave Link 801 at Sun May 1 08:55:20 2016, MaxMem= 1073741824 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Sun May 1 08:55:20 2016, MaxMem= 1073741824 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 Sun May 1 08:55:21 2016, MaxMem= 1073741824 cpu: 1.3 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Sun May 1 08:55:21 2016, MaxMem= 1073741824 cpu: 0.1 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Sun May 1 08:55:21 2016, MaxMem= 1073741824 cpu: 0.2 (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= 72010 NPrTT= 221433 LenC2= 62606 LenP2D= 133646. 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 = 264 Leave Link 701 at Sun May 1 08:56:20 2016, MaxMem= 1073741824 cpu: 236.4 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun May 1 08:56:20 2016, MaxMem= 1073741824 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 Sun May 1 09:16:43 2016, MaxMem= 1073741824 cpu: 4885.8 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 4.47567953D-01-9.88127942D-02 6.60858077D-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 -0.000166399 0.000186101 0.000029864 2 6 -0.000066305 0.000029407 -0.000012811 3 6 -0.000036647 0.000067504 -0.000021727 4 6 -0.000106055 0.000020754 -0.000027474 5 6 -0.000037192 0.000051351 -0.000040484 6 6 -0.000099054 0.000028420 -0.000041188 7 6 -0.000066082 0.000036647 -0.000053001 8 8 0.000125890 -0.000093341 0.000016585 9 14 0.000087132 -0.000119623 -0.000063343 10 1 -0.000024412 0.000080424 -0.000062676 11 6 -0.000012480 0.000191007 -0.000187687 12 6 0.000105125 0.000034990 0.000076307 13 6 -0.000000386 -0.000070754 0.000006158 14 6 0.000003768 -0.000088902 0.000023532 15 6 0.000005038 -0.000038591 0.000004961 16 6 0.000010124 -0.000070350 0.000047872 17 6 0.000007866 -0.000013317 0.000027791 18 6 0.000012131 -0.000034866 0.000045901 19 1 0.000000815 -0.000007357 0.000003142 20 1 0.000001874 -0.000006985 -0.000001989 21 1 0.000001102 -0.000004720 0.000004439 22 1 0.000000214 0.000001179 -0.000000688 23 1 0.000000373 -0.000000188 0.000003126 24 1 0.000089026 -0.000018576 0.000000594 25 1 0.000004775 0.000008730 0.000003994 26 6 0.000043746 -0.000015972 -0.000023625 27 6 0.000282944 -0.000045684 0.000101285 28 1 -0.000004931 0.000002446 -0.000004351 29 1 0.000004643 -0.000000037 -0.000007948 30 1 -0.000008908 0.000000547 0.000014092 31 1 -0.000051191 -0.000059463 0.000007096 32 1 0.000260484 -0.000066855 0.000084456 33 1 -0.000145482 0.000006919 -0.000056327 34 1 -0.000543715 0.000085956 -0.000048834 35 1 0.000109845 0.000138867 0.000404009 36 1 -0.000001324 0.000003500 -0.000003911 37 1 -0.000008145 0.000001666 -0.000001887 38 6 0.000023846 -0.000025774 -0.000024638 39 6 0.000027991 -0.000010280 0.000003353 40 6 0.000016932 -0.000025130 -0.000060295 41 6 0.000023827 0.000004583 0.000000732 42 1 0.000001215 0.000001810 0.000001857 43 6 0.000013450 -0.000011858 -0.000060905 44 1 0.000004477 -0.000001117 -0.000000820 45 6 0.000022841 0.000005594 -0.000033155 46 1 0.000002460 0.000002942 0.000000569 47 1 0.000001344 -0.000003291 -0.000005943 48 1 0.000001332 0.000000870 -0.000002301 49 1 -0.000000708 -0.000006535 -0.000001371 50 1 0.000082787 -0.000152648 -0.000062337 ------------------------------------------------------------------- Cartesian Forces: Max 0.000543715 RMS 0.000083845 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Sun May 1 09:16:43 2016, MaxMem= 1073741824 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 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 0.358610 1.705394 -0.118273 2 6 1.836259 0.772490 0.408972 3 6 2.149315 0.615544 1.755334 4 6 2.599991 0.106452 -0.545073 5 6 3.224915 -0.171845 2.141256 6 6 3.663019 -0.698030 -0.160725 7 6 3.981859 -0.832150 1.183546 8 8 -0.388186 0.850337 -1.362833 9 14 -1.208558 -0.583454 -1.336357 10 1 -0.536858 1.002918 0.777067 11 6 1.102384 2.860353 -1.451425 12 6 0.171960 3.189180 1.013374 13 6 -0.110758 -1.964515 -0.731111 14 6 0.525258 -2.804411 -1.646942 15 6 0.189014 -2.119923 0.626166 16 6 1.437167 -3.764748 -1.226993 17 6 1.101341 -3.073076 1.051275 18 6 1.727934 -3.895790 0.122670 19 1 0.310134 -2.706645 -2.705860 20 1 -0.287237 -1.477192 1.360296 21 1 1.920603 -4.407811 -1.951861 22 1 1.330546 -3.171522 2.104957 23 1 2.442856 -4.638902 0.453617 24 1 -0.889135 3.460960 0.954314 25 1 0.348143 2.869534 2.041324 26 6 0.911883 4.304118 -1.004942 27 6 1.045932 4.322016 0.520642 28 1 4.812634 -1.457656 1.484602 29 1 1.543607 1.095302 2.514999 30 1 2.347288 0.199033 -1.595670 31 1 1.625016 4.979221 -1.480191 32 1 -0.090809 4.649766 -1.276222 33 1 2.087955 4.137893 0.799788 34 1 2.170992 2.632327 -1.500014 35 1 0.675351 2.657813 -2.429836 36 1 3.464552 -0.278216 3.191774 37 1 4.237826 -1.225300 -0.911436 38 6 -2.746747 -0.437806 -0.282999 39 6 -3.317815 -1.559541 0.321398 40 6 -3.380846 0.795679 -0.112202 41 6 -4.482145 -1.454745 1.071458 42 1 -2.843883 -2.529600 0.213829 43 6 -4.543280 0.907295 0.636261 44 1 -2.957642 1.684795 -0.568422 45 6 -5.095625 -0.220523 1.229811 46 1 -4.908257 -2.335692 1.534973 47 1 -5.019294 1.872199 0.758606 48 1 -6.002116 -0.135761 1.815901 49 1 -1.557515 -0.865551 -2.744471 50 1 0.757280 5.287061 0.940263 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.36932 NET REACTION COORDINATE UP TO THIS POINT = 1.47955 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. Point Number 5 in REVERSE 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 May 1 09:16:45 2016, MaxMem= 1073741824 cpu: 7.1 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.352544 1.711138 -0.117591 2 6 0 1.829450 0.776102 0.407986 3 6 0 2.146342 0.620694 1.753719 4 6 0 2.590552 0.108032 -0.546951 5 6 0 3.221819 -0.167841 2.137939 6 6 0 3.654758 -0.695704 -0.164407 7 6 0 3.976522 -0.829118 1.179260 8 8 0 -0.381776 0.842215 -1.364427 9 14 0 -1.205926 -0.588186 -1.338382 10 1 0 -0.552546 1.017724 0.772115 11 6 0 1.082889 2.868177 -1.454353 12 6 0 0.183609 3.193209 1.021314 13 6 0 -0.110886 -1.970443 -0.731018 14 6 0 0.525508 -2.811677 -1.645244 15 6 0 0.189250 -2.122705 0.626501 16 6 0 1.438065 -3.770585 -1.223466 17 6 0 1.102123 -3.074485 1.053493 18 6 0 1.729016 -3.898745 0.126437 19 1 0 0.310277 -2.715992 -2.704336 20 1 0 -0.287153 -1.478602 1.359418 21 1 0 1.921866 -4.414826 -1.947054 22 1 0 1.331599 -3.170646 2.107332 23 1 0 2.444382 -4.640801 0.458792 24 1 0 -0.874785 3.476157 0.964596 25 1 0 0.358429 2.870859 2.048609 26 6 0 0.919862 4.311319 -0.996040 27 6 0 1.066962 4.318372 0.528570 28 1 0 4.807671 -1.454770 1.478975 29 1 0 1.544040 1.102409 2.514689 30 1 0 2.334376 0.198247 -1.596867 31 1 0 1.639293 4.978060 -1.473496 32 1 0 -0.079456 4.674123 -1.256425 33 1 0 2.108987 4.120140 0.798065 34 1 0 2.146571 2.624110 -1.525690 35 1 0 0.633956 2.676311 -2.424923 36 1 0 3.463321 -0.273658 3.188082 37 1 0 4.227759 -1.223552 -0.916086 38 6 0 -2.744529 -0.439776 -0.285052 39 6 0 -3.315499 -1.560363 0.321597 40 6 0 -3.379257 0.793785 -0.116777 41 6 0 -4.479980 -1.454457 1.071346 42 1 0 -2.841320 -2.530521 0.216033 43 6 0 -4.541767 0.906611 0.631400 44 1 0 -2.956335 1.682215 -0.574650 45 6 0 -5.093846 -0.220144 1.227252 46 1 0 -4.905843 -2.334644 1.536531 47 1 0 -5.018040 1.871641 0.751734 48 1 0 -6.000374 -0.134451 1.813152 49 1 0 -1.556004 -0.871831 -2.746017 50 1 0 0.793652 5.284642 0.955575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.825315 0.000000 3 C 2.812220 1.391248 0.000000 4 C 2.786212 1.391940 2.398589 0.000000 5 C 4.104962 2.412977 1.387827 2.771866 0.000000 6 C 4.086527 2.413627 2.772621 1.387396 2.401431 7 C 4.611717 2.789536 2.404478 2.403949 1.387778 8 O 1.687854 2.834668 4.020359 3.168916 5.125689 9 Si 3.034148 3.758270 4.718070 3.940093 5.645036 10 H 1.446232 2.421751 2.899168 3.527965 4.185316 11 C 1.912872 2.898696 4.058798 3.273351 5.166913 12 C 1.876747 2.987871 3.317615 4.215584 4.666286 13 C 3.760997 3.550457 4.240636 3.413460 4.752601 14 C 4.776975 4.334533 5.095216 3.741037 5.345319 15 C 3.908796 3.337827 3.553459 3.481297 3.911830 16 C 5.696543 4.846358 5.352441 4.102386 5.240286 17 C 4.983521 3.971486 3.903211 3.860733 3.757355 18 C 5.781436 4.684394 4.821570 4.153307 4.493801 19 H 5.127623 4.918247 5.863349 4.222449 6.198208 20 H 3.572842 3.235571 3.237965 3.799057 3.825843 21 H 6.583095 5.700920 6.253205 4.781597 6.034396 22 H 5.453498 4.325789 3.893984 4.402262 3.548339 23 H 6.712311 5.451931 5.426692 4.856367 4.840590 24 H 2.406815 3.861736 4.231264 5.063359 5.606927 25 H 2.457114 3.040322 2.889089 4.399150 4.176204 26 C 2.802582 3.911061 4.762997 4.545383 5.931586 27 C 2.779494 3.625411 4.042137 4.604893 5.230639 28 H 5.693869 3.872157 3.386104 3.385608 2.146007 29 H 2.952814 2.150845 1.083464 3.384910 2.137854 30 H 2.899096 2.146695 3.382343 1.084476 3.856210 31 H 3.763905 4.607883 5.445976 5.047826 6.482835 32 H 3.203568 4.648521 5.517737 5.336804 6.772351 33 H 3.118783 3.378298 3.627781 4.258871 4.628222 34 H 2.456582 2.693474 3.842941 2.736000 4.730045 35 H 2.516850 3.614606 4.896317 3.735117 5.967072 36 H 4.954172 3.391233 2.142824 3.854593 1.082737 37 H 4.926184 3.391705 3.855048 2.142387 3.384303 38 C 3.774431 4.783299 5.403869 5.369523 6.445319 39 C 4.934586 5.651286 6.053073 6.198335 6.926380 40 C 3.842900 5.235105 5.836177 6.024444 7.041497 41 C 5.898122 6.724906 6.977108 7.419750 7.881035 42 H 5.320126 5.725967 6.096836 6.086817 6.785105 43 C 5.016226 6.376469 6.787647 7.272978 7.981063 44 H 3.340422 4.968940 5.708366 5.766002 6.996459 45 C 5.933095 7.042424 7.307839 7.893382 8.365547 46 H 6.837770 7.504301 7.649478 8.154968 8.433008 47 H 5.442854 6.943089 7.341472 7.917548 8.600949 48 H 6.891555 8.006856 8.181855 8.912513 9.227971 49 H 4.150049 4.911692 6.015199 4.794784 6.868495 50 H 3.757153 4.658290 4.921302 5.681877 6.084698 6 7 8 9 10 6 C 0.000000 7 C 1.388082 0.000000 8 O 4.483175 5.315869 0.000000 9 Si 5.001603 5.766658 1.651045 0.000000 10 H 4.638353 4.908059 2.150530 2.731310 0.000000 11 C 4.580363 5.383217 2.501570 4.147116 3.325054 12 C 5.345882 5.530845 3.396850 4.668824 2.310142 13 C 4.015730 4.653890 2.895796 1.865111 3.373962 14 C 4.057391 4.880355 3.775308 2.834774 4.655120 15 C 3.830354 4.040091 3.616714 2.856927 3.230133 16 C 3.935762 4.568270 4.960808 4.139029 5.556328 17 C 3.695649 3.649611 4.836200 4.150884 4.423039 18 C 3.748672 3.947446 5.399521 4.660406 5.458396 19 H 4.660296 5.664271 3.864600 2.948264 5.174052 20 H 4.298096 4.316620 3.579731 2.985818 2.578177 21 H 4.473546 5.181964 5.769117 4.979633 6.559664 22 H 4.084507 3.652354 5.576004 4.998108 4.782807 23 H 4.173388 4.170786 6.432322 5.742671 6.410823 24 H 6.260658 6.489735 3.550360 4.683188 2.486922 25 H 5.337003 5.247494 4.038826 5.087623 2.427637 26 C 5.765549 6.363898 3.723527 5.351759 4.017727 27 C 5.684881 5.948578 4.214967 5.720651 3.684616 28 H 2.146180 1.082625 6.347553 6.697150 5.945149 29 H 3.855632 3.380996 4.338664 5.026588 2.727527 30 H 2.143479 3.385115 2.801108 3.635798 3.823341 31 H 6.161771 6.798755 4.604544 6.252729 5.052839 32 H 6.631131 7.257353 3.845332 5.382151 4.208092 33 H 5.148604 5.303598 4.650275 6.141774 4.087715 34 H 3.892157 4.752921 3.097369 4.646845 3.891736 35 H 5.060204 6.037459 2.349526 3.901626 3.792065 36 H 3.384368 2.146456 6.062613 6.510735 4.861249 37 H 1.082577 2.146899 5.071116 5.486981 5.542982 38 C 6.405539 6.889726 2.896748 1.870515 2.836670 39 C 7.040477 7.378609 4.149914 2.854987 3.805708 40 C 7.190147 7.643364 3.247132 2.850531 2.971629 41 C 8.262975 8.480278 5.291783 4.156518 4.650372 42 H 6.760941 7.092641 4.463470 2.977144 4.258845 43 C 8.389502 8.710576 4.614433 4.152384 3.993248 44 H 7.037710 7.579413 2.820940 2.966807 2.834348 45 C 8.871356 9.090915 5.481697 4.672671 4.728941 46 H 8.880495 9.016133 6.243010 5.000462 5.547423 47 H 9.091094 9.401011 5.199307 4.995152 4.546452 48 H 9.871541 10.021119 6.528362 5.755412 5.664812 49 H 5.817884 6.783692 2.495107 1.477987 4.117597 50 H 6.723454 6.896286 5.147737 6.614429 4.478001 11 12 13 14 15 11 C 0.000000 12 C 2.653918 0.000000 13 C 5.035927 5.460833 0.000000 14 C 5.710329 6.579216 1.395880 0.000000 15 C 5.480643 5.330558 1.398615 2.397619 0.000000 16 C 6.652264 7.423417 2.425338 1.389302 2.774423 17 C 6.450185 6.334720 2.423794 2.772135 1.386197 18 C 6.979084 7.313337 2.799789 2.401874 2.403177 19 H 5.774282 6.986785 2.151094 1.084968 3.385426 20 H 5.356193 4.707626 2.154739 3.386074 1.085816 21 H 7.347705 8.349547 3.403797 2.147322 3.857326 22 H 7.015329 6.557130 3.402570 3.854928 2.143829 23 H 7.867562 8.173079 3.882764 3.384485 3.384457 24 H 3.170717 1.097030 5.755354 6.950464 5.709093 25 H 3.577093 1.090782 5.602213 6.779652 5.194872 26 C 1.522921 2.421148 6.371281 7.163383 6.675560 27 C 2.456686 1.512978 6.520973 7.473703 6.501342 28 H 6.416095 6.572298 5.416843 5.471641 4.743696 29 H 4.368512 2.907298 4.766112 5.801941 3.975182 30 H 2.952128 4.522220 3.381156 3.511977 3.864162 31 H 2.182100 3.395407 7.203894 7.870833 7.545427 32 H 2.156771 2.729543 6.665380 7.520263 7.057938 33 H 2.773748 2.148516 6.660416 7.518461 6.533601 34 H 1.093653 3.265627 5.180495 5.673616 5.567341 35 H 1.086443 3.513766 5.001642 5.544157 5.704341 36 H 6.090138 5.241236 5.568966 6.199461 4.549749 37 H 5.188659 6.294159 4.406352 4.093956 4.415609 38 C 5.192200 4.845529 3.078620 4.262532 3.502890 39 C 6.489359 5.943888 3.397897 4.493059 3.562648 40 C 5.099310 4.443704 4.324407 5.530168 4.668257 41 C 7.483972 6.584251 4.754339 5.854641 4.737737 42 H 6.880083 6.523784 2.943784 3.857322 3.085313 43 C 6.311486 5.264004 5.455852 6.684762 5.617766 44 H 4.300664 3.832682 4.632812 5.784849 5.080836 45 C 7.408157 6.288475 5.632784 6.822347 5.647278 46 H 8.478186 7.531608 5.316581 6.312751 5.180062 47 H 6.563630 5.373673 6.406272 7.642637 6.564019 48 H 8.358527 7.066963 6.673060 7.855901 6.608535 49 H 4.756029 5.808923 2.712109 3.050803 3.998059 50 H 3.425013 2.179580 7.503269 8.508028 7.439246 16 17 18 19 20 16 C 0.000000 17 C 2.404570 0.000000 18 C 1.386837 1.389904 0.000000 19 H 2.139403 3.857047 3.380089 0.000000 20 H 3.860163 2.137877 3.382643 4.289773 0.000000 21 H 1.082908 3.387001 2.145436 2.461043 4.943070 22 H 3.386072 1.082813 2.147560 4.939834 2.458200 23 H 2.144748 2.146783 1.082985 4.273719 4.274566 24 H 7.915312 6.843024 7.865842 7.294391 5.005080 25 H 7.482036 6.073751 7.169434 7.335237 4.450794 26 C 8.101693 7.667066 8.325854 7.257615 6.366180 27 C 8.284840 7.411552 8.253547 7.778595 6.010727 28 H 4.901064 4.066399 4.156981 6.270352 5.096282 29 H 6.142565 4.447115 5.545224 6.583356 3.368907 30 H 4.085881 4.387895 4.485708 3.717022 4.292302 31 H 8.754530 8.456814 9.020283 7.904409 7.309245 32 H 8.580038 8.171460 8.870002 7.540699 6.688930 33 H 8.173143 7.269226 8.055928 7.888908 6.115759 34 H 6.440920 6.341690 6.741774 5.768698 5.574863 35 H 6.607008 6.737225 7.137223 5.409230 5.694996 36 H 5.982635 4.239854 5.052004 7.115284 4.343035 37 H 3.790020 4.132166 3.806209 4.557618 5.062351 38 C 5.428536 4.850785 5.669779 4.512863 3.134029 39 C 5.465224 4.726903 5.563564 4.861892 3.202286 40 C 6.727914 6.034551 6.940709 5.711975 4.111447 41 C 6.756765 5.812459 6.739364 6.228467 4.202781 42 H 4.682207 4.067921 4.771586 4.300641 2.989588 43 C 7.815055 6.919593 7.916384 6.913227 4.931631 44 H 7.033118 6.461279 7.320598 5.877971 4.566828 45 C 7.827996 6.824037 7.829135 7.133806 4.970461 46 H 7.065740 6.072589 6.961043 6.733371 4.700689 47 H 8.798717 7.874744 8.900062 7.834651 5.828781 48 H 8.818894 7.724398 8.761186 8.179019 5.886723 49 H 4.436822 5.133575 5.310796 2.624056 4.339672 50 H 9.335986 8.365390 9.268062 8.811285 6.860954 21 22 23 24 25 21 H 0.000000 22 H 4.281875 0.000000 23 H 2.472283 2.473323 0.000000 24 H 8.863779 7.096053 8.783946 0.000000 25 H 8.455227 6.119664 7.956365 1.749939 0.000000 26 C 8.834820 8.110502 9.196801 2.786099 3.414677 27 C 9.117474 7.658192 9.064708 2.160978 2.215363 28 H 5.369122 3.927103 4.095937 7.541149 6.231476 29 H 7.105617 4.297682 6.166181 3.726685 2.179522 30 H 4.644699 5.106475 5.258727 5.253999 4.933226 31 H 9.409060 8.906088 9.844002 3.810589 4.299550 32 H 9.332269 8.651377 9.802016 2.645866 3.790350 33 H 8.967516 7.448092 8.773921 3.057015 2.487773 34 H 7.055116 6.887831 7.536961 4.007006 4.004241 35 H 7.222970 7.430676 8.070537 3.795378 4.486230 36 H 6.774583 3.755636 5.249685 6.150136 4.563632 37 H 4.069922 4.617356 4.092470 7.187502 6.365951 38 C 6.351261 5.458569 6.717642 4.515760 5.102413 39 C 6.381593 5.232339 6.533311 5.633566 6.009663 40 C 7.653852 6.546414 7.986287 3.825816 4.793061 41 C 7.671907 6.147603 7.646882 6.108992 6.563048 42 H 5.560351 4.626016 5.696566 6.364573 6.540003 43 C 8.760403 7.300604 8.922435 4.490027 5.466138 44 H 7.928068 7.009256 8.379516 3.149660 4.391130 45 C 8.768797 7.125051 8.772550 5.615345 6.321094 46 H 7.942300 6.319050 7.778540 7.095206 7.421054 47 H 9.745020 8.220718 9.908857 4.448184 5.620208 48 H 9.758209 7.941212 9.667232 6.326784 7.037165 49 H 5.028592 6.097360 6.362313 5.756536 6.376615 50 H 10.187139 8.550311 10.074032 2.460565 2.685236 26 27 28 29 30 26 C 0.000000 27 C 1.531707 0.000000 28 H 7.381635 6.944446 0.000000 29 H 4.797074 3.809815 4.273541 0.000000 30 H 4.390809 4.806168 4.279072 4.283344 0.000000 31 H 1.090911 2.184266 7.754805 5.561956 4.831664 32 H 1.094560 2.151056 8.302393 5.441891 5.096660 33 H 2.160874 1.094412 6.231064 3.517480 4.600842 34 H 2.152212 2.873336 5.722475 4.359275 2.434163 35 H 2.190137 3.406902 7.051676 5.263572 3.117355 36 H 6.708060 5.822566 2.474540 2.455740 4.938921 37 H 6.448517 6.541451 2.475091 4.937880 2.463711 38 C 6.042033 6.150562 7.821619 5.348711 5.284241 39 C 7.358743 7.335416 8.205885 5.959457 6.220474 40 C 5.623929 5.710346 8.638762 5.590950 5.932195 41 C 8.165571 8.024259 9.296592 6.701464 7.502415 42 H 7.901038 7.891748 7.826834 6.141123 6.125407 43 C 6.638523 6.565708 9.680210 6.373551 7.262802 44 H 4.702623 4.934910 8.621939 5.489405 5.589161 45 C 7.851234 7.683869 9.981368 6.889715 7.957963 46 H 9.193562 8.997389 9.753452 7.373677 8.285800 47 H 6.653227 6.562282 10.398965 6.838173 7.897733 48 H 8.691726 8.451332 10.893518 7.677249 9.011491 49 H 6.004780 6.673911 7.660726 6.417393 4.195315 50 H 2.184511 1.091196 7.861677 4.526035 5.895779 31 32 33 34 35 31 H 0.000000 32 H 1.758861 0.000000 33 H 2.473181 3.052393 0.000000 34 H 2.408555 3.038132 2.763938 0.000000 35 H 2.685882 2.421900 3.827272 1.760496 0.000000 36 H 7.255200 7.535611 5.181878 5.687753 6.943590 37 H 6.743208 7.310984 5.998546 4.416725 5.513704 38 C 7.069882 5.847917 6.747043 5.903341 5.069833 39 C 8.397815 7.199371 7.868938 7.124359 6.410224 40 C 6.673432 5.219628 6.482468 5.989148 4.997732 41 C 9.235745 7.895735 8.635120 8.203077 7.445770 42 H 8.905571 7.855121 8.311173 7.381252 6.794358 43 C 7.694984 6.137609 7.388306 7.234410 6.265865 44 H 5.726283 4.206277 5.786649 5.275537 4.159559 45 C 8.924714 7.434152 8.420396 8.251794 7.384819 46 H 10.265218 8.956418 9.561245 9.148933 8.455304 47 H 7.676038 6.022975 7.473446 7.555429 6.533277 48 H 9.762393 8.222041 9.213776 9.226604 8.359186 49 H 6.786049 5.929307 7.135296 5.236398 4.181906 50 H 2.590268 2.455197 1.763797 3.881430 4.272782 36 37 38 39 40 36 H 0.000000 37 H 4.281454 0.000000 38 C 7.115311 7.044523 0.000000 39 C 7.471596 7.651538 1.396333 0.000000 40 C 7.673487 7.910451 1.397450 2.395464 0.000000 41 C 8.304872 8.934647 2.425115 1.389013 2.770888 42 H 7.326323 7.277482 2.152132 1.084986 3.383954 43 C 8.485934 9.156248 2.425429 2.772304 1.387057 44 H 7.693866 7.757014 2.152109 3.383278 1.085274 45 C 8.779113 9.617330 2.802605 2.403938 2.402973 46 H 8.776001 9.522213 3.402935 2.145873 3.853694 47 H 9.081386 9.891746 3.403883 3.855167 2.145156 48 H 9.564064 10.641878 3.885384 3.386224 3.384745 49 H 7.795189 6.076534 2.766878 3.602798 3.607136 50 H 6.557890 7.592944 6.843014 8.008817 6.223416 41 42 43 44 45 41 C 0.000000 42 H 2.138850 0.000000 43 C 2.402501 3.857191 0.000000 44 H 3.856100 4.287838 2.137688 0.000000 45 C 1.387324 3.381461 1.389031 3.381534 0.000000 46 H 1.082814 2.458523 3.384900 4.938909 2.145253 47 H 3.384462 4.940052 1.082866 2.458821 2.146491 48 H 2.145761 4.274524 2.146597 4.274113 1.082781 49 H 4.843692 3.630018 4.846089 3.633032 5.359841 50 H 8.558040 8.650822 6.909337 5.420468 8.064683 46 47 48 49 50 46 H 0.000000 47 H 4.280342 0.000000 48 H 2.472927 2.473053 0.000000 49 H 5.630405 5.634412 6.409538 0.000000 50 H 9.532852 6.742840 8.732742 7.558097 0.000000 Symmetry turned off by external request. Stoichiometry C22H25OPSi Framework group C1[X(C22H25OPSi)] Deg. of freedom 144 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306850 0.1941885 0.1288384 Leave Link 202 at Sun May 1 09:16:46 2016, MaxMem= 1073741824 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. 937 basis functions, 1511 primitive gaussians, 1062 cartesian basis functions 97 alpha electrons 97 beta electrons nuclear repulsion energy 2553.3279019227 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= 50 NActive= 50 NUniq= 50 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= -0.0044334549 Hartrees. Nuclear repulsion after empirical dispersion term = 2553.3234684678 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= 50. 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 : 1,4-Dioxane, Eps= 2.079130 Eps(inf)= 1.922800 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 50 GePol: Total number of spheres = 50 GePol: Number of exposed spheres = 49 ( 98.00%) GePol: Number of points = 3825 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.26D-11 GePol: Maximum weight of points = 0.20664 GePol: Number of points with low weight = 262 GePol: Fraction of low-weight points (<1% of avg) = 6.85% GePol: Cavity surface area = 410.225 Ang**2 GePol: Cavity volume = 527.194 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0094713444 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2553.3139971234 Hartrees. Leave Link 301 at Sun May 1 09:16:46 2016, MaxMem= 1073741824 cpu: 0.6 (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= 72010 NPrTT= 221433 LenC2= 62601 LenP2D= 133640. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 937 RedAO= T EigKep= 5.85D-06 NBF= 937 NBsUse= 937 1.00D-06 EigRej= -1.00D+00 NBFU= 937 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= 1043 1043 1043 1043 1043 MxSgAt= 50 MxSgA2= 50. Leave Link 302 at Sun May 1 09:16:51 2016, MaxMem= 1073741824 cpu: 18.8 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun May 1 09:16:51 2016, MaxMem= 1073741824 cpu: 1.2 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "red1_m1IRC2r_H25C22OSiP_m062xdef2tzvp_373diosmd.chk" B after Tr= 0.000083 0.000137 0.000072 Rot= 1.000000 -0.000025 -0.000022 0.000052 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= -1558.86187007076 Leave Link 401 at Sun May 1 09:17:16 2016, MaxMem= 1073741824 cpu: 100.1 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 3402318 IEndB= 3402318 NGot= 1073741824 MDV= 1071472637 LenX= 1071472637 LenY= 1070343731 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= 43891875. Iteration 1 A*A^-1 deviation from unit magnitude is 9.77D-15 for 774. Iteration 1 A*A^-1 deviation from orthogonality is 7.17D-15 for 3766 3573. Iteration 1 A^-1*A deviation from unit magnitude is 1.07D-14 for 2302. Iteration 1 A^-1*A deviation from orthogonality is 1.73D-13 for 2924 2920. E= -1559.44534847537 DIIS: error= 4.17D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1559.44534847537 IErMin= 1 ErrMin= 4.17D-04 ErrMax= 4.17D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.95D-04 BMatP= 2.95D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.17D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.675 Goal= None Shift= 0.000 RMSDP=3.70D-05 MaxDP=1.99D-03 OVMax= 6.07D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 3.70D-05 CP: 1.00D+00 E= -1559.44578229116 Delta-E= -0.000433815788 Rises=F Damp=F DIIS: error= 8.04D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1559.44578229116 IErMin= 2 ErrMin= 8.04D-05 ErrMax= 8.04D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.63D-06 BMatP= 2.95D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.125D+00 0.113D+01 Coeff: -0.125D+00 0.113D+01 Gap= 0.275 Goal= None Shift= 0.000 RMSDP=8.31D-06 MaxDP=4.64D-04 DE=-4.34D-04 OVMax= 2.24D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 7.00D-06 CP: 1.00D+00 1.12D+00 E= -1559.44580398092 Delta-E= -0.000021689762 Rises=F Damp=F DIIS: error= 2.38D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1559.44580398092 IErMin= 3 ErrMin= 2.38D-05 ErrMax= 2.38D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-06 BMatP= 8.63D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.447D-01 0.282D+00 0.762D+00 Coeff: -0.447D-01 0.282D+00 0.762D+00 Gap= 0.275 Goal= None Shift= 0.000 RMSDP=2.47D-06 MaxDP=1.71D-04 DE=-2.17D-05 OVMax= 4.92D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 2.25D-06 CP: 1.00D+00 1.13D+00 1.13D+00 E= -1559.44580504328 Delta-E= -0.000001062362 Rises=F Damp=F DIIS: error= 1.76D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1559.44580504328 IErMin= 4 ErrMin= 1.76D-05 ErrMax= 1.76D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.66D-07 BMatP= 1.33D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.115D-03-0.611D-01 0.416D+00 0.645D+00 Coeff: -0.115D-03-0.611D-01 0.416D+00 0.645D+00 Gap= 0.275 Goal= None Shift= 0.000 RMSDP=1.29D-06 MaxDP=1.06D-04 DE=-1.06D-06 OVMax= 3.14D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 9.84D-07 CP: 1.00D+00 1.14D+00 1.23D+00 8.10D-01 E= -1559.44580563752 Delta-E= -0.000000594238 Rises=F Damp=F DIIS: error= 3.74D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1559.44580563752 IErMin= 5 ErrMin= 3.74D-06 ErrMax= 3.74D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.93D-08 BMatP= 6.66D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.320D-02-0.447D-01 0.866D-01 0.239D+00 0.716D+00 Coeff: 0.320D-02-0.447D-01 0.866D-01 0.239D+00 0.716D+00 Gap= 0.275 Goal= None Shift= 0.000 RMSDP=4.82D-07 MaxDP=3.28D-05 DE=-5.94D-07 OVMax= 9.52D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 2.73D-07 CP: 1.00D+00 1.14D+00 1.27D+00 9.23D-01 9.66D-01 E= -1559.44580567658 Delta-E= -0.000000039063 Rises=F Damp=F DIIS: error= 1.32D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1559.44580567658 IErMin= 6 ErrMin= 1.32D-06 ErrMax= 1.32D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.41D-09 BMatP= 2.93D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.119D-02-0.837D-02-0.224D-01 0.231D-02 0.250D+00 0.778D+00 Coeff: 0.119D-02-0.837D-02-0.224D-01 0.231D-02 0.250D+00 0.778D+00 Gap= 0.275 Goal= None Shift= 0.000 RMSDP=2.01D-07 MaxDP=1.75D-05 DE=-3.91D-08 OVMax= 5.47D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.12D-07 CP: 1.00D+00 1.14D+00 1.29D+00 9.43D-01 1.08D+00 CP: 1.10D+00 E= -1559.44580568278 Delta-E= -0.000000006199 Rises=F Damp=F DIIS: error= 6.41D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1559.44580568278 IErMin= 7 ErrMin= 6.41D-07 ErrMax= 6.41D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.50D-10 BMatP= 3.41D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.702D-06 0.351D-02-0.217D-01-0.351D-01-0.752D-02 0.321D+00 Coeff-Com: 0.740D+00 Coeff: 0.702D-06 0.351D-02-0.217D-01-0.351D-01-0.752D-02 0.321D+00 Coeff: 0.740D+00 Gap= 0.275 Goal= None Shift= 0.000 RMSDP=8.07D-08 MaxDP=6.98D-06 DE=-6.20D-09 OVMax= 2.14D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 4.03D-08 CP: 1.00D+00 1.14D+00 1.29D+00 9.59D-01 1.12D+00 CP: 1.23D+00 9.70D-01 E= -1559.44580568357 Delta-E= -0.000000000784 Rises=F Damp=F DIIS: error= 3.16D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1559.44580568357 IErMin= 8 ErrMin= 3.16D-07 ErrMax= 3.16D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.50D-10 BMatP= 6.50D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.181D-03 0.337D-02-0.939D-02-0.209D-01-0.411D-01 0.714D-01 Coeff-Com: 0.401D+00 0.595D+00 Coeff: -0.181D-03 0.337D-02-0.939D-02-0.209D-01-0.411D-01 0.714D-01 Coeff: 0.401D+00 0.595D+00 Gap= 0.275 Goal= None Shift= 0.000 RMSDP=2.59D-08 MaxDP=1.61D-06 DE=-7.84D-10 OVMax= 5.64D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.35D-08 CP: 1.00D+00 1.14D+00 1.29D+00 9.62D-01 1.13D+00 CP: 1.26D+00 1.09D+00 9.65D-01 E= -1559.44580568362 Delta-E= -0.000000000056 Rises=F Damp=F DIIS: error= 7.22D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1559.44580568362 IErMin= 9 ErrMin= 7.22D-08 ErrMax= 7.22D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.30D-12 BMatP= 1.50D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.573D-04 0.725D-03-0.620D-03-0.296D-02-0.131D-01-0.993D-02 Coeff-Com: 0.518D-01 0.195D+00 0.779D+00 Coeff: -0.573D-04 0.725D-03-0.620D-03-0.296D-02-0.131D-01-0.993D-02 Coeff: 0.518D-01 0.195D+00 0.779D+00 Gap= 0.275 Goal= None Shift= 0.000 RMSDP=7.54D-09 MaxDP=4.93D-07 DE=-5.64D-11 OVMax= 1.74D-06 Error on total polarization charges = 0.01174 SCF Done: E(RM062X) = -1559.44580568 A.U. after 9 cycles NFock= 9 Conv=0.75D-08 -V/T= 2.0037 KE= 1.553640421211D+03 PE=-8.764776619432D+03 EE= 3.098376395414D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.94 (included in total energy above) Leave Link 502 at Sun May 1 10:38:03 2016, MaxMem= 1073741824 cpu: 19365.4 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sun May 1 10:38:03 2016, MaxMem= 1073741824 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: 1 937 NBasis= 937 NAE= 97 NBE= 97 NFC= 0 NFV= 0 NROrb= 937 NOA= 97 NOB= 97 NVA= 840 NVB= 840 **** Warning!!: The largest alpha MO coefficient is 0.40565558D+02 Leave Link 801 at Sun May 1 10:38:03 2016, MaxMem= 1073741824 cpu: 0.2 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Sun May 1 10:38:03 2016, MaxMem= 1073741824 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 Sun May 1 10:38:04 2016, MaxMem= 1073741824 cpu: 1.2 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Sun May 1 10:38:04 2016, MaxMem= 1073741824 cpu: 0.1 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Sun May 1 10:38:04 2016, MaxMem= 1073741824 cpu: 0.1 (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= 72010 NPrTT= 221433 LenC2= 62601 LenP2D= 133640. 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 = 266 Leave Link 701 at Sun May 1 10:39:03 2016, MaxMem= 1073741824 cpu: 236.6 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun May 1 10:39:03 2016, MaxMem= 1073741824 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 Sun May 1 10:59:26 2016, MaxMem= 1073741824 cpu: 4883.9 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 4.54825381D-01-8.95981255D-02 6.59807291D-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 -0.000239040 0.000250308 0.000056749 2 6 -0.000091913 0.000039674 -0.000011014 3 6 -0.000050864 0.000088759 -0.000026924 4 6 -0.000146139 0.000028213 -0.000033445 5 6 -0.000051525 0.000066903 -0.000051920 6 6 -0.000132640 0.000040350 -0.000053050 7 6 -0.000088809 0.000050772 -0.000070000 8 8 0.000171218 -0.000142322 0.000024217 9 14 0.000121245 -0.000161999 -0.000083197 10 1 -0.000026412 0.000094695 -0.000084390 11 6 -0.000112834 0.000210757 -0.000164182 12 6 0.000158231 0.000037741 0.000107716 13 6 -0.000001210 -0.000096900 0.000006253 14 6 0.000007091 -0.000118187 0.000029041 15 6 0.000005256 -0.000052603 0.000005083 16 6 0.000017410 -0.000092514 0.000059993 17 6 0.000012156 -0.000021759 0.000034736 18 6 0.000019577 -0.000046513 0.000058518 19 1 0.000001224 -0.000008539 0.000003745 20 1 0.000002029 -0.000007717 -0.000003964 21 1 0.000001664 -0.000005000 0.000005140 22 1 0.000000301 0.000000985 -0.000001115 23 1 0.000000832 -0.000000002 0.000003313 24 1 0.000080509 -0.000018683 -0.000003352 25 1 0.000010087 0.000010220 0.000010253 26 6 0.000071438 0.000016279 0.000027779 27 6 0.000372578 -0.000055621 0.000116894 28 1 -0.000005776 0.000003144 -0.000005263 29 1 0.000005402 -0.000000906 -0.000010670 30 1 -0.000009525 0.000001927 0.000017118 31 1 -0.000044651 -0.000056774 0.000005821 32 1 0.000232158 -0.000048388 0.000079100 33 1 -0.000136000 0.000006393 -0.000042723 34 1 -0.000497152 0.000071750 -0.000067836 35 1 0.000065554 0.000135077 0.000369397 36 1 -0.000001924 0.000003918 -0.000005647 37 1 -0.000009693 0.000002543 -0.000001801 38 6 0.000036315 -0.000032445 -0.000032476 39 6 0.000036658 -0.000013735 0.000002522 40 6 0.000025889 -0.000031200 -0.000073374 41 6 0.000032844 0.000005466 -0.000003881 42 1 0.000001689 0.000001095 0.000001746 43 6 0.000023733 -0.000012530 -0.000078043 44 1 0.000010435 0.000004249 0.000001715 45 6 0.000030322 0.000006614 -0.000044035 46 1 0.000002358 0.000002246 0.000000374 47 1 0.000001885 -0.000002703 -0.000006542 48 1 0.000001675 0.000000826 -0.000003004 49 1 -0.000000795 -0.000007572 -0.000001366 50 1 0.000087135 -0.000146292 -0.000064008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000497152 RMS 0.000090527 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Sun May 1 10:59:26 2016, MaxMem= 1073741824 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 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 0.352544 1.711138 -0.117591 2 6 1.829450 0.776102 0.407986 3 6 2.146342 0.620694 1.753719 4 6 2.590552 0.108032 -0.546951 5 6 3.221819 -0.167841 2.137939 6 6 3.654758 -0.695704 -0.164407 7 6 3.976522 -0.829118 1.179260 8 8 -0.381776 0.842215 -1.364427 9 14 -1.205926 -0.588186 -1.338382 10 1 -0.552546 1.017724 0.772115 11 6 1.082889 2.868177 -1.454353 12 6 0.183609 3.193209 1.021314 13 6 -0.110886 -1.970443 -0.731018 14 6 0.525508 -2.811677 -1.645244 15 6 0.189250 -2.122705 0.626501 16 6 1.438065 -3.770585 -1.223466 17 6 1.102123 -3.074485 1.053493 18 6 1.729016 -3.898745 0.126437 19 1 0.310277 -2.715992 -2.704336 20 1 -0.287153 -1.478602 1.359418 21 1 1.921866 -4.414826 -1.947054 22 1 1.331599 -3.170646 2.107332 23 1 2.444382 -4.640801 0.458792 24 1 -0.874785 3.476157 0.964596 25 1 0.358429 2.870859 2.048609 26 6 0.919862 4.311319 -0.996040 27 6 1.066962 4.318372 0.528570 28 1 4.807671 -1.454770 1.478975 29 1 1.544040 1.102409 2.514689 30 1 2.334376 0.198247 -1.596867 31 1 1.639293 4.978060 -1.473496 32 1 -0.079456 4.674123 -1.256425 33 1 2.108987 4.120140 0.798065 34 1 2.146571 2.624110 -1.525690 35 1 0.633956 2.676311 -2.424923 36 1 3.463321 -0.273658 3.188082 37 1 4.227759 -1.223552 -0.916086 38 6 -2.744529 -0.439776 -0.285052 39 6 -3.315499 -1.560363 0.321597 40 6 -3.379257 0.793785 -0.116777 41 6 -4.479980 -1.454457 1.071346 42 1 -2.841320 -2.530521 0.216033 43 6 -4.541767 0.906611 0.631400 44 1 -2.956335 1.682215 -0.574650 45 6 -5.093846 -0.220144 1.227252 46 1 -4.905843 -2.334644 1.536531 47 1 -5.018040 1.871641 0.751734 48 1 -6.000374 -0.134451 1.813152 49 1 -1.556004 -0.871831 -2.746017 50 1 0.793652 5.284642 0.955575 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.36954 NET REACTION COORDINATE UP TO THIS POINT = 1.84909 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. Point Number 6 in REVERSE 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 Sun May 1 10:59:26 2016, MaxMem= 1073741824 cpu: 1.2 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.346548 1.716962 -0.116701 2 6 0 1.822648 0.779651 0.407171 3 6 0 2.143279 0.625683 1.752270 4 6 0 2.581275 0.109723 -0.548646 5 6 0 3.218624 -0.163993 2.134818 6 6 0 3.646687 -0.693219 -0.167892 7 6 0 3.971227 -0.826078 1.175180 8 8 0 -0.374829 0.833743 -1.365848 9 14 0 -1.203147 -0.592895 -1.340373 10 1 0 -0.569023 1.033461 0.766653 11 6 0 1.062229 2.876042 -1.457380 12 6 0 0.195264 3.197192 1.029156 13 6 0 -0.111042 -1.976506 -0.730989 14 6 0 0.525887 -2.818858 -1.643685 15 6 0 0.189424 -2.125742 0.626753 16 6 0 1.439195 -3.776266 -1.220164 17 6 0 1.102946 -3.076073 1.055549 18 6 0 1.730282 -3.901679 0.129968 19 1 0 0.310604 -2.725111 -2.702944 20 1 0 -0.287245 -1.480417 1.358505 21 1 0 1.923497 -4.421500 -1.942540 22 1 0 1.332663 -3.170053 2.109537 23 1 0 2.446182 -4.642620 0.463656 24 1 0 -0.860480 3.490558 0.974247 25 1 0 0.368599 2.872882 2.056039 26 6 0 0.927451 4.318230 -0.987543 27 6 0 1.087372 4.314834 0.535930 28 1 0 4.802753 -1.451862 1.473572 29 1 0 1.544272 1.109237 2.514494 30 1 0 2.321727 0.197698 -1.597858 31 1 0 1.653189 4.976219 -1.467546 32 1 0 -0.068112 4.698320 -1.237031 33 1 0 2.129130 4.103372 0.796160 34 1 0 2.120322 2.615547 -1.553591 35 1 0 0.589600 2.695115 -2.418986 36 1 0 3.461872 -0.269390 3.184591 37 1 0 4.218031 -1.221489 -0.920525 38 6 0 -2.742107 -0.441568 -0.286945 39 6 0 -3.313250 -1.561110 0.321514 40 6 0 -3.377226 0.792130 -0.120747 41 6 0 -4.477936 -1.454164 1.070874 42 1 0 -2.838991 -2.531410 0.217653 43 6 0 -4.539946 0.906074 0.626956 44 1 0 -2.954182 1.680041 -0.579604 45 6 0 -5.092045 -0.219732 1.224621 46 1 0 -4.903726 -2.333673 1.537407 47 1 0 -5.016316 1.871265 0.745596 48 1 0 -5.998686 -0.133166 1.810218 49 1 0 -1.554635 -0.878039 -2.747475 50 1 0 0.828824 5.282137 0.969581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.825340 0.000000 3 C 2.812861 1.391331 0.000000 4 C 2.786360 1.392087 2.398389 0.000000 5 C 4.105624 2.413292 1.387912 2.771663 0.000000 6 C 4.086870 2.413952 2.772500 1.387369 2.401206 7 C 4.612408 2.790089 2.404587 2.404011 1.387686 8 O 1.691399 2.824080 4.013330 3.151282 5.114983 9 Si 3.038810 3.754094 4.716772 3.929676 5.640298 10 H 1.444215 2.431817 2.914499 3.536620 4.201433 11 C 1.911305 2.906826 4.066280 3.284176 5.176460 12 C 1.878019 2.979890 3.306102 4.208915 4.654112 13 C 3.772062 3.554008 4.244989 3.410891 4.752340 14 C 4.789312 4.340146 5.100326 3.741700 5.345673 15 C 3.917114 3.340201 3.557341 3.478479 3.911364 16 C 5.708508 4.853003 5.358008 4.105629 5.241258 17 C 4.991943 3.975547 3.907775 3.861113 3.757808 18 C 5.791778 4.690440 4.826949 4.156447 4.494984 19 H 5.140229 4.923662 5.868172 4.222941 6.198374 20 H 3.577871 3.234903 3.240086 3.793966 3.824493 21 H 6.595542 5.708177 6.258912 4.786188 6.035608 22 H 5.459989 4.328776 3.897737 4.402488 3.548786 23 H 6.722318 5.458297 5.432061 4.860840 4.842267 24 H 2.406808 3.856133 4.223197 5.059143 5.598371 25 H 2.461186 3.035562 2.879525 4.394925 4.165508 26 C 2.803998 3.907447 4.756019 4.543049 5.923592 27 C 2.779152 3.613133 4.025452 4.592495 5.211389 28 H 5.694575 3.872711 3.386247 3.385687 2.146001 29 H 2.954159 2.151030 1.083337 3.384853 2.137457 30 H 2.898849 2.146601 3.382067 1.084413 3.855920 31 H 3.762293 4.599398 5.434572 5.038701 6.469111 32 H 3.211787 4.651273 5.514757 5.343065 6.768611 33 H 3.115424 3.360411 3.606753 4.238180 4.603195 34 H 2.453239 2.702538 3.858601 2.738895 4.747259 35 H 2.513240 3.629955 4.908752 3.761541 5.985265 36 H 4.954732 3.391402 2.142752 3.854379 1.082729 37 H 4.926359 3.391932 3.854929 2.142286 3.384114 38 C 3.772005 4.775998 5.400409 5.358246 6.439899 39 C 4.932739 5.644816 6.050028 6.188238 6.921372 40 C 3.836902 5.226618 5.831969 6.012696 7.036119 41 C 5.894236 6.717722 6.973561 7.409525 7.876138 42 H 5.320537 5.721007 6.094694 6.078000 6.780478 43 C 5.008831 6.367644 6.783100 7.261405 7.975844 44 H 3.333236 4.960094 5.703807 5.753967 6.990857 45 C 5.926906 7.034199 7.303632 7.882439 8.360549 46 H 6.834405 7.497621 7.646191 8.145369 8.428344 47 H 5.433937 6.933800 7.336530 7.905788 8.595723 48 H 6.884619 7.998440 8.177457 8.901627 9.223076 49 H 4.155658 4.909762 6.015268 4.787094 6.865176 50 H 3.758067 4.645036 4.901322 5.668329 6.060466 6 7 8 9 10 6 C 0.000000 7 C 1.388100 0.000000 8 O 4.465345 5.300947 0.000000 9 Si 4.990557 5.758170 1.649865 0.000000 10 H 4.650484 4.923276 2.150619 2.736185 0.000000 11 C 4.591494 5.394287 2.498899 4.144772 3.316988 12 C 5.336716 5.519594 3.412762 4.683479 2.309713 13 C 4.010540 4.649935 2.893118 1.865053 3.393020 14 C 4.054096 4.877247 3.772265 2.834867 4.674283 15 C 3.825735 4.036327 3.612117 2.856301 3.251980 16 C 3.935159 4.566451 4.956217 4.138872 5.577979 17 C 3.693971 3.647441 4.830491 4.150263 4.446033 18 C 3.749073 3.946343 5.393810 4.659931 5.481585 19 H 4.656664 5.660948 3.863041 2.948624 5.190252 20 H 4.292480 4.312349 3.575628 2.985049 2.597936 21 H 4.474241 5.180776 5.764760 4.979631 6.580956 22 H 4.083638 3.650926 5.569939 4.997395 4.805130 23 H 4.175863 4.171094 6.426176 5.742159 6.434373 24 H 6.254840 6.482215 3.573593 4.706323 2.483016 25 H 5.329991 5.238048 4.052171 5.100746 2.434156 26 C 5.760268 6.356559 3.739077 5.364986 4.013271 27 C 5.667985 5.929101 4.227622 5.731736 3.682972 28 H 2.146260 1.082626 6.331955 6.687821 5.960918 29 H 3.855410 3.380727 4.337730 5.030463 2.743483 30 H 2.143374 3.385072 2.780252 3.621612 3.826990 31 H 6.148631 6.784096 4.613384 6.260180 5.047297 32 H 6.634115 7.256307 3.878869 5.412572 4.206763 33 H 5.122466 5.276026 4.651297 6.141967 4.087205 34 H 3.898446 4.766217 3.071783 4.624392 3.888329 35 H 5.088616 6.062362 2.346045 3.897224 3.775156 36 H 3.384218 2.146410 6.053402 6.507100 4.877700 37 H 1.082571 2.146914 5.051402 5.473625 5.554031 38 C 6.394856 6.881461 2.897319 1.871099 2.829855 39 C 7.030894 7.371067 4.149317 2.855144 3.802727 40 C 7.179403 7.635299 3.250599 2.851737 2.954949 41 C 8.253671 8.473118 5.292223 4.156940 4.643321 42 H 6.752156 7.085485 4.461370 2.976789 4.261744 43 C 8.379169 8.702928 4.617867 4.153495 3.975421 44 H 7.026616 7.571076 2.826210 2.968355 2.814153 45 C 8.861642 9.083666 5.483836 4.673540 4.715713 46 H 8.871792 9.009376 6.242781 5.000621 5.542680 47 H 9.080675 9.393409 5.203658 4.996360 4.525569 48 H 9.862038 10.014119 6.530703 5.756281 5.650778 49 H 5.808800 6.776804 2.496203 1.478102 4.119995 50 H 6.703661 6.872209 5.166354 6.631801 4.477320 11 12 13 14 15 11 C 0.000000 12 C 2.652852 0.000000 13 C 5.044941 5.473490 0.000000 14 C 5.723133 6.591377 1.395797 0.000000 15 C 5.488464 5.338125 1.398576 2.397604 0.000000 16 C 6.667201 7.432087 2.425213 1.389291 2.774393 17 C 6.460970 6.338646 2.423744 2.772187 1.386188 18 C 6.993101 7.318387 2.799645 2.401856 2.403121 19 H 5.786992 7.001110 2.151000 1.084973 3.385382 20 H 5.359946 4.713949 2.154795 3.386112 1.085872 21 H 7.364188 8.358362 3.403703 2.147344 3.857302 22 H 7.025047 6.557645 3.402562 3.854983 2.143882 23 H 7.882637 8.176128 3.882619 3.384453 3.384410 24 H 3.160261 1.097121 5.775663 6.970245 5.724148 25 H 3.581236 1.090739 5.613747 6.790332 5.202038 26 C 1.522767 2.420723 6.384982 7.178426 6.683966 27 C 2.458463 1.512697 6.528572 7.480345 6.503505 28 H 6.427499 6.560500 5.411167 5.466036 4.738568 29 H 4.373756 2.895791 4.774415 5.810119 3.982997 30 H 2.963038 4.518851 3.375944 3.510947 3.859272 31 H 2.181761 3.394702 7.210785 7.878139 7.547618 32 H 2.155672 2.730999 6.694119 7.551568 7.078689 33 H 2.779039 2.148321 6.656987 7.512689 6.526332 34 H 1.093926 3.273337 5.171326 5.664194 5.564358 35 H 1.086646 3.506746 5.016401 5.568577 5.716408 36 H 6.099174 5.228175 5.568818 6.199358 4.549450 37 H 5.199717 6.285590 4.398506 4.087356 4.409242 38 C 5.181643 4.858070 3.078264 4.262867 3.502165 39 C 6.480555 5.954147 3.396241 4.492540 3.560998 40 C 5.083113 4.457497 4.325009 5.531082 4.668375 41 C 7.472361 6.593607 4.752822 5.854013 4.736298 42 H 6.875012 6.533156 2.941011 3.856114 3.082731 43 C 6.293615 5.275718 5.456049 6.685327 5.617726 44 H 4.281643 3.848229 4.634296 5.786471 5.081490 45 C 7.392701 6.298350 5.632145 6.822301 5.646612 46 H 8.467732 7.539793 5.314415 6.311533 5.178099 47 H 6.543042 5.385077 6.406822 7.643425 6.564291 48 H 8.342005 7.075759 6.672330 7.855727 6.607848 49 H 4.754518 5.825169 2.712343 3.051836 3.997989 50 H 3.425479 2.179895 7.514199 8.517455 7.443321 16 17 18 19 20 16 C 0.000000 17 C 2.404622 0.000000 18 C 1.386838 1.389919 0.000000 19 H 2.139458 3.857104 3.380117 0.000000 20 H 3.860188 2.137880 3.382636 4.289762 0.000000 21 H 1.082914 3.387036 2.145422 2.461173 4.943100 22 H 3.386111 1.082816 2.147572 4.939894 2.458255 23 H 2.144724 2.146786 1.082983 4.273744 4.274564 24 H 7.931625 6.854363 7.878453 7.316263 5.018650 25 H 7.489382 6.077031 7.173465 7.347708 4.457342 26 C 8.113991 7.673378 8.334283 7.275420 6.372106 27 C 8.286950 7.409167 8.251620 7.788100 6.012582 28 H 4.896182 4.062189 4.152945 6.264491 5.091379 29 H 6.150353 4.454223 5.552462 6.591344 3.375955 30 H 4.088264 4.386750 4.487770 3.715998 4.285195 31 H 8.758595 8.456251 9.020813 7.914494 7.310267 32 H 8.607605 8.189535 8.891732 7.576256 6.705343 33 H 8.162736 7.257049 8.042619 7.885362 6.110139 34 H 6.436643 6.343280 6.742458 5.754886 5.572576 35 H 6.636095 6.755926 7.163520 5.434824 5.698541 36 H 5.982581 4.239672 5.051994 7.115063 4.342471 37 H 3.786635 4.128935 3.804714 4.550372 5.055545 38 C 5.429032 4.850499 5.669960 4.513387 3.132581 39 C 5.465292 4.726173 5.563468 4.861539 3.199777 40 C 6.728808 6.034783 6.941278 5.713039 4.111039 41 C 6.756734 5.811805 6.739259 6.227932 4.200633 42 H 4.681865 4.066644 4.771120 4.299693 2.986225 43 C 7.815771 6.919784 7.916896 6.913868 4.931123 44 H 7.034441 6.461782 7.321427 5.879861 4.566981 45 C 7.828345 6.823868 7.829377 7.133814 4.969241 46 H 7.065261 6.071528 6.960574 6.732239 4.698079 47 H 8.799570 7.875125 8.900701 7.835508 5.828683 48 H 8.819153 7.724209 8.761386 8.178872 5.885550 49 H 4.437951 5.133915 5.311568 2.625409 4.339149 50 H 9.339282 8.363145 9.266070 8.824511 6.865057 21 22 23 24 25 21 H 0.000000 22 H 4.281883 0.000000 23 H 2.472219 2.473317 0.000000 24 H 8.880250 7.103697 8.794504 0.000000 25 H 8.462526 6.119587 7.958316 1.749981 0.000000 26 C 8.847994 8.113599 9.203768 2.780352 3.415369 27 C 9.119509 7.652447 9.060219 2.160018 2.215084 28 H 5.364576 3.924049 4.093201 7.533197 6.221286 29 H 7.113227 4.303614 6.172781 3.718317 2.168601 30 H 4.649127 5.105367 5.262509 5.252152 4.931763 31 H 9.413597 8.902809 9.842786 3.806320 4.299983 32 H 9.361376 8.664467 9.821770 2.641266 3.790416 33 H 8.956349 7.433844 8.758050 3.056963 2.490155 34 H 7.050535 6.892901 7.540322 4.005095 4.020471 35 H 7.256203 7.447138 8.099313 3.774850 4.484005 36 H 6.774517 3.755412 5.249786 6.140485 4.551466 37 H 4.068104 4.615574 4.093842 7.182258 6.359398 38 C 6.352063 5.458159 6.717929 4.537923 5.113868 39 C 6.382107 5.231657 6.533526 5.653450 6.018710 40 C 7.654968 6.546458 7.986871 3.848965 4.806155 41 C 7.672294 6.147045 7.647116 6.127447 6.571360 42 H 5.560590 4.624909 5.696558 6.383654 6.547875 43 C 8.761361 7.300712 8.923040 4.509838 5.477629 44 H 7.929574 7.009417 8.380236 3.174274 4.405719 45 C 8.769469 7.124910 8.773019 5.633389 6.330414 46 H 7.942293 6.318181 7.778517 7.112430 7.427960 47 H 9.746075 8.220995 9.909544 4.466023 5.631856 48 H 9.758790 7.941093 9.667688 6.342822 7.045500 49 H 5.030054 6.097572 6.363172 5.780805 6.390773 50 H 10.190158 8.543586 10.068396 2.462422 2.682668 26 27 28 29 30 26 C 0.000000 27 C 1.531847 0.000000 28 H 7.373535 6.923729 0.000000 29 H 4.789819 3.794645 4.273225 0.000000 30 H 4.392639 4.798698 4.279044 4.283314 0.000000 31 H 1.090894 2.184375 7.738873 5.551762 4.826820 32 H 1.094467 2.150720 8.300448 5.436473 5.108535 33 H 2.161433 1.094393 6.202239 3.501367 4.585053 34 H 2.154642 2.884556 5.736111 4.376084 2.426627 35 H 2.190359 3.406288 7.078141 5.269310 3.148271 36 H 6.698974 5.802480 2.474630 2.454961 4.938616 37 H 6.443671 6.524812 2.475211 4.937674 2.463502 38 C 6.050799 6.161607 7.813132 5.350336 5.269684 39 C 7.366397 7.344261 8.198091 5.961160 6.207283 40 C 5.631603 5.724797 8.630725 5.591617 5.917202 41 C 8.171647 8.033689 9.289423 6.702391 7.489073 42 H 7.909244 7.898651 7.819144 6.143515 6.113684 43 C 6.643932 6.579866 9.672779 6.373521 7.248045 44 H 4.711001 4.951839 8.613617 5.489567 5.573993 45 C 7.856277 7.695568 9.974325 6.889893 7.943844 46 H 9.199228 9.005490 9.746662 7.374619 8.273143 47 H 6.657310 6.577993 10.391691 6.837470 7.882861 48 H 8.695617 8.462903 10.886845 7.676964 8.997429 49 H 6.021571 6.687816 7.652640 6.421900 4.183899 50 H 2.183845 1.091134 7.835360 4.506852 5.888295 31 32 33 34 35 31 H 0.000000 32 H 1.758761 0.000000 33 H 2.472397 3.052163 0.000000 34 H 2.407985 3.037663 2.781192 0.000000 35 H 2.690706 2.417112 3.832819 1.760213 0.000000 36 H 7.240865 7.529255 5.157698 5.707275 6.959764 37 H 6.729728 7.315418 5.971989 4.418597 5.545330 38 C 7.075653 5.871232 6.749707 5.881629 5.048233 39 C 8.402555 7.220834 7.869634 7.105223 6.392029 40 C 6.680235 5.239718 6.490377 5.966651 4.963765 41 C 9.240352 7.913662 8.637997 8.184582 7.421291 42 H 8.909774 7.878000 8.308864 7.363644 6.784075 43 C 7.701165 6.152469 7.397831 7.213616 6.228216 44 H 5.734204 4.227484 5.797009 5.251134 4.119720 45 C 8.929941 7.448950 8.427227 8.232587 7.352094 46 H 10.269245 8.973828 9.562743 9.131610 8.433171 47 H 7.682515 6.033886 7.486137 7.534708 6.489962 48 H 9.767330 8.234118 9.221603 9.208090 8.324113 49 H 6.797109 5.965481 7.137361 5.209204 4.180081 50 H 2.590897 2.452442 1.763620 3.891666 4.269929 36 37 38 39 40 36 H 0.000000 37 H 4.281384 0.000000 38 C 7.111298 7.032299 0.000000 39 C 7.467800 7.640563 1.396352 0.000000 40 C 7.669768 7.898243 1.397501 2.395293 0.000000 41 C 8.301327 8.924106 2.425310 1.389055 2.770805 42 H 7.322590 7.267249 2.152079 1.084984 3.383804 43 C 8.482470 9.144582 2.425609 2.772196 1.387069 44 H 7.689941 7.744401 2.152173 3.383194 1.085311 45 C 8.775730 9.606388 2.802900 2.403957 2.403015 46 H 8.772554 9.512352 3.403074 2.145894 3.853611 47 H 9.078038 9.879993 3.404022 3.855059 2.145158 48 H 9.560838 10.631215 3.885680 3.386271 3.384797 49 H 7.792638 6.064601 2.766731 3.602500 3.607076 50 H 6.531360 7.573399 6.862303 8.025384 6.248186 41 42 43 44 45 41 C 0.000000 42 H 2.138829 0.000000 43 C 2.402422 3.857081 0.000000 44 H 3.856053 4.287797 2.137629 0.000000 45 C 1.387296 3.381433 1.389048 3.381541 0.000000 46 H 1.082814 2.458451 3.384851 4.938862 2.145238 47 H 3.384396 4.939941 1.082866 2.458683 2.146501 48 H 2.145774 4.274519 2.146637 4.274105 1.082782 49 H 4.843284 3.629765 4.845815 3.633479 5.359494 50 H 8.576113 8.664282 6.934768 5.448504 8.086550 46 47 48 49 50 46 H 0.000000 47 H 4.280321 0.000000 48 H 2.472973 2.473098 0.000000 49 H 5.629875 5.634133 6.409133 0.000000 50 H 9.549089 6.771254 8.754831 7.579257 0.000000 Symmetry turned off by external request. Stoichiometry C22H25OPSi Framework group C1[X(C22H25OPSi)] Deg. of freedom 144 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303020 0.1944802 0.1288364 Leave Link 202 at Sun May 1 10:59:27 2016, MaxMem= 1073741824 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. 937 basis functions, 1511 primitive gaussians, 1062 cartesian basis functions 97 alpha electrons 97 beta electrons nuclear repulsion energy 2553.2517342402 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= 50 NActive= 50 NUniq= 50 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= -0.0044335629 Hartrees. Nuclear repulsion after empirical dispersion term = 2553.2473006773 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= 50. 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 : 1,4-Dioxane, Eps= 2.079130 Eps(inf)= 1.922800 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 50 GePol: Total number of spheres = 50 GePol: Number of exposed spheres = 49 ( 98.00%) GePol: Number of points = 3810 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.14D-10 GePol: Maximum weight of points = 0.20664 GePol: Number of points with low weight = 247 GePol: Fraction of low-weight points (<1% of avg) = 6.48% GePol: Cavity surface area = 410.217 Ang**2 GePol: Cavity volume = 527.182 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0094549656 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2553.2378457117 Hartrees. Leave Link 301 at Sun May 1 10:59:27 2016, MaxMem= 1073741824 cpu: 0.6 (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= 72010 NPrTT= 221433 LenC2= 62599 LenP2D= 133636. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 937 RedAO= T EigKep= 5.85D-06 NBF= 937 NBsUse= 937 1.00D-06 EigRej= -1.00D+00 NBFU= 937 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= 1043 1043 1043 1043 1043 MxSgAt= 50 MxSgA2= 50. Leave Link 302 at Sun May 1 10:59:32 2016, MaxMem= 1073741824 cpu: 18.8 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun May 1 10:59:32 2016, MaxMem= 1073741824 cpu: 1.2 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "red1_m1IRC2r_H25C22OSiP_m062xdef2tzvp_373diosmd.chk" B after Tr= 0.000051 0.000142 0.000051 Rot= 1.000000 -0.000025 -0.000024 0.000038 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= -1558.86213091205 Leave Link 401 at Sun May 1 10:59:57 2016, MaxMem= 1073741824 cpu: 100.0 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 3402318 IEndB= 3402318 NGot= 1073741824 MDV= 1071472637 LenX= 1071472637 LenY= 1070343731 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= 43548300. Iteration 1 A*A^-1 deviation from unit magnitude is 7.66D-15 for 826. Iteration 1 A*A^-1 deviation from orthogonality is 7.25D-15 for 2445 810. Iteration 1 A^-1*A deviation from unit magnitude is 9.55D-15 for 2998. Iteration 1 A^-1*A deviation from orthogonality is 1.29D-13 for 2912 2908. E= -1559.44544704243 DIIS: error= 4.21D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1559.44544704243 IErMin= 1 ErrMin= 4.21D-04 ErrMax= 4.21D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.06D-04 BMatP= 3.06D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.21D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.676 Goal= None Shift= 0.000 RMSDP=3.81D-05 MaxDP=1.95D-03 OVMax= 6.36D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 3.81D-05 CP: 1.00D+00 E= -1559.44589862395 Delta-E= -0.000451581516 Rises=F Damp=F DIIS: error= 8.44D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1559.44589862395 IErMin= 2 ErrMin= 8.44D-05 ErrMax= 8.44D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.12D-06 BMatP= 3.06D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.124D+00 0.112D+01 Coeff: -0.124D+00 0.112D+01 Gap= 0.275 Goal= None Shift= 0.000 RMSDP=8.65D-06 MaxDP=4.87D-04 DE=-4.52D-04 OVMax= 2.32D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 7.36D-06 CP: 1.00D+00 1.12D+00 E= -1559.44592131691 Delta-E= -0.000022692960 Rises=F Damp=F DIIS: error= 2.45D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1559.44592131691 IErMin= 3 ErrMin= 2.45D-05 ErrMax= 2.45D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-06 BMatP= 9.12D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.467D-01 0.299D+00 0.748D+00 Coeff: -0.467D-01 0.299D+00 0.748D+00 Gap= 0.275 Goal= None Shift= 0.000 RMSDP=2.62D-06 MaxDP=1.75D-04 DE=-2.27D-05 OVMax= 5.33D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 2.43D-06 CP: 1.00D+00 1.13D+00 1.12D+00 E= -1559.44592255361 Delta-E= -0.000001236698 Rises=F Damp=F DIIS: error= 1.75D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1559.44592255361 IErMin= 4 ErrMin= 1.75D-05 ErrMax= 1.75D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.96D-07 BMatP= 1.52D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.836D-03-0.560D-01 0.402D+00 0.655D+00 Coeff: -0.836D-03-0.560D-01 0.402D+00 0.655D+00 Gap= 0.275 Goal= None Shift= 0.000 RMSDP=1.37D-06 MaxDP=1.10D-04 DE=-1.24D-06 OVMax= 3.30D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 1.05D-06 CP: 1.00D+00 1.14D+00 1.22D+00 8.27D-01 E= -1559.44592319011 Delta-E= -0.000000636503 Rises=F Damp=F DIIS: error= 3.88D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1559.44592319011 IErMin= 5 ErrMin= 3.88D-06 ErrMax= 3.88D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.62D-08 BMatP= 6.96D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.325D-02-0.466D-01 0.900D-01 0.256D+00 0.697D+00 Coeff: 0.325D-02-0.466D-01 0.900D-01 0.256D+00 0.697D+00 Gap= 0.275 Goal= None Shift= 0.000 RMSDP=5.16D-07 MaxDP=3.57D-05 DE=-6.37D-07 OVMax= 1.00D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 2.96D-07 CP: 1.00D+00 1.14D+00 1.26D+00 9.38D-01 9.55D-01 E= -1559.44592323758 Delta-E= -0.000000047468 Rises=F Damp=F DIIS: error= 1.44D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1559.44592323758 IErMin= 6 ErrMin= 1.44D-06 ErrMax= 1.44D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.88D-09 BMatP= 3.62D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.130D-02-0.960D-02-0.199D-01 0.534D-02 0.240D+00 0.783D+00 Coeff: 0.130D-02-0.960D-02-0.199D-01 0.534D-02 0.240D+00 0.783D+00 Gap= 0.275 Goal= None Shift= 0.000 RMSDP=2.19D-07 MaxDP=1.79D-05 DE=-4.75D-08 OVMax= 6.07D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.22D-07 CP: 1.00D+00 1.14D+00 1.28D+00 9.59D-01 1.07D+00 CP: 1.10D+00 E= -1559.44592324426 Delta-E= -0.000000006685 Rises=F Damp=F DIIS: error= 6.70D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1559.44592324426 IErMin= 7 ErrMin= 6.70D-07 ErrMax= 6.70D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.86D-10 BMatP= 3.88D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.521D-04 0.313D-02-0.209D-01-0.362D-01-0.806D-02 0.328D+00 Coeff-Com: 0.734D+00 Coeff: 0.521D-04 0.313D-02-0.209D-01-0.362D-01-0.806D-02 0.328D+00 Coeff: 0.734D+00 Gap= 0.275 Goal= None Shift= 0.000 RMSDP=8.84D-08 MaxDP=7.68D-06 DE=-6.68D-09 OVMax= 2.31D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 4.39D-08 CP: 1.00D+00 1.14D+00 1.28D+00 9.76D-01 1.11D+00 CP: 1.23D+00 9.68D-01 E= -1559.44592324546 Delta-E= -0.000000001195 Rises=F Damp=F DIIS: error= 3.16D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1559.44592324546 IErMin= 8 ErrMin= 3.16D-07 ErrMax= 3.16D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-10 BMatP= 7.86D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.182D-03 0.344D-02-0.911D-02-0.221D-01-0.423D-01 0.682D-01 Coeff-Com: 0.394D+00 0.608D+00 Coeff: -0.182D-03 0.344D-02-0.911D-02-0.221D-01-0.423D-01 0.682D-01 Coeff: 0.394D+00 0.608D+00 Gap= 0.275 Goal= None Shift= 0.000 RMSDP=2.91D-08 MaxDP=1.87D-06 DE=-1.20D-09 OVMax= 6.41D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.47D-08 CP: 1.00D+00 1.14D+00 1.28D+00 9.78D-01 1.12D+00 CP: 1.26D+00 1.09D+00 9.78D-01 E= -1559.44592324563 Delta-E= -0.000000000173 Rises=F Damp=F DIIS: error= 7.82D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1559.44592324563 IErMin= 9 ErrMin= 7.82D-08 ErrMax= 7.82D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.77D-12 BMatP= 1.74D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.651D-04 0.855D-03-0.813D-03-0.372D-02-0.140D-01-0.869D-02 Coeff-Com: 0.596D-01 0.209D+00 0.758D+00 Coeff: -0.651D-04 0.855D-03-0.813D-03-0.372D-02-0.140D-01-0.869D-02 Coeff: 0.596D-01 0.209D+00 0.758D+00 Gap= 0.275 Goal= None Shift= 0.000 RMSDP=7.74D-09 MaxDP=4.81D-07 DE=-1.73D-10 OVMax= 1.85D-06 Error on total polarization charges = 0.01175 SCF Done: E(RM062X) = -1559.44592325 A.U. after 9 cycles NFock= 9 Conv=0.77D-08 -V/T= 2.0037 KE= 1.553640560181D+03 PE=-8.764638196784D+03 EE= 3.098313867645D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.93 (included in total energy above) Leave Link 502 at Sun May 1 12:20:50 2016, MaxMem= 1073741824 cpu: 19388.1 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sun May 1 12:20:50 2016, MaxMem= 1073741824 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: 1 937 NBasis= 937 NAE= 97 NBE= 97 NFC= 0 NFV= 0 NROrb= 937 NOA= 97 NOB= 97 NVA= 840 NVB= 840 **** Warning!!: The largest alpha MO coefficient is 0.40604550D+02 Leave Link 801 at Sun May 1 12:20:50 2016, MaxMem= 1073741824 cpu: 0.2 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Sun May 1 12:20:50 2016, MaxMem= 1073741824 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 Sun May 1 12:20:50 2016, MaxMem= 1073741824 cpu: 1.2 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Sun May 1 12:20:51 2016, MaxMem= 1073741824 cpu: 0.1 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Sun May 1 12:20:51 2016, MaxMem= 1073741824 cpu: 0.1 (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= 72010 NPrTT= 221433 LenC2= 62599 LenP2D= 133636. 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 = 266 Leave Link 701 at Sun May 1 12:21:50 2016, MaxMem= 1073741824 cpu: 235.4 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun May 1 12:21:50 2016, MaxMem= 1073741824 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 Sun May 1 12:42:15 2016, MaxMem= 1073741824 cpu: 4896.8 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 4.62268988D-01-7.90556629D-02 6.58773107D-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 -0.000294446 0.000304243 0.000063650 2 6 -0.000121941 0.000052611 -0.000013551 3 6 -0.000064715 0.000110186 -0.000030830 4 6 -0.000184816 0.000038709 -0.000037500 5 6 -0.000067798 0.000083039 -0.000062737 6 6 -0.000166500 0.000055848 -0.000067063 7 6 -0.000111036 0.000065046 -0.000083148 8 8 0.000205867 -0.000204301 0.000028779 9 14 0.000155466 -0.000212349 -0.000100261 10 1 -0.000036339 0.000095641 -0.000094131 11 6 -0.000157771 0.000182383 -0.000322551 12 6 0.000221561 0.000048063 0.000129863 13 6 -0.000003448 -0.000126402 0.000005851 14 6 0.000011612 -0.000149794 0.000033528 15 6 0.000004961 -0.000067690 0.000004700 16 6 0.000026760 -0.000114990 0.000070301 17 6 0.000017252 -0.000032143 0.000041434 18 6 0.000029437 -0.000059570 0.000071092 19 1 0.000001414 -0.000011768 0.000003143 20 1 0.000001402 -0.000006686 -0.000005930 21 1 0.000002953 -0.000007459 0.000005918 22 1 0.000000886 0.000000831 0.000000218 23 1 0.000002009 -0.000000737 0.000004890 24 1 0.000063505 0.000001440 0.000005767 25 1 0.000019255 0.000010023 0.000015546 26 6 0.000105375 0.000030775 0.000021030 27 6 0.000433459 -0.000094206 0.000122106 28 1 -0.000007417 0.000004195 -0.000006708 29 1 0.000002932 0.000003335 -0.000008389 30 1 -0.000013452 0.000000728 0.000011798 31 1 -0.000051826 -0.000067720 0.000012231 32 1 0.000244808 -0.000042267 0.000085096 33 1 -0.000082248 -0.000010657 -0.000035647 34 1 -0.000677761 0.000122179 -0.000045962 35 1 0.000146456 0.000187499 0.000519497 36 1 -0.000002461 0.000005282 -0.000005227 37 1 -0.000012548 0.000003240 -0.000004151 38 6 0.000051913 -0.000038003 -0.000039221 39 6 0.000043816 -0.000017653 -0.000001643 40 6 0.000040992 -0.000035919 -0.000079972 41 6 0.000040445 0.000005442 -0.000012947 42 1 0.000002471 -0.000000946 0.000001572 43 6 0.000039694 -0.000010880 -0.000090162 44 1 0.000009296 0.000002414 -0.000002902 45 6 0.000037667 0.000008503 -0.000054807 46 1 0.000002063 0.000000884 0.000000221 47 1 0.000002822 -0.000000643 -0.000007594 48 1 0.000002289 0.000001267 -0.000004166 49 1 -0.000000341 -0.000009565 -0.000001653 50 1 0.000086024 -0.000101461 -0.000039379 ------------------------------------------------------------------- Cartesian Forces: Max 0.000677761 RMS 0.000115180 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Sun May 1 12:42:15 2016, MaxMem= 1073741824 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 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 0.346548 1.716962 -0.116701 2 6 1.822648 0.779651 0.407171 3 6 2.143279 0.625683 1.752270 4 6 2.581275 0.109723 -0.548646 5 6 3.218624 -0.163993 2.134818 6 6 3.646687 -0.693219 -0.167892 7 6 3.971227 -0.826078 1.175180 8 8 -0.374829 0.833743 -1.365848 9 14 -1.203147 -0.592895 -1.340373 10 1 -0.569023 1.033461 0.766653 11 6 1.062229 2.876042 -1.457380 12 6 0.195264 3.197192 1.029156 13 6 -0.111042 -1.976506 -0.730989 14 6 0.525887 -2.818858 -1.643685 15 6 0.189424 -2.125742 0.626753 16 6 1.439195 -3.776266 -1.220164 17 6 1.102946 -3.076073 1.055549 18 6 1.730282 -3.901679 0.129968 19 1 0.310604 -2.725111 -2.702944 20 1 -0.287245 -1.480417 1.358505 21 1 1.923497 -4.421500 -1.942540 22 1 1.332663 -3.170053 2.109537 23 1 2.446182 -4.642620 0.463656 24 1 -0.860480 3.490558 0.974247 25 1 0.368599 2.872882 2.056039 26 6 0.927451 4.318230 -0.987543 27 6 1.087372 4.314834 0.535930 28 1 4.802753 -1.451862 1.473572 29 1 1.544272 1.109237 2.514494 30 1 2.321727 0.197698 -1.597858 31 1 1.653189 4.976219 -1.467546 32 1 -0.068112 4.698320 -1.237031 33 1 2.129130 4.103372 0.796160 34 1 2.120322 2.615547 -1.553591 35 1 0.589600 2.695115 -2.418986 36 1 3.461872 -0.269390 3.184591 37 1 4.218031 -1.221489 -0.920525 38 6 -2.742107 -0.441568 -0.286945 39 6 -3.313250 -1.561110 0.321514 40 6 -3.377226 0.792130 -0.120747 41 6 -4.477936 -1.454164 1.070874 42 1 -2.838991 -2.531410 0.217653 43 6 -4.539946 0.906074 0.626956 44 1 -2.954182 1.680041 -0.579604 45 6 -5.092045 -0.219732 1.224621 46 1 -4.903726 -2.333673 1.537407 47 1 -5.016316 1.871265 0.745596 48 1 -5.998686 -0.133166 1.810218 49 1 -1.554635 -0.878039 -2.747475 50 1 0.828824 5.282137 0.969581 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.36989 NET REACTION COORDINATE UP TO THIS POINT = 2.21898 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. Point Number 7 in REVERSE 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 Sun May 1 12:42:16 2016, MaxMem= 1073741824 cpu: 1.2 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.340395 1.722867 -0.115701 2 6 0 1.815527 0.783000 0.406476 3 6 0 2.140030 0.630599 1.750910 4 6 0 2.571808 0.111429 -0.550276 5 6 0 3.215349 -0.160105 2.131744 6 6 0 3.638566 -0.690540 -0.171361 7 6 0 3.965898 -0.822886 1.171117 8 8 0 -0.367702 0.825192 -1.367296 9 14 0 -1.200256 -0.597581 -1.342413 10 1 0 -0.586734 1.050181 0.760520 11 6 0 1.041352 2.884033 -1.459679 12 6 0 0.207400 3.201226 1.037139 13 6 0 -0.111170 -1.982659 -0.731057 14 6 0 0.526352 -2.826098 -1.642216 15 6 0 0.189613 -2.128878 0.626902 16 6 0 1.440470 -3.781944 -1.216950 17 6 0 1.103831 -3.077712 1.057516 18 6 0 1.731690 -3.904603 0.133414 19 1 0 0.311010 -2.734335 -2.701646 20 1 0 -0.287368 -1.482345 1.357464 21 1 0 1.925312 -4.428163 -1.938096 22 1 0 1.333773 -3.169505 2.111655 23 1 0 2.448164 -4.644384 0.468445 24 1 0 -0.845690 3.505078 0.984637 25 1 0 0.379947 2.875400 2.063637 26 6 0 0.934197 4.324806 -0.979540 27 6 0 1.107886 4.311235 0.542623 28 1 0 4.797874 -1.448722 1.468138 29 1 0 1.544330 1.115987 2.514387 30 1 0 2.308828 0.197166 -1.598764 31 1 0 1.665682 4.973879 -1.462837 32 1 0 -0.057501 4.721661 -1.217641 33 1 0 2.149558 4.086300 0.792689 34 1 0 2.092771 2.608526 -1.578347 35 1 0 0.547825 2.713870 -2.412083 36 1 0 3.460399 -0.265038 3.181139 37 1 0 4.208309 -1.219109 -0.924991 38 6 0 -2.739546 -0.443347 -0.288775 39 6 0 -3.311026 -1.561884 0.321277 40 6 0 -3.374930 0.790527 -0.124436 41 6 0 -4.475943 -1.453902 1.070215 42 1 0 -2.836795 -2.532366 0.218973 43 6 0 -4.537876 0.905594 0.622768 44 1 0 -2.951633 1.677949 -0.584114 45 6 0 -5.090161 -0.219310 1.222008 46 1 0 -4.901776 -2.332772 1.537916 47 1 0 -5.014230 1.870987 0.739845 48 1 0 -5.996936 -0.131873 1.807270 49 1 0 -1.553327 -0.884317 -2.748927 50 1 0 0.864778 5.279635 0.983123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.825385 0.000000 3 C 2.813534 1.391414 0.000000 4 C 2.786538 1.392244 2.398214 0.000000 5 C 4.106331 2.413608 1.388005 2.771482 0.000000 6 C 4.087244 2.414268 2.772390 1.387337 2.400993 7 C 4.613137 2.790635 2.404698 2.404085 1.387590 8 O 1.695202 2.813278 4.006219 3.133320 5.104150 9 Si 3.043502 3.749608 4.715356 3.919010 5.635488 10 H 1.442165 2.442865 2.931239 3.546242 4.219109 11 C 1.909430 2.914827 4.073444 3.294942 5.185688 12 C 1.879434 2.971805 3.294336 4.202042 4.641601 13 C 3.783318 3.557389 4.249374 3.408263 4.752165 14 C 4.801865 4.345653 5.105489 3.742363 5.346120 15 C 3.925574 3.342337 3.561212 3.475568 3.910971 16 C 5.720652 4.859516 5.363591 4.108860 5.242296 17 C 5.000483 3.979380 3.912297 3.861421 3.758311 18 C 5.802257 4.696299 4.832297 4.159537 4.496203 19 H 5.153118 4.929060 5.873104 4.223502 6.198669 20 H 3.582972 3.233935 3.242158 3.788730 3.823199 21 H 6.608197 5.715356 6.264659 4.790814 6.036896 22 H 5.466555 4.331515 3.901407 4.402629 3.549257 23 H 6.732445 5.464483 5.437381 4.865269 4.843955 24 H 2.407035 3.850461 4.214775 5.054909 5.589406 25 H 2.465646 3.030711 2.869637 4.390482 4.154327 26 C 2.805157 3.904122 4.749375 4.540769 5.915925 27 C 2.778864 3.601074 4.009035 4.579942 5.192263 28 H 5.695318 3.873256 3.386395 3.385770 2.145994 29 H 2.955525 2.151213 1.083215 3.384820 2.137084 30 H 2.898615 2.146517 3.381816 1.084360 3.855660 31 H 3.760351 4.591323 5.423768 5.029637 6.456026 32 H 3.219527 4.653927 5.511645 5.349101 6.764729 33 H 3.111923 3.342533 3.586105 4.216806 4.578311 34 H 2.448376 2.710890 3.872774 2.742608 4.763431 35 H 2.509678 3.644118 4.919923 3.786229 6.001815 36 H 4.955336 3.391570 2.142684 3.854191 1.082724 37 H 4.926553 3.392145 3.854821 2.142166 3.383945 38 C 3.769413 4.768227 5.396660 5.346648 6.434277 39 C 4.930863 5.638021 6.046887 6.177970 6.916383 40 C 3.830532 5.217544 5.827288 6.000517 7.030351 41 C 5.890277 6.710206 6.969906 7.399124 7.871260 42 H 5.321048 5.715847 6.092615 6.069133 6.776043 43 C 5.001080 6.358265 6.778108 7.249437 7.970271 44 H 3.325489 4.950556 5.698623 5.741387 6.984697 45 C 5.920511 7.025542 7.299160 7.871222 8.355395 46 H 6.831033 7.490684 7.642903 8.135670 8.423825 47 H 5.424565 6.923903 7.331047 7.893569 8.590035 48 H 6.877473 7.989605 8.172805 8.890477 9.218041 49 H 4.161427 4.907717 6.015346 4.779363 6.861903 50 H 3.759387 4.632081 4.881527 5.654699 6.036165 6 7 8 9 10 6 C 0.000000 7 C 1.388131 0.000000 8 O 4.447233 5.285810 0.000000 9 Si 4.979377 5.749586 1.648650 0.000000 10 H 4.663869 4.939983 2.150860 2.741142 0.000000 11 C 4.602484 5.405118 2.496556 4.142486 3.308016 12 C 5.327214 5.507970 3.428934 4.698372 2.309581 13 C 4.005416 4.646055 2.890439 1.865021 3.413075 14 C 4.050913 4.874236 3.769195 2.835021 4.694426 15 C 3.821166 4.032631 3.607486 2.855662 3.275207 16 C 3.934674 4.564720 4.951544 4.138761 5.600837 17 C 3.692371 3.645349 4.824706 4.149642 4.470538 18 C 3.749569 3.945313 5.388000 4.659482 5.506200 19 H 4.653178 5.657750 3.861524 2.949094 5.207216 20 H 4.286865 4.308118 3.571484 2.984210 2.619093 21 H 4.475089 5.179693 5.760336 4.979696 6.603420 22 H 4.082830 3.649564 5.563787 4.996668 4.829044 23 H 4.178432 4.171464 6.419915 5.741672 6.459411 24 H 6.248847 6.474367 3.597478 4.729978 2.478671 25 H 5.322569 5.228093 4.066157 5.114667 2.442133 26 C 5.755038 6.349431 3.754010 5.377496 4.008019 27 C 5.650829 5.909521 4.240006 5.742591 3.681534 28 H 2.146344 1.082625 6.316134 6.678413 5.978231 29 H 3.855205 3.380472 4.336807 5.034280 2.760764 30 H 2.143293 3.385060 2.758950 3.607077 3.831206 31 H 6.135619 6.769873 4.621188 6.266519 5.041042 32 H 6.636831 7.255060 3.911661 5.442039 4.203924 33 H 5.095561 5.248086 4.651555 6.141552 4.087341 34 H 3.905500 4.779408 3.046103 4.602044 3.883103 35 H 5.115029 6.085326 2.344541 3.894314 3.757725 36 H 3.384088 2.146372 6.044106 6.503447 4.895762 37 H 1.082566 2.146957 5.031369 5.460138 5.566243 38 C 6.383980 6.873014 2.897938 1.871726 2.822454 39 C 7.021307 7.363557 4.148803 2.855363 3.799682 40 C 7.168325 7.626881 3.254125 2.852984 2.936768 41 C 8.244361 8.465993 5.292766 4.157425 4.635977 42 H 6.743514 7.078526 4.459358 2.976505 4.265054 43 C 8.368541 8.694970 4.621382 4.154658 3.956185 44 H 7.015042 7.562225 2.831478 2.969912 2.791931 45 C 8.851791 9.076293 5.486082 4.674474 4.701641 46 H 8.863182 9.002774 6.242662 5.000844 5.537896 47 H 9.069873 9.385396 5.208067 4.997603 4.502985 48 H 9.852410 10.007010 6.533155 5.757215 5.635887 49 H 5.799754 6.769960 2.497405 1.478228 4.122233 50 H 6.683541 6.847850 5.185127 6.649373 4.477134 11 12 13 14 15 11 C 0.000000 12 C 2.651451 0.000000 13 C 5.054096 5.486408 0.000000 14 C 5.736213 6.603734 1.395720 0.000000 15 C 5.496231 5.345897 1.398536 2.397583 0.000000 16 C 6.682324 7.440836 2.425099 1.389283 2.774357 17 C 6.471675 6.342639 2.423709 2.772246 1.386185 18 C 7.007146 7.323455 2.799521 2.401849 2.403068 19 H 5.800167 7.015706 2.150924 1.084981 3.385342 20 H 5.363492 4.720513 2.154827 3.386133 1.085927 21 H 7.380954 8.367247 3.403630 2.147382 3.857276 22 H 7.034577 6.558164 3.402570 3.855050 2.143945 23 H 7.897712 8.179122 3.882497 3.384438 3.384366 24 H 3.149811 1.097306 5.796411 6.990468 5.739450 25 H 3.584870 1.090703 5.626033 6.801607 5.209917 26 C 1.522447 2.420260 6.398332 7.193115 6.692167 27 C 2.459786 1.512462 6.536166 7.486870 6.505796 28 H 6.438660 6.548300 5.405577 5.460528 4.733536 29 H 4.378604 2.884071 4.782802 5.818390 3.990866 30 H 2.974070 4.515348 3.370599 3.509876 3.854236 31 H 2.181113 3.393930 7.217072 7.884788 7.549499 32 H 2.154747 2.732385 6.722168 7.582203 7.098823 33 H 2.783295 2.148276 6.653192 7.506318 6.518996 34 H 1.093374 3.278213 5.162774 5.656225 5.561306 35 H 1.086093 3.500077 5.031650 5.593246 5.728521 36 H 6.107834 5.214761 5.568807 6.199389 4.549293 37 H 5.210689 6.276670 4.390731 4.080886 4.402949 38 C 5.170848 4.870878 3.077898 4.263261 3.501351 39 C 6.471567 5.964813 3.394633 4.492105 3.559405 40 C 5.066478 4.471445 4.325584 5.532055 4.668340 41 C 7.460468 6.603409 4.751358 5.853474 4.734927 42 H 6.869882 6.542981 2.938327 3.855004 3.080317 43 C 6.275237 5.287653 5.456241 6.685961 5.617579 44 H 4.262063 3.863719 4.635716 5.788125 5.081920 45 C 7.376831 6.308597 5.631537 6.822341 5.645938 46 H 8.457033 7.548483 5.312318 6.310403 5.176270 47 H 6.521829 5.396605 6.407350 7.644270 6.564424 48 H 8.325031 7.084944 6.671637 7.855640 6.607169 49 H 4.753418 5.841757 2.712558 3.052930 3.997873 50 H 3.425985 2.180562 7.525411 8.527007 7.447739 16 17 18 19 20 16 C 0.000000 17 C 2.404675 0.000000 18 C 1.386844 1.389936 0.000000 19 H 2.139506 3.857172 3.380151 0.000000 20 H 3.860205 2.137896 3.382637 4.289744 0.000000 21 H 1.082924 3.387070 2.145404 2.461307 4.943128 22 H 3.386159 1.082824 2.147591 4.939968 2.458335 23 H 2.144716 2.146788 1.082985 4.273780 4.274574 24 H 7.948220 6.865790 7.891188 7.338727 5.032406 25 H 7.497145 6.080775 7.177842 7.360829 4.464743 26 C 8.126012 7.679560 8.342532 7.292838 6.377838 27 C 8.288924 7.406867 8.249642 7.797458 6.014671 28 H 4.891399 4.058099 4.149015 6.258741 5.086557 29 H 6.158197 4.461347 5.559718 6.599474 3.383034 30 H 4.090616 4.385506 4.489770 3.715012 4.277882 31 H 8.762169 8.455529 9.021076 7.923783 7.311041 32 H 8.634536 8.207024 8.912855 7.611172 6.721138 33 H 8.151731 7.244774 8.028935 7.881098 6.104702 34 H 6.433833 6.345004 6.743987 5.743051 5.569495 35 H 6.664890 6.774192 7.189248 5.461031 5.702215 36 H 5.982635 4.239613 5.052079 7.115001 4.342048 37 H 3.783423 4.125836 3.803385 4.543275 5.048762 38 C 5.429574 4.850148 5.670141 4.514030 3.130943 39 C 5.465485 4.725542 5.563508 4.861260 3.197268 40 C 6.729722 6.034864 6.941780 5.714264 4.110355 41 C 6.756837 5.811265 6.739306 6.227468 4.198510 42 H 4.681700 4.065599 4.770892 4.298777 2.982999 43 C 7.816533 6.919870 7.917382 6.914659 4.930401 44 H 7.035728 6.462046 7.322107 5.881924 4.566781 45 C 7.828794 6.823713 7.829692 7.133937 4.967940 46 H 7.064947 6.070671 6.960328 6.731143 4.695589 47 H 8.800445 7.875355 8.901273 7.836520 5.828338 48 H 8.819520 7.724053 8.761675 8.178833 5.884324 49 H 4.439146 5.134246 5.312378 2.626890 4.338518 50 H 9.342588 8.361096 9.264113 8.837867 6.869640 21 22 23 24 25 21 H 0.000000 22 H 4.281895 0.000000 23 H 2.472158 2.473313 0.000000 24 H 8.897030 7.111279 8.805093 0.000000 25 H 8.470186 6.119883 7.960485 1.750121 0.000000 26 C 8.860904 8.116641 9.210599 2.774516 3.415977 27 C 9.121362 7.646854 9.055660 2.159103 2.214724 28 H 5.360141 3.921123 4.090572 7.524874 6.210533 29 H 7.120910 4.309521 6.179375 3.709459 2.157428 30 H 4.653590 5.104157 5.266249 5.250450 4.930183 31 H 9.417626 8.899543 9.841398 3.801906 4.300319 32 H 9.389882 8.677002 9.840937 2.636540 3.790360 33 H 8.944471 7.419696 8.741805 3.057151 2.492611 34 H 7.047869 6.897669 7.544559 4.000905 4.033489 35 H 7.289086 7.462977 8.127278 3.755742 4.481779 36 H 6.774561 3.755298 5.249953 6.130318 4.538760 37 H 4.066508 4.613916 4.095398 7.176874 6.352421 38 C 6.352947 5.457650 6.718217 4.560518 5.126321 39 C 6.382755 5.231067 6.533892 5.673802 6.028979 40 C 7.656152 6.546285 7.987377 3.872453 4.820111 41 C 7.672824 6.146600 7.647520 6.146344 6.580989 42 H 5.560994 4.624049 5.696811 6.403239 6.556993 43 C 8.762408 7.300650 8.923611 4.529957 5.490103 44 H 7.931107 7.009257 8.380787 3.199121 4.420849 45 C 8.770266 7.124749 8.773567 5.651809 6.340950 46 H 7.942447 6.317545 7.778750 7.130108 7.436265 47 H 9.747201 8.221045 9.910149 4.484072 5.644327 48 H 9.759502 7.940979 9.668243 6.359204 7.055073 49 H 5.031622 6.097761 6.364081 5.805777 6.405763 50 H 10.193116 8.537067 10.062712 2.464702 2.680097 26 27 28 29 30 26 C 0.000000 27 C 1.532100 0.000000 28 H 7.365647 6.902876 0.000000 29 H 4.782918 3.779940 4.272928 0.000000 30 H 4.394368 4.790968 4.279041 4.283305 0.000000 31 H 1.090845 2.184514 7.723409 5.542234 4.821732 32 H 1.094372 2.150605 8.298295 5.430910 5.120139 33 H 2.162125 1.094628 6.173028 3.486159 4.568346 34 H 2.155570 2.892703 5.749775 4.390778 2.421106 35 H 2.190109 3.405221 7.102549 5.274122 3.177486 36 H 6.690263 5.782592 2.474736 2.454202 4.938343 37 H 6.438771 6.507781 2.475354 4.937486 2.463297 38 C 6.058781 6.172520 7.804501 5.351714 5.254751 39 C 7.373409 7.353183 8.190382 5.962819 6.193833 40 C 5.638343 5.738989 8.622370 5.591819 5.901765 41 C 8.177076 8.043277 9.282352 6.703257 7.475465 42 H 7.916920 7.905703 7.811713 6.146028 6.101798 43 C 6.648457 6.593894 9.665076 6.373047 7.232871 44 H 4.718251 4.968242 8.604805 5.489098 5.558298 45 C 7.860578 7.707346 9.967209 6.889828 7.929390 46 H 9.204320 9.013849 9.740104 7.375617 8.260276 47 H 6.660428 6.593483 10.384039 6.836208 7.867525 48 H 8.698787 8.474611 10.880120 7.676449 8.983042 49 H 6.037671 6.701501 7.644602 6.426443 4.172375 50 H 2.183704 1.091302 7.808667 4.488043 5.880725 31 32 33 34 35 31 H 0.000000 32 H 1.758720 0.000000 33 H 2.471706 3.052248 0.000000 34 H 2.406375 3.036300 2.794433 0.000000 35 H 2.694126 2.413366 3.836624 1.758713 0.000000 36 H 7.227294 7.522769 5.133921 5.725424 6.974318 37 H 6.716198 7.319530 5.944430 4.421896 5.574846 38 C 7.080310 5.893510 6.752082 5.859028 5.028246 39 C 8.406360 7.241314 7.870336 7.085330 6.375269 40 C 6.685770 5.258731 6.497940 5.942620 4.931590 41 C 9.244040 7.930605 8.641072 8.164937 7.398308 42 H 8.913164 7.899952 8.306601 7.345730 6.775035 43 C 7.706155 6.166298 7.407263 7.190992 6.192296 44 H 5.740637 4.247534 5.806711 5.224986 4.081765 45 C 8.934149 7.462757 8.434223 8.211769 7.321000 46 H 10.272447 8.990279 9.564579 9.113243 8.412445 47 H 7.687716 6.043779 7.498684 7.511820 6.448376 48 H 9.771285 8.245227 9.229720 9.187793 8.290662 49 H 6.806945 6.000777 7.138728 5.183072 4.180341 50 H 2.591844 2.450571 1.763795 3.899220 4.267439 36 37 38 39 40 36 H 0.000000 37 H 4.281346 0.000000 38 C 7.107139 7.019919 0.000000 39 C 7.464102 7.629618 1.396380 0.000000 40 C 7.665688 7.885749 1.397556 2.395116 0.000000 41 C 8.297887 8.913596 2.425520 1.389100 2.770718 42 H 7.319143 7.257188 2.152038 1.084987 3.383657 43 C 8.478682 9.132670 2.425807 2.772094 1.387082 44 H 7.685472 7.731358 2.152231 3.383107 1.085358 45 C 8.772249 9.595349 2.803220 2.403985 2.403060 46 H 8.769360 9.502621 3.403229 2.145918 3.853526 47 H 9.074242 9.867907 3.404172 3.854959 2.145153 48 H 9.557533 10.620468 3.886001 3.386328 3.384852 49 H 7.790163 6.052708 2.766572 3.602049 3.607117 50 H 6.504762 7.553395 6.881962 8.042498 6.273270 41 42 43 44 45 41 C 0.000000 42 H 2.138809 0.000000 43 C 2.402346 3.856981 0.000000 44 H 3.856010 4.287760 2.137583 0.000000 45 C 1.387271 3.381415 1.389070 3.381563 0.000000 46 H 1.082816 2.458373 3.384809 4.938820 2.145229 47 H 3.384344 4.939844 1.082869 2.458544 2.146530 48 H 2.145793 4.274522 2.146681 4.274113 1.082782 49 H 4.842722 3.629296 4.845580 3.634128 5.359082 50 H 8.594848 8.678303 6.960659 5.476621 8.109054 46 47 48 49 50 46 H 0.000000 47 H 4.280322 0.000000 48 H 2.473030 2.473167 0.000000 49 H 5.629135 5.633923 6.408648 0.000000 50 H 9.566069 6.800059 8.777629 7.600641 0.000000 Symmetry turned off by external request. Stoichiometry C22H25OPSi Framework group C1[X(C22H25OPSi)] Deg. of freedom 144 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299234 0.1947788 0.1288370 Leave Link 202 at Sun May 1 12:42:17 2016, MaxMem= 1073741824 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. 937 basis functions, 1511 primitive gaussians, 1062 cartesian basis functions 97 alpha electrons 97 beta electrons nuclear repulsion energy 2553.2016865719 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= 50 NActive= 50 NUniq= 50 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= -0.0044335182 Hartrees. Nuclear repulsion after empirical dispersion term = 2553.1972530538 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= 50. 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 : 1,4-Dioxane, Eps= 2.079130 Eps(inf)= 1.922800 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 50 GePol: Total number of spheres = 50 GePol: Number of exposed spheres = 49 ( 98.00%) GePol: Number of points = 3803 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.18D-10 GePol: Maximum weight of points = 0.20664 GePol: Number of points with low weight = 232 GePol: Fraction of low-weight points (<1% of avg) = 6.10% GePol: Cavity surface area = 410.153 Ang**2 GePol: Cavity volume = 527.096 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0094376082 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2553.1878154456 Hartrees. Leave Link 301 at Sun May 1 12:42:17 2016, MaxMem= 1073741824 cpu: 0.4 (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= 72010 NPrTT= 221433 LenC2= 62601 LenP2D= 133645. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 937 RedAO= T EigKep= 5.85D-06 NBF= 937 NBsUse= 937 1.00D-06 EigRej= -1.00D+00 NBFU= 937 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= 1042 1042 1043 1043 1043 MxSgAt= 50 MxSgA2= 50. Leave Link 302 at Sun May 1 12:42:21 2016, MaxMem= 1073741824 cpu: 19.0 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun May 1 12:42:22 2016, MaxMem= 1073741824 cpu: 1.3 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "red1_m1IRC2r_H25C22OSiP_m062xdef2tzvp_373diosmd.chk" B after Tr= 0.000058 0.000150 0.000055 Rot= 1.000000 -0.000027 -0.000027 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= -1558.86247624079 Leave Link 401 at Sun May 1 12:42:47 2016, MaxMem= 1073741824 cpu: 99.9 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 3402318 IEndB= 3402318 NGot= 1073741824 MDV= 1071472637 LenX= 1071472637 LenY= 1070343731 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= 43388427. Iteration 1 A*A^-1 deviation from unit magnitude is 9.88D-15 for 3496. Iteration 1 A*A^-1 deviation from orthogonality is 6.70D-15 for 3376 116. Iteration 1 A^-1*A deviation from unit magnitude is 1.08D-14 for 3496. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-13 for 2907 2903. E= -1559.44560388576 DIIS: error= 4.26D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1559.44560388576 IErMin= 1 ErrMin= 4.26D-04 ErrMax= 4.26D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.97D-04 BMatP= 2.97D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.26D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.676 Goal= None Shift= 0.000 RMSDP=3.77D-05 MaxDP=1.91D-03 OVMax= 6.60D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 3.77D-05 CP: 1.00D+00 E= -1559.44604594545 Delta-E= -0.000442059682 Rises=F Damp=F DIIS: error= 8.04D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1559.44604594545 IErMin= 2 ErrMin= 8.04D-05 ErrMax= 8.04D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.92D-06 BMatP= 2.97D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.124D+00 0.112D+01 Coeff: -0.124D+00 0.112D+01 Gap= 0.276 Goal= None Shift= 0.000 RMSDP=8.74D-06 MaxDP=4.89D-04 DE=-4.42D-04 OVMax= 2.50D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 7.44D-06 CP: 1.00D+00 1.12D+00 E= -1559.44606856193 Delta-E= -0.000022616483 Rises=F Damp=F DIIS: error= 2.54D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1559.44606856193 IErMin= 3 ErrMin= 2.54D-05 ErrMax= 2.54D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.61D-06 BMatP= 8.92D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.482D-01 0.309D+00 0.739D+00 Coeff: -0.482D-01 0.309D+00 0.739D+00 Gap= 0.276 Goal= None Shift= 0.000 RMSDP=2.66D-06 MaxDP=1.81D-04 DE=-2.26D-05 OVMax= 5.07D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 2.46D-06 CP: 1.00D+00 1.13D+00 1.12D+00 E= -1559.44606983951 Delta-E= -0.000001277584 Rises=F Damp=F DIIS: error= 1.83D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1559.44606983951 IErMin= 4 ErrMin= 1.83D-05 ErrMax= 1.83D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.23D-07 BMatP= 1.61D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.585D-03-0.596D-01 0.401D+00 0.659D+00 Coeff: -0.585D-03-0.596D-01 0.401D+00 0.659D+00 Gap= 0.276 Goal= None Shift= 0.000 RMSDP=1.41D-06 MaxDP=1.13D-04 DE=-1.28D-06 OVMax= 3.75D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 1.09D-06 CP: 1.00D+00 1.14D+00 1.23D+00 8.41D-01 E= -1559.44607051740 Delta-E= -0.000000677883 Rises=F Damp=F DIIS: error= 3.63D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1559.44607051740 IErMin= 5 ErrMin= 3.63D-06 ErrMax= 3.63D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.32D-08 BMatP= 7.23D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.336D-02-0.457D-01 0.743D-01 0.238D+00 0.730D+00 Coeff: 0.336D-02-0.457D-01 0.743D-01 0.238D+00 0.730D+00 Gap= 0.276 Goal= None Shift= 0.000 RMSDP=5.50D-07 MaxDP=3.91D-05 DE=-6.78D-07 OVMax= 1.16D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 3.11D-07 CP: 1.00D+00 1.14D+00 1.27D+00 9.56D-01 9.56D-01 E= -1559.44607056397 Delta-E= -0.000000046576 Rises=F Damp=F DIIS: error= 1.65D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1559.44607056397 IErMin= 6 ErrMin= 1.65D-06 ErrMax= 1.65D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.32D-09 BMatP= 3.32D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.137D-02-0.981D-02-0.246D-01 0.517D-02 0.267D+00 0.761D+00 Coeff: 0.137D-02-0.981D-02-0.246D-01 0.517D-02 0.267D+00 0.761D+00 Gap= 0.276 Goal= None Shift= 0.000 RMSDP=2.26D-07 MaxDP=1.86D-05 DE=-4.66D-08 OVMax= 5.72D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.26D-07 CP: 1.00D+00 1.14D+00 1.29D+00 9.79D-01 1.08D+00 CP: 1.08D+00 E= -1559.44607057125 Delta-E= -0.000000007276 Rises=F Damp=F DIIS: error= 7.06D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1559.44607057125 IErMin= 7 ErrMin= 7.06D-07 ErrMax= 7.06D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.44D-10 BMatP= 4.32D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.424D-04 0.346D-02-0.223D-01-0.360D-01-0.405D-02 0.329D+00 Coeff-Com: 0.729D+00 Coeff: 0.424D-04 0.346D-02-0.223D-01-0.360D-01-0.405D-02 0.329D+00 Coeff: 0.729D+00 Gap= 0.276 Goal= None Shift= 0.000 RMSDP=9.13D-08 MaxDP=7.66D-06 DE=-7.28D-09 OVMax= 2.48D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 4.48D-08 CP: 1.00D+00 1.14D+00 1.29D+00 9.97D-01 1.12D+00 CP: 1.20D+00 9.65D-01 E= -1559.44607057232 Delta-E= -0.000000001071 Rises=F Damp=F DIIS: error= 3.05D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1559.44607057232 IErMin= 8 ErrMin= 3.05D-07 ErrMax= 3.05D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.68D-10 BMatP= 8.44D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.178D-03 0.342D-02-0.907D-02-0.208D-01-0.394D-01 0.736D-01 Coeff-Com: 0.381D+00 0.611D+00 Coeff: -0.178D-03 0.342D-02-0.907D-02-0.208D-01-0.394D-01 0.736D-01 Coeff: 0.381D+00 0.611D+00 Gap= 0.276 Goal= None Shift= 0.000 RMSDP=2.81D-08 MaxDP=1.75D-06 DE=-1.07D-09 OVMax= 6.23D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.46D-08 CP: 1.00D+00 1.14D+00 1.29D+00 9.99D-01 1.13D+00 CP: 1.23D+00 1.07D+00 9.69D-01 E= -1559.44607057269 Delta-E= -0.000000000367 Rises=F Damp=F DIIS: error= 7.60D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1559.44607057269 IErMin= 9 ErrMin= 7.60D-08 ErrMax= 7.60D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.88D-12 BMatP= 1.68D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.694D-04 0.920D-03-0.921D-03-0.391D-02-0.151D-01-0.807D-02 Coeff-Com: 0.648D-01 0.226D+00 0.736D+00 Coeff: -0.694D-04 0.920D-03-0.921D-03-0.391D-02-0.151D-01-0.807D-02 Coeff: 0.648D-01 0.226D+00 0.736D+00 Gap= 0.276 Goal= None Shift= 0.000 RMSDP=8.27D-09 MaxDP=5.48D-07 DE=-3.67D-10 OVMax= 1.71D-06 Error on total polarization charges = 0.01175 SCF Done: E(RM062X) = -1559.44607057 A.U. after 9 cycles NFock= 9 Conv=0.83D-08 -V/T= 2.0037 KE= 1.553641795050D+03 PE=-8.764553010962D+03 EE= 3.098277329893D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.92 (included in total energy above) Leave Link 502 at Sun May 1 14:03:46 2016, MaxMem= 1073741824 cpu: 19412.3 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sun May 1 14:03:46 2016, MaxMem= 1073741824 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: 1 937 NBasis= 937 NAE= 97 NBE= 97 NFC= 0 NFV= 0 NROrb= 937 NOA= 97 NOB= 97 NVA= 840 NVB= 840 **** Warning!!: The largest alpha MO coefficient is 0.41580987D+02 Leave Link 801 at Sun May 1 14:03:46 2016, MaxMem= 1073741824 cpu: 0.2 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Sun May 1 14:03:46 2016, MaxMem= 1073741824 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 Sun May 1 14:03:46 2016, MaxMem= 1073741824 cpu: 1.3 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Sun May 1 14:03:46 2016, MaxMem= 1073741824 cpu: 0.2 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Sun May 1 14:03:46 2016, MaxMem= 1073741824 cpu: 0.2 (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= 72010 NPrTT= 221433 LenC2= 62601 LenP2D= 133645. 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 = 273 Leave Link 701 at Sun May 1 14:04:45 2016, MaxMem= 1073741824 cpu: 234.5 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun May 1 14:04:45 2016, MaxMem= 1073741824 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 Sun May 1 14:25:10 2016, MaxMem= 1073741824 cpu: 4892.1 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 4.70490625D-01-6.74909448D-02 6.57294804D-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 -0.000389286 0.000402579 0.000120456 2 6 -0.000156084 0.000062713 -0.000007303 3 6 -0.000083232 0.000127618 -0.000033022 4 6 -0.000232795 0.000044638 -0.000043753 5 6 -0.000085355 0.000101146 -0.000074081 6 6 -0.000202948 0.000070088 -0.000079357 7 6 -0.000135274 0.000082873 -0.000103424 8 8 0.000234769 -0.000276065 0.000031139 9 14 0.000194087 -0.000260106 -0.000125076 10 1 -0.000032224 0.000116974 -0.000115712 11 6 -0.000381820 0.000296529 -0.000058826 12 6 0.000263093 0.000067707 0.000178435 13 6 -0.000002647 -0.000155244 0.000003783 14 6 0.000015401 -0.000182216 0.000038582 15 6 0.000005150 -0.000084378 0.000003590 16 6 0.000035051 -0.000140371 0.000083879 17 6 0.000021812 -0.000040058 0.000047939 18 6 0.000037160 -0.000071458 0.000084728 19 1 0.000002031 -0.000012029 0.000004547 20 1 0.000001706 -0.000010658 -0.000007368 21 1 0.000002986 -0.000006541 0.000006811 22 1 0.000000725 0.000000684 -0.000001093 23 1 0.000002086 -0.000000137 0.000004504 24 1 0.000103624 -0.000006576 0.000009090 25 1 0.000019705 0.000013952 0.000019430 26 6 0.000127745 0.000122988 0.000141959 27 6 0.000580864 -0.000070631 0.000155356 28 1 -0.000007572 0.000005066 -0.000007248 29 1 0.000004690 -0.000000697 -0.000011581 30 1 -0.000011725 0.000001192 0.000014459 31 1 -0.000051902 -0.000059007 0.000004458 32 1 0.000249733 -0.000022381 0.000093342 33 1 -0.000174532 0.000014924 -0.000058947 34 1 -0.000342820 -0.000007925 -0.000110424 35 1 -0.000050639 0.000160470 0.000245680 36 1 -0.000002999 0.000005323 -0.000006992 37 1 -0.000012973 0.000004486 -0.000003309 38 6 0.000066546 -0.000044788 -0.000046820 39 6 0.000054384 -0.000019564 -0.000007024 40 6 0.000058368 -0.000039479 -0.000092101 41 6 0.000049859 0.000006489 -0.000021236 42 1 0.000002291 -0.000000368 0.000000672 43 6 0.000053844 -0.000011441 -0.000104232 44 1 0.000004114 -0.000001851 -0.000003529 45 6 0.000048724 0.000012369 -0.000068001 46 1 0.000002079 0.000001158 -0.000001086 47 1 0.000003774 -0.000001140 -0.000006866 48 1 0.000002766 0.000001329 -0.000004774 49 1 -0.000000246 -0.000009468 -0.000001423 50 1 0.000107907 -0.000188720 -0.000088233 ------------------------------------------------------------------- Cartesian Forces: Max 0.000580864 RMS 0.000119807 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Sun May 1 14:25:10 2016, MaxMem= 1073741824 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 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 0.340395 1.722867 -0.115701 2 6 1.815527 0.783000 0.406476 3 6 2.140030 0.630599 1.750910 4 6 2.571808 0.111429 -0.550276 5 6 3.215349 -0.160105 2.131744 6 6 3.638566 -0.690540 -0.171361 7 6 3.965898 -0.822886 1.171117 8 8 -0.367702 0.825192 -1.367296 9 14 -1.200256 -0.597581 -1.342413 10 1 -0.586734 1.050181 0.760520 11 6 1.041352 2.884033 -1.459679 12 6 0.207400 3.201226 1.037139 13 6 -0.111170 -1.982659 -0.731057 14 6 0.526352 -2.826098 -1.642216 15 6 0.189613 -2.128878 0.626902 16 6 1.440470 -3.781944 -1.216950 17 6 1.103831 -3.077712 1.057516 18 6 1.731690 -3.904603 0.133414 19 1 0.311010 -2.734335 -2.701646 20 1 -0.287368 -1.482345 1.357464 21 1 1.925312 -4.428163 -1.938096 22 1 1.333773 -3.169505 2.111655 23 1 2.448164 -4.644384 0.468445 24 1 -0.845690 3.505078 0.984637 25 1 0.379947 2.875400 2.063637 26 6 0.934197 4.324806 -0.979540 27 6 1.107886 4.311235 0.542623 28 1 4.797874 -1.448722 1.468138 29 1 1.544330 1.115987 2.514387 30 1 2.308828 0.197166 -1.598764 31 1 1.665682 4.973879 -1.462837 32 1 -0.057501 4.721661 -1.217641 33 1 2.149558 4.086300 0.792689 34 1 2.092771 2.608526 -1.578347 35 1 0.547825 2.713870 -2.412083 36 1 3.460399 -0.265038 3.181139 37 1 4.208309 -1.219109 -0.924991 38 6 -2.739546 -0.443347 -0.288775 39 6 -3.311026 -1.561884 0.321277 40 6 -3.374930 0.790527 -0.124436 41 6 -4.475943 -1.453902 1.070215 42 1 -2.836795 -2.532366 0.218973 43 6 -4.537876 0.905594 0.622768 44 1 -2.951633 1.677949 -0.584114 45 6 -5.090161 -0.219310 1.222008 46 1 -4.901776 -2.332772 1.537916 47 1 -5.014230 1.870987 0.739845 48 1 -5.996936 -0.131873 1.807270 49 1 -1.553327 -0.884317 -2.748927 50 1 0.864778 5.279635 0.983123 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.36978 NET REACTION COORDINATE UP TO THIS POINT = 2.58876 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. Point Number 8 in REVERSE 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 Sun May 1 14:25:10 2016, MaxMem= 1073741824 cpu: 1.1 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.334553 1.728743 -0.114549 2 6 0 1.808814 0.786203 0.405829 3 6 0 2.136818 0.635118 1.749658 4 6 0 2.563042 0.113114 -0.551701 5 6 0 3.212072 -0.156545 2.128986 6 6 0 3.631095 -0.687871 -0.174426 7 6 0 3.960901 -0.819816 1.167496 8 8 0 -0.360720 0.816574 -1.368260 9 14 0 -1.197466 -0.602115 -1.344350 10 1 0 -0.604507 1.067553 0.754012 11 6 0 1.019040 2.891808 -1.462875 12 6 0 0.219327 3.204983 1.044733 13 6 0 -0.111370 -1.988642 -0.731147 14 6 0 0.526902 -2.832874 -1.640902 15 6 0 0.189682 -2.132070 0.626996 16 6 0 1.441873 -3.787169 -1.214042 17 6 0 1.104672 -3.079385 1.059282 18 6 0 1.733152 -3.907332 0.136531 19 1 0 0.311601 -2.742804 -2.700487 20 1 0 -0.287749 -1.484572 1.356467 21 1 0 1.927382 -4.434111 -1.934094 22 1 0 1.334790 -3.169189 2.113553 23 1 0 2.450247 -4.645958 0.472765 24 1 0 -0.831094 3.518240 0.993799 25 1 0 0.390638 2.878425 2.071155 26 6 0 0.942427 4.331095 -0.971596 27 6 0 1.127438 4.307750 0.548974 28 1 0 4.793318 -1.445645 1.463305 29 1 0 1.544077 1.122036 2.514245 30 1 0 2.297034 0.196737 -1.599507 31 1 0 1.680659 4.970383 -1.457736 32 1 0 -0.044232 4.746057 -1.199394 33 1 0 2.168077 4.071627 0.790953 34 1 0 2.063399 2.597815 -1.610864 35 1 0 0.497943 2.734636 -2.404342 36 1 0 3.458613 -0.261192 3.178049 37 1 0 4.199533 -1.216584 -0.928926 38 6 0 -2.737083 -0.444999 -0.290501 39 6 0 -3.309006 -1.562617 0.320866 40 6 0 -3.372638 0.789060 -0.127734 41 6 0 -4.474158 -1.453690 1.069372 42 1 0 -2.834904 -2.533297 0.219858 43 6 0 -4.535795 0.905173 0.619005 44 1 0 -2.949058 1.676077 -0.588014 45 6 0 -5.088370 -0.218924 1.219525 46 1 0 -4.900149 -2.332002 1.537978 47 1 0 -5.012038 1.870775 0.734818 48 1 0 -5.995273 -0.130695 1.804473 49 1 0 -1.552235 -0.890301 -2.750280 50 1 0 0.897508 5.276653 0.994330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.825547 0.000000 3 C 2.814150 1.391506 0.000000 4 C 2.787028 1.392398 2.398001 0.000000 5 C 4.107052 2.413955 1.388089 2.771288 0.000000 6 C 4.087884 2.414600 2.772230 1.387317 2.400749 7 C 4.614021 2.791220 2.404792 2.404164 1.387492 8 O 1.699191 2.802712 3.999004 3.116089 5.093381 9 Si 3.048343 3.745434 4.713924 3.909126 5.630863 10 H 1.439932 2.454488 2.948419 3.556572 4.237363 11 C 1.907676 2.923931 4.081966 3.306860 5.196471 12 C 1.880557 2.963977 3.282970 4.195385 4.629470 13 C 3.794469 3.560841 4.253570 3.406180 4.752074 14 C 4.814053 4.350877 5.110254 3.743137 5.346488 15 C 3.934051 3.344671 3.564974 3.473186 3.910692 16 C 5.732393 4.865630 5.368713 4.111925 5.243174 17 C 5.008898 3.983163 3.916564 3.861886 3.758776 18 C 5.812441 4.701864 4.837249 4.162496 4.497276 19 H 5.165495 4.934038 5.877547 4.224043 6.198812 20 H 3.588390 3.233530 3.244412 3.784273 3.822197 21 H 6.620319 5.721974 6.269847 4.795032 6.037932 22 H 5.473084 4.334299 3.904922 4.402919 3.549711 23 H 6.742248 5.470310 5.442284 4.869396 4.845438 24 H 2.406131 3.844327 4.206212 5.050110 5.580312 25 H 2.470266 3.026868 2.860932 4.386987 4.144258 26 C 2.806470 3.900536 4.742577 4.538068 5.907944 27 C 2.778526 3.589715 3.993585 4.568087 5.174173 28 H 5.696222 3.873844 3.386527 3.385869 2.145985 29 H 2.956620 2.151346 1.083063 3.384707 2.136680 30 H 2.898874 2.146439 3.381531 1.084274 3.855355 31 H 3.758242 4.582211 5.412022 5.019219 6.441676 32 H 3.228707 4.657356 5.509420 5.355515 6.761445 33 H 3.109799 3.327371 3.567869 4.198635 4.556061 34 H 2.446048 2.722829 3.892387 2.746854 4.784603 35 H 2.506326 3.662217 4.934532 3.816974 6.022996 36 H 4.955885 3.391766 2.142619 3.853983 1.082712 37 H 4.927091 3.392383 3.854660 2.142078 3.383724 38 C 3.767103 4.760874 5.392941 5.335827 6.428808 39 C 4.929317 5.631719 6.043880 6.168501 6.911642 40 C 3.824454 5.208853 5.822577 5.989069 7.024625 41 C 5.886701 6.703220 6.966413 7.389516 7.866607 42 H 5.321867 5.711198 6.090743 6.061074 6.771974 43 C 4.993662 6.349305 6.773114 7.238191 7.964718 44 H 3.317988 4.941351 5.693368 5.729522 6.978546 45 C 5.914495 7.017373 7.294776 7.860763 8.350350 46 H 6.828075 7.484327 7.639863 8.126781 8.419622 47 H 5.415499 6.914373 7.325495 7.882026 8.584271 48 H 6.870724 7.981271 8.168253 8.880076 9.213098 49 H 4.167306 4.905950 6.015434 4.772431 6.858881 50 H 3.759547 4.619627 4.863153 5.641484 6.013675 6 7 8 9 10 6 C 0.000000 7 C 1.388141 0.000000 8 O 4.429806 5.271075 0.000000 9 Si 4.969011 5.741560 1.647239 0.000000 10 H 4.678016 4.957426 2.150921 2.746364 0.000000 11 C 4.614871 5.417523 2.493849 4.139378 3.298242 12 C 5.317971 5.496676 3.444341 4.712645 2.309075 13 C 4.000998 4.642671 2.887443 1.864961 3.433542 14 C 4.048160 4.871535 3.765725 2.835079 4.714767 15 C 3.817238 4.029422 3.602568 2.855022 3.299160 16 C 3.934354 4.563158 4.946471 4.138557 5.623987 17 C 3.691096 3.643543 4.818592 4.148994 4.495728 18 C 3.750175 3.944428 5.381820 4.658969 5.531312 19 H 4.650029 5.654782 3.859536 2.949396 5.224139 20 H 4.282021 4.304490 3.567176 2.983410 2.641331 21 H 4.475867 5.178628 5.755457 4.979625 6.626061 22 H 4.082254 3.648429 5.557345 4.995926 4.853782 23 H 4.180874 4.171821 6.413280 5.741113 6.484969 24 H 6.242375 6.466229 3.619333 4.751684 2.472793 25 H 5.316170 5.219230 4.079871 5.128539 2.450396 26 C 5.749298 6.341828 3.769269 5.390236 4.002678 27 C 5.634522 5.890926 4.251907 5.752968 3.679749 28 H 2.146426 1.082628 6.300754 6.669630 5.996313 29 H 3.854914 3.380172 4.335367 5.037610 2.778094 30 H 2.143153 3.384987 2.738855 3.593716 3.836184 31 H 6.121023 6.754091 4.629186 6.272894 5.034471 32 H 6.639741 7.254116 3.945823 5.473017 4.202511 33 H 5.072001 5.223238 4.653212 6.142497 4.088160 34 H 3.913662 4.795831 3.017951 4.576442 3.879699 35 H 5.148079 6.114264 2.343017 3.889975 3.737615 36 H 3.383917 2.146316 6.034717 6.499800 4.914312 37 H 1.082557 2.146941 5.012250 5.447729 5.579279 38 C 6.373865 6.865073 2.898317 1.872353 2.815440 39 C 7.012524 7.356635 4.148023 2.855540 3.797331 40 C 7.157917 7.618851 3.257501 2.854277 2.918490 41 C 8.235814 8.459411 5.293064 4.157878 4.629289 42 H 6.735740 7.072269 4.457055 2.976140 4.269205 43 C 8.358553 8.687363 4.624752 4.155855 3.936956 44 H 7.004121 7.553729 2.836728 2.971579 2.769161 45 C 8.842628 9.069348 5.488129 4.675406 4.687936 46 H 8.855372 8.996786 6.242289 5.001019 5.533906 47 H 9.059643 9.377639 5.212392 4.998908 4.480163 48 H 9.843446 10.000301 6.535422 5.758149 5.621354 49 H 5.791624 6.763771 2.498622 1.478360 4.124492 50 H 6.664385 6.825049 5.201660 6.664702 4.475525 11 12 13 14 15 11 C 0.000000 12 C 2.650607 0.000000 13 C 5.062811 5.498805 0.000000 14 C 5.748555 6.615357 1.395626 0.000000 15 C 5.504067 5.353459 1.398484 2.397541 0.000000 16 C 6.696973 7.448951 2.424964 1.389266 2.774303 17 C 6.482573 6.346442 2.423657 2.772287 1.386175 18 C 7.021137 7.328132 2.799374 2.401825 2.403000 19 H 5.812143 7.029321 2.150805 1.084983 3.385263 20 H 5.367411 4.727180 2.154839 3.386118 1.085966 21 H 7.397042 8.375358 3.403515 2.147386 3.857224 22 H 7.044588 6.558711 3.402556 3.855090 2.144000 23 H 7.912836 8.181773 3.882346 3.384392 3.384312 24 H 3.138576 1.097319 5.815427 7.008741 5.753480 25 H 3.589490 1.090655 5.638551 6.812993 5.218337 26 C 1.522751 2.420038 6.411504 7.207155 6.700345 27 C 2.462555 1.512130 6.543540 7.492978 6.508207 28 H 6.451450 6.536431 5.400595 5.455530 4.729065 29 H 4.384660 2.872820 4.790553 5.825908 3.998162 30 H 2.985858 4.512029 3.366057 3.509078 3.849882 31 H 2.181339 3.393299 7.222696 7.890218 7.550759 32 H 2.153650 2.735047 6.751292 7.613234 7.120327 33 H 2.791415 2.147813 6.651280 7.501967 6.513585 34 H 1.094998 3.289597 5.151613 5.643945 5.557936 35 H 1.087476 3.492130 5.047792 5.619684 5.741853 36 H 6.118097 5.201767 5.568723 6.199255 4.549062 37 H 5.222981 6.267983 4.383957 4.075233 4.397489 38 C 5.159187 4.883194 3.077559 4.263699 3.500566 39 C 6.461859 5.975209 3.393097 4.491801 3.557923 40 C 5.048860 4.484816 4.326153 5.533037 4.668270 41 C 7.447876 6.613066 4.749943 5.853062 4.733635 42 H 6.864127 6.552602 2.935761 3.854077 3.078127 43 C 6.255968 5.299204 5.456429 6.686634 5.617388 44 H 4.241366 3.878412 4.637146 5.789776 5.082315 45 C 7.360188 6.318650 5.630945 6.822466 5.645268 46 H 8.445715 7.557151 5.310294 6.309440 5.174576 47 H 6.499712 5.407711 6.407862 7.645143 6.564471 48 H 8.307326 7.094026 6.670955 7.855644 6.606483 49 H 4.751128 5.857636 2.712811 3.054034 3.997782 50 H 3.426385 2.180432 7.535225 8.535000 7.451519 16 17 18 19 20 16 C 0.000000 17 C 2.404717 0.000000 18 C 1.386842 1.389947 0.000000 19 H 2.139563 3.857215 3.380178 0.000000 20 H 3.860189 2.137892 3.382610 4.289667 0.000000 21 H 1.082926 3.387099 2.145393 2.461428 4.943115 22 H 3.386186 1.082823 2.147595 4.940010 2.458402 23 H 2.144680 2.146794 1.082980 4.273796 4.274565 24 H 7.963036 6.876055 7.902493 7.358951 5.045283 25 H 7.505182 6.085165 7.182731 7.373807 4.472889 26 C 8.137225 7.685440 8.350142 7.309381 6.383979 27 C 8.290646 7.404775 8.247702 7.806081 6.017126 28 H 4.887034 4.054436 4.145462 6.253445 5.082339 29 H 6.165295 4.467878 5.566311 6.606771 3.389756 30 H 4.092846 4.384502 4.491678 3.714162 4.271497 31 H 8.764195 8.453751 9.019882 7.931709 7.311691 32 H 8.661678 8.225518 8.934480 7.646106 6.738878 33 H 8.142975 7.234625 8.017557 7.878650 6.101003 34 H 6.427424 6.346608 6.743841 5.725232 5.567660 35 H 6.696399 6.794678 7.217861 5.488604 5.706376 36 H 5.982492 4.239389 5.051969 7.114722 4.341664 37 H 3.780726 4.123247 3.802415 4.536937 5.042870 38 C 5.430166 4.849844 5.670371 4.514688 3.129290 39 C 5.465842 4.725082 5.563724 4.861091 3.194770 40 C 6.730635 6.034913 6.942263 5.715482 4.109598 41 C 6.757110 5.810881 6.739529 6.227129 4.196356 42 H 4.681783 4.064862 4.770959 4.297999 2.979883 43 C 7.817330 6.919929 7.917871 6.915491 4.929567 44 H 7.036991 6.462254 7.322739 5.883956 4.566539 45 C 7.829348 6.823612 7.830095 7.134153 4.966546 46 H 7.064868 6.070058 6.960344 6.730206 4.693114 47 H 8.801326 7.875500 8.901800 7.837573 5.827839 48 H 8.819998 7.723943 8.762053 8.178901 5.882986 49 H 4.440333 5.134589 5.313184 2.628332 4.337909 50 H 9.344844 8.358857 9.261733 8.849104 6.873874 21 22 23 24 25 21 H 0.000000 22 H 4.281897 0.000000 23 H 2.472091 2.473313 0.000000 24 H 8.911882 7.118048 8.814352 0.000000 25 H 8.478018 6.121017 7.963239 1.750054 0.000000 26 C 8.872732 8.119504 9.216679 2.769275 3.416584 27 C 9.122811 7.641696 9.051216 2.158018 2.214244 28 H 5.356009 3.918526 4.088172 7.516289 6.200859 29 H 7.127792 4.314970 6.185349 3.700674 2.147476 30 H 4.657612 5.103154 5.269675 5.248123 4.929458 31 H 9.419783 8.895300 9.838349 3.798374 4.300408 32 H 9.418203 8.690710 9.860451 2.633777 3.791260 33 H 8.934842 7.407634 8.727952 3.056536 2.494381 34 H 7.040665 6.903657 7.547410 4.001192 4.053903 35 H 7.324982 7.481098 8.158578 3.731989 4.479092 36 H 6.774358 3.755026 5.249908 6.120183 4.527127 37 H 4.065159 4.612602 4.096992 7.170958 6.346437 38 C 6.353869 5.457181 6.718558 4.581428 5.138600 39 C 6.383580 5.230644 6.534452 5.692802 6.039349 40 C 7.657328 6.546065 7.987866 3.894317 4.833509 41 C 7.673555 6.146310 7.648130 6.164228 6.590678 42 H 5.561652 4.623504 5.697378 6.421474 6.566442 43 C 8.763500 7.300539 8.924193 4.549000 5.502019 44 H 7.932591 7.009023 8.381280 3.222028 4.435131 45 C 8.771197 7.124628 8.774224 5.669369 6.351250 46 H 7.942879 6.317169 7.779292 7.146934 7.444814 47 H 9.748345 8.220971 9.910709 4.501278 5.655976 48 H 9.760366 7.940893 9.668911 6.375002 7.064402 49 H 5.033139 6.097959 6.364969 5.828671 6.420614 50 H 10.194864 8.530891 10.056899 2.465782 2.677305 26 27 28 29 30 26 C 0.000000 27 C 1.531962 0.000000 28 H 7.357229 6.883039 0.000000 29 H 4.776100 3.766252 4.272591 0.000000 30 H 4.395696 4.783759 4.278980 4.283232 0.000000 31 H 1.090875 2.184496 7.706266 5.532185 4.815362 32 H 1.094341 2.149817 8.296326 5.426543 5.132049 33 H 2.162433 1.094184 6.146888 3.472636 4.554744 34 H 2.160903 2.909433 5.766501 4.411819 2.412445 35 H 2.190664 3.404854 7.133280 5.280850 3.213319 36 H 6.681305 5.763822 2.474816 2.453447 4.938016 37 H 6.433296 6.491550 2.475442 4.937207 2.463059 38 C 6.067434 6.182869 7.796414 5.352619 5.240959 39 C 7.381123 7.361744 8.183307 5.964117 6.181492 40 C 5.646052 5.752373 8.614415 5.591512 5.887456 41 C 8.183439 8.052508 9.275848 6.703818 7.462966 42 H 7.925128 7.912546 7.805057 6.148263 6.090973 43 C 6.654162 6.607166 9.657719 6.372112 7.218811 44 H 4.726511 4.983599 8.596362 5.488099 5.543739 45 C 7.866014 7.718593 9.960523 6.889399 7.916053 46 H 9.210348 9.021987 9.734192 7.376416 8.248501 47 H 6.664883 6.608067 10.376624 6.834443 7.853279 48 H 8.703206 8.485816 10.873784 7.675604 8.969762 49 H 6.053927 6.714571 7.637326 6.430542 4.162067 50 H 2.181963 1.090863 7.783737 4.470910 5.873007 31 32 33 34 35 31 H 0.000000 32 H 1.758497 0.000000 33 H 2.470211 3.051335 0.000000 34 H 2.408115 3.037493 2.819894 0.000000 35 H 2.700638 2.406589 3.845361 1.760392 0.000000 36 H 7.212558 7.516946 5.112439 5.749280 6.993114 37 H 6.700965 7.323646 5.920301 4.424675 5.611663 38 C 7.085567 5.918159 6.755002 5.834956 5.004379 39 C 8.410723 7.264249 7.871730 7.064242 6.354999 40 C 6.692397 5.280584 6.505287 5.917919 4.893834 41 C 9.248608 7.950371 8.644416 8.144815 7.370927 42 H 8.916829 7.924085 8.305479 7.326201 6.763536 43 C 7.712528 6.183293 7.416057 7.168453 6.150292 44 H 5.748317 4.270431 5.815950 5.198129 4.037501 45 C 8.939596 7.479674 8.440884 8.191026 7.284423 46 H 10.276486 9.009554 9.566835 9.094465 8.387617 47 H 7.694612 6.057022 7.510057 7.489500 6.400037 48 H 9.776652 8.259589 9.237262 9.167960 8.251430 49 H 6.816883 6.037206 7.141553 5.151508 4.178884 50 H 2.592249 2.445574 1.762894 3.914398 4.262919 36 37 38 39 40 36 H 0.000000 37 H 4.281235 0.000000 38 C 7.102906 7.008536 0.000000 39 C 7.460421 7.619703 1.396400 0.000000 40 C 7.661411 7.874153 1.397614 2.394927 0.000000 41 C 8.294422 8.904063 2.425724 1.389139 2.770620 42 H 7.315854 7.248223 2.151980 1.084986 3.383494 43 C 8.474649 9.121617 2.426011 2.771982 1.387097 44 H 7.680787 7.719201 2.152304 3.383011 1.085393 45 C 8.768610 9.585212 2.803539 2.404003 2.403096 46 H 8.766241 9.493892 3.403376 2.145938 3.853429 47 H 9.070093 9.856615 3.404336 3.854848 2.145165 48 H 9.554041 10.610593 3.886322 3.386372 3.384906 49 H 7.787776 6.042072 2.766346 3.601415 3.607196 50 H 6.480402 7.534216 6.899155 8.057538 6.295368 41 42 43 44 45 41 C 0.000000 42 H 2.138780 0.000000 43 C 2.402262 3.856867 0.000000 44 H 3.855943 4.287716 2.137504 0.000000 45 C 1.387245 3.381384 1.389085 3.381550 0.000000 46 H 1.082817 2.458291 3.384755 4.938755 2.145213 47 H 3.384273 4.939731 1.082869 2.458389 2.146534 48 H 2.145805 4.274509 2.146725 4.274090 1.082785 49 H 4.841981 3.628552 4.845352 3.634942 5.358576 50 H 8.611500 8.690570 6.983658 5.501275 8.129133 46 47 48 49 50 46 H 0.000000 47 H 4.280294 0.000000 48 H 2.473069 2.473215 0.000000 49 H 5.628160 5.633798 6.408070 0.000000 50 H 9.581232 6.825693 8.798077 7.619361 0.000000 Symmetry turned off by external request. Stoichiometry C22H25OPSi Framework group C1[X(C22H25OPSi)] Deg. of freedom 144 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295574 0.1950545 0.1288346 Leave Link 202 at Sun May 1 14:25:11 2016, MaxMem= 1073741824 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. 937 basis functions, 1511 primitive gaussians, 1062 cartesian basis functions 97 alpha electrons 97 beta electrons nuclear repulsion energy 2553.1003449389 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= 50 NActive= 50 NUniq= 50 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= -0.0044335362 Hartrees. Nuclear repulsion after empirical dispersion term = 2553.0959114027 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= 50. 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 : 1,4-Dioxane, Eps= 2.079130 Eps(inf)= 1.922800 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 50 GePol: Total number of spheres = 50 GePol: Number of exposed spheres = 49 ( 98.00%) GePol: Number of points = 3805 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.21D-09 GePol: Maximum weight of points = 0.20664 GePol: Number of points with low weight = 237 GePol: Fraction of low-weight points (<1% of avg) = 6.23% GePol: Cavity surface area = 409.990 Ang**2 GePol: Cavity volume = 526.910 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0094230306 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2553.0864883721 Hartrees. Leave Link 301 at Sun May 1 14:25:11 2016, MaxMem= 1073741824 cpu: 0.6 (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= 72010 NPrTT= 221433 LenC2= 62598 LenP2D= 133629. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 937 RedAO= T EigKep= 5.86D-06 NBF= 937 NBsUse= 937 1.00D-06 EigRej= -1.00D+00 NBFU= 937 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= 1043 1043 1043 1043 1043 MxSgAt= 50 MxSgA2= 50. Leave Link 302 at Sun May 1 14:25:16 2016, MaxMem= 1073741824 cpu: 18.9 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun May 1 14:25:16 2016, MaxMem= 1073741824 cpu: 1.2 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "red1_m1IRC2r_H25C22OSiP_m062xdef2tzvp_373diosmd.chk" B after Tr= 0.000010 0.000152 0.000011 Rot= 1.000000 -0.000027 -0.000034 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= -1558.86267699532 Leave Link 401 at Sun May 1 14:25:41 2016, MaxMem= 1073741824 cpu: 100.0 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 3402318 IEndB= 3402318 NGot= 1073741824 MDV= 1071472637 LenX= 1071472637 LenY= 1070343731 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= 43434075. Iteration 1 A*A^-1 deviation from unit magnitude is 1.22D-14 for 3516. Iteration 1 A*A^-1 deviation from orthogonality is 7.11D-15 for 3313 1045. Iteration 1 A^-1*A deviation from unit magnitude is 1.28D-14 for 3516. Iteration 1 A^-1*A deviation from orthogonality is 3.98D-14 for 3715 2905. E= -1559.44572819808 DIIS: error= 4.46D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1559.44572819808 IErMin= 1 ErrMin= 4.46D-04 ErrMax= 4.46D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.34D-04 BMatP= 3.34D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.46D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.677 Goal= None Shift= 0.000 RMSDP=3.97D-05 MaxDP=1.70D-03 OVMax= 6.81D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 3.97D-05 CP: 1.00D+00 E= -1559.44622261607 Delta-E= -0.000494417989 Rises=F Damp=F DIIS: error= 9.24D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1559.44622261607 IErMin= 2 ErrMin= 9.24D-05 ErrMax= 9.24D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-05 BMatP= 3.34D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.120D+00 0.112D+01 Coeff: -0.120D+00 0.112D+01 Gap= 0.277 Goal= None Shift= 0.000 RMSDP=9.25D-06 MaxDP=5.17D-04 DE=-4.94D-04 OVMax= 2.39D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 8.07D-06 CP: 1.00D+00 1.11D+00 E= -1559.44624739063 Delta-E= -0.000024774558 Rises=F Damp=F DIIS: error= 2.56D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1559.44624739063 IErMin= 3 ErrMin= 2.56D-05 ErrMax= 2.56D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.11D-06 BMatP= 1.04D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.514D-01 0.338D+00 0.713D+00 Coeff: -0.514D-01 0.338D+00 0.713D+00 Gap= 0.277 Goal= None Shift= 0.000 RMSDP=2.94D-06 MaxDP=1.65D-04 DE=-2.48D-05 OVMax= 6.41D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 2.83D-06 CP: 1.00D+00 1.13D+00 1.07D+00 E= -1559.44624926564 Delta-E= -0.000001875014 Rises=F Damp=F DIIS: error= 1.53D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1559.44624926564 IErMin= 4 ErrMin= 1.53D-05 ErrMax= 1.53D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.04D-07 BMatP= 2.11D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.266D-02-0.420D-01 0.355D+00 0.690D+00 Coeff: -0.266D-02-0.420D-01 0.355D+00 0.690D+00 Gap= 0.277 Goal= None Shift= 0.000 RMSDP=1.53D-06 MaxDP=1.15D-04 DE=-1.88D-06 OVMax= 3.50D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 1.19D-06 CP: 1.00D+00 1.13D+00 1.18D+00 8.64D-01 E= -1559.44624996030 Delta-E= -0.000000694656 Rises=F Damp=F DIIS: error= 4.73D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1559.44624996030 IErMin= 5 ErrMin= 4.73D-06 ErrMax= 4.73D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.06D-08 BMatP= 7.04D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.312D-02-0.498D-01 0.964D-01 0.312D+00 0.638D+00 Coeff: 0.312D-02-0.498D-01 0.964D-01 0.312D+00 0.638D+00 Gap= 0.277 Goal= None Shift= 0.000 RMSDP=5.77D-07 MaxDP=3.86D-05 DE=-6.95D-07 OVMax= 1.05D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 3.47D-07 CP: 1.00D+00 1.14D+00 1.22D+00 9.72D-01 9.32D-01 E= -1559.44625003311 Delta-E= -0.000000072814 Rises=F Damp=F DIIS: error= 1.70D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1559.44625003311 IErMin= 6 ErrMin= 1.70D-06 ErrMax= 1.70D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.35D-09 BMatP= 6.06D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.156D-02-0.129D-01-0.128D-01 0.161D-01 0.223D+00 0.786D+00 Coeff: 0.156D-02-0.129D-01-0.128D-01 0.161D-01 0.223D+00 0.786D+00 Gap= 0.277 Goal= None Shift= 0.000 RMSDP=2.55D-07 MaxDP=1.83D-05 DE=-7.28D-08 OVMax= 7.31D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.46D-07 CP: 1.00D+00 1.14D+00 1.24D+00 9.96D-01 1.03D+00 CP: 1.10D+00 E= -1559.44625004260 Delta-E= -0.000000009490 Rises=F Damp=F DIIS: error= 6.52D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1559.44625004260 IErMin= 7 ErrMin= 6.52D-07 ErrMax= 6.52D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.71D-10 BMatP= 5.35D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.152D-03 0.224D-02-0.174D-01-0.391D-01-0.117D-01 0.305D+00 Coeff-Com: 0.761D+00 Coeff: 0.152D-03 0.224D-02-0.174D-01-0.391D-01-0.117D-01 0.305D+00 Coeff: 0.761D+00 Gap= 0.277 Goal= None Shift= 0.000 RMSDP=1.07D-07 MaxDP=9.35D-06 DE=-9.49D-09 OVMax= 2.71D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 5.06D-08 CP: 1.00D+00 1.14D+00 1.24D+00 1.01D+00 1.08D+00 CP: 1.24D+00 9.88D-01 E= -1559.44625004397 Delta-E= -0.000000001372 Rises=F Damp=F DIIS: error= 3.52D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1559.44625004397 IErMin= 8 ErrMin= 3.52D-07 ErrMax= 3.52D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.21D-10 BMatP= 9.71D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.174D-03 0.348D-02-0.786D-02-0.252D-01-0.423D-01 0.512D-01 Coeff-Com: 0.400D+00 0.621D+00 Coeff: -0.174D-03 0.348D-02-0.786D-02-0.252D-01-0.423D-01 0.512D-01 Coeff: 0.400D+00 0.621D+00 Gap= 0.277 Goal= None Shift= 0.000 RMSDP=3.50D-08 MaxDP=2.32D-06 DE=-1.37D-09 OVMax= 7.84D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.75D-08 CP: 1.00D+00 1.14D+00 1.24D+00 1.02D+00 1.09D+00 CP: 1.27D+00 1.10D+00 1.01D+00 E= -1559.44625004408 Delta-E= -0.000000000112 Rises=F Damp=F DIIS: error= 9.21D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1559.44625004408 IErMin= 9 ErrMin= 9.21D-08 ErrMax= 9.21D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-11 BMatP= 2.21D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.818D-04 0.114D-02-0.107D-02-0.572D-02-0.158D-01-0.101D-01 Coeff-Com: 0.792D-01 0.250D+00 0.703D+00 Coeff: -0.818D-04 0.114D-02-0.107D-02-0.572D-02-0.158D-01-0.101D-01 Coeff: 0.792D-01 0.250D+00 0.703D+00 Gap= 0.277 Goal= None Shift= 0.000 RMSDP=8.67D-09 MaxDP=5.09D-07 DE=-1.12D-10 OVMax= 2.21D-06 Error on total polarization charges = 0.01175 SCF Done: E(RM062X) = -1559.44625004 A.U. after 9 cycles NFock= 9 Conv=0.87D-08 -V/T= 2.0037 KE= 1.553639912810D+03 PE=-8.764364613854D+03 EE= 3.098191962627D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.91 (included in total energy above) Leave Link 502 at Sun May 1 15:46:45 2016, MaxMem= 1073741824 cpu: 19434.3 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sun May 1 15:46:46 2016, MaxMem= 1073741824 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: 1 937 NBasis= 937 NAE= 97 NBE= 97 NFC= 0 NFV= 0 NROrb= 937 NOA= 97 NOB= 97 NVA= 840 NVB= 840 **** Warning!!: The largest alpha MO coefficient is 0.42275671D+02 Leave Link 801 at Sun May 1 15:46:46 2016, MaxMem= 1073741824 cpu: 0.1 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Sun May 1 15:46:46 2016, MaxMem= 1073741824 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 Sun May 1 15:46:46 2016, MaxMem= 1073741824 cpu: 1.3 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Sun May 1 15:46:46 2016, MaxMem= 1073741824 cpu: 0.1 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Sun May 1 15:46:46 2016, MaxMem= 1073741824 cpu: 0.1 (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= 72010 NPrTT= 221433 LenC2= 62598 LenP2D= 133629. 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 = 273 Leave Link 701 at Sun May 1 15:47:45 2016, MaxMem= 1073741824 cpu: 235.3 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun May 1 15:47:45 2016, MaxMem= 1073741824 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 Sun May 1 16:08:16 2016, MaxMem= 1073741824 cpu: 4918.1 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 4.78452808D-01-5.41719832D-02 6.56534025D-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 -0.000423469 0.000456254 0.000075236 2 6 -0.000203654 0.000080476 -0.000021029 3 6 -0.000100062 0.000148502 -0.000041928 4 6 -0.000270373 0.000058186 -0.000047624 5 6 -0.000106067 0.000116572 -0.000085750 6 6 -0.000238142 0.000091889 -0.000096700 7 6 -0.000157558 0.000098148 -0.000112396 8 8 0.000321996 -0.000342040 -0.000003226 9 14 0.000211742 -0.000334075 -0.000139797 10 1 -0.000054050 0.000109908 -0.000094030 11 6 -0.000226213 0.000080748 -0.000873712 12 6 0.000353617 0.000071356 0.000184126 13 6 -0.000009419 -0.000192687 -0.000000658 14 6 0.000019714 -0.000215548 0.000041256 15 6 0.000002817 -0.000110212 0.000005737 16 6 0.000048068 -0.000162108 0.000090271 17 6 0.000025962 -0.000052589 0.000053477 18 6 0.000050667 -0.000085406 0.000095845 19 1 0.000001680 -0.000018692 0.000001172 20 1 -0.000000246 -0.000012718 -0.000002035 21 1 0.000005953 -0.000012697 0.000007525 22 1 0.000002084 0.000000613 0.000003654 23 1 0.000005015 -0.000002428 0.000008509 24 1 0.000031337 0.000041378 0.000022136 25 1 0.000036362 0.000006950 0.000021335 26 6 0.000211581 0.000005648 -0.000088564 27 6 0.000552615 -0.000223401 0.000129631 28 1 -0.000010210 0.000006584 -0.000010081 29 1 -0.000003878 0.000012691 0.000001446 30 1 -0.000020475 -0.000008821 -0.000001617 31 1 -0.000061188 -0.000113590 0.000028960 32 1 0.000304588 -0.000009963 0.000109205 33 1 0.000127043 -0.000089737 -0.000007653 34 1 -0.001356458 0.000350632 0.000070927 35 1 0.000457599 0.000294972 0.001032829 36 1 -0.000004378 0.000008337 -0.000004309 37 1 -0.000017982 0.000004803 -0.000010047 38 6 0.000078862 -0.000053335 -0.000055057 39 6 0.000059870 -0.000025353 -0.000011742 40 6 0.000075593 -0.000045725 -0.000099365 41 6 0.000055463 0.000004602 -0.000028026 42 1 0.000004020 -0.000003016 0.000001322 43 6 0.000067695 -0.000012850 -0.000114822 44 1 0.000004992 -0.000001397 -0.000010027 45 6 0.000055573 0.000012902 -0.000076406 46 1 0.000002578 0.000000236 -0.000000233 47 1 0.000004650 0.000000828 -0.000010175 48 1 0.000003644 0.000002452 -0.000006272 49 1 0.000001335 -0.000013222 -0.000002724 50 1 0.000079108 0.000075943 0.000071404 ------------------------------------------------------------------- Cartesian Forces: Max 0.001356458 RMS 0.000204386 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Sun May 1 16:08:16 2016, MaxMem= 1073741824 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 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 0.334553 1.728743 -0.114549 2 6 1.808814 0.786203 0.405829 3 6 2.136818 0.635118 1.749658 4 6 2.563042 0.113114 -0.551701 5 6 3.212072 -0.156545 2.128986 6 6 3.631095 -0.687871 -0.174426 7 6 3.960901 -0.819816 1.167496 8 8 -0.360720 0.816574 -1.368260 9 14 -1.197466 -0.602115 -1.344350 10 1 -0.604507 1.067553 0.754012 11 6 1.019040 2.891808 -1.462875 12 6 0.219327 3.204983 1.044733 13 6 -0.111370 -1.988642 -0.731147 14 6 0.526902 -2.832874 -1.640902 15 6 0.189682 -2.132070 0.626996 16 6 1.441873 -3.787169 -1.214042 17 6 1.104672 -3.079385 1.059282 18 6 1.733152 -3.907332 0.136531 19 1 0.311601 -2.742804 -2.700487 20 1 -0.287749 -1.484572 1.356467 21 1 1.927382 -4.434111 -1.934094 22 1 1.334790 -3.169189 2.113553 23 1 2.450247 -4.645958 0.472765 24 1 -0.831094 3.518240 0.993799 25 1 0.390638 2.878425 2.071155 26 6 0.942427 4.331095 -0.971596 27 6 1.127438 4.307750 0.548974 28 1 4.793318 -1.445645 1.463305 29 1 1.544077 1.122036 2.514245 30 1 2.297034 0.196737 -1.599507 31 1 1.680659 4.970383 -1.457736 32 1 -0.044232 4.746057 -1.199394 33 1 2.168077 4.071627 0.790953 34 1 2.063399 2.597815 -1.610864 35 1 0.497943 2.734636 -2.404342 36 1 3.458613 -0.261192 3.178049 37 1 4.199533 -1.216584 -0.928926 38 6 -2.737083 -0.444999 -0.290501 39 6 -3.309006 -1.562617 0.320866 40 6 -3.372638 0.789060 -0.127734 41 6 -4.474158 -1.453690 1.069372 42 1 -2.834904 -2.533297 0.219858 43 6 -4.535795 0.905173 0.619005 44 1 -2.949058 1.676077 -0.588014 45 6 -5.088370 -0.218924 1.219525 46 1 -4.900149 -2.332002 1.537978 47 1 -5.012038 1.870775 0.734818 48 1 -5.995273 -0.130695 1.804473 49 1 -1.552235 -0.890301 -2.750280 50 1 0.897508 5.276653 0.994330 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.37039 NET REACTION COORDINATE UP TO THIS POINT = 2.95915 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. Point Number 9 in REVERSE 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 Sun May 1 16:08:17 2016, MaxMem= 1073741824 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 0.328070 1.734629 -0.113604 2 6 0 1.801309 0.789009 0.405262 3 6 0 2.133365 0.639683 1.748413 4 6 0 2.553700 0.114708 -0.553175 5 6 0 3.208802 -0.152745 2.126099 6 6 0 3.623360 -0.684941 -0.177672 7 6 0 3.955842 -0.816490 1.163688 8 8 0 -0.353652 0.808196 -1.370101 9 14 0 -1.194745 -0.606539 -1.346369 10 1 0 -0.624488 1.085944 0.746409 11 6 0 0.998092 2.900008 -1.463386 12 6 0 0.231703 3.209084 1.052408 13 6 0 -0.111569 -1.994582 -0.731281 14 6 0 0.527456 -2.839679 -1.639618 15 6 0 0.189739 -2.135315 0.627055 16 6 0 1.443363 -3.792366 -1.211158 17 6 0 1.105598 -3.081021 1.061010 18 6 0 1.734797 -3.909954 0.139618 19 1 0 0.312022 -2.751675 -2.699364 20 1 0 -0.288251 -1.487012 1.355506 21 1 0 1.929435 -4.440274 -1.929994 22 1 0 1.335888 -3.168802 2.115434 23 1 0 2.452552 -4.647373 0.477143 24 1 0 -0.815783 3.533980 1.004266 25 1 0 0.402737 2.881820 2.078653 26 6 0 0.948213 4.337158 -0.964796 27 6 0 1.149159 4.303124 0.554374 28 1 0 4.788808 -1.442217 1.458105 29 1 0 1.543898 1.128473 2.514217 30 1 0 2.284239 0.195857 -1.600289 31 1 0 1.692669 4.966067 -1.455012 32 1 0 -0.033587 4.770140 -1.180324 33 1 0 2.190361 4.049690 0.783432 34 1 0 2.032919 2.595632 -1.624910 35 1 0 0.465609 2.752579 -2.395664 36 1 0 3.457087 -0.256752 3.174807 37 1 0 4.190269 -1.213727 -0.933268 38 6 0 -2.734634 -0.446696 -0.292135 39 6 0 -3.306945 -1.563429 0.320582 40 6 0 -3.370436 0.787506 -0.130991 41 6 0 -4.472337 -1.453587 1.068672 42 1 0 -2.832879 -2.534284 0.220955 43 6 0 -4.533778 0.904642 0.615327 44 1 0 -2.946713 1.674046 -0.592187 45 6 0 -5.086579 -0.218655 1.217190 46 1 0 -4.898393 -2.331350 1.538257 47 1 0 -5.009990 1.870445 0.729618 48 1 0 -5.993618 -0.129621 1.801794 49 1 0 -1.551338 -0.896812 -2.751574 50 1 0 0.938972 5.273933 1.008762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.825884 0.000000 3 C 2.815156 1.391623 0.000000 4 C 2.787615 1.392615 2.397831 0.000000 5 C 4.108171 2.414378 1.388220 2.771138 0.000000 6 C 4.088687 2.414997 2.772097 1.387305 2.400511 7 C 4.615237 2.791926 2.404947 2.404320 1.387394 8 O 1.703469 2.792156 3.992340 3.098546 5.083099 9 Si 3.052825 3.740602 4.712437 3.898743 5.626295 10 H 1.437979 2.467598 2.967981 3.568346 4.258169 11 C 1.904980 2.931436 4.088223 3.317573 5.204896 12 C 1.882256 2.956217 3.271476 4.188642 4.617123 13 C 3.805499 3.563596 4.257695 3.403599 4.752037 14 C 4.826258 4.355642 5.115043 3.743585 5.346949 15 C 3.942610 3.346344 3.568717 3.470426 3.910557 16 C 5.744230 4.871338 5.373846 4.114731 5.244130 17 C 5.017445 3.986371 3.920774 3.862030 3.759346 18 C 5.822742 4.706936 4.842136 4.165149 4.498380 19 H 5.178160 4.938939 5.882289 4.224618 6.199263 20 H 3.594038 3.232568 3.246757 3.779584 3.821448 21 H 6.632727 5.728458 6.275208 4.799291 6.039170 22 H 5.479776 4.336540 3.908355 4.402952 3.550285 23 H 6.752211 5.475722 5.447107 4.873316 4.846922 24 H 2.407426 3.839641 4.198592 5.046827 5.572049 25 H 2.475402 3.022598 2.851544 4.382929 4.133380 26 C 2.807536 3.897973 4.736814 4.536089 5.901112 27 C 2.778047 3.577224 3.976831 4.554363 5.154339 28 H 5.697439 3.874532 3.386734 3.385997 2.146013 29 H 2.958227 2.151555 1.082978 3.384718 2.136366 30 H 2.899077 2.146458 3.381353 1.084269 3.855166 31 H 3.755489 4.573865 5.401273 5.009029 6.428473 32 H 3.237748 4.661580 5.507618 5.362874 6.758722 33 H 3.103596 3.305513 3.544373 4.171645 4.527741 34 H 2.435545 2.727476 3.900658 2.752237 4.796493 35 H 2.502586 3.672178 4.941570 3.835786 6.034266 36 H 4.956814 3.391991 2.142531 3.853822 1.082706 37 H 4.927600 3.392602 3.854530 2.141862 3.383591 38 C 3.764333 4.752694 5.389013 5.324452 6.423293 39 C 4.927376 5.624535 6.040644 6.158470 6.906872 40 C 3.817891 5.199472 5.817717 5.977146 7.018896 41 C 5.882721 6.695370 6.962695 7.379372 7.861949 42 H 5.322325 5.705606 6.088577 6.052409 6.767807 43 C 4.985758 6.339623 6.767930 7.226460 7.959148 44 H 3.310123 4.931724 5.688190 5.717306 6.972561 45 C 5.908025 7.008396 7.290167 7.849789 8.345287 46 H 6.824715 7.477053 7.636545 8.117325 8.415372 47 H 5.405955 6.904238 7.319852 7.870043 8.578578 48 H 6.863520 7.972143 8.163487 8.869172 9.208162 49 H 4.173193 4.903860 6.015624 4.765235 6.855966 50 H 3.762922 4.606776 4.842513 5.627130 5.987437 6 7 8 9 10 6 C 0.000000 7 C 1.388200 0.000000 8 O 4.412252 5.256561 0.000000 9 Si 4.958441 5.733500 1.646049 0.000000 10 H 4.694057 4.977228 2.151769 2.751257 0.000000 11 C 4.625684 5.427906 2.492307 4.137403 3.287368 12 C 5.308471 5.485147 3.460556 4.727353 2.309637 13 C 3.996416 4.639250 2.884833 1.865012 3.454895 14 C 4.045344 4.868845 3.762444 2.835294 4.736097 15 C 3.813256 4.026264 3.598355 2.854533 3.324713 16 C 3.934027 4.561610 4.941628 4.138525 5.648538 17 C 3.689805 3.641776 4.813078 4.148508 4.522805 18 C 3.750740 3.943511 5.376041 4.658641 5.558185 19 H 4.647072 5.652038 3.857816 2.950009 5.241920 20 H 4.277225 4.301013 3.563873 2.982801 2.665363 21 H 4.476889 5.177741 5.750861 4.979824 6.650168 22 H 4.081720 3.647376 5.551578 4.995336 4.880591 23 H 4.183353 4.172156 6.407053 5.740760 6.512419 24 H 6.237168 6.459134 3.644322 4.776295 2.469001 25 H 5.308974 5.209531 4.094624 5.143090 2.460739 26 C 5.744341 6.335327 3.783212 5.401667 3.996499 27 C 5.615902 5.870194 4.263398 5.762941 3.678715 28 H 2.146510 1.082611 6.285539 6.660807 6.016800 29 H 3.854725 3.379983 4.334881 5.041286 2.798008 30 H 2.143102 3.385066 2.717796 3.579336 3.841867 31 H 6.106805 6.739252 4.634925 6.277173 5.027010 32 H 6.643529 7.253990 3.979379 5.503139 4.199377 33 H 5.039240 5.190494 4.649407 6.138034 4.087608 34 H 3.922519 4.807961 2.992587 4.555140 3.868349 35 H 5.167923 6.130985 2.345974 3.891204 3.720029 36 H 3.383802 2.146314 6.025947 6.496379 4.935505 37 H 1.082555 2.147086 4.992616 5.434861 5.593897 38 C 6.363485 6.857013 2.899282 1.873023 2.807183 39 C 7.003508 7.349613 4.147885 2.855828 3.794217 40 C 7.147270 7.610739 3.261412 2.855545 2.898125 41 C 8.227059 8.452758 5.294038 4.158428 4.621581 42 H 6.727703 7.065853 4.455355 2.975935 4.273071 43 C 8.348324 8.679668 4.628680 4.157049 3.915686 44 H 6.993032 7.545272 2.842325 2.973087 2.744163 45 C 8.833239 9.062320 5.490819 4.676394 4.672673 46 H 8.847335 8.990693 6.242592 5.001305 5.529121 47 H 9.049194 9.369855 5.217152 5.000126 4.455149 48 H 9.834273 9.993534 6.538320 5.759129 5.605264 49 H 5.783369 6.757571 2.499995 1.478519 4.126289 50 H 6.642420 6.798438 5.222324 6.684261 4.478001 11 12 13 14 15 11 C 0.000000 12 C 2.648036 0.000000 13 C 5.071917 5.511581 0.000000 14 C 5.761646 6.627368 1.395571 0.000000 15 C 5.511611 5.361463 1.398453 2.397497 0.000000 16 C 6.711911 7.457355 2.424896 1.389271 2.774242 17 C 6.492830 6.350526 2.423665 2.772344 1.386173 18 C 7.034767 7.333019 2.799318 2.401842 2.402945 19 H 5.825793 7.043642 2.150806 1.084996 3.385250 20 H 5.370920 4.734505 2.154885 3.386127 1.086007 21 H 7.413829 8.383894 3.403530 2.147502 3.857185 22 H 7.053546 6.559472 3.402604 3.855166 2.144067 23 H 7.927425 8.184559 3.882307 3.384440 3.384263 24 H 3.127518 1.097772 5.837212 7.029790 5.770118 25 H 3.591771 1.090658 5.651508 6.824709 5.227250 26 C 1.521998 2.419721 6.424064 7.220763 6.708366 27 C 2.462297 1.512179 6.550072 7.497983 6.509935 28 H 6.462163 6.524292 5.395574 5.450497 4.724665 29 H 4.388344 2.861413 4.798677 5.833844 4.005925 30 H 2.997557 4.508795 3.360520 3.507466 3.844783 31 H 2.179704 3.392428 7.227012 7.894396 7.551386 32 H 2.154502 2.737219 6.780059 7.644284 7.141555 33 H 2.791319 2.148326 6.642776 7.489983 6.502402 34 H 1.090688 3.284620 5.144654 5.639968 5.554324 35 H 1.083705 3.486016 5.063482 5.643473 5.753646 36 H 6.125735 5.188420 5.568922 6.199432 4.549242 37 H 5.233912 6.258946 4.376796 4.069257 4.391830 38 C 5.148349 4.896088 3.077218 4.264189 3.499757 39 C 6.452763 5.986191 3.391568 4.491528 3.556371 40 C 5.032095 4.498875 4.326729 5.534076 4.668229 41 C 7.435772 6.623349 4.748558 5.852693 4.732307 42 H 6.858926 6.562716 2.933182 3.853161 3.075762 43 C 6.237317 5.311431 5.456628 6.687362 5.617213 44 H 4.221784 3.894016 4.638558 5.791431 5.082825 45 C 7.344030 6.329350 5.630381 6.822647 5.644588 46 H 8.434779 7.566395 5.308286 6.308496 5.172795 47 H 6.478141 5.419547 6.408369 7.646036 6.564588 48 H 8.289997 7.103742 6.670311 7.855708 6.605810 49 H 4.751302 5.874342 2.712861 3.054924 3.997546 50 H 3.427904 2.183057 7.547364 8.544821 7.456809 16 17 18 19 20 16 C 0.000000 17 C 2.404755 0.000000 18 C 1.386852 1.389959 0.000000 19 H 2.139561 3.857285 3.380195 0.000000 20 H 3.860169 2.137851 3.382566 4.289717 0.000000 21 H 1.082947 3.387090 2.145324 2.461568 4.943116 22 H 3.386237 1.082843 2.147623 4.940099 2.458400 23 H 2.144729 2.146775 1.082997 4.273843 4.274506 24 H 7.980425 6.888626 7.916137 7.382295 5.060833 25 H 7.513356 6.089752 7.187658 7.387418 4.481863 26 C 8.148314 7.691426 8.357829 7.325641 6.390118 27 C 8.290995 7.401633 8.244370 7.813949 6.019438 28 H 4.882640 4.050851 4.141873 6.248267 5.078293 29 H 6.172777 4.474791 5.573231 6.614718 3.397078 30 H 4.094437 4.382880 4.492978 3.712890 4.264561 31 H 8.765373 8.451666 9.018225 7.938397 7.311997 32 H 8.689007 8.243910 8.956197 7.681448 6.756275 33 H 8.126145 7.218088 7.998623 7.868710 6.093099 34 H 6.428474 6.348108 6.747228 5.719233 5.562256 35 H 6.722750 6.810953 7.240708 5.514766 5.710843 36 H 5.982671 4.239591 5.052182 7.114912 4.341769 37 H 3.777843 4.120574 3.801324 4.530472 5.036895 38 C 5.430816 4.849541 5.670659 4.515506 3.127582 39 C 5.466242 4.724601 5.563999 4.860959 3.192088 40 C 6.731615 6.035002 6.942821 5.716891 4.108890 41 C 6.757441 5.810504 6.739836 6.226814 4.194040 42 H 4.681876 4.064015 4.771032 4.297199 2.976427 43 C 7.818193 6.920022 7.918438 6.916474 4.928730 44 H 7.038291 6.462580 7.323464 5.886132 4.566532 45 C 7.829970 6.823532 7.830583 7.134457 4.965060 46 H 7.064822 6.069405 6.960416 6.729229 4.690385 47 H 8.802261 7.875739 8.902431 7.838733 5.827442 48 H 8.820559 7.723885 8.762542 8.179040 5.881573 49 H 4.441322 5.134771 5.313822 2.629706 4.337261 50 H 9.347739 8.356779 9.259186 8.863050 6.880167 21 22 23 24 25 21 H 0.000000 22 H 4.281872 0.000000 23 H 2.472013 2.473279 0.000000 24 H 8.929436 7.126828 8.825781 0.000000 25 H 8.486054 6.122267 7.965885 1.750546 0.000000 26 C 8.884690 8.122656 9.223016 2.762967 3.417329 27 C 9.122933 7.635539 9.045230 2.157541 2.213748 28 H 5.351969 3.916100 4.085756 7.508658 6.190314 29 H 7.135166 4.320749 6.191584 3.692494 2.136864 30 H 4.661363 5.101657 5.272659 5.247562 4.928393 31 H 9.421302 8.891090 9.835084 3.793581 4.300559 32 H 9.447073 8.704269 9.880164 2.629136 3.791710 33 H 8.916852 7.389925 8.706404 3.058042 2.497422 34 H 7.043277 6.906861 7.553531 3.988504 4.056572 35 H 7.355051 7.494675 8.182925 3.716461 4.476625 36 H 6.774553 3.755236 5.250146 6.110509 4.514559 37 H 4.063919 4.611334 4.098639 7.166263 6.339603 38 C 6.354902 5.456683 6.718956 4.605261 5.151966 39 C 6.384434 5.230163 6.535061 5.714621 6.050851 40 C 7.658637 6.545860 7.988425 3.918951 4.848248 41 C 7.674306 6.145986 7.648808 6.184688 6.601679 42 H 5.562284 4.622800 5.697943 6.442521 6.576810 43 C 8.764696 7.300427 8.924840 4.570359 5.515409 44 H 7.934195 7.008927 8.381877 3.247904 4.450946 45 C 8.772188 7.124485 8.774948 5.689227 6.362991 46 H 7.943271 6.316701 7.779866 7.166236 7.454605 47 H 9.749581 8.220989 9.911369 4.520415 5.669249 48 H 9.761287 7.940821 9.669673 6.392808 7.075223 49 H 5.034570 6.098014 6.365725 5.854853 6.436425 50 H 10.197211 8.524204 10.050167 2.471158 2.674775 26 27 28 29 30 26 C 0.000000 27 C 1.532780 0.000000 28 H 7.349952 6.860956 0.000000 29 H 4.770119 3.751695 4.272383 0.000000 30 H 4.397634 4.774999 4.279010 4.283344 0.000000 31 H 1.090896 2.184612 7.690152 5.523047 4.808946 32 H 1.094467 2.150853 8.295190 5.422161 5.145168 33 H 2.163763 1.095809 6.112950 3.456449 4.532435 34 H 2.155284 2.906172 5.779631 4.418605 2.413024 35 H 2.188876 3.402080 7.151077 5.282742 3.236799 36 H 6.673438 5.743315 2.475050 2.452656 4.937810 37 H 6.428394 6.472795 2.475706 4.937037 2.462681 38 C 6.074627 6.193642 7.788233 5.353746 5.226206 39 C 7.387523 7.370750 8.176177 5.965656 6.168158 40 C 5.652078 5.766804 8.606402 5.591427 5.872328 41 C 8.188411 8.062595 9.269336 6.704604 7.449519 42 H 7.932173 7.919465 7.798285 6.150691 6.079103 43 C 6.658166 6.621870 9.650317 6.371344 7.203935 44 H 4.733017 5.000281 8.587961 5.487529 5.528487 45 C 7.869893 7.731121 9.953814 6.889140 7.901833 46 H 9.215046 9.030899 9.728249 7.377396 8.235742 47 H 6.667525 6.624481 10.369227 6.832918 7.838271 48 H 8.706041 8.498502 10.867462 7.674926 8.955614 49 H 6.069166 6.727652 7.629962 6.435124 4.151028 50 H 2.184620 1.092299 7.754342 4.451649 5.865470 31 32 33 34 35 31 H 0.000000 32 H 1.758920 0.000000 33 H 2.469429 3.053085 0.000000 34 H 2.400750 3.032588 2.817656 0.000000 35 H 2.700006 2.407655 3.842385 1.753612 0.000000 36 H 7.199045 7.511432 5.086130 5.762086 7.002512 37 H 6.685812 7.328620 5.886447 4.432127 5.634118 38 C 7.088815 5.941373 6.754991 5.810474 4.990166 39 C 8.413275 7.285719 7.870305 7.042504 6.343350 40 C 6.696897 5.300664 6.511564 5.890446 4.868829 41 C 9.251391 7.968392 8.646326 8.122186 7.353691 42 H 8.918784 7.946963 8.300483 7.307478 6.758523 43 C 7.716872 6.198239 7.425202 7.141401 6.121667 44 H 5.753758 4.291621 5.824563 5.168420 4.007456 45 C 8.943166 7.494591 8.447530 8.166088 7.260010 46 H 10.278816 9.027081 9.567542 9.073249 8.372251 47 H 7.699423 6.068006 7.523101 7.461385 6.366139 48 H 9.780175 8.271799 9.245604 9.143008 8.224801 49 H 6.824808 6.073446 7.138940 5.129662 4.184830 50 H 2.594807 2.447810 1.765083 3.912319 4.262794 36 37 38 39 40 36 H 0.000000 37 H 4.281313 0.000000 38 C 7.098815 6.996690 0.000000 39 C 7.456953 7.609379 1.396444 0.000000 40 C 7.657274 7.862115 1.397665 2.394754 0.000000 41 C 8.291200 8.894158 2.425951 1.389188 2.770537 42 H 7.312733 7.238833 2.151961 1.084999 3.383359 43 C 8.470756 9.110139 2.426215 2.771889 1.387111 44 H 7.676385 7.706626 2.152337 3.382921 1.085447 45 C 8.765156 9.574683 2.803875 2.404043 2.403144 46 H 8.763350 9.484793 3.403543 2.145959 3.853350 47 H 9.066163 9.844901 3.404463 3.854759 2.145121 48 H 9.550767 10.600349 3.886651 3.386445 3.384947 49 H 7.785628 6.030980 2.766159 3.600649 3.607423 50 H 6.451444 7.512134 6.921944 8.077804 6.324402 41 42 43 44 45 41 C 0.000000 42 H 2.138773 0.000000 43 C 2.402195 3.856786 0.000000 44 H 3.855913 4.287679 2.137486 0.000000 45 C 1.387230 3.381388 1.389109 3.381596 0.000000 46 H 1.082821 2.458214 3.384728 4.938728 2.145222 47 H 3.384261 4.939655 1.082874 2.458222 2.146610 48 H 2.145845 4.274544 2.146750 4.274107 1.082778 49 H 4.841127 3.627615 4.845225 3.635840 5.358070 50 H 8.633967 8.707224 7.014021 5.533604 8.155932 46 47 48 49 50 46 H 0.000000 47 H 4.280354 0.000000 48 H 2.473172 2.473328 0.000000 49 H 5.627018 5.633710 6.407464 0.000000 50 H 9.601850 6.859431 8.825423 7.643289 0.000000 Symmetry turned off by external request. Stoichiometry C22H25OPSi Framework group C1[X(C22H25OPSi)] Deg. of freedom 144 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2292161 0.1953328 0.1288347 Leave Link 202 at Sun May 1 16:08:17 2016, MaxMem= 1073741824 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. 937 basis functions, 1511 primitive gaussians, 1062 cartesian basis functions 97 alpha electrons 97 beta electrons nuclear repulsion energy 2553.0755591834 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= 50 NActive= 50 NUniq= 50 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= -0.0044329474 Hartrees. Nuclear repulsion after empirical dispersion term = 2553.0711262360 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= 50. 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 : 1,4-Dioxane, Eps= 2.079130 Eps(inf)= 1.922800 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 50 GePol: Total number of spheres = 50 GePol: Number of exposed spheres = 49 ( 98.00%) GePol: Number of points = 3799 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.16D-08 GePol: Maximum weight of points = 0.20664 GePol: Number of points with low weight = 236 GePol: Fraction of low-weight points (<1% of avg) = 6.21% GePol: Cavity surface area = 409.792 Ang**2 GePol: Cavity volume = 526.706 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0094112272 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2553.0617150088 Hartrees. Leave Link 301 at Sun May 1 16:08:18 2016, MaxMem= 1073741824 cpu: 0.6 (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= 72010 NPrTT= 221433 LenC2= 62602 LenP2D= 133620. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 937 RedAO= T EigKep= 5.86D-06 NBF= 937 NBsUse= 937 1.00D-06 EigRej= -1.00D+00 NBFU= 937 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= 1041 1041 1042 1042 1042 MxSgAt= 50 MxSgA2= 50. Leave Link 302 at Sun May 1 16:08:22 2016, MaxMem= 1073741824 cpu: 18.9 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun May 1 16:08:23 2016, MaxMem= 1073741824 cpu: 1.3 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "red1_m1IRC2r_H25C22OSiP_m062xdef2tzvp_373diosmd.chk" B after Tr= 0.000117 0.000159 0.000083 Rot= 1.000000 -0.000040 -0.000033 0.000040 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= -1558.86327680326 Leave Link 401 at Sun May 1 16:08:48 2016, MaxMem= 1073741824 cpu: 100.1 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 3402318 IEndB= 3402318 NGot= 1073741824 MDV= 1071472637 LenX= 1071472637 LenY= 1070343731 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= 43297203. Iteration 1 A*A^-1 deviation from unit magnitude is 9.88D-15 for 2125. Iteration 1 A*A^-1 deviation from orthogonality is 7.44D-15 for 3308 1047. Iteration 1 A^-1*A deviation from unit magnitude is 1.01D-14 for 2125. Iteration 1 A^-1*A deviation from orthogonality is 3.86D-14 for 3776 2902. E= -1559.44599440020 DIIS: error= 4.39D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1559.44599440020 IErMin= 1 ErrMin= 4.39D-04 ErrMax= 4.39D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.95D-04 BMatP= 2.95D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.39D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.678 Goal= None Shift= 0.000 RMSDP=3.65D-05 MaxDP=1.75D-03 OVMax= 6.90D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 3.65D-05 CP: 1.00D+00 E= -1559.44643306079 Delta-E= -0.000438660591 Rises=F Damp=F DIIS: error= 6.90D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1559.44643306079 IErMin= 2 ErrMin= 6.90D-05 ErrMax= 6.90D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.90D-06 BMatP= 2.95D-04 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= 0.278 Goal= None Shift= 0.000 RMSDP=9.06D-06 MaxDP=4.56D-04 DE=-4.39D-04 OVMax= 2.99D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 7.77D-06 CP: 1.00D+00 1.13D+00 E= -1559.44645510124 Delta-E= -0.000022040454 Rises=F Damp=F DIIS: error= 4.86D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1559.44645510124 IErMin= 3 ErrMin= 4.86D-05 ErrMax= 4.86D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.07D-06 BMatP= 9.90D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.655D-01 0.457D+00 0.609D+00 Coeff: -0.655D-01 0.457D+00 0.609D+00 Gap= 0.278 Goal= None Shift= 0.000 RMSDP=2.94D-06 MaxDP=2.22D-04 DE=-2.20D-05 OVMax= 4.97D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 2.88D-06 CP: 1.00D+00 1.14D+00 1.04D+00 E= -1559.44645881205 Delta-E= -0.000003710808 Rises=F Damp=F DIIS: error= 1.55D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1559.44645881205 IErMin= 4 ErrMin= 1.55D-05 ErrMax= 1.55D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.61D-07 BMatP= 4.07D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.196D-02-0.497D-01 0.219D+00 0.832D+00 Coeff: -0.196D-02-0.497D-01 0.219D+00 0.832D+00 Gap= 0.278 Goal= None Shift= 0.000 RMSDP=1.63D-06 MaxDP=1.37D-04 DE=-3.71D-06 OVMax= 5.28D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 1.21D-06 CP: 1.00D+00 1.15D+00 1.17D+00 1.01D+00 E= -1559.44645940242 Delta-E= -0.000000590370 Rises=F Damp=F DIIS: error= 5.32D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1559.44645940242 IErMin= 5 ErrMin= 5.32D-06 ErrMax= 5.32D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.88D-08 BMatP= 4.61D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.329D-02-0.544D-01 0.549D-01 0.405D+00 0.591D+00 Coeff: 0.329D-02-0.544D-01 0.549D-01 0.405D+00 0.591D+00 Gap= 0.278 Goal= None Shift= 0.000 RMSDP=6.19D-07 MaxDP=4.56D-05 DE=-5.90D-07 OVMax= 1.25D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 4.03D-07 CP: 1.00D+00 1.15D+00 1.22D+00 1.11D+00 8.80D-01 E= -1559.44645948562 Delta-E= -0.000000083193 Rises=F Damp=F DIIS: error= 1.47D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1559.44645948562 IErMin= 6 ErrMin= 1.47D-06 ErrMax= 1.47D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.11D-09 BMatP= 7.88D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.170D-02-0.123D-01-0.258D-01 0.195D-02 0.212D+00 0.822D+00 Coeff: 0.170D-02-0.123D-01-0.258D-01 0.195D-02 0.212D+00 0.822D+00 Gap= 0.278 Goal= None Shift= 0.000 RMSDP=3.08D-07 MaxDP=2.37D-05 DE=-8.32D-08 OVMax= 7.88D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.43D-07 CP: 1.00D+00 1.15D+00 1.24D+00 1.16D+00 1.01D+00 CP: 1.09D+00 E= -1559.44645949847 Delta-E= -0.000000012855 Rises=F Damp=F DIIS: error= 4.98D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1559.44645949847 IErMin= 7 ErrMin= 4.98D-07 ErrMax= 4.98D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.04D-10 BMatP= 7.11D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.120D-03 0.306D-02-0.148D-01-0.443D-01 0.103D-02 0.231D+00 Coeff-Com: 0.824D+00 Coeff: 0.120D-03 0.306D-02-0.148D-01-0.443D-01 0.103D-02 0.231D+00 Coeff: 0.824D+00 Gap= 0.278 Goal= None Shift= 0.000 RMSDP=1.05D-07 MaxDP=8.65D-06 DE=-1.29D-08 OVMax= 2.86D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 4.69D-08 CP: 1.00D+00 1.16D+00 1.24D+00 1.17D+00 1.06D+00 CP: 1.21D+00 1.04D+00 E= -1559.44645949963 Delta-E= -0.000000001161 Rises=F Damp=F DIIS: error= 4.50D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1559.44645949963 IErMin= 8 ErrMin= 4.50D-07 ErrMax= 4.50D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.39D-10 BMatP= 6.04D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.161D-03 0.345D-02-0.508D-02-0.250D-01-0.265D-01 0.188D-01 Coeff-Com: 0.451D+00 0.583D+00 Coeff: -0.161D-03 0.345D-02-0.508D-02-0.250D-01-0.265D-01 0.188D-01 Coeff: 0.451D+00 0.583D+00 Gap= 0.278 Goal= None Shift= 0.000 RMSDP=3.17D-08 MaxDP=1.93D-06 DE=-1.16D-09 OVMax= 6.54D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.71D-08 CP: 1.00D+00 1.16D+00 1.24D+00 1.18D+00 1.07D+00 CP: 1.23D+00 1.15D+00 9.29D-01 E= -1559.44645949968 Delta-E= -0.000000000045 Rises=F Damp=F DIIS: error= 9.58D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1559.44645949968 IErMin= 9 ErrMin= 9.58D-08 ErrMax= 9.58D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-11 BMatP= 2.39D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.777D-04 0.111D-02-0.510D-03-0.544D-02-0.113D-01-0.192D-01 Coeff-Com: 0.983D-01 0.243D+00 0.694D+00 Coeff: -0.777D-04 0.111D-02-0.510D-03-0.544D-02-0.113D-01-0.192D-01 Coeff: 0.983D-01 0.243D+00 0.694D+00 Gap= 0.278 Goal= None Shift= 0.000 RMSDP=9.21D-09 MaxDP=7.00D-07 DE=-4.55D-11 OVMax= 1.71D-06 Error on total polarization charges = 0.01175 SCF Done: E(RM062X) = -1559.44645950 A.U. after 9 cycles NFock= 9 Conv=0.92D-08 -V/T= 2.0037 KE= 1.553644077679D+03 PE=-8.764331034837D+03 EE= 3.098178782650D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.91 (included in total energy above) Leave Link 502 at Sun May 1 17:29:52 2016, MaxMem= 1073741824 cpu: 19434.6 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sun May 1 17:29:53 2016, MaxMem= 1073741824 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: 1 937 NBasis= 937 NAE= 97 NBE= 97 NFC= 0 NFV= 0 NROrb= 937 NOA= 97 NOB= 97 NVA= 840 NVB= 840 **** Warning!!: The largest alpha MO coefficient is 0.41809354D+02 Leave Link 801 at Sun May 1 17:29:53 2016, MaxMem= 1073741824 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Sun May 1 17:29:53 2016, MaxMem= 1073741824 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 Sun May 1 17:29:53 2016, MaxMem= 1073741824 cpu: 1.3 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Sun May 1 17:29:53 2016, MaxMem= 1073741824 cpu: 0.1 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Sun May 1 17:29:53 2016, MaxMem= 1073741824 cpu: 0.1 (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= 72010 NPrTT= 221433 LenC2= 62602 LenP2D= 133620. 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 = 268 Leave Link 701 at Sun May 1 17:30:52 2016, MaxMem= 1073741824 cpu: 235.2 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun May 1 17:30:52 2016, MaxMem= 1073741824 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 Sun May 1 17:51:22 2016, MaxMem= 1073741824 cpu: 4915.9 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 4.88342519D-01-4.17946045D-02 6.53974792D-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 -0.000717547 0.000696423 0.000289484 2 6 -0.000263408 0.000090254 0.000001640 3 6 -0.000143935 0.000178663 -0.000040181 4 6 -0.000371207 0.000055626 -0.000067446 5 6 -0.000139825 0.000156763 -0.000106532 6 6 -0.000303362 0.000111681 -0.000114902 7 6 -0.000201882 0.000135020 -0.000161712 8 8 0.000383671 -0.000395303 0.000014929 9 14 0.000286615 -0.000388830 -0.000201918 10 1 -0.000000204 0.000159800 -0.000176710 11 6 -0.001221193 0.001002980 0.001337623 12 6 0.000430894 0.000181619 0.000345425 13 6 -0.000007701 -0.000226446 -0.000000825 14 6 0.000022306 -0.000261933 0.000048796 15 6 0.000001249 -0.000134575 0.000002914 16 6 0.000057005 -0.000198384 0.000114562 17 6 0.000030091 -0.000060271 0.000064349 18 6 0.000061204 -0.000098499 0.000116494 19 1 0.000002878 -0.000002831 0.000006769 20 1 -0.000000591 -0.000008461 -0.000001568 21 1 0.000001215 0.000003018 0.000003302 22 1 -0.000001087 -0.000000278 -0.000005029 23 1 0.000000495 0.000003797 -0.000002095 24 1 0.000228241 -0.000056656 0.000004286 25 1 0.000008179 0.000027660 0.000018097 26 6 0.000148886 0.000512379 0.000542555 27 6 0.001219526 0.000070492 0.000385450 28 1 -0.000002866 0.000004697 -0.000003319 29 1 0.000007520 -0.000015123 -0.000021013 30 1 0.000004068 0.000004556 0.000032184 31 1 -0.000130653 -0.000095399 -0.000010015 32 1 0.000431945 -0.000100549 0.000129060 33 1 -0.000772040 0.000204649 -0.000177083 34 1 0.001278823 -0.000640922 -0.000507951 35 1 -0.001004191 -0.000058249 -0.000979741 36 1 -0.000002360 0.000002243 -0.000006952 37 1 -0.000005166 0.000006399 0.000003585 38 6 0.000100086 -0.000057572 -0.000065431 39 6 0.000082150 -0.000023050 -0.000012544 40 6 0.000088150 -0.000049983 -0.000128710 41 6 0.000071988 0.000011880 -0.000032386 42 1 -0.000000288 0.000003117 -0.000001520 43 6 0.000077190 -0.000013620 -0.000142751 44 1 -0.000002129 -0.000002881 0.000003260 45 6 0.000072604 0.000020235 -0.000096207 46 1 0.000000676 0.000001774 -0.000003430 47 1 0.000003022 -0.000003886 -0.000000275 48 1 0.000001076 -0.000000219 -0.000002071 49 1 -0.000002093 -0.000002531 0.000002600 50 1 0.000191976 -0.000749272 -0.000397045 ------------------------------------------------------------------- Cartesian Forces: Max 0.001337623 RMS 0.000320725 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Sun May 1 17:51:23 2016, MaxMem= 1073741824 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 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 0.328070 1.734629 -0.113604 2 6 1.801309 0.789009 0.405262 3 6 2.133365 0.639683 1.748413 4 6 2.553700 0.114708 -0.553175 5 6 3.208802 -0.152745 2.126099 6 6 3.623360 -0.684941 -0.177672 7 6 3.955842 -0.816490 1.163688 8 8 -0.353652 0.808196 -1.370101 9 14 -1.194745 -0.606539 -1.346369 10 1 -0.624488 1.085944 0.746409 11 6 0.998092 2.900008 -1.463386 12 6 0.231703 3.209084 1.052408 13 6 -0.111569 -1.994582 -0.731281 14 6 0.527456 -2.839679 -1.639618 15 6 0.189739 -2.135315 0.627055 16 6 1.443363 -3.792366 -1.211158 17 6 1.105598 -3.081021 1.061010 18 6 1.734797 -3.909954 0.139618 19 1 0.312022 -2.751675 -2.699364 20 1 -0.288251 -1.487012 1.355506 21 1 1.929435 -4.440274 -1.929994 22 1 1.335888 -3.168802 2.115434 23 1 2.452552 -4.647373 0.477143 24 1 -0.815783 3.533980 1.004266 25 1 0.402737 2.881820 2.078653 26 6 0.948213 4.337158 -0.964796 27 6 1.149159 4.303124 0.554374 28 1 4.788808 -1.442217 1.458105 29 1 1.543898 1.128473 2.514217 30 1 2.284239 0.195857 -1.600289 31 1 1.692669 4.966067 -1.455012 32 1 -0.033587 4.770140 -1.180324 33 1 2.190361 4.049690 0.783432 34 1 2.032919 2.595632 -1.624910 35 1 0.465609 2.752579 -2.395664 36 1 3.457087 -0.256752 3.174807 37 1 4.190269 -1.213727 -0.933268 38 6 -2.734634 -0.446696 -0.292135 39 6 -3.306945 -1.563429 0.320582 40 6 -3.370436 0.787506 -0.130991 41 6 -4.472337 -1.453587 1.068672 42 1 -2.832879 -2.534284 0.220955 43 6 -4.533778 0.904642 0.615327 44 1 -2.946713 1.674046 -0.592187 45 6 -5.086579 -0.218655 1.217190 46 1 -4.898393 -2.331350 1.538257 47 1 -5.009990 1.870445 0.729618 48 1 -5.993618 -0.129621 1.801794 49 1 -1.551338 -0.896812 -2.751574 50 1 0.938972 5.273933 1.008762 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.36745 NET REACTION COORDINATE UP TO THIS POINT = 3.32660 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. Point Number 10 in REVERSE 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 Sun May 1 17:51:23 2016, MaxMem= 1073741824 cpu: 1.2 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.324009 1.739635 -0.112128 2 6 0 1.796250 0.791236 0.405019 3 6 0 2.130703 0.642860 1.747743 4 6 0 2.547221 0.115759 -0.553845 5 6 0 3.206152 -0.150066 2.124453 6 6 0 3.618052 -0.682785 -0.179456 7 6 0 3.952268 -0.813878 1.161482 8 8 0 -0.347883 0.801245 -1.370248 9 14 0 -1.192461 -0.609660 -1.347873 10 1 0 -0.641104 1.103306 0.738940 11 6 0 0.974944 2.906067 -1.469034 12 6 0 0.242099 3.211517 1.058615 13 6 0 -0.111772 -1.998974 -0.731329 14 6 0 0.528092 -2.844385 -1.638648 15 6 0 0.189592 -2.137846 0.627133 16 6 0 1.444737 -3.795822 -1.209066 17 6 0 1.106193 -3.082248 1.062274 18 6 0 1.736127 -3.911687 0.141844 19 1 0 0.312815 -2.757547 -2.698505 20 1 0 -0.289072 -1.489239 1.354893 21 1 0 1.931530 -4.444048 -1.927117 22 1 0 1.336500 -3.168688 2.116789 23 1 0 2.454512 -4.648095 0.480201 24 1 0 -0.802716 3.542640 1.011045 25 1 0 0.412038 2.885243 2.085275 26 6 0 0.959950 4.341126 -0.957148 27 6 0 1.164525 4.299651 0.559437 28 1 0 4.785770 -1.439260 1.455072 29 1 0 1.543238 1.132615 2.514167 30 1 0 2.275341 0.194883 -1.600324 31 1 0 1.710796 4.959945 -1.449838 32 1 0 -0.014503 4.791258 -1.165437 33 1 0 2.201532 4.042804 0.786641 34 1 0 2.003662 2.571635 -1.686174 35 1 0 0.388403 2.777029 -2.384712 36 1 0 3.455397 -0.253833 3.172924 37 1 0 4.184197 -1.211461 -0.935650 38 6 0 -2.732780 -0.447835 -0.293517 39 6 0 -3.305442 -1.563980 0.319995 40 6 0 -3.368900 0.786399 -0.133446 41 6 0 -4.471098 -1.453638 1.067649 42 1 0 -2.831404 -2.534928 0.221226 43 6 0 -4.532468 0.904136 0.612454 44 1 0 -2.945032 1.672752 -0.594906 45 6 0 -5.085444 -0.218654 1.215087 46 1 0 -4.897262 -2.331097 1.537687 47 1 0 -5.008664 1.870035 0.725878 48 1 0 -5.992636 -0.129188 1.799380 49 1 0 -1.550682 -0.901272 -2.752529 50 1 0 0.960294 5.268582 1.012244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.826033 0.000000 3 C 2.815347 1.391683 0.000000 4 C 2.788326 1.392712 2.397631 0.000000 5 C 4.108530 2.414607 1.388248 2.770945 0.000000 6 C 4.089422 2.415225 2.771937 1.387270 2.400301 7 C 4.615926 2.792318 2.404971 2.404315 1.387317 8 O 1.707302 2.783699 3.986269 3.085130 5.074356 9 Si 3.057112 3.737316 4.711164 3.891263 5.622817 10 H 1.435505 2.479836 2.985400 3.579380 4.276912 11 C 1.904068 2.942640 4.099456 3.330983 5.218370 12 C 1.882494 2.949632 3.261858 4.182981 4.606719 13 C 3.814513 3.566105 4.260725 3.402034 4.752112 14 C 4.835820 4.359190 5.118290 3.743812 5.347176 15 C 3.949613 3.348165 3.571556 3.468698 3.910611 16 C 5.753312 4.875442 5.377283 4.116461 5.244662 17 C 5.024101 3.988990 3.923764 3.862079 3.759754 18 C 5.830611 4.710665 4.845462 4.166795 4.499057 19 H 5.187882 4.942298 5.885288 4.224692 6.199297 20 H 3.599118 3.232862 3.248922 3.776753 3.821283 21 H 6.642007 5.732832 6.278607 4.801749 6.039716 22 H 5.484965 4.338493 3.910863 4.402922 3.550738 23 H 6.759659 5.479533 5.450296 4.875669 4.847762 24 H 2.404548 3.833030 4.190035 5.041277 5.562983 25 H 2.479667 3.020624 2.845351 4.381097 4.125738 26 C 2.808244 3.893150 4.729088 4.531645 5.891731 27 C 2.776895 3.568179 3.964555 4.544910 5.139796 28 H 5.698140 3.874913 3.386777 3.385991 2.145993 29 H 2.958448 2.151525 1.082765 3.384476 2.135985 30 H 2.899773 2.146291 3.381000 1.084111 3.854785 31 H 3.752738 4.563544 5.388698 4.996854 6.412789 32 H 3.245990 4.663189 5.504337 5.366262 6.753716 33 H 3.104426 3.298876 3.533886 4.163903 4.514329 34 H 2.447668 2.754257 3.940571 2.758433 4.834720 35 H 2.498994 3.702433 4.966636 3.885219 6.069610 36 H 4.956922 3.392084 2.142431 3.853595 1.082674 37 H 4.928307 3.392710 3.854341 2.141723 3.383395 38 C 3.763229 4.747143 5.386078 5.316373 6.419203 39 C 4.926816 5.619745 6.038235 6.151323 6.903338 40 C 3.814012 5.193144 5.814216 5.968834 7.014727 41 C 5.880640 6.690157 6.960002 7.372182 7.858519 42 H 5.323500 5.701959 6.086962 6.046196 6.764757 43 C 4.980808 6.333124 6.764244 7.218296 7.955107 44 H 3.305175 4.925107 5.684345 5.708832 6.968117 45 C 5.904115 7.002414 7.286886 7.842100 8.341596 46 H 6.823080 7.472283 7.634189 8.110607 8.412284 47 H 5.399691 6.897363 7.315787 7.861716 8.574382 48 H 6.859035 7.966064 8.160108 8.861536 9.204554 49 H 4.178586 4.902719 6.015762 4.760396 6.853958 50 H 3.757996 4.595016 4.827848 5.614496 5.970145 6 7 8 9 10 6 C 0.000000 7 C 1.388164 0.000000 8 O 4.398746 5.244957 0.000000 9 Si 4.950917 5.727722 1.644526 0.000000 10 H 4.708926 4.995318 2.150789 2.755546 0.000000 11 C 4.639924 5.442616 2.487952 4.131907 3.276692 12 C 5.300515 5.475375 3.472299 4.738199 2.307984 13 C 3.993558 4.637197 2.881873 1.864995 3.473618 14 C 4.043466 4.867100 3.758987 2.835286 4.754388 15 C 3.810792 4.024444 3.593976 2.854132 3.347779 16 C 3.933752 4.560614 4.936850 4.138322 5.669825 17 C 3.689005 3.640808 4.807600 4.148049 4.547137 18 C 3.751092 3.943014 5.370404 4.658247 5.581927 19 H 4.644873 5.650041 3.855618 2.950167 5.256632 20 H 4.274367 4.299126 3.560361 2.982401 2.687865 21 H 4.477252 5.176964 5.746209 4.979696 6.670790 22 H 4.081414 3.646913 5.545894 4.994812 4.905030 23 H 4.184813 4.172365 6.401006 5.740316 6.536696 24 H 6.230144 6.450717 3.659601 4.791450 2.459779 25 H 5.304560 5.202895 4.106235 5.155121 2.469216 26 C 5.736723 6.325870 3.796292 5.412560 3.990434 27 C 5.602716 5.855096 4.271991 5.770143 3.675478 28 H 2.146509 1.082600 6.273491 6.654621 6.035599 29 H 3.854365 3.379647 4.332992 5.043304 2.814896 30 H 2.142905 3.384857 2.702205 3.568847 3.847472 31 H 6.090311 6.721624 4.641043 6.281703 5.019546 32 H 6.643249 7.250336 4.009151 5.530893 4.197650 33 H 5.027033 5.176190 4.653965 6.141722 4.089438 34 H 3.932900 4.834037 2.960381 4.522199 3.877107 35 H 5.221504 6.178288 2.339867 3.878637 3.690316 36 H 3.383624 2.146260 6.018184 6.493597 4.954536 37 H 1.082520 2.147051 4.977912 5.425914 5.607667 38 C 6.356201 6.851341 2.899532 1.873616 2.801270 39 C 6.997194 7.344732 4.147091 2.856081 3.793234 40 C 7.139896 7.605079 3.264421 2.856694 2.881381 41 C 8.220940 8.448147 5.294218 4.158908 4.616803 42 H 6.722088 7.061465 4.453170 2.975713 4.278106 43 C 8.341248 8.674315 4.631679 4.158138 3.898510 44 H 6.985359 7.539296 2.847080 2.974537 2.722407 45 C 8.826722 9.057450 5.492598 4.677282 4.661164 46 H 8.841725 8.986526 6.242156 5.001536 5.527025 47 H 9.041944 9.364371 5.221010 5.001274 4.434369 48 H 9.827899 9.988835 6.540297 5.760012 5.593073 49 H 5.777912 6.753486 2.501198 1.478655 4.127471 50 H 6.625903 6.780155 5.229216 6.690159 4.470872 11 12 13 14 15 11 C 0.000000 12 C 2.649409 0.000000 13 C 5.077852 5.520718 0.000000 14 C 5.770281 6.635583 1.395483 0.000000 15 C 5.518311 5.366993 1.398401 2.397403 0.000000 16 C 6.723363 7.462675 2.424793 1.389249 2.774149 17 C 6.502666 6.352806 2.423620 2.772320 1.386146 18 C 7.046708 7.335708 2.799220 2.401798 2.402871 19 H 5.833227 7.053416 2.150695 1.084980 3.385127 20 H 5.375037 4.739940 2.154898 3.386069 1.086022 21 H 7.426243 8.389067 3.403437 2.147505 3.857086 22 H 7.063391 6.559303 3.402573 3.855127 2.144087 23 H 7.940655 8.185525 3.882198 3.384374 3.384199 24 H 3.117065 1.097061 5.850022 7.041734 5.779272 25 H 3.598668 1.090580 5.662438 6.834450 5.235178 26 C 1.523694 2.419634 6.434006 7.230664 6.714200 27 C 2.468342 1.511319 6.554974 7.501592 6.511256 28 H 6.477242 6.513973 5.392545 5.447321 4.722114 29 H 4.397042 2.851916 4.804076 5.838914 4.011131 30 H 3.009782 4.506008 3.356555 3.505923 3.841034 31 H 2.181802 3.392110 7.229423 7.895695 7.550266 32 H 2.150609 2.740042 6.804789 7.669509 7.160129 33 H 2.807981 2.145783 6.645200 7.491048 6.501829 34 H 1.103293 3.323615 5.126134 5.613630 5.551708 35 H 1.095055 3.473713 5.078785 5.672427 5.767733 36 H 6.138843 5.177281 5.568968 6.199298 4.549290 37 H 5.247651 6.251397 4.372330 4.065434 4.388320 38 C 5.135924 4.906019 3.076913 4.264518 3.499142 39 C 6.442332 5.994662 3.390284 4.491291 3.555125 40 C 5.014556 4.510157 4.327199 5.534869 4.668250 41 C 7.423016 6.631590 4.747361 5.852360 4.731197 42 H 6.851985 6.570333 2.931042 3.852416 3.073898 43 C 6.218674 5.321612 5.456771 6.687909 5.617092 44 H 4.201354 3.906371 4.639779 5.792798 5.083297 45 C 7.327802 6.338238 5.629874 6.822759 5.644022 46 H 8.423246 7.573844 5.306568 6.307696 5.171319 47 H 6.457133 5.429623 6.408763 7.646725 6.564658 48 H 8.272997 7.112029 6.669719 7.855713 6.605211 49 H 4.745733 5.886758 2.713054 3.055768 3.997472 50 H 3.426140 2.179328 7.550281 8.546008 7.456371 16 17 18 19 20 16 C 0.000000 17 C 2.404742 0.000000 18 C 1.386827 1.389955 0.000000 19 H 2.139554 3.857245 3.380153 0.000000 20 H 3.860092 2.137772 3.382480 4.289629 0.000000 21 H 1.082941 3.387054 2.145272 2.461618 4.943032 22 H 3.386197 1.082828 2.147594 4.940044 2.458357 23 H 2.144676 2.146776 1.082987 4.273782 4.274425 24 H 7.989554 6.894614 7.922640 7.395778 5.069702 25 H 7.520358 6.094205 7.192246 7.398343 4.490112 26 C 8.155268 7.694539 8.361767 7.337729 6.395213 27 C 8.291129 7.399236 8.241795 7.819440 6.021374 28 H 4.879910 4.048825 4.139781 6.244791 5.076077 29 H 6.177513 4.479294 5.577644 6.619611 3.402263 30 H 4.094962 4.381315 4.493308 3.711381 4.259788 31 H 8.763117 8.447078 9.013320 7.941864 7.311496 32 H 8.710294 8.258980 8.973011 7.709857 6.772894 33 H 8.124017 7.214022 7.994141 7.871358 6.093400 34 H 6.409723 6.350261 6.741416 5.681898 5.567353 35 H 6.760204 6.835793 7.275903 5.543980 5.713551 36 H 5.982498 4.239521 5.052053 7.114639 4.341948 37 H 3.776019 4.118938 3.800692 4.526106 5.033278 38 C 5.431289 4.849332 5.670885 4.516015 3.126258 39 C 5.466566 4.724261 5.564250 4.860836 3.189841 40 C 6.732371 6.035117 6.943277 5.717877 4.108409 41 C 6.757690 5.810214 6.740086 6.226550 4.192031 42 H 4.681984 4.063446 4.771174 4.296569 2.973570 43 C 7.818857 6.920123 7.918895 6.917163 4.928070 44 H 7.039359 6.462871 7.324071 5.887805 4.566622 45 C 7.830448 6.823481 7.830975 7.134661 4.963780 46 H 7.064774 6.068914 6.960495 6.728454 4.688022 47 H 8.802974 7.875897 8.902899 7.839583 5.827086 48 H 8.820968 7.723812 8.762905 8.179118 5.880302 49 H 4.442211 5.135013 5.314424 2.630836 4.336852 50 H 9.345177 8.352254 9.254018 8.866095 6.880877 21 22 23 24 25 21 H 0.000000 22 H 4.281797 0.000000 23 H 2.471907 2.473261 0.000000 24 H 8.938461 7.130276 8.830599 0.000000 25 H 8.492742 6.124190 7.968635 1.749791 0.000000 26 C 8.891799 8.123311 9.225279 2.760137 3.417037 27 C 9.122693 7.630924 9.040603 2.155702 2.212458 28 H 5.349266 3.914876 4.084331 7.499844 6.182881 29 H 7.139674 4.324564 6.195486 3.683897 2.129617 30 H 4.663119 5.100192 5.274004 5.244155 4.928852 31 H 9.418684 8.884571 9.828153 3.792419 4.299789 32 H 9.468795 8.715443 9.894723 2.630095 3.792355 33 H 8.914261 7.383982 8.699979 3.053854 2.495734 34 H 7.020190 6.918016 7.551222 4.011683 4.105539 35 H 7.398283 7.517576 8.222469 3.679142 4.471359 36 H 6.774253 3.755199 5.249959 6.100693 4.505420 37 H 4.062898 4.610586 4.099621 7.159637 6.335469 38 C 6.355640 5.456341 6.719287 4.620706 5.163133 39 C 6.385153 5.229836 6.535633 5.728766 6.060648 40 C 7.659595 6.545767 7.988893 3.935991 4.860387 41 C 7.674948 6.145754 7.649427 6.198632 6.611087 42 H 5.562882 4.622363 5.698548 6.455713 6.585807 43 C 8.765601 7.300391 8.925394 4.586026 5.526493 44 H 7.935420 7.008877 8.382365 3.265744 4.463567 45 C 8.772988 7.124404 8.775588 5.703571 6.372889 46 H 7.943666 6.316384 7.780446 7.179377 7.463158 47 H 9.750504 8.220978 9.911881 4.535298 5.680019 48 H 9.762029 7.940752 9.670319 6.406174 7.084375 49 H 5.035709 6.098135 6.366381 5.871312 6.449366 50 H 10.194034 8.517574 10.042721 2.467201 2.670634 26 27 28 29 30 26 C 0.000000 27 C 1.530883 0.000000 28 H 7.339521 6.844756 0.000000 29 H 4.762856 3.740924 4.272030 0.000000 30 H 4.397187 4.769445 4.278799 4.283031 0.000000 31 H 1.090619 2.184396 7.670971 5.512700 4.800747 32 H 1.093417 2.146386 8.290298 5.417721 5.153559 33 H 2.161324 1.092234 6.097386 3.447738 4.528747 34 H 2.179888 2.955158 5.804725 4.463814 2.393769 35 H 2.193399 3.404226 7.201241 5.294974 3.292913 36 H 6.663213 5.728231 2.475105 2.452050 4.937386 37 H 6.420861 6.459572 2.475750 4.936658 2.462382 38 C 6.083651 6.201221 7.782614 5.353993 5.215564 39 C 7.395602 7.376998 8.171393 5.966214 6.158438 40 C 5.661581 5.777107 8.600906 5.590959 5.861662 41 C 8.196059 8.069626 9.264984 6.704727 7.439768 42 H 7.939965 7.924223 7.793857 6.151906 6.070318 43 C 6.666574 6.632350 9.645262 6.370473 7.193448 44 H 4.743450 5.012142 8.582094 5.486589 5.517903 45 C 7.877625 7.739965 9.949288 6.888611 7.891686 46 H 9.222239 9.037094 9.724367 7.377727 8.226416 47 H 6.675569 6.636189 10.364078 6.831485 7.827776 48 H 8.713243 8.507469 10.863189 7.674143 8.945527 49 H 6.083535 6.737290 7.625219 6.437944 4.143378 50 H 2.176852 1.088839 7.734695 4.438673 5.856388 31 32 33 34 35 31 H 0.000000 32 H 1.756700 0.000000 33 H 2.466537 3.046572 0.000000 34 H 2.417778 3.044812 2.884147 0.000000 35 H 2.718057 2.388740 3.866148 1.771780 0.000000 36 H 7.183108 7.504300 5.072240 5.805312 7.034195 37 H 6.668460 7.329019 5.874058 4.430557 5.693495 38 C 7.094120 5.966353 6.758699 5.787105 4.951225 39 C 8.417633 7.309297 7.872772 7.022436 6.309064 40 C 6.704825 5.325023 6.517702 5.870473 4.811251 41 C 9.256760 7.990409 8.649499 8.106102 7.309726 42 H 8.921724 7.970619 8.301608 7.286497 6.736094 43 C 7.725347 6.219536 7.431577 7.126377 6.058523 44 H 5.763096 4.317243 5.832061 5.146691 3.941399 45 C 8.950340 7.515354 8.452432 8.152205 7.203865 46 H 10.283532 9.048544 9.569930 9.058301 8.331652 47 H 7.709243 6.087057 7.530707 7.448689 6.294978 48 H 9.787725 8.290898 9.250705 9.131501 8.165193 49 H 6.832870 6.106030 7.144839 5.082476 4.174356 50 H 2.592365 2.433180 1.759005 3.955199 4.251377 36 37 38 39 40 36 H 0.000000 37 H 4.281190 0.000000 38 C 7.095589 6.988565 0.000000 39 C 7.454168 7.602342 1.396466 0.000000 40 C 7.654096 7.853932 1.397714 2.394560 0.000000 41 C 8.288609 8.887407 2.426141 1.389215 2.770422 42 H 7.310252 7.232468 2.151893 1.084992 3.383181 43 C 8.467756 9.102342 2.426414 2.771772 1.387126 44 H 7.672924 7.698097 2.152389 3.382805 1.085463 45 C 8.762438 9.567527 2.804182 2.404059 2.403164 46 H 8.761046 9.478601 3.403670 2.145958 3.853228 47 H 9.063067 9.836920 3.404605 3.854629 2.145118 48 H 9.548166 10.593377 3.886954 3.386477 3.384983 49 H 7.784022 6.023795 2.765809 3.599828 3.607457 50 H 6.433595 7.495252 6.929736 8.084529 6.335968 41 42 43 44 45 41 C 0.000000 42 H 2.138742 0.000000 43 C 2.402096 3.856662 0.000000 44 H 3.855812 4.287605 2.137391 0.000000 45 C 1.387208 3.381358 1.389102 3.381546 0.000000 46 H 1.082814 2.458126 3.384651 4.938620 2.145204 47 H 3.384167 4.939518 1.082862 2.458042 2.146588 48 H 2.145851 4.274523 2.146775 4.274048 1.082775 49 H 4.840217 3.626610 4.844962 3.636640 5.357470 50 H 8.642415 8.711915 7.026995 5.546576 8.167120 46 47 48 49 50 46 H 0.000000 47 H 4.280299 0.000000 48 H 2.473203 2.473358 0.000000 49 H 5.625829 5.633569 6.406789 0.000000 50 H 9.609484 6.874634 8.837349 7.651511 0.000000 Symmetry turned off by external request. Stoichiometry C22H25OPSi Framework group C1[X(C22H25OPSi)] Deg. of freedom 144 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2289565 0.1955121 0.1288368 Leave Link 202 at Sun May 1 17:51:24 2016, MaxMem= 1073741824 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. 937 basis functions, 1511 primitive gaussians, 1062 cartesian basis functions 97 alpha electrons 97 beta electrons nuclear repulsion energy 2552.9029303410 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= 50 NActive= 50 NUniq= 50 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= -0.0044335764 Hartrees. Nuclear repulsion after empirical dispersion term = 2552.8984967646 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= 50. 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 : 1,4-Dioxane, Eps= 2.079130 Eps(inf)= 1.922800 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 50 GePol: Total number of spheres = 50 GePol: Number of exposed spheres = 49 ( 98.00%) GePol: Number of points = 3795 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.16D-11 GePol: Maximum weight of points = 0.20664 GePol: Number of points with low weight = 239 GePol: Fraction of low-weight points (<1% of avg) = 6.30% GePol: Cavity surface area = 409.510 Ang**2 GePol: Cavity volume = 526.455 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0094141293 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2552.8890826353 Hartrees. Leave Link 301 at Sun May 1 17:51:24 2016, MaxMem= 1073741824 cpu: 0.6 (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= 72010 NPrTT= 221433 LenC2= 62609 LenP2D= 133652. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 937 RedAO= T EigKep= 5.86D-06 NBF= 937 NBsUse= 937 1.00D-06 EigRej= -1.00D+00 NBFU= 937 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= 1041 1041 1041 1041 1041 MxSgAt= 50 MxSgA2= 50. Leave Link 302 at Sun May 1 17:51:29 2016, MaxMem= 1073741824 cpu: 18.9 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun May 1 17:51:29 2016, MaxMem= 1073741824 cpu: 1.3 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "red1_m1IRC2r_H25C22OSiP_m062xdef2tzvp_373diosmd.chk" B after Tr= -0.000175 0.000099 -0.000139 Rot= 1.000000 -0.000008 -0.000053 0.000019 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= -1558.86260800440 Leave Link 401 at Sun May 1 17:51:54 2016, MaxMem= 1073741824 cpu: 100.0 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 3402318 IEndB= 3402318 NGot= 1073741824 MDV= 1071472637 LenX= 1071472637 LenY= 1070343731 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= 43206075. Iteration 1 A*A^-1 deviation from unit magnitude is 9.77D-15 for 1678. Iteration 1 A*A^-1 deviation from orthogonality is 7.98D-15 for 2613 343. Iteration 1 A^-1*A deviation from unit magnitude is 1.07D-14 for 2194. Iteration 1 A^-1*A deviation from orthogonality is 8.76D-14 for 2900 2896. E= -1559.44574557690 DIIS: error= 6.85D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1559.44574557690 IErMin= 1 ErrMin= 6.85D-04 ErrMax= 6.85D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.62D-04 BMatP= 5.62D-04 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.85D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.679 Goal= None Shift= 0.000 RMSDP=5.20D-05 MaxDP=4.20D-03 OVMax= 6.96D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 5.20D-05 CP: 1.00D+00 E= -1559.44652013833 Delta-E= -0.000774561424 Rises=F Damp=F DIIS: error= 1.78D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1559.44652013833 IErMin= 2 ErrMin= 1.78D-04 ErrMax= 1.78D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.80D-05 BMatP= 5.62D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.78D-03 Coeff-Com: -0.549D-01 0.105D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.548D-01 0.105D+01 Gap= 0.279 Goal= None Shift= 0.000 RMSDP=1.25D-05 MaxDP=9.98D-04 DE=-7.75D-04 OVMax= 2.25D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 1.18D-05 CP: 1.00D+00 1.08D+00 E= -1559.44655153478 Delta-E= -0.000031396454 Rises=F Damp=F DIIS: error= 1.02D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1559.44655153478 IErMin= 3 ErrMin= 1.02D-04 ErrMax= 1.02D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.78D-05 BMatP= 2.80D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.02D-03 Coeff-Com: -0.662D-01 0.487D+00 0.579D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.662D-01 0.486D+00 0.580D+00 Gap= 0.278 Goal= None Shift= 0.000 RMSDP=5.29D-06 MaxDP=5.31D-04 DE=-3.14D-05 OVMax= 1.27D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 4.59D-06 CP: 1.00D+00 1.10D+00 8.07D-01 E= -1559.44656960218 Delta-E= -0.000018067401 Rises=F Damp=F DIIS: error= 1.75D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1559.44656960218 IErMin= 4 ErrMin= 1.75D-05 ErrMax= 1.75D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.44D-07 BMatP= 1.78D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.879D-02 0.249D-02 0.127D+00 0.879D+00 Coeff: -0.879D-02 0.249D-02 0.127D+00 0.879D+00 Gap= 0.278 Goal= None Shift= 0.000 RMSDP=1.85D-06 MaxDP=1.13D-04 DE=-1.81D-05 OVMax= 3.35D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 1.49D-06 CP: 1.00D+00 1.11D+00 8.95D-01 1.04D+00 E= -1559.44657024877 Delta-E= -0.000000646589 Rises=F Damp=F DIIS: error= 1.16D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1559.44657024877 IErMin= 5 ErrMin= 1.16D-05 ErrMax= 1.16D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-07 BMatP= 5.44D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.787D-03-0.382D-01 0.197D-01 0.431D+00 0.586D+00 Coeff: 0.787D-03-0.382D-01 0.197D-01 0.431D+00 0.586D+00 Gap= 0.278 Goal= None Shift= 0.000 RMSDP=7.01D-07 MaxDP=4.74D-05 DE=-6.47D-07 OVMax= 1.21D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 5.21D-07 CP: 1.00D+00 1.11D+00 9.09D-01 1.13D+00 9.02D-01 E= -1559.44657041076 Delta-E= -0.000000161991 Rises=F Damp=F DIIS: error= 3.39D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1559.44657041076 IErMin= 6 ErrMin= 3.39D-06 ErrMax= 3.39D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.53D-08 BMatP= 1.49D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.150D-02-0.185D-01-0.597D-02 0.816D-01 0.267D+00 0.674D+00 Coeff: 0.150D-02-0.185D-01-0.597D-02 0.816D-01 0.267D+00 0.674D+00 Gap= 0.278 Goal= None Shift= 0.000 RMSDP=2.85D-07 MaxDP=1.69D-05 DE=-1.62D-07 OVMax= 6.18D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 2.04D-07 CP: 1.00D+00 1.11D+00 9.20D-01 1.15D+00 9.79D-01 CP: 9.08D-01 E= -1559.44657043053 Delta-E= -0.000000019774 Rises=F Damp=F DIIS: error= 8.75D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1559.44657043053 IErMin= 7 ErrMin= 8.75D-07 ErrMax= 8.75D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.53D-09 BMatP= 1.53D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.455D-03-0.223D-02-0.386D-02-0.247D-01 0.264D-01 0.256D+00 Coeff-Com: 0.748D+00 Coeff: 0.455D-03-0.223D-02-0.386D-02-0.247D-01 0.264D-01 0.256D+00 Coeff: 0.748D+00 Gap= 0.278 Goal= None Shift= 0.000 RMSDP=1.21D-07 MaxDP=9.29D-06 DE=-1.98D-08 OVMax= 2.71D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 6.29D-08 CP: 1.00D+00 1.11D+00 9.24D-01 1.16D+00 1.02D+00 CP: 1.04D+00 1.05D+00 E= -1559.44657043285 Delta-E= -0.000000002320 Rises=F Damp=F DIIS: error= 3.39D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1559.44657043285 IErMin= 8 ErrMin= 3.39D-07 ErrMax= 3.39D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.19D-10 BMatP= 1.53D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.733D-04 0.227D-02-0.231D-03-0.244D-01-0.338D-01-0.463D-02 Coeff-Com: 0.295D+00 0.766D+00 Coeff: -0.733D-04 0.227D-02-0.231D-03-0.244D-01-0.338D-01-0.463D-02 Coeff: 0.295D+00 0.766D+00 Gap= 0.278 Goal= None Shift= 0.000 RMSDP=5.12D-08 MaxDP=3.77D-06 DE=-2.32D-09 OVMax= 1.37D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 2.62D-08 CP: 1.00D+00 1.11D+00 9.25D-01 1.16D+00 1.03D+00 CP: 1.07D+00 1.16D+00 1.17D+00 E= -1559.44657043305 Delta-E= -0.000000000196 Rises=F Damp=F DIIS: error= 2.00D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1559.44657043305 IErMin= 9 ErrMin= 2.00D-07 ErrMax= 2.00D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.70D-11 BMatP= 2.19D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.843D-04 0.134D-02 0.399D-03-0.896D-02-0.190D-01-0.299D-01 Coeff-Com: 0.570D-01 0.364D+00 0.636D+00 Coeff: -0.843D-04 0.134D-02 0.399D-03-0.896D-02-0.190D-01-0.299D-01 Coeff: 0.570D-01 0.364D+00 0.636D+00 Gap= 0.278 Goal= None Shift= 0.000 RMSDP=1.45D-08 MaxDP=9.26D-07 DE=-1.96D-10 OVMax= 3.57D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 8.61D-09 CP: 1.00D+00 1.11D+00 9.25D-01 1.16D+00 1.03D+00 CP: 1.08D+00 1.18D+00 1.28D+00 1.01D+00 E= -1559.44657043323 Delta-E= -0.000000000176 Rises=F Damp=F DIIS: error= 5.18D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1559.44657043323 IErMin=10 ErrMin= 5.18D-08 ErrMax= 5.18D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.75D-12 BMatP= 3.70D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.265D-04 0.243D-03 0.245D-03-0.194D-03-0.324D-02-0.126D-01 Coeff-Com: -0.217D-01 0.360D-01 0.258D+00 0.744D+00 Coeff: -0.265D-04 0.243D-03 0.245D-03-0.194D-03-0.324D-02-0.126D-01 Coeff: -0.217D-01 0.360D-01 0.258D+00 0.744D+00 Gap= 0.278 Goal= None Shift= 0.000 RMSDP=5.82D-09 MaxDP=3.14D-07 DE=-1.76D-10 OVMax= 1.23D-06 Error on total polarization charges = 0.01176 SCF Done: E(RM062X) = -1559.44657043 A.U. after 10 cycles NFock= 10 Conv=0.58D-08 -V/T= 2.0037 KE= 1.553629257908D+03 PE=-8.763993912589D+03 EE= 3.098029001613D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.91 (included in total energy above) Leave Link 502 at Sun May 1 19:21:13 2016, MaxMem= 1073741824 cpu: 21409.7 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sun May 1 19:21:13 2016, MaxMem= 1073741824 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: 1 937 NBasis= 937 NAE= 97 NBE= 97 NFC= 0 NFV= 0 NROrb= 937 NOA= 97 NOB= 97 NVA= 840 NVB= 840 **** Warning!!: The largest alpha MO coefficient is 0.40924476D+02 Leave Link 801 at Sun May 1 19:21:13 2016, MaxMem= 1073741824 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Sun May 1 19:21:13 2016, MaxMem= 1073741824 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 Sun May 1 19:21:14 2016, MaxMem= 1073741824 cpu: 1.3 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Sun May 1 19:21:14 2016, MaxMem= 1073741824 cpu: 0.1 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Sun May 1 19:21:14 2016, MaxMem= 1073741824 cpu: 0.2 (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= 72010 NPrTT= 221433 LenC2= 62609 LenP2D= 133652. 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 = 268 Leave Link 701 at Sun May 1 19:22:13 2016, MaxMem= 1073741824 cpu: 235.1 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun May 1 19:22:13 2016, MaxMem= 1073741824 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 Sun May 1 19:42:37 2016, MaxMem= 1073741824 cpu: 4893.7 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 4.93497047D-01-2.57106147D-02 6.57323108D-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 -0.000504645 0.000648024 -0.000122015 2 6 -0.000346451 0.000131930 -0.000044417 3 6 -0.000132107 0.000207581 -0.000071811 4 6 -0.000405249 0.000068917 -0.000051868 5 6 -0.000142729 0.000153666 -0.000119306 6 6 -0.000349325 0.000140318 -0.000143210 7 6 -0.000208289 0.000146834 -0.000137719 8 8 0.000554628 -0.000658360 -0.000057246 9 14 0.000291748 -0.000529629 -0.000191975 10 1 -0.000036517 -0.000031779 0.000045392 11 6 0.000152372 -0.001490325 -0.005533502 12 6 0.000701774 0.000056695 0.000220711 13 6 -0.000032601 -0.000285900 -0.000013085 14 6 0.000026237 -0.000297215 0.000052366 15 6 -0.000011428 -0.000152191 0.000003928 16 6 0.000078747 -0.000215206 0.000112312 17 6 0.000038202 -0.000079829 0.000073197 18 6 0.000082925 -0.000111636 0.000132293 19 1 -0.000001700 -0.000003266 -0.000008736 20 1 -0.000006008 0.000015860 0.000005223 21 1 0.000004250 -0.000005738 -0.000002995 22 1 0.000001738 -0.000000573 0.000010035 23 1 0.000003106 -0.000003375 0.000004492 24 1 -0.000263951 0.000146266 0.000019845 25 1 0.000041124 -0.000048395 0.000003101 26 6 0.000833436 -0.000631941 -0.000855037 27 6 0.000424338 -0.000861898 -0.000021125 28 1 0.000001119 -0.000001547 0.000000599 29 1 -0.000021432 0.000024919 0.000036014 30 1 -0.000000699 -0.000034474 -0.000023764 31 1 0.000134797 -0.000102444 0.000074595 32 1 -0.000084572 0.000185172 -0.000033957 33 1 0.001364374 -0.000534157 0.000225915 34 1 -0.006218070 0.002349591 0.001379178 35 1 0.003622963 0.000671748 0.004840640 36 1 -0.000002098 -0.000001003 0.000009393 37 1 0.000000139 -0.000007093 -0.000009976 38 6 0.000111917 -0.000060660 -0.000072183 39 6 0.000089671 -0.000025795 -0.000018604 40 6 0.000104871 -0.000058164 -0.000127563 41 6 0.000080209 0.000008476 -0.000040285 42 1 0.000002699 -0.000003793 0.000000105 43 6 0.000093236 -0.000012679 -0.000155570 44 1 -0.000004547 0.000001241 -0.000014624 45 6 0.000073682 0.000013174 -0.000102541 46 1 -0.000001051 -0.000003091 0.000001887 47 1 -0.000001787 0.000006335 -0.000002129 48 1 -0.000001015 0.000001531 -0.000000764 49 1 0.000002276 0.000000676 -0.000001310 50 1 -0.000140305 0.001273201 0.000726094 ------------------------------------------------------------------- Cartesian Forces: Max 0.006218070 RMS 0.000919238 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Sun May 1 19:42:38 2016, MaxMem= 1073741824 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 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 0.324009 1.739635 -0.112128 2 6 1.796250 0.791236 0.405019 3 6 2.130703 0.642860 1.747743 4 6 2.547221 0.115759 -0.553845 5 6 3.206152 -0.150066 2.124453 6 6 3.618052 -0.682785 -0.179456 7 6 3.952268 -0.813878 1.161482 8 8 -0.347883 0.801245 -1.370248 9 14 -1.192461 -0.609660 -1.347873 10 1 -0.641104 1.103306 0.738940 11 6 0.974944 2.906067 -1.469034 12 6 0.242099 3.211517 1.058615 13 6 -0.111772 -1.998974 -0.731329 14 6 0.528092 -2.844385 -1.638648 15 6 0.189592 -2.137846 0.627133 16 6 1.444737 -3.795822 -1.209066 17 6 1.106193 -3.082248 1.062274 18 6 1.736127 -3.911687 0.141844 19 1 0.312815 -2.757547 -2.698505 20 1 -0.289072 -1.489239 1.354893 21 1 1.931530 -4.444048 -1.927117 22 1 1.336500 -3.168688 2.116789 23 1 2.454512 -4.648095 0.480201 24 1 -0.802716 3.542640 1.011045 25 1 0.412038 2.885243 2.085275 26 6 0.959950 4.341126 -0.957148 27 6 1.164525 4.299651 0.559437 28 1 4.785770 -1.439260 1.455072 29 1 1.543238 1.132615 2.514167 30 1 2.275341 0.194883 -1.600324 31 1 1.710796 4.959945 -1.449838 32 1 -0.014503 4.791258 -1.165437 33 1 2.201532 4.042804 0.786641 34 1 2.003662 2.571635 -1.686174 35 1 0.388403 2.777029 -2.384712 36 1 3.455397 -0.253833 3.172924 37 1 4.184197 -1.211461 -0.935650 38 6 -2.732780 -0.447835 -0.293517 39 6 -3.305442 -1.563980 0.319995 40 6 -3.368900 0.786399 -0.133446 41 6 -4.471098 -1.453638 1.067649 42 1 -2.831404 -2.534928 0.221226 43 6 -4.532468 0.904136 0.612454 44 1 -2.945032 1.672752 -0.594906 45 6 -5.085444 -0.218654 1.215087 46 1 -4.897262 -2.331097 1.537687 47 1 -5.008664 1.870035 0.725878 48 1 -5.992636 -0.129188 1.799380 49 1 -1.550682 -0.901272 -2.752529 50 1 0.960294 5.268582 1.012244 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.36345 NET REACTION COORDINATE UP TO THIS POINT = 3.69005 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. Point Number 11 in REVERSE 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 Sun May 1 19:42:38 2016, MaxMem= 1073741824 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 0.318351 1.744023 -0.111703 2 6 0 1.790781 0.793426 0.404627 3 6 0 2.128362 0.646309 1.747005 4 6 0 2.540781 0.116845 -0.554546 5 6 0 3.203747 -0.147435 2.122792 6 6 0 3.612910 -0.680604 -0.181194 7 6 0 3.948921 -0.811546 1.159359 8 8 0 -0.342542 0.794058 -1.371832 9 14 0 -1.190625 -0.613043 -1.349313 10 1 0 -0.659591 1.119928 0.731519 11 6 0 0.951096 2.913155 -1.469365 12 6 0 0.251892 3.214715 1.064536 13 6 0 -0.111788 -2.003223 -0.731457 14 6 0 0.528919 -2.849057 -1.637769 15 6 0 0.189673 -2.140145 0.627147 16 6 0 1.446373 -3.799196 -1.206980 17 6 0 1.106948 -3.083322 1.063552 18 6 0 1.737647 -3.913290 0.144122 19 1 0 0.313351 -2.764496 -2.697757 20 1 0 -0.289794 -1.491193 1.354138 21 1 0 1.933733 -4.448519 -1.923735 22 1 0 1.337214 -3.168415 2.118243 23 1 0 2.456480 -4.648788 0.483733 24 1 0 -0.790147 3.557608 1.020062 25 1 0 0.422858 2.889067 2.091390 26 6 0 0.964760 4.346943 -0.954316 27 6 0 1.184463 4.293538 0.562781 28 1 0 4.782705 -1.436876 1.451915 29 1 0 1.543566 1.138104 2.514209 30 1 0 2.265448 0.192864 -1.600463 31 1 0 1.733151 4.948566 -1.445419 32 1 0 -0.000317 4.827977 -1.153238 33 1 0 2.223980 4.012163 0.775430 34 1 0 1.962523 2.583161 -1.679236 35 1 0 0.376699 2.788063 -2.373822 36 1 0 3.453744 -0.250467 3.171108 37 1 0 4.177300 -1.209533 -0.938494 38 6 0 -2.730979 -0.449050 -0.294649 39 6 0 -3.303854 -1.564650 0.319647 40 6 0 -3.367341 0.785232 -0.135842 41 6 0 -4.469793 -1.453788 1.066823 42 1 0 -2.829615 -2.535642 0.221887 43 6 0 -4.531112 0.903599 0.609634 44 1 0 -2.943553 1.671002 -0.598643 45 6 0 -5.084239 -0.218710 1.213094 46 1 0 -4.895982 -2.330950 1.537363 47 1 0 -5.007558 1.869587 0.721199 48 1 0 -5.991809 -0.128746 1.796647 49 1 0 -1.550270 -0.907611 -2.753236 50 1 0 1.006942 5.267075 1.028887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.827096 0.000000 3 C 2.817075 1.391971 0.000000 4 C 2.789805 1.392937 2.397406 0.000000 5 C 4.110485 2.415323 1.388415 2.770832 0.000000 6 C 4.091181 2.415803 2.771738 1.387363 2.400008 7 C 4.618178 2.793407 2.405224 2.404629 1.387275 8 O 1.710888 2.776126 3.981751 3.072479 5.067048 9 Si 3.060139 3.734065 4.710502 3.884299 5.619859 10 H 1.434186 2.493549 3.004698 3.592008 4.297352 11 C 1.900127 2.951300 4.107260 3.344150 5.229268 12 C 1.884381 2.943858 3.253247 4.178186 4.597543 13 C 3.822430 3.568151 4.263927 3.400311 4.752206 14 C 4.844543 4.362494 5.121767 3.744000 5.347456 15 C 3.955909 3.349462 3.574482 3.466715 3.910561 16 C 5.761887 4.879351 5.380859 4.118104 5.245103 17 C 5.030544 3.991364 3.926900 3.862019 3.760052 18 C 5.838240 4.714219 4.848901 4.168352 4.499584 19 H 5.197542 4.946351 5.889292 4.225746 6.200088 20 H 3.603492 3.232622 3.251267 3.773727 3.821170 21 H 6.651353 5.737568 6.282474 4.804762 6.040417 22 H 5.490245 4.340321 3.913547 4.402876 3.551097 23 H 6.767139 5.483348 5.453583 4.878155 4.848413 24 H 2.408060 3.831535 4.185906 5.041163 5.558287 25 H 2.485089 3.017962 2.838540 4.378560 4.117605 26 C 2.811233 3.893138 4.727134 4.531819 5.889065 27 C 2.775807 3.555759 3.949129 4.531311 5.121854 28 H 5.700305 3.875909 3.387074 3.386171 2.146123 29 H 2.960355 2.151803 1.082798 3.384474 2.135888 30 H 2.900635 2.146244 3.380820 1.084218 3.854716 31 H 3.748273 4.548756 5.371888 4.979101 6.392496 32 H 3.270644 4.681087 5.516252 5.386127 6.764105 33 H 3.092391 3.268857 3.504580 4.128280 4.480802 34 H 2.421696 2.752296 3.939293 2.771646 4.842748 35 H 2.492109 3.701079 4.963532 3.889527 6.068681 36 H 4.958380 3.392430 2.142175 3.853430 1.082627 37 H 4.929358 3.392829 3.854115 2.141236 3.383391 38 C 3.760512 4.741207 5.383434 5.308412 6.415291 39 C 4.924810 5.614539 6.036114 6.144217 6.899906 40 C 3.808437 5.186367 5.810953 5.960534 7.010741 41 C 5.877180 6.684554 6.957637 7.365044 7.855243 42 H 5.323204 5.697731 6.085420 6.039842 6.761540 43 C 4.974328 6.326176 6.760800 7.210130 7.951249 44 H 3.298858 4.918395 5.681231 5.700463 6.964354 45 C 5.898762 6.995994 7.283882 7.834416 8.338066 46 H 6.820124 7.467102 7.632131 8.103902 8.409285 47 H 5.392106 6.890265 7.312322 7.853474 8.570786 48 H 6.853261 7.959701 8.157228 8.854012 9.201357 49 H 4.183373 4.901862 6.016575 4.756096 6.852313 50 H 3.766563 4.584500 4.808821 5.602213 5.944703 6 7 8 9 10 6 C 0.000000 7 C 1.388212 0.000000 8 O 4.386097 5.234649 0.000000 9 Si 4.943987 5.722567 1.643072 0.000000 10 H 4.725381 5.015179 2.151929 2.759538 0.000000 11 C 4.654002 5.456239 2.484669 4.127402 3.264027 12 C 5.293561 5.466973 3.485516 4.749659 2.308644 13 C 3.990675 4.635153 2.878908 1.865003 3.492057 14 C 4.041633 4.865366 3.755323 2.835453 4.772727 15 C 3.808179 4.022483 3.590087 2.853710 3.370492 16 C 3.933413 4.559425 4.932076 4.138307 5.691278 17 C 3.688129 3.639636 4.802728 4.147655 4.571457 18 C 3.751361 3.942240 5.365113 4.657978 5.605807 19 H 4.643575 5.648781 3.853774 2.951100 5.272124 20 H 4.271463 4.297274 3.557537 2.981827 2.709678 21 H 4.478088 5.176294 5.742006 4.980205 6.692033 22 H 4.081104 3.646273 5.541065 4.994381 4.929515 23 H 4.186400 4.172323 6.395484 5.740093 6.561202 24 H 6.228352 6.447300 3.682217 4.813383 2.458168 25 H 5.299398 5.195800 4.119321 5.167837 2.480080 26 C 5.734687 6.323199 3.808720 5.422468 3.986751 27 C 5.585064 5.836097 4.280284 5.776823 3.674345 28 H 2.146489 1.082507 6.262489 6.648778 6.055973 29 H 3.854229 3.379717 4.333254 5.046694 2.834116 30 H 2.143111 3.385194 2.686134 3.557668 3.854016 31 H 6.067892 6.698761 4.644766 6.284043 5.012260 32 H 6.659184 7.262837 4.054306 5.573147 4.211482 33 H 4.986614 5.137217 4.642625 6.129159 4.084353 34 H 3.952222 4.850509 2.934060 4.501878 3.850750 35 H 5.226120 6.180722 2.344642 3.882479 3.674196 36 H 3.383531 2.146426 6.011749 6.491212 4.974847 37 H 1.082500 2.147449 4.962976 5.416567 5.622353 38 C 6.349127 6.845918 2.900047 1.874007 2.793807 39 C 6.990995 7.339961 4.146562 2.855998 3.790609 40 C 7.132646 7.599667 3.267593 2.857583 2.862909 41 C 8.214953 8.443683 5.294720 4.159028 4.610214 42 H 6.716380 7.056905 4.451110 2.975121 4.281579 43 C 8.334279 8.669191 4.634904 4.158910 3.879475 44 H 6.977931 7.533911 2.851686 2.975420 2.699907 45 C 8.820305 9.052752 5.494656 4.677784 4.647728 46 H 8.836194 8.982415 6.242028 5.001377 5.523128 47 H 9.034946 9.359432 5.224933 5.001945 4.412132 48 H 9.821763 9.984511 6.542557 5.760467 5.579089 49 H 5.772812 6.749721 2.502511 1.478890 4.128891 50 H 6.605320 6.754399 5.252850 6.712743 4.479352 11 12 13 14 15 11 C 0.000000 12 C 2.645842 0.000000 13 C 5.083798 5.530347 0.000000 14 C 5.780110 6.644436 1.395472 0.000000 15 C 5.523673 5.373054 1.398368 2.397392 0.000000 16 C 6.735711 7.468703 2.424769 1.389268 2.774125 17 C 6.511352 6.355816 2.423632 2.772388 1.386155 18 C 7.058495 7.339148 2.799180 2.401822 2.402828 19 H 5.843918 7.064672 2.150956 1.084986 3.385277 20 H 5.376826 4.745826 2.154894 3.386088 1.086068 21 H 7.440851 8.395446 3.403697 2.147919 3.857115 22 H 7.071458 6.559922 3.402657 3.855251 2.144191 23 H 7.953851 8.187321 3.882229 3.384567 3.384120 24 H 3.105559 1.097907 5.869484 7.060408 5.794724 25 H 3.599805 1.090736 5.673519 6.844263 5.243220 26 C 1.523552 2.421959 6.444628 7.241510 6.721911 27 C 2.467699 1.511723 6.557784 7.502588 6.510456 28 H 6.491369 6.505046 5.389242 5.443813 4.719192 29 H 4.401214 2.842936 4.810664 5.845159 4.017580 30 H 3.024018 4.504243 3.351003 3.502885 3.835886 31 H 2.180615 3.391201 7.227788 7.892407 7.545043 32 H 2.161403 2.754042 6.845116 7.710493 7.194483 33 H 2.804845 2.146773 6.626567 7.468139 6.481612 34 H 1.084402 3.294451 5.122106 5.618356 5.547253 35 H 1.078713 3.466975 5.088458 5.687008 5.773044 36 H 6.148638 5.166913 5.569129 6.199401 4.549371 37 H 5.261822 6.244592 4.366817 4.060506 4.383885 38 C 5.122700 4.916104 3.076754 4.265083 3.498531 39 C 6.430855 6.003376 3.389167 4.491250 3.553939 40 C 4.995522 4.521300 4.327685 5.535764 4.668226 41 C 7.408676 6.639973 4.746356 5.852240 4.730225 42 H 6.844231 6.578172 2.928978 3.851792 3.071930 43 C 6.197996 5.331541 5.456974 6.688584 5.616983 44 H 4.179640 3.919195 4.640740 5.793857 5.083750 45 C 7.309544 6.347029 5.629479 6.823026 5.643527 46 H 8.410075 7.581463 5.305040 6.307095 5.169989 47 H 6.433752 5.439584 6.409168 7.647412 6.564908 48 H 8.253722 7.120290 6.669304 7.855902 6.604860 49 H 4.743776 5.900572 2.712413 3.055569 3.996691 50 H 3.432976 2.187133 7.563571 8.556352 7.462991 16 17 18 19 20 16 C 0.000000 17 C 2.404787 0.000000 18 C 1.386843 1.389957 0.000000 19 H 2.139336 3.857317 3.380033 0.000000 20 H 3.860114 2.137804 3.382486 4.289864 0.000000 21 H 1.082995 3.386919 2.144983 2.461845 4.943106 22 H 3.386282 1.082883 2.147636 4.940172 2.458472 23 H 2.144908 2.146651 1.083057 4.273808 4.274346 24 H 8.005268 6.906723 7.935449 7.416798 5.084521 25 H 7.527263 6.098677 7.196707 7.410175 4.498677 26 C 8.164274 7.700705 8.368714 7.350951 6.402085 27 C 8.288124 7.394245 8.236099 7.823413 6.021860 28 H 4.876617 4.046332 4.137068 6.241593 5.073732 29 H 6.183335 4.485029 5.583150 6.626334 3.408838 30 H 4.094174 4.378641 4.492511 3.709544 4.253819 31 H 8.755709 8.437909 9.003286 7.942009 7.307553 32 H 8.747794 8.290286 9.006298 7.754325 6.804604 33 H 8.096416 7.188650 7.965418 7.850900 6.077902 34 H 6.420585 6.353261 6.751228 5.688109 5.556496 35 H 6.774785 6.842659 7.286999 5.562361 5.714362 36 H 5.982530 4.239612 5.052119 7.115194 4.342218 37 H 3.773116 4.116593 3.799246 4.521396 5.028959 38 C 5.431951 4.849101 5.671163 4.517096 3.124731 39 C 5.467032 4.723869 5.564500 4.860918 3.187496 40 C 6.733213 6.035190 6.943731 5.719394 4.107730 41 C 6.758116 5.809943 6.740389 6.226434 4.190029 42 H 4.682125 4.062620 4.771147 4.295919 2.970447 43 C 7.819635 6.920210 7.919373 6.918278 4.927281 44 H 7.040213 6.463208 7.324593 5.889596 4.566757 45 C 7.831061 6.823428 7.831395 7.135107 4.962440 46 H 7.064886 6.068420 6.960600 6.727655 4.685694 47 H 8.803761 7.876275 8.903510 7.840667 5.826899 48 H 8.821595 7.723944 8.763453 8.179357 5.879206 49 H 4.442076 5.134433 5.314056 2.631384 4.335884 50 H 9.348234 8.351068 9.251802 8.881164 6.889231 21 22 23 24 25 21 H 0.000000 22 H 4.281599 0.000000 23 H 2.471694 2.473031 0.000000 24 H 8.954526 7.139402 8.841560 0.000000 25 H 8.499655 6.126162 7.971163 1.751020 0.000000 26 C 8.901619 8.127727 9.231272 2.756976 3.419851 27 C 9.119634 7.623880 9.032690 2.156336 2.211160 28 H 5.346181 3.913263 4.082289 7.495869 6.175028 29 H 7.145483 4.329605 6.200352 3.678681 2.121469 30 H 4.664438 5.097901 5.274653 5.246457 4.928937 31 H 9.411388 8.873660 9.816009 3.792149 4.297374 32 H 9.507238 8.742646 9.925955 2.638352 3.803427 33 H 8.885543 7.358683 8.668980 3.058011 2.497426 34 H 7.035988 6.920440 7.564622 3.976550 4.084332 35 H 7.415865 7.522026 8.233946 3.670447 4.466593 36 H 6.774327 3.755349 5.249929 6.094182 4.495413 37 H 4.061444 4.609442 4.100296 7.158011 6.330447 38 C 6.356823 5.455931 6.719628 4.642047 5.175219 39 C 6.386061 5.229391 6.536075 5.748637 6.071495 40 C 7.660946 6.545614 7.989326 3.957792 4.873633 41 C 7.675740 6.145466 7.649920 6.217401 6.621794 42 H 5.563476 4.621583 5.698837 6.474891 6.595536 43 C 8.766832 7.300305 8.925878 4.605110 5.538908 44 H 7.936771 7.009023 8.382818 3.288867 4.478022 45 C 8.773990 7.124262 8.776104 5.721632 6.384184 46 H 7.944073 6.315971 7.780822 7.197263 7.472990 47 H 9.751700 8.221273 9.912490 4.552504 5.692643 48 H 9.762986 7.940881 9.670993 6.422584 7.095212 49 H 5.036306 6.097550 6.366193 5.895231 6.463621 50 H 10.196552 8.511949 10.036070 2.480299 2.669267 26 27 28 29 30 26 C 0.000000 27 C 1.533852 0.000000 28 H 7.336158 6.824629 0.000000 29 H 4.760496 3.727438 4.272120 0.000000 30 H 4.400643 4.760638 4.278977 4.283119 0.000000 31 H 1.092501 2.182427 7.646450 5.498565 4.787909 32 H 1.096511 2.152684 8.301355 5.426684 5.178606 33 H 2.165579 1.097719 6.057783 3.427321 4.498180 34 H 2.152201 2.925305 5.823936 4.455187 2.410702 35 H 2.188817 3.397436 7.204114 5.289309 3.301593 36 H 6.659606 5.709728 2.475748 2.451209 4.937254 37 H 6.418340 6.441638 2.476339 4.936508 2.461727 38 C 6.090582 6.209510 7.777000 5.355415 5.203987 39 C 7.402092 7.383933 8.166443 5.968121 6.147585 40 C 5.667697 5.789232 8.595463 5.591449 5.850156 41 C 8.201698 8.078145 9.260524 6.706215 7.428953 42 H 7.946742 7.928854 7.788945 6.154337 6.060146 43 C 6.671369 6.645426 9.640251 6.370566 7.182123 44 H 4.749955 5.026641 8.576640 5.487082 5.506562 45 C 7.882464 7.751124 9.944724 6.889241 7.880570 46 H 9.227730 9.044637 9.720270 7.379454 8.215939 47 H 6.679313 6.651448 10.359339 6.831338 7.816529 48 H 8.717422 8.519267 10.859107 7.674744 8.934544 49 H 6.096870 6.747347 7.620367 6.442263 4.135170 50 H 2.186668 1.093866 7.705732 4.420695 5.851917 31 32 33 34 35 31 H 0.000000 32 H 1.762050 0.000000 33 H 2.459661 3.054964 0.000000 34 H 2.387975 3.027972 2.852331 0.000000 35 H 2.714713 2.406909 3.850799 1.743351 0.000000 36 H 7.162591 7.511398 5.041985 5.811973 7.031865 37 H 6.644774 7.345075 5.832590 4.454039 5.699606 38 C 7.098379 6.003391 6.752711 5.756765 4.945657 39 C 8.420740 7.344959 7.865464 6.995327 6.304550 40 C 6.712925 5.358706 6.519691 5.832844 4.799763 41 C 9.261642 8.022809 8.646857 8.075425 7.302043 42 H 8.922562 8.007420 8.289691 7.265053 6.734982 43 C 7.734727 6.247925 7.437871 7.087112 6.044735 44 H 5.773302 4.351632 5.837166 5.105810 3.927233 45 C 8.957971 7.544193 8.455880 8.116213 7.192253 46 H 10.287553 9.080589 9.566059 9.029622 8.324832 47 H 7.720849 6.110487 7.542461 7.406302 6.277976 48 H 9.796178 8.316785 9.256847 9.094372 8.152207 49 H 6.840033 6.152992 7.134467 5.067413 4.185113 50 H 2.598272 2.443163 1.766416 3.930708 4.256893 36 37 38 39 40 36 H 0.000000 37 H 4.281609 0.000000 38 C 7.092369 6.979770 0.000000 39 C 7.451378 7.594518 1.396463 0.000000 40 C 7.650869 7.845059 1.397723 2.394461 0.000000 41 C 8.286038 8.879931 2.426228 1.389236 2.770382 42 H 7.307566 7.225089 2.151837 1.085028 3.383093 43 C 8.464688 9.093870 2.426493 2.771733 1.387123 44 H 7.669973 7.688923 2.152260 3.382679 1.085528 45 C 8.759679 9.559664 2.804314 2.404074 2.403178 46 H 8.758735 9.471636 3.403682 2.145907 3.853174 47 H 9.060371 9.828387 3.404532 3.854586 2.144914 48 H 9.545807 10.585835 3.887046 3.386510 3.384923 49 H 7.782664 6.015772 2.765683 3.598523 3.608077 50 H 6.404625 7.474504 6.956858 8.109158 6.370076 41 42 43 44 45 41 C 0.000000 42 H 2.138810 0.000000 43 C 2.402094 3.856659 0.000000 44 H 3.855840 4.287436 2.137565 0.000000 45 C 1.387212 3.381419 1.389133 3.381706 0.000000 46 H 1.082801 2.458098 3.384689 4.938635 2.145262 47 H 3.384298 4.939513 1.082858 2.457953 2.146818 48 H 2.145906 4.274634 2.146712 4.274152 1.082733 49 H 4.838882 3.624716 4.845080 3.637686 5.356799 50 H 8.669836 8.732285 7.062983 5.584533 8.199406 46 47 48 49 50 46 H 0.000000 47 H 4.280547 0.000000 48 H 2.473413 2.473595 0.000000 49 H 5.623960 5.633593 6.405883 0.000000 50 H 9.634990 6.914608 8.870561 7.679228 0.000000 Symmetry turned off by external request. Stoichiometry C22H25OPSi Framework group C1[X(C22H25OPSi)] Deg. of freedom 144 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2287162 0.1956952 0.1288305 Leave Link 202 at Sun May 1 19:42:39 2016, MaxMem= 1073741824 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. 937 basis functions, 1511 primitive gaussians, 1062 cartesian basis functions 97 alpha electrons 97 beta electrons nuclear repulsion energy 2552.8996858690 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= 50 NActive= 50 NUniq= 50 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= -0.0044317860 Hartrees. Nuclear repulsion after empirical dispersion term = 2552.8952540829 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= 50. 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 : 1,4-Dioxane, Eps= 2.079130 Eps(inf)= 1.922800 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 50 GePol: Total number of spheres = 50 GePol: Number of exposed spheres = 49 ( 98.00%) GePol: Number of points = 3803 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.19D-10 GePol: Maximum weight of points = 0.20664 GePol: Number of points with low weight = 241 GePol: Fraction of low-weight points (<1% of avg) = 6.34% GePol: Cavity surface area = 409.371 Ang**2 GePol: Cavity volume = 526.328 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0094096300 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2552.8858444529 Hartrees. Leave Link 301 at Sun May 1 19:42:39 2016, MaxMem= 1073741824 cpu: 0.4 (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= 72010 NPrTT= 221433 LenC2= 62614 LenP2D= 133653. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 937 RedAO= T EigKep= 5.87D-06 NBF= 937 NBsUse= 937 1.00D-06 EigRej= -1.00D+00 NBFU= 937 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= 1041 1041 1041 1041 1041 MxSgAt= 50 MxSgA2= 50. Leave Link 302 at Sun May 1 19:42:44 2016, MaxMem= 1073741824 cpu: 19.0 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun May 1 19:42:44 2016, MaxMem= 1073741824 cpu: 1.3 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "red1_m1IRC2r_H25C22OSiP_m062xdef2tzvp_373diosmd.chk" B after Tr= 0.000254 0.000175 0.000171 Rot= 1.000000 -0.000044 -0.000016 0.000056 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= -1558.86413608241 Leave Link 401 at Sun May 1 19:43:09 2016, MaxMem= 1073741824 cpu: 99.7 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 3402318 IEndB= 3402318 NGot= 1073741824 MDV= 1071472637 LenX= 1071472637 LenY= 1070343731 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= 43388427. Iteration 1 A*A^-1 deviation from unit magnitude is 1.02D-14 for 2723. Iteration 1 A*A^-1 deviation from orthogonality is 6.72D-15 for 2350 623. Iteration 1 A^-1*A deviation from unit magnitude is 9.10D-15 for 1969. Iteration 1 A^-1*A deviation from orthogonality is 3.53D-14 for 2905 2901. E= -1559.44624645200 DIIS: error= 4.44D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1559.44624645200 IErMin= 1 ErrMin= 4.44D-04 ErrMax= 4.44D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.36D-04 BMatP= 4.36D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.44D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.680 Goal= None Shift= 0.000 RMSDP=3.98D-05 MaxDP=2.47D-03 OVMax= 6.35D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 3.98D-05 CP: 1.00D+00 E= -1559.44679324012 Delta-E= -0.000546788124 Rises=F Damp=F DIIS: error= 1.52D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1559.44679324012 IErMin= 2 ErrMin= 1.52D-04 ErrMax= 1.52D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.37D-05 BMatP= 4.36D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.52D-03 Coeff-Com: 0.350D-01 0.965D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.350D-01 0.965D+00 Gap= 0.279 Goal= None Shift= 0.000 RMSDP=1.20D-05 MaxDP=1.28D-03 DE=-5.47D-04 OVMax= 3.84D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 1.15D-05 CP: 1.00D+00 1.08D+00 E= -1559.44681960499 Delta-E= -0.000026364861 Rises=F Damp=F DIIS: error= 1.50D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1559.44681960499 IErMin= 3 ErrMin= 1.50D-04 ErrMax= 1.50D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.47D-05 BMatP= 3.37D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.50D-03 Coeff-Com: -0.590D-01 0.474D+00 0.585D+00 Coeff-En: 0.000D+00 0.187D+00 0.813D+00 Coeff: -0.589D-01 0.474D+00 0.585D+00 Gap= 0.279 Goal= None Shift= 0.000 RMSDP=5.58D-06 MaxDP=5.99D-04 DE=-2.64D-05 OVMax= 9.56D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 4.45D-06 CP: 1.00D+00 1.13D+00 7.47D-01 E= -1559.44684408136 Delta-E= -0.000024476374 Rises=F Damp=F DIIS: error= 1.99D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1559.44684408136 IErMin= 4 ErrMin= 1.99D-05 ErrMax= 1.99D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.49D-07 BMatP= 2.47D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.109D-01 0.124D-01 0.786D-01 0.920D+00 Coeff: -0.109D-01 0.124D-01 0.786D-01 0.920D+00 Gap= 0.279 Goal= None Shift= 0.000 RMSDP=1.86D-06 MaxDP=1.33D-04 DE=-2.45D-05 OVMax= 5.93D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 1.35D-06 CP: 1.00D+00 1.14D+00 8.22D-01 1.18D+00 E= -1559.44684464666 Delta-E= -0.000000565304 Rises=F Damp=F DIIS: error= 8.39D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1559.44684464666 IErMin= 5 ErrMin= 8.39D-06 ErrMax= 8.39D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.96D-07 BMatP= 3.49D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.108D-04-0.400D-01-0.198D-01 0.477D+00 0.583D+00 Coeff: -0.108D-04-0.400D-01-0.198D-01 0.477D+00 0.583D+00 Gap= 0.279 Goal= None Shift= 0.000 RMSDP=7.84D-07 MaxDP=6.05D-05 DE=-5.65D-07 OVMax= 1.43D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 5.20D-07 CP: 1.00D+00 1.14D+00 8.43D-01 1.28D+00 8.79D-01 E= -1559.44684482993 Delta-E= -0.000000183270 Rises=F Damp=F DIIS: error= 1.96D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1559.44684482993 IErMin= 6 ErrMin= 1.96D-06 ErrMax= 1.96D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-08 BMatP= 1.96D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.160D-02-0.164D-01-0.207D-01 0.472D-01 0.196D+00 0.793D+00 Coeff: 0.160D-02-0.164D-01-0.207D-01 0.472D-01 0.196D+00 0.793D+00 Gap= 0.279 Goal= None Shift= 0.000 RMSDP=3.49D-07 MaxDP=2.78D-05 DE=-1.83D-07 OVMax= 9.65D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.93D-07 CP: 1.00D+00 1.14D+00 8.49D-01 1.33D+00 1.00D+00 CP: 1.12D+00 E= -1559.44684484761 Delta-E= -0.000000017673 Rises=F Damp=F DIIS: error= 7.64D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1559.44684484761 IErMin= 7 ErrMin= 7.64D-07 ErrMax= 7.64D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.68D-09 BMatP= 1.11D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.590D-03-0.118D-02-0.628D-02-0.377D-01 0.808D-03 0.290D+00 Coeff-Com: 0.754D+00 Coeff: 0.590D-03-0.118D-02-0.628D-02-0.377D-01 0.808D-03 0.290D+00 Coeff: 0.754D+00 Gap= 0.279 Goal= None Shift= 0.000 RMSDP=1.42D-07 MaxDP=9.29D-06 DE=-1.77D-08 OVMax= 3.71D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 6.06D-08 CP: 1.00D+00 1.14D+00 8.53D-01 1.35D+00 1.03D+00 CP: 1.27D+00 1.07D+00 E= -1559.44684485015 Delta-E= -0.000000002544 Rises=F Damp=F DIIS: error= 3.39D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1559.44684485015 IErMin= 8 ErrMin= 3.39D-07 ErrMax= 3.39D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.08D-10 BMatP= 1.68D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.593D-04 0.241D-02 0.917D-03-0.198D-01-0.320D-01-0.380D-01 Coeff-Com: 0.255D+00 0.832D+00 Coeff: -0.593D-04 0.241D-02 0.917D-03-0.198D-01-0.320D-01-0.380D-01 Coeff: 0.255D+00 0.832D+00 Gap= 0.279 Goal= None Shift= 0.000 RMSDP=5.86D-08 MaxDP=4.81D-06 DE=-2.54D-09 OVMax= 1.46D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 2.27D-08 CP: 1.00D+00 1.15D+00 8.54D-01 1.36D+00 1.05D+00 CP: 1.31D+00 1.21D+00 1.11D+00 E= -1559.44684485045 Delta-E= -0.000000000303 Rises=F Damp=F DIIS: error= 1.33D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1559.44684485045 IErMin= 9 ErrMin= 1.33D-07 ErrMax= 1.33D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.75D-11 BMatP= 2.08D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.567D-04 0.101D-02 0.690D-03-0.512D-02-0.123D-01-0.321D-01 Coeff-Com: 0.518D-01 0.320D+00 0.676D+00 Coeff: -0.567D-04 0.101D-02 0.690D-03-0.512D-02-0.123D-01-0.321D-01 Coeff: 0.518D-01 0.320D+00 0.676D+00 Gap= 0.279 Goal= None Shift= 0.000 RMSDP=1.08D-08 MaxDP=5.10D-07 DE=-3.03D-10 OVMax= 2.05D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 7.40D-09 CP: 1.00D+00 1.14D+00 8.54D-01 1.36D+00 1.05D+00 CP: 1.32D+00 1.23D+00 1.17D+00 1.00D+00 E= -1559.44684485039 Delta-E= 0.000000000066 Rises=F Damp=F DIIS: error= 6.43D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -1559.44684485045 IErMin=10 ErrMin= 6.43D-08 ErrMax= 6.43D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.22D-12 BMatP= 1.75D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.203D-04 0.173D-03 0.213D-03 0.251D-03-0.168D-02-0.106D-01 Coeff-Com: -0.987D-02 0.416D-01 0.323D+00 0.657D+00 Coeff: -0.203D-04 0.173D-03 0.213D-03 0.251D-03-0.168D-02-0.106D-01 Coeff: -0.987D-02 0.416D-01 0.323D+00 0.657D+00 Gap= 0.279 Goal= None Shift= 0.000 RMSDP=3.65D-09 MaxDP=1.99D-07 DE= 6.64D-11 OVMax= 6.46D-07 Error on total polarization charges = 0.01176 SCF Done: E(RM062X) = -1559.44684485 A.U. after 10 cycles NFock= 10 Conv=0.37D-08 -V/T= 2.0037 KE= 1.553647306273D+03 PE=-8.764006793813D+03 EE= 3.098026798237D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.90 (included in total energy above) Leave Link 502 at Sun May 1 21:12:08 2016, MaxMem= 1073741824 cpu: 21329.5 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sun May 1 21:12:08 2016, MaxMem= 1073741824 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: 1 937 NBasis= 937 NAE= 97 NBE= 97 NFC= 0 NFV= 0 NROrb= 937 NOA= 97 NOB= 97 NVA= 840 NVB= 840 **** Warning!!: The largest alpha MO coefficient is 0.41671101D+02 Leave Link 801 at Sun May 1 21:12:09 2016, MaxMem= 1073741824 cpu: 0.1 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Sun May 1 21:12:09 2016, MaxMem= 1073741824 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 Sun May 1 21:12:09 2016, MaxMem= 1073741824 cpu: 1.2 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Sun May 1 21:12:09 2016, MaxMem= 1073741824 cpu: 0.1 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Sun May 1 21:12:09 2016, MaxMem= 1073741824 cpu: 0.1 (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= 72010 NPrTT= 221433 LenC2= 62614 LenP2D= 133653. 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 = 265 Leave Link 701 at Sun May 1 21:13:08 2016, MaxMem= 1073741824 cpu: 234.5 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun May 1 21:13:08 2016, MaxMem= 1073741824 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 Sun May 1 21:33:33 2016, MaxMem= 1073741824 cpu: 4894.7 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 5.07763600D-01-2.13051064D-02 6.51797489D-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 -0.001761115 0.001370150 0.000552084 2 6 -0.000515556 0.000175673 -0.000093265 3 6 -0.000240447 0.000353721 -0.000091463 4 6 -0.000642565 0.000078575 -0.000142109 5 6 -0.000239814 0.000285531 -0.000198785 6 6 -0.000484219 0.000198376 -0.000204297 7 6 -0.000321433 0.000226253 -0.000256131 8 8 0.000743395 -0.000729870 -0.000155608 9 14 0.000321017 -0.000830109 -0.000366656 10 1 0.000182695 -0.000026885 -0.000107764 11 6 -0.002664532 0.003704773 0.005393149 12 6 0.000934637 0.000476958 0.000629953 13 6 -0.000033203 -0.000360857 -0.000005928 14 6 0.000031617 -0.000414397 0.000068891 15 6 -0.000015939 -0.000186253 -0.000002262 16 6 0.000110085 -0.000293581 0.000182392 17 6 0.000048407 -0.000065418 0.000107990 18 6 0.000114660 -0.000120815 0.000201164 19 1 -0.000010694 0.000067566 -0.000001730 20 1 0.000005969 0.000017891 0.000004626 21 1 -0.000027106 0.000055402 -0.000032049 22 1 -0.000008208 -0.000000552 -0.000021217 23 1 -0.000022621 0.000018896 -0.000042988 24 1 0.000178505 -0.000137060 -0.000080794 25 1 -0.000080470 -0.000007290 -0.000051987 26 6 0.000095531 0.001678112 0.000479440 27 6 0.002632250 0.000077051 0.000799043 28 1 0.000038938 -0.000034499 0.000034118 29 1 0.000018493 -0.000059450 -0.000023561 30 1 0.000109097 0.000024509 0.000056066 31 1 -0.001135269 -0.000617423 0.000111988 32 1 0.001587220 -0.001182043 0.000165463 33 1 -0.001719424 0.000574303 -0.000423096 34 1 0.005059434 -0.002246323 -0.001487715 35 1 -0.003061570 -0.000278132 -0.003589996 36 1 0.000021189 -0.000028334 0.000024566 37 1 0.000066227 -0.000014280 0.000033225 38 6 0.000144317 -0.000077743 -0.000082476 39 6 0.000117857 -0.000037014 0.000008738 40 6 0.000111756 -0.000072193 -0.000205189 41 6 0.000095509 0.000023594 -0.000032506 42 1 -0.000020347 0.000011100 -0.000001283 43 6 0.000095141 -0.000009512 -0.000229784 44 1 -0.000035649 0.000001936 0.000033955 45 6 0.000089990 0.000033905 -0.000144240 46 1 -0.000017016 -0.000004286 0.000007295 47 1 -0.000014498 -0.000002193 0.000047087 48 1 -0.000015416 -0.000005864 0.000030698 49 1 -0.000018526 0.000046311 0.000022847 50 1 0.000151700 -0.001658208 -0.000919901 ------------------------------------------------------------------- Cartesian Forces: Max 0.005393149 RMS 0.000965587 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Sun May 1 21:33:33 2016, MaxMem= 1073741824 cpu: 0.2 (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 0.318351 1.744023 -0.111703 2 6 1.790781 0.793426 0.404627 3 6 2.128362 0.646309 1.747005 4 6 2.540781 0.116845 -0.554546 5 6 3.203747 -0.147435 2.122792 6 6 3.612910 -0.680604 -0.181194 7 6 3.948921 -0.811546 1.159359 8 8 -0.342542 0.794058 -1.371832 9 14 -1.190625 -0.613043 -1.349313 10 1 -0.659591 1.119928 0.731519 11 6 0.951096 2.913155 -1.469365 12 6 0.251892 3.214715 1.064536 13 6 -0.111788 -2.003223 -0.731457 14 6 0.528919 -2.849057 -1.637769 15 6 0.189673 -2.140145 0.627147 16 6 1.446373 -3.799196 -1.206980 17 6 1.106948 -3.083322 1.063552 18 6 1.737647 -3.913290 0.144122 19 1 0.313351 -2.764496 -2.697757 20 1 -0.289794 -1.491193 1.354138 21 1 1.933733 -4.448519 -1.923735 22 1 1.337214 -3.168415 2.118243 23 1 2.456480 -4.648788 0.483733 24 1 -0.790147 3.557608 1.020062 25 1 0.422858 2.889067 2.091390 26 6 0.964760 4.346943 -0.954316 27 6 1.184463 4.293538 0.562781 28 1 4.782705 -1.436876 1.451915 29 1 1.543566 1.138104 2.514209 30 1 2.265448 0.192864 -1.600463 31 1 1.733151 4.948566 -1.445419 32 1 -0.000317 4.827977 -1.153238 33 1 2.223980 4.012163 0.775430 34 1 1.962523 2.583161 -1.679236 35 1 0.376699 2.788063 -2.373822 36 1 3.453744 -0.250467 3.171108 37 1 4.177300 -1.209533 -0.938494 38 6 -2.730979 -0.449050 -0.294649 39 6 -3.303854 -1.564650 0.319647 40 6 -3.367341 0.785232 -0.135842 41 6 -4.469793 -1.453788 1.066823 42 1 -2.829615 -2.535642 0.221887 43 6 -4.531112 0.903599 0.609634 44 1 -2.943553 1.671002 -0.598643 45 6 -5.084239 -0.218710 1.213094 46 1 -4.895982 -2.330950 1.537363 47 1 -5.007558 1.869587 0.721199 48 1 -5.991809 -0.128746 1.796647 49 1 -1.550270 -0.907611 -2.753236 50 1 1.006942 5.267075 1.028887 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.34055 NET REACTION COORDINATE UP TO THIS POINT = 4.03060 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. Point Number 12 in REVERSE 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 May 1 21:33:35 2016, MaxMem= 1073741824 cpu: 7.8 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.312947 1.749216 -0.110282 2 6 0 1.784421 0.795441 0.403935 3 6 0 2.125204 0.650248 1.745727 4 6 0 2.533474 0.117929 -0.555699 5 6 0 3.200862 -0.143705 2.120645 6 6 0 3.607175 -0.677861 -0.183357 7 6 0 3.945032 -0.808200 1.156851 8 8 0 -0.336265 0.787417 -1.373329 9 14 0 -1.188815 -0.616583 -1.350976 10 1 0 -0.677814 1.136624 0.723141 11 6 0 0.934870 2.921697 -1.468582 12 6 0 0.262034 3.218440 1.070295 13 6 0 -0.112259 -2.007755 -0.731502 14 6 0 0.529401 -2.853868 -1.636766 15 6 0 0.189490 -2.142370 0.627240 16 6 0 1.447934 -3.802403 -1.204781 17 6 0 1.107727 -3.084025 1.064907 18 6 0 1.739250 -3.914514 0.146488 19 1 0 0.313849 -2.770522 -2.696857 20 1 0 -0.290469 -1.492754 1.353384 21 1 0 1.936148 -4.451854 -1.920811 22 1 0 1.338190 -3.167521 2.119679 23 1 0 2.458917 -4.648779 0.486918 24 1 0 -0.776464 3.572500 1.027123 25 1 0 0.431891 2.892947 2.097325 26 6 0 0.974101 4.349975 -0.947387 27 6 0 1.203993 4.287933 0.566170 28 1 0 4.779368 -1.433197 1.448750 29 1 0 1.542791 1.143356 2.513695 30 1 0 2.256146 0.191654 -1.601043 31 1 0 1.738606 4.943361 -1.447331 32 1 0 0.015707 4.833389 -1.138209 33 1 0 2.240240 3.992149 0.767047 34 1 0 1.941404 2.560786 -1.727217 35 1 0 0.312881 2.813978 -2.359878 36 1 0 3.452062 -0.246032 3.168781 37 1 0 4.171111 -1.206611 -0.941102 38 6 0 -2.729544 -0.450589 -0.295886 39 6 0 -3.302495 -1.565650 0.319536 40 6 0 -3.366705 0.783539 -0.138538 41 6 0 -4.468761 -1.454424 1.066249 42 1 0 -2.828067 -2.536664 0.222923 43 6 0 -4.530602 0.902411 0.606705 44 1 0 -2.943499 1.669056 -0.602359 45 6 0 -5.083577 -0.219396 1.211266 46 1 0 -4.894871 -2.331316 1.537410 47 1 0 -5.007366 1.868359 0.717208 48 1 0 -5.991291 -0.129136 1.794585 49 1 0 -1.550544 -0.912655 -2.754107 50 1 0 1.044339 5.259837 1.037115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.827387 0.000000 3 C 2.817228 1.391984 0.000000 4 C 2.791100 1.393198 2.397209 0.000000 5 C 4.110990 2.415656 1.388512 2.770681 0.000000 6 C 4.092430 2.416188 2.771548 1.387355 2.399758 7 C 4.619312 2.794063 2.405332 2.404795 1.387170 8 O 1.715174 2.766955 3.975695 3.058126 5.058271 9 Si 3.064574 3.730102 4.709262 3.876520 5.616496 10 H 1.432295 2.506172 3.023103 3.603545 4.316988 11 C 1.899073 2.957874 4.111952 3.354103 5.235834 12 C 1.885464 2.938132 3.243951 4.173304 4.587370 13 C 3.831650 3.569947 4.267069 3.398432 4.752493 14 C 4.854419 4.365431 5.125102 3.743873 5.347880 15 C 3.962780 3.350285 3.577250 3.464471 3.910662 16 C 5.771187 4.882762 5.384263 4.119309 5.245692 17 C 5.037158 3.993126 3.929830 3.861557 3.760489 18 C 5.846204 4.717202 4.852172 4.169466 4.500289 19 H 5.207533 4.949099 5.892302 4.225451 6.200268 20 H 3.607880 3.231480 3.252978 3.770086 3.820735 21 H 6.660786 5.741217 6.285753 4.806584 6.040945 22 H 5.495285 4.341425 3.915941 4.402333 3.551480 23 H 6.774672 5.486472 5.456707 4.879971 4.849251 24 H 2.409330 3.828649 4.180386 5.039353 5.552036 25 H 2.489136 3.016030 2.832071 4.376747 4.109622 26 C 2.811017 3.888110 4.718674 4.527172 5.879154 27 C 2.774281 3.544110 3.933540 4.518301 5.103263 28 H 5.701513 3.876619 3.387259 3.386421 2.146138 29 H 2.960547 2.151864 1.082652 3.384395 2.135466 30 H 2.902480 2.146397 3.380580 1.084016 3.854337 31 H 3.744698 4.542523 5.364317 4.971078 6.383329 32 H 3.264522 4.670286 5.501430 5.377177 6.748096 33 H 3.084625 3.249394 3.484157 4.104293 4.456490 34 H 2.434132 2.771803 3.968032 2.773185 4.868937 35 H 2.488855 3.725396 4.982191 3.931256 6.096179 36 H 4.958560 3.392649 2.142185 3.853313 1.082664 37 H 4.930782 3.393173 3.853922 2.141214 3.383112 38 C 3.759034 4.734789 5.380390 5.300007 6.411202 39 C 4.923870 5.608796 6.033584 6.136693 6.896345 40 C 3.804362 5.179626 5.807692 5.952241 7.006899 41 C 5.874713 6.678535 6.954976 7.357601 7.851933 42 H 5.324073 5.693043 6.083603 6.033178 6.758372 43 C 4.969015 6.319183 6.757270 7.201928 7.947446 44 H 3.294389 4.912133 5.678311 5.692574 6.960892 45 C 5.894437 6.989355 7.280690 7.826584 8.334544 46 H 6.818138 7.461523 7.629847 8.096926 8.406349 47 H 5.385597 6.883143 7.308570 7.845289 8.566974 48 H 6.848367 7.953015 8.153975 8.846270 9.197946 49 H 4.189029 4.900287 6.016834 4.751242 6.850572 50 H 3.765092 4.569406 4.787349 5.585141 5.918015 6 7 8 9 10 6 C 0.000000 7 C 1.388270 0.000000 8 O 4.371932 5.222768 0.000000 9 Si 4.936458 5.716844 1.642729 0.000000 10 H 4.740804 5.033999 2.152623 2.763479 0.000000 11 C 4.663671 5.464989 2.485962 4.128352 3.254363 12 C 5.286092 5.457636 3.498447 4.761818 2.310365 13 C 3.987891 4.633187 2.876649 1.864961 3.510407 14 C 4.039814 4.863701 3.752030 2.835381 4.790673 15 C 3.805579 4.020522 3.586412 2.853260 3.393113 16 C 3.932988 4.558296 4.927294 4.138027 5.712239 17 C 3.687144 3.638425 4.797726 4.147152 4.595524 18 C 3.751515 3.941509 5.359642 4.657501 5.629273 19 H 4.641434 5.646881 3.851403 2.951076 5.286357 20 H 4.268168 4.294963 3.554750 2.981320 2.731460 21 H 4.478181 5.175311 5.737035 4.979901 6.712255 22 H 4.080524 3.645417 5.535923 4.993845 4.953812 23 H 4.187596 4.172218 6.389507 5.739549 6.585270 24 H 6.224719 6.442041 3.703057 4.834646 2.456752 25 H 5.294772 5.188943 4.131436 5.180180 2.490883 26 C 5.726776 6.313559 3.819726 5.432107 3.980592 27 C 5.567422 5.816594 4.288084 5.784052 3.673770 28 H 2.146705 1.082563 6.250197 6.642630 6.075468 29 H 3.853907 3.379402 4.332032 5.049232 2.852581 30 H 2.142701 3.384970 2.669716 3.547328 3.860429 31 H 6.057005 6.688088 4.645689 6.284270 5.004126 32 H 6.647124 7.248063 4.068052 5.585547 4.196625 33 H 4.957899 5.108973 4.635719 6.122487 4.083012 34 H 3.955646 4.866461 2.908238 4.476103 3.859118 35 H 5.270915 6.219330 2.345552 3.878365 3.646915 36 H 3.383396 2.146372 6.004182 6.488702 4.994875 37 H 1.082487 2.147382 4.947667 5.407859 5.636712 38 C 6.341792 6.840197 2.901952 1.874731 2.786980 39 C 6.984598 7.334949 4.147437 2.856393 3.788685 40 C 7.125497 7.594286 3.272353 2.858943 2.845575 41 C 8.208855 8.439059 5.296689 4.159687 4.604621 42 H 6.710630 7.052282 4.450462 2.975066 4.285657 43 C 8.327357 8.664019 4.639636 4.160216 3.861656 44 H 6.971005 7.528842 2.858207 2.977160 2.678388 45 C 8.813872 9.047952 5.498252 4.678890 4.635494 46 H 8.830614 8.978229 6.243380 5.001794 5.520256 47 H 9.027988 9.354287 5.230484 5.003364 4.390956 48 H 9.815493 9.979897 6.546378 5.761591 5.566254 49 H 5.767664 6.745951 2.504249 1.478946 4.129461 50 H 6.581332 6.726769 5.264869 6.724750 4.479428 11 12 13 14 15 11 C 0.000000 12 C 2.643229 0.000000 13 C 5.093060 5.540729 0.000000 14 C 5.792222 6.653764 1.395399 0.000000 15 C 5.531079 5.379576 1.398340 2.397393 0.000000 16 C 6.748803 7.474929 2.424656 1.389256 2.774111 17 C 6.520517 6.358953 2.423594 2.772449 1.386155 18 C 7.070308 7.342657 2.799050 2.401812 2.402785 19 H 5.856252 7.075435 2.150814 1.084989 3.385212 20 H 5.380737 4.751920 2.154932 3.386121 1.086115 21 H 7.454953 8.401356 3.403535 2.147832 3.857084 22 H 7.079326 6.560474 3.402660 3.855308 2.144253 23 H 7.966104 8.189003 3.882075 3.384491 3.384092 24 H 3.095279 1.098044 5.888393 7.078121 5.809709 25 H 3.601320 1.090683 5.684649 6.854110 5.251126 26 C 1.520908 2.420424 6.453489 7.250404 6.726486 27 C 2.465612 1.511703 6.561414 7.504220 6.510126 28 H 6.500468 6.495172 5.386244 5.440674 4.716438 29 H 4.403475 2.833675 4.816637 5.850733 4.023199 30 H 3.035861 4.502662 3.347064 3.501161 3.831968 31 H 2.175676 3.390289 7.228839 7.892708 7.543950 32 H 2.146758 2.747040 6.854417 7.720515 7.197793 33 H 2.801409 2.145666 6.616550 7.454745 6.469733 34 H 1.100118 3.328493 5.106912 5.596464 5.543677 35 H 1.092191 3.454310 5.107001 5.717888 5.788219 36 H 6.154340 5.155821 5.569583 6.199680 4.549715 37 H 5.272041 6.237602 4.362686 4.057026 4.380485 38 C 5.116196 4.927247 3.076476 4.265493 3.497863 39 C 6.425645 6.013071 3.387881 4.491107 3.552639 40 C 4.984404 4.534067 4.328319 5.536701 4.668392 41 C 7.401015 6.649518 4.745228 5.852038 4.729196 42 H 6.842119 6.586955 2.926822 3.851188 3.069950 43 C 6.185120 5.343057 5.457253 6.689276 5.616972 44 H 4.166677 3.933675 4.642362 5.795504 5.084732 45 C 7.298613 6.357212 5.629083 6.823287 5.643062 46 H 8.403334 7.590235 5.303398 6.306439 5.168640 47 H 6.418517 5.451051 6.409765 7.648294 6.565162 48 H 8.241817 7.129862 6.668833 7.856064 6.604381 49 H 4.746800 5.914172 2.712718 3.056620 3.996677 50 H 3.428906 2.186414 7.568594 8.558446 7.462669 16 17 18 19 20 16 C 0.000000 17 C 2.404848 0.000000 18 C 1.386853 1.389974 0.000000 19 H 2.139443 3.857382 3.380103 0.000000 20 H 3.860146 2.137829 3.382496 4.289795 0.000000 21 H 1.082977 3.386998 2.145048 2.461906 4.943122 22 H 3.386319 1.082880 2.147634 4.940233 2.458573 23 H 2.144828 2.146682 1.083033 4.273826 4.274387 24 H 8.019884 6.918160 7.947309 7.435774 5.098965 25 H 7.534186 6.103018 7.201144 7.421118 4.506620 26 C 8.170192 7.702697 8.371607 7.361933 6.405480 27 C 8.285488 7.389436 8.230599 7.826972 6.022414 28 H 4.873686 4.043947 4.134626 6.238217 5.071083 29 H 6.188424 4.489879 5.587872 6.631635 3.414124 30 H 4.094230 4.376783 4.492400 3.707804 4.248660 31 H 8.753953 8.434943 9.000122 7.943251 7.306485 32 H 8.754005 8.290456 9.008154 7.767736 6.806017 33 H 8.079040 7.172415 7.946785 7.838579 6.068973 34 H 6.403642 6.352548 6.743971 5.657913 5.559006 35 H 6.811687 6.866394 7.320450 5.594657 5.718416 36 H 5.982671 4.239858 5.052300 7.115275 4.342410 37 H 3.771387 4.114982 3.798623 4.517407 5.025161 38 C 5.432501 4.848855 5.671383 4.517631 3.123346 39 C 5.467465 4.723463 5.564737 4.860893 3.185350 40 C 6.734129 6.035469 6.944330 5.720387 4.107381 41 C 6.758540 5.809717 6.740727 6.226269 4.188321 42 H 4.682373 4.061899 4.771237 4.295514 2.967675 43 C 7.820463 6.920432 7.919950 6.919007 4.926771 44 H 7.041623 6.464053 7.325650 5.891272 4.567334 45 C 7.831721 6.823472 7.831898 7.135396 4.961404 46 H 7.065047 6.068032 6.960801 6.727011 4.683756 47 H 8.804685 7.876634 8.904166 7.841581 5.826742 48 H 8.822196 7.723979 8.763936 8.179533 5.878221 49 H 4.443188 5.134795 5.314824 2.632662 4.335411 50 H 9.344152 8.344149 9.243637 8.886103 6.890517 21 22 23 24 25 21 H 0.000000 22 H 4.281662 0.000000 23 H 2.471685 2.473068 0.000000 24 H 8.968771 7.147960 8.851495 0.000000 25 H 8.506134 6.127899 7.973699 1.751357 0.000000 26 C 8.907598 8.127251 9.232524 2.750934 3.418655 27 C 9.116195 7.616771 9.024741 2.155582 2.210558 28 H 5.343233 3.911487 4.080390 7.490130 6.167391 29 H 7.150242 4.333679 6.204510 3.672817 2.113889 30 H 4.665492 5.096123 5.275461 5.247295 4.929789 31 H 9.409212 8.869628 9.811693 3.785203 4.298406 32 H 9.514005 8.739414 9.925816 2.627935 3.795683 33 H 8.866693 7.341946 8.648233 3.056837 2.499602 34 H 7.015314 6.926470 7.559633 3.999595 4.125056 35 H 7.457888 7.542945 8.270578 3.637830 4.459491 36 H 6.774281 3.755551 5.250039 6.086734 4.485826 37 H 4.060357 4.608578 4.101143 7.154881 6.326150 38 C 6.357609 5.455560 6.719949 4.663702 5.186653 39 C 6.386917 5.229002 6.536633 5.769064 6.081551 40 C 7.661991 6.545721 7.989941 3.980756 4.886514 41 C 7.676586 6.145331 7.650637 6.237351 6.631677 42 H 5.564288 4.620970 5.699380 6.494436 6.604649 43 C 8.767859 7.300421 8.926558 4.625978 5.550722 44 H 7.938187 7.009624 8.383774 3.312756 4.492156 45 C 8.774973 7.124307 8.776864 5.741394 6.394698 46 H 7.944734 6.315800 7.781540 7.216420 7.482034 47 H 9.752776 8.221502 9.913199 4.571725 5.704386 48 H 9.763931 7.940955 9.671773 6.440925 7.105062 49 H 5.037592 6.097786 6.366997 5.917222 6.476808 50 H 10.191251 8.501686 10.024192 2.482445 2.664828 26 27 28 29 30 26 C 0.000000 27 C 1.532173 0.000000 28 H 7.325750 6.803939 0.000000 29 H 4.752358 3.714297 4.271786 0.000000 30 H 4.400289 4.752193 4.278788 4.283185 0.000000 31 H 1.089274 2.183937 7.635051 5.492550 4.782279 32 H 1.090238 2.148128 8.285826 5.411537 5.174890 33 H 2.161119 1.096197 6.028786 3.413624 4.477931 34 H 2.178304 2.964192 5.838896 4.489246 2.393276 35 H 2.188979 3.395347 7.245249 5.296731 3.350924 36 H 6.648791 5.690715 2.475804 2.450481 4.936902 37 H 6.410660 6.423836 2.476431 4.936196 2.461251 38 C 6.098103 6.218476 7.771295 5.356048 5.193555 39 C 7.408710 7.391461 8.161444 5.969074 6.138015 40 C 5.675940 5.802471 8.590222 5.591687 5.840009 41 C 8.207954 8.087328 9.256059 6.706886 7.419460 42 H 7.953107 7.934132 7.784174 6.155858 6.051429 43 C 6.678522 6.659503 9.635332 6.370303 7.172117 44 H 4.759617 5.042387 8.571679 5.487526 5.496943 45 C 7.888878 7.763098 9.940191 6.889279 7.870805 46 H 9.233564 9.052840 9.716243 7.380378 8.206845 47 H 6.686347 6.667693 10.354495 6.830633 7.806678 48 H 8.723390 8.531800 10.854826 7.674552 8.924875 49 H 6.110102 6.757057 7.615954 6.445590 4.127946 50 H 2.184269 1.091731 7.675714 4.401608 5.840791 31 32 33 34 35 31 H 0.000000 32 H 1.753861 0.000000 33 H 2.461689 3.047332 0.000000 34 H 2.407514 3.036439 2.891272 0.000000 35 H 2.720239 2.378825 3.857520 1.765347 0.000000 36 H 7.153616 7.493946 5.019862 5.842184 7.055791 37 H 6.632910 7.334018 5.802856 4.447792 5.750130 38 C 7.098231 6.013845 6.750296 5.738889 4.916687 39 C 8.420317 7.354127 7.862016 6.979624 6.279438 40 C 6.714257 5.370413 6.523273 5.818808 4.753566 41 C 9.261810 8.031604 8.646696 8.063223 7.267853 42 H 8.921604 8.016072 8.283067 7.248096 6.720549 43 C 7.736362 6.258293 7.444225 7.077023 5.992832 44 H 5.775565 4.365437 5.843217 5.091440 3.873465 45 C 8.959038 7.553368 8.460067 8.106445 7.146760 46 H 10.287498 9.088769 9.565013 9.018044 8.293587 47 H 7.723276 6.120885 7.552533 7.398653 6.218334 48 H 9.797527 8.325380 9.262771 9.086606 8.103337 49 H 6.842447 6.171003 7.129212 5.031202 4.185159 50 H 2.598969 2.443763 1.763562 3.966249 4.249332 36 37 38 39 40 36 H 0.000000 37 H 4.281458 0.000000 38 C 7.089289 6.971866 0.000000 39 C 7.448734 7.587681 1.396559 0.000000 40 C 7.648135 7.837314 1.397786 2.394295 0.000000 41 C 8.283736 8.873458 2.426514 1.389290 2.770292 42 H 7.305142 7.218898 2.151877 1.085027 3.382977 43 C 8.462038 9.086445 2.426744 2.771649 1.387146 44 H 7.667611 7.681268 2.152347 3.382616 1.085529 45 C 8.757266 9.552829 2.804715 2.404129 2.403227 46 H 8.756773 9.465729 3.403932 2.145956 3.853105 47 H 9.057747 9.820890 3.404755 3.854497 2.144972 48 H 9.543532 10.579194 3.887466 3.386586 3.385024 49 H 7.781456 6.009220 2.765212 3.597640 3.607869 50 H 6.376184 7.450167 6.973382 8.123864 6.393490 41 42 43 44 45 41 C 0.000000 42 H 2.138765 0.000000 43 C 2.402015 3.856572 0.000000 44 H 3.855749 4.287480 2.137399 0.000000 45 C 1.387200 3.381402 1.389145 3.381630 0.000000 46 H 1.082822 2.457992 3.384656 4.938567 2.145271 47 H 3.384200 4.939422 1.082853 2.457748 2.146770 48 H 2.145917 4.274610 2.146802 4.274093 1.082752 49 H 4.837832 3.623835 4.844612 3.638073 5.356035 50 H 8.687716 8.743218 7.088891 5.611099 8.222145 46 47 48 49 50 46 H 0.000000 47 H 4.280498 0.000000 48 H 2.473434 2.473628 0.000000 49 H 5.622655 5.633266 6.405055 0.000000 50 H 9.651431 6.944609 8.894654 7.694572 0.000000 Symmetry turned off by external request. Stoichiometry C22H25OPSi Framework group C1[X(C22H25OPSi)] Deg. of freedom 144 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2285280 0.1958488 0.1288274 Leave Link 202 at Sun May 1 21:33:36 2016, MaxMem= 1073741824 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. 937 basis functions, 1511 primitive gaussians, 1062 cartesian basis functions 97 alpha electrons 97 beta electrons nuclear repulsion energy 2552.7965572734 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= 50 NActive= 50 NUniq= 50 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= -0.0044323426 Hartrees. Nuclear repulsion after empirical dispersion term = 2552.7921249307 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= 50. 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 : 1,4-Dioxane, Eps= 2.079130 Eps(inf)= 1.922800 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 50 GePol: Total number of spheres = 50 GePol: Number of exposed spheres = 49 ( 98.00%) GePol: Number of points = 3803 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 = 253 GePol: Fraction of low-weight points (<1% of avg) = 6.65% GePol: Cavity surface area = 409.101 Ang**2 GePol: Cavity volume = 526.184 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0094126804 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2552.7827122504 Hartrees. Leave Link 301 at Sun May 1 21:33:36 2016, MaxMem= 1073741824 cpu: 0.4 (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= 72010 NPrTT= 221433 LenC2= 62615 LenP2D= 133662. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 937 RedAO= T EigKep= 5.87D-06 NBF= 937 NBsUse= 937 1.00D-06 EigRej= -1.00D+00 NBFU= 937 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= 1041 1041 1041 1041 1041 MxSgAt= 50 MxSgA2= 50. Leave Link 302 at Sun May 1 21:33:41 2016, MaxMem= 1073741824 cpu: 18.9 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun May 1 21:33:41 2016, MaxMem= 1073741824 cpu: 1.2 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "red1_m1IRC2r_H25C22OSiP_m062xdef2tzvp_373diosmd.chk" B after Tr= -0.000065 0.000010 -0.000137 Rot= 1.000000 0.000005 -0.000055 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= -1558.86349257743 Leave Link 401 at Sun May 1 21:34:06 2016, MaxMem= 1073741824 cpu: 99.8 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 3402318 IEndB= 3402318 NGot= 1073741824 MDV= 1071472637 LenX= 1071472637 LenY= 1070343731 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= 43388427. Iteration 1 A*A^-1 deviation from unit magnitude is 1.30D-14 for 3429. Iteration 1 A*A^-1 deviation from orthogonality is 6.56D-15 for 3429 3114. Iteration 1 A^-1*A deviation from unit magnitude is 1.27D-14 for 3429. Iteration 1 A^-1*A deviation from orthogonality is 8.55D-14 for 2903 2899. E= -1559.44644144049 DIIS: error= 5.41D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1559.44644144049 IErMin= 1 ErrMin= 5.41D-04 ErrMax= 5.41D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.14D-04 BMatP= 5.14D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.41D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.680 Goal= None Shift= 0.000 RMSDP=4.80D-05 MaxDP=3.80D-03 OVMax= 6.83D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 4.80D-05 CP: 1.00D+00 E= -1559.44711960631 Delta-E= -0.000678165826 Rises=F Damp=F DIIS: error= 1.76D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1559.44711960631 IErMin= 2 ErrMin= 1.76D-04 ErrMax= 1.76D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.08D-05 BMatP= 5.14D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.76D-03 Coeff-Com: -0.199D-01 0.102D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.198D-01 0.102D+01 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=1.20D-05 MaxDP=1.14D-03 DE=-6.78D-04 OVMax= 2.09D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 1.13D-05 CP: 1.00D+00 1.08D+00 E= -1559.44714807501 Delta-E= -0.000028468700 Rises=F Damp=F DIIS: error= 1.12D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1559.44714807501 IErMin= 3 ErrMin= 1.12D-04 ErrMax= 1.12D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.96D-05 BMatP= 3.08D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.12D-03 Coeff-Com: -0.615D-01 0.470D+00 0.591D+00 Coeff-En: 0.000D+00 0.828D-02 0.992D+00 Coeff: -0.614D-01 0.470D+00 0.592D+00 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=5.45D-06 MaxDP=5.52D-04 DE=-2.85D-05 OVMax= 1.23D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 4.60D-06 CP: 1.00D+00 1.11D+00 7.74D-01 E= -1559.44716765667 Delta-E= -0.000019581662 Rises=F Damp=F DIIS: error= 1.75D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1559.44716765667 IErMin= 4 ErrMin= 1.75D-05 ErrMax= 1.75D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.56D-07 BMatP= 1.96D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.117D-01 0.213D-01 0.135D+00 0.855D+00 Coeff: -0.117D-01 0.213D-01 0.135D+00 0.855D+00 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=1.83D-06 MaxDP=1.06D-04 DE=-1.96D-05 OVMax= 3.31D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 1.51D-06 CP: 1.00D+00 1.12D+00 8.58D-01 1.02D+00 E= -1559.44716826331 Delta-E= -0.000000606640 Rises=F Damp=F DIIS: error= 1.19D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1559.44716826331 IErMin= 5 ErrMin= 1.19D-05 ErrMax= 1.19D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.85D-07 BMatP= 5.56D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.360D-03-0.341D-01 0.165D-01 0.438D+00 0.580D+00 Coeff: -0.360D-03-0.341D-01 0.165D-01 0.438D+00 0.580D+00 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=7.56D-07 MaxDP=4.52D-05 DE=-6.07D-07 OVMax= 1.27D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 5.28D-07 CP: 1.00D+00 1.12D+00 8.70D-01 1.13D+00 8.79D-01 E= -1559.44716846252 Delta-E= -0.000000199207 Rises=F Damp=F DIIS: error= 3.09D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1559.44716846252 IErMin= 6 ErrMin= 3.09D-06 ErrMax= 3.09D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-08 BMatP= 1.85D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.140D-02-0.184D-01-0.901D-02 0.759D-01 0.247D+00 0.703D+00 Coeff: 0.140D-02-0.184D-01-0.901D-02 0.759D-01 0.247D+00 0.703D+00 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=2.89D-07 MaxDP=1.65D-05 DE=-1.99D-07 OVMax= 6.71D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 2.05D-07 CP: 1.00D+00 1.12D+00 8.80D-01 1.15D+00 9.64D-01 CP: 9.39D-01 E= -1559.44716848172 Delta-E= -0.000000019201 Rises=F Damp=F DIIS: error= 9.02D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1559.44716848172 IErMin= 7 ErrMin= 9.02D-07 ErrMax= 9.02D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-09 BMatP= 1.48D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.567D-03-0.360D-02-0.456D-02-0.183D-01 0.338D-01 0.281D+00 Coeff-Com: 0.711D+00 Coeff: 0.567D-03-0.360D-02-0.456D-02-0.183D-01 0.338D-01 0.281D+00 Coeff: 0.711D+00 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=1.16D-07 MaxDP=8.67D-06 DE=-1.92D-08 OVMax= 2.42D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 6.45D-08 CP: 1.00D+00 1.12D+00 8.83D-01 1.16D+00 9.93D-01 CP: 1.06D+00 1.04D+00 E= -1559.44716848411 Delta-E= -0.000000002387 Rises=F Damp=F DIIS: error= 3.79D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1559.44716848411 IErMin= 8 ErrMin= 3.79D-07 ErrMax= 3.79D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.30D-10 BMatP= 1.66D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.358D-04 0.204D-02 0.140D-03-0.223D-01-0.326D-01-0.124D-01 Coeff-Com: 0.278D+00 0.787D+00 Coeff: -0.358D-04 0.204D-02 0.140D-03-0.223D-01-0.326D-01-0.124D-01 Coeff: 0.278D+00 0.787D+00 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=5.49D-08 MaxDP=4.18D-06 DE=-2.39D-09 OVMax= 1.44D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 2.76D-08 CP: 1.00D+00 1.12D+00 8.85D-01 1.16D+00 1.01D+00 CP: 1.10D+00 1.16D+00 1.16D+00 E= -1559.44716848438 Delta-E= -0.000000000268 Rises=F Damp=F DIIS: error= 2.15D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1559.44716848438 IErMin= 9 ErrMin= 2.15D-07 ErrMax= 2.15D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.05D-11 BMatP= 2.30D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.745D-04 0.136D-02 0.600D-03-0.886D-02-0.191D-01-0.341D-01 Coeff-Com: 0.599D-01 0.381D+00 0.619D+00 Coeff: -0.745D-04 0.136D-02 0.600D-03-0.886D-02-0.191D-01-0.341D-01 Coeff: 0.599D-01 0.381D+00 0.619D+00 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=1.45D-08 MaxDP=9.05D-07 DE=-2.68D-10 OVMax= 3.56D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 8.75D-09 CP: 1.00D+00 1.12D+00 8.85D-01 1.16D+00 1.01D+00 CP: 1.11D+00 1.18D+00 1.26D+00 1.02D+00 E= -1559.44716848453 Delta-E= -0.000000000150 Rises=F Damp=F DIIS: error= 5.06D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1559.44716848453 IErMin=10 ErrMin= 5.06D-08 ErrMax= 5.06D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.98D-12 BMatP= 4.05D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.287D-04 0.275D-03 0.274D-03-0.239D-03-0.310D-02-0.134D-01 Coeff-Com: -0.216D-01 0.314D-01 0.248D+00 0.759D+00 Coeff: -0.287D-04 0.275D-03 0.274D-03-0.239D-03-0.310D-02-0.134D-01 Coeff: -0.216D-01 0.314D-01 0.248D+00 0.759D+00 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=6.36D-09 MaxDP=3.66D-07 DE=-1.50D-10 OVMax= 1.29D-06 Error on total polarization charges = 0.01176 SCF Done: E(RM062X) = -1559.44716848 A.U. after 10 cycles NFock= 10 Conv=0.64D-08 -V/T= 2.0037 KE= 1.553628904067D+03 PE=-8.763803611427D+03 EE= 3.097944826625D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.91 (included in total energy above) Leave Link 502 at Sun May 1 23:03:22 2016, MaxMem= 1073741824 cpu: 21397.3 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sun May 1 23:03:22 2016, MaxMem= 1073741824 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: 1 937 NBasis= 937 NAE= 97 NBE= 97 NFC= 0 NFV= 0 NROrb= 937 NOA= 97 NOB= 97 NVA= 840 NVB= 840 **** Warning!!: The largest alpha MO coefficient is 0.42425449D+02 Leave Link 801 at Sun May 1 23:03:22 2016, MaxMem= 1073741824 cpu: 0.2 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Sun May 1 23:03:22 2016, MaxMem= 1073741824 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 Sun May 1 23:03:22 2016, MaxMem= 1073741824 cpu: 1.3 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Sun May 1 23:03:22 2016, MaxMem= 1073741824 cpu: 0.2 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Sun May 1 23:03:22 2016, MaxMem= 1073741824 cpu: 0.1 (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= 72010 NPrTT= 221433 LenC2= 62615 LenP2D= 133662. 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 = 267 Leave Link 701 at Sun May 1 23:04:21 2016, MaxMem= 1073741824 cpu: 235.3 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun May 1 23:04:21 2016, MaxMem= 1073741824 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 Sun May 1 23:24:51 2016, MaxMem= 1073741824 cpu: 4913.2 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 5.06689432D-01-4.45460741D-03 6.51943259D-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 -0.001060003 0.001405206 0.000292917 2 6 -0.000527246 0.000171909 0.000090289 3 6 -0.000231237 0.000300974 -0.000074633 4 6 -0.000677848 0.000073965 -0.000037808 5 6 -0.000214487 0.000271769 -0.000164963 6 6 -0.000552469 0.000218880 -0.000179966 7 6 -0.000340310 0.000252338 -0.000242925 8 8 0.000674493 -0.000823234 0.000023126 9 14 0.000590662 -0.000473842 -0.000337782 10 1 0.000155281 0.000017986 -0.000056734 11 6 -0.001144755 -0.002153113 -0.005011048 12 6 0.000990506 0.000444926 0.000685011 13 6 -0.000039936 -0.000382814 -0.000003799 14 6 0.000027979 -0.000430186 0.000088023 15 6 -0.000022279 -0.000213276 -0.000005753 16 6 0.000106790 -0.000290392 0.000189266 17 6 0.000049557 -0.000078060 0.000102552 18 6 0.000120800 -0.000121955 0.000186832 19 1 -0.000005009 0.000051798 -0.000005538 20 1 0.000006285 -0.000005290 0.000002278 21 1 -0.000014878 0.000031809 -0.000027741 22 1 -0.000006867 0.000001443 -0.000015755 23 1 -0.000013271 0.000008499 -0.000027319 24 1 0.000216546 -0.000191432 -0.000037418 25 1 -0.000092449 0.000000606 -0.000044256 26 6 0.002196213 -0.000810442 0.001158971 27 6 0.002691503 -0.000589193 0.000665168 28 1 0.000016103 -0.000004387 0.000014649 29 1 -0.000007788 -0.000046669 -0.000009283 30 1 0.000061060 0.000014196 0.000000192 31 1 0.000675295 0.000546738 -0.000258171 32 1 -0.001845963 0.001047707 -0.000127854 33 1 -0.000792862 0.000326137 0.000028059 34 1 -0.004338818 0.001816392 0.000992341 35 1 0.002775848 0.000134153 0.003140645 36 1 0.000013108 -0.000020422 -0.000000742 37 1 0.000047877 -0.000013742 0.000011273 38 6 0.000161320 -0.000077214 -0.000091237 39 6 0.000147619 -0.000009718 -0.000002491 40 6 0.000103215 -0.000083189 -0.000220224 41 6 0.000118953 0.000022980 -0.000044049 42 1 -0.000013245 0.000012873 -0.000003960 43 6 0.000089880 -0.000032219 -0.000239044 44 1 -0.000020880 0.000005655 0.000023604 45 6 0.000098718 0.000025647 -0.000149742 46 1 -0.000007363 0.000006307 0.000002157 47 1 -0.000009640 0.000005652 0.000036886 48 1 -0.000003849 0.000000111 0.000022541 49 1 -0.000001717 0.000059444 0.000001839 50 1 -0.000150445 -0.000425310 -0.000338383 ------------------------------------------------------------------- Cartesian Forces: Max 0.005011048 RMS 0.000826060 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Sun May 1 23:24:51 2016, MaxMem= 1073741824 cpu: 0.2 (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 0.312947 1.749216 -0.110282 2 6 1.784421 0.795441 0.403935 3 6 2.125204 0.650248 1.745727 4 6 2.533474 0.117929 -0.555699 5 6 3.200862 -0.143705 2.120645 6 6 3.607175 -0.677861 -0.183357 7 6 3.945032 -0.808200 1.156851 8 8 -0.336265 0.787417 -1.373329 9 14 -1.188815 -0.616583 -1.350976 10 1 -0.677814 1.136624 0.723141 11 6 0.934870 2.921697 -1.468582 12 6 0.262034 3.218440 1.070295 13 6 -0.112259 -2.007755 -0.731502 14 6 0.529401 -2.853868 -1.636766 15 6 0.189490 -2.142370 0.627240 16 6 1.447934 -3.802403 -1.204781 17 6 1.107727 -3.084025 1.064907 18 6 1.739250 -3.914514 0.146488 19 1 0.313849 -2.770522 -2.696857 20 1 -0.290469 -1.492754 1.353384 21 1 1.936148 -4.451854 -1.920811 22 1 1.338190 -3.167521 2.119679 23 1 2.458917 -4.648779 0.486918 24 1 -0.776464 3.572500 1.027123 25 1 0.431891 2.892947 2.097325 26 6 0.974101 4.349975 -0.947387 27 6 1.203993 4.287933 0.566170 28 1 4.779368 -1.433197 1.448750 29 1 1.542791 1.143356 2.513695 30 1 2.256146 0.191654 -1.601043 31 1 1.738606 4.943361 -1.447331 32 1 0.015707 4.833389 -1.138209 33 1 2.240240 3.992149 0.767047 34 1 1.941404 2.560786 -1.727217 35 1 0.312881 2.813978 -2.359878 36 1 3.452062 -0.246032 3.168781 37 1 4.171111 -1.206611 -0.941102 38 6 -2.729544 -0.450589 -0.295886 39 6 -3.302495 -1.565650 0.319536 40 6 -3.366705 0.783539 -0.138538 41 6 -4.468761 -1.454424 1.066249 42 1 -2.828067 -2.536664 0.222923 43 6 -4.530602 0.902411 0.606705 44 1 -2.943499 1.669056 -0.602359 45 6 -5.083577 -0.219396 1.211266 46 1 -4.894871 -2.331316 1.537410 47 1 -5.007366 1.868359 0.717208 48 1 -5.991291 -0.129136 1.794585 49 1 -1.550544 -0.912655 -2.754107 50 1 1.044339 5.259837 1.037115 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.34493 NET REACTION COORDINATE UP TO THIS POINT = 4.37554 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. Point Number 13 in REVERSE 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 Sun May 1 23:24:52 2016, MaxMem= 1073741824 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 0.307819 1.754634 -0.108930 2 6 0 1.778030 0.797916 0.403840 3 6 0 2.121667 0.653771 1.745166 4 6 0 2.525769 0.119543 -0.556330 5 6 0 3.197559 -0.140509 2.118887 6 6 0 3.600808 -0.675050 -0.185324 7 6 0 3.940648 -0.805033 1.154382 8 8 0 -0.329954 0.779286 -1.373380 9 14 0 -1.186178 -0.619964 -1.352752 10 1 0 -0.694373 1.154590 0.716440 11 6 0 0.909244 2.925709 -1.473545 12 6 0 0.277132 3.220782 1.077938 13 6 0 -0.112752 -2.012827 -0.731675 14 6 0 0.530055 -2.858939 -1.635928 15 6 0 0.189213 -2.145322 0.627186 16 6 0 1.449610 -3.805951 -1.202870 17 6 0 1.108471 -3.085422 1.066037 18 6 0 1.740880 -3.916313 0.148554 19 1 0 0.314910 -2.776127 -2.696141 20 1 0 -0.291288 -1.495248 1.352625 21 1 0 1.938853 -4.455180 -1.918382 22 1 0 1.339150 -3.167295 2.120891 23 1 0 2.461417 -4.649363 0.489704 24 1 0 -0.758314 3.582356 1.034731 25 1 0 0.444350 2.896268 2.105525 26 6 0 0.981977 4.353236 -0.942087 27 6 0 1.223261 4.283815 0.570368 28 1 0 4.775760 -1.429434 1.445349 29 1 0 1.541067 1.147379 2.513945 30 1 0 2.246945 0.192157 -1.601219 31 1 0 1.756077 4.934839 -1.445709 32 1 0 0.026821 4.865200 -1.116937 33 1 0 2.254817 3.990991 0.770401 34 1 0 1.901102 2.560445 -1.742864 35 1 0 0.282867 2.824704 -2.351629 36 1 0 3.450032 -0.242596 3.166727 37 1 0 4.164487 -1.203231 -0.943667 38 6 0 -2.727359 -0.451525 -0.297413 39 6 0 -3.300560 -1.565908 0.319041 40 6 0 -3.365197 0.782541 -0.141391 41 6 0 -4.467148 -1.454283 1.065252 42 1 0 -2.826145 -2.537021 0.223440 43 6 0 -4.529211 0.901996 0.603654 44 1 0 -2.942528 1.667874 -0.606036 45 6 0 -5.082184 -0.219282 1.209192 46 1 0 -4.893276 -2.330870 1.536996 47 1 0 -5.006089 1.867959 0.713566 48 1 0 -5.989855 -0.128672 1.792564 49 1 0 -1.549821 -0.916207 -2.755485 50 1 0 1.063802 5.252771 1.036813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.827502 0.000000 3 C 2.817733 1.392128 0.000000 4 C 2.791593 1.393280 2.396995 0.000000 5 C 4.111610 2.416008 1.388558 2.770508 0.000000 6 C 4.093041 2.416457 2.771357 1.387348 2.399527 7 C 4.620098 2.794580 2.405375 2.404841 1.387098 8 O 1.719562 2.757255 3.968820 3.042693 5.048297 9 Si 3.068849 3.725926 4.707582 3.867778 5.612424 10 H 1.430272 2.517481 3.039601 3.613942 4.334890 11 C 1.896128 2.967636 4.122108 3.365858 5.248204 12 C 1.886581 2.928717 3.230642 4.164719 4.572828 13 C 3.841674 3.572776 4.270611 3.396990 4.752834 14 C 4.864789 4.369289 5.128758 3.744297 5.348278 15 C 3.970591 3.352144 3.580388 3.462631 3.910830 16 C 5.781047 4.887225 5.388108 4.121364 5.246414 17 C 5.044575 3.995889 3.933109 3.861685 3.761023 18 C 5.854879 4.721283 4.855908 4.171456 4.501202 19 H 5.217423 4.952210 5.895234 4.225114 6.200052 20 H 3.613420 3.231234 3.254953 3.766626 3.820279 21 H 6.670546 5.745746 6.289387 4.809131 6.041545 22 H 5.501013 4.343245 3.918424 4.402145 3.551777 23 H 6.782885 5.490650 5.460298 4.882704 4.850351 24 H 2.405237 3.818922 4.168407 5.030680 5.539319 25 H 2.495152 3.012892 2.823481 4.373555 4.099068 26 C 2.810938 3.884008 4.712352 4.522859 5.871296 27 C 2.774209 3.533694 3.919758 4.506344 5.086296 28 H 5.702331 3.877140 3.387307 3.386519 2.146089 29 H 2.961272 2.151933 1.082480 3.384179 2.135110 30 H 2.903183 2.146412 3.380396 1.083885 3.854026 31 H 3.741408 4.531605 5.351905 4.956863 6.367368 32 H 3.281868 4.682125 5.506010 5.392613 6.751389 33 H 3.092785 3.249219 3.479215 4.101431 4.447075 34 H 2.420252 2.780287 3.981258 2.784973 4.887645 35 H 2.485029 3.733094 4.987771 3.946087 6.105197 36 H 4.959069 3.392904 2.142163 3.853123 1.082651 37 H 4.931495 3.393455 3.853751 2.141298 3.382833 38 C 3.756989 4.727725 5.376510 5.290417 6.406239 39 C 4.922353 5.602404 6.030037 6.128060 6.891789 40 C 3.799614 5.172069 5.803564 5.942661 7.002189 41 C 5.871640 6.671740 6.951162 7.348969 7.847541 42 H 5.324519 5.687950 6.080925 6.025641 6.754332 43 C 4.963026 6.311263 6.752691 7.192394 7.942653 44 H 3.289285 4.905134 5.674736 5.683491 6.956733 45 C 5.889475 6.981820 7.276328 7.817468 8.329940 46 H 6.815556 7.455177 7.626325 8.088805 8.402255 47 H 5.378378 6.874968 7.303653 7.835717 8.562051 48 H 6.842749 7.945259 8.149309 8.837123 9.193215 49 H 4.193861 4.898382 6.016686 4.745470 6.848272 50 H 3.757818 4.555931 4.771964 5.570052 5.900108 6 7 8 9 10 6 C 0.000000 7 C 1.388236 0.000000 8 O 4.356313 5.209385 0.000000 9 Si 4.927591 5.710019 1.640562 0.000000 10 H 4.754928 5.051270 2.154299 2.769922 0.000000 11 C 4.676484 5.478490 2.480479 4.120337 3.241062 12 C 5.274483 5.443747 3.512609 4.775024 2.311634 13 C 3.984805 4.630985 2.873126 1.864953 3.530984 14 C 4.037716 4.861739 3.747696 2.835252 4.810537 15 C 3.802743 4.018404 3.581219 2.852819 3.417325 16 C 3.932632 4.557128 4.921414 4.137676 5.734752 17 C 3.686128 3.637197 4.791220 4.146618 4.620623 18 C 3.751879 3.940905 5.352876 4.656985 5.653938 19 H 4.638518 5.644264 3.847922 2.950763 5.302348 20 H 4.264554 4.292433 3.550507 2.980942 2.754786 21 H 4.478277 5.174228 5.730981 4.979422 6.733920 22 H 4.079830 3.644477 5.529136 4.993233 4.978593 23 H 4.189157 4.172385 6.382246 5.738959 6.610317 24 H 6.214176 6.429910 3.720174 4.852074 2.449376 25 H 5.288245 5.179614 4.145352 5.194438 2.501938 26 C 5.719670 6.305288 3.831488 5.440795 3.973940 27 C 5.551049 5.798417 4.297948 5.792308 3.672969 28 H 2.146788 1.082566 6.236344 6.635459 6.093508 29 H 3.853548 3.379099 4.329839 5.051011 2.868495 30 H 2.142370 3.384724 2.652742 3.536610 3.866416 31 H 6.038415 6.669255 4.650310 6.286600 4.996987 32 H 6.658502 7.254548 4.109471 5.622633 4.201193 33 H 4.949449 5.098168 4.646707 6.132628 4.092164 34 H 3.972828 4.886740 2.878655 4.449548 3.842017 35 H 5.286765 6.232693 2.348671 3.875769 3.627303 36 H 3.383193 2.146292 5.995424 6.485564 5.013194 37 H 1.082494 2.147202 4.931026 5.397885 5.650114 38 C 6.333106 6.833374 2.901750 1.875460 2.782182 39 C 6.976882 7.328834 4.145928 2.856626 3.788304 40 C 7.117003 7.587805 3.275746 2.860514 2.829770 41 C 8.201406 8.433298 5.296426 4.160240 4.600187 42 H 6.703712 7.046696 4.447324 2.974724 4.291327 43 C 8.319061 8.657700 4.643004 4.161701 3.844803 44 H 6.962869 7.522796 2.864254 2.979354 2.658309 45 C 8.806063 9.041991 5.500046 4.680060 4.624199 46 H 8.823694 8.972891 6.242377 5.002041 5.518381 47 H 9.019621 9.347903 5.235149 5.005112 4.370332 48 H 9.807720 9.973947 6.548440 5.762784 5.554001 49 H 5.761325 6.741266 2.504593 1.479073 4.132101 50 H 6.562704 6.707239 5.269123 6.727662 4.470896 11 12 13 14 15 11 C 0.000000 12 C 2.645128 0.000000 13 C 5.097449 5.551340 0.000000 14 C 5.799336 6.662736 1.395270 0.000000 15 C 5.535962 5.385720 1.398299 2.397313 0.000000 16 C 6.758736 7.480092 2.424519 1.389228 2.774058 17 C 6.528619 6.360777 2.423554 2.772450 1.386150 18 C 7.080685 7.344689 2.798931 2.401774 2.402742 19 H 5.861647 7.085762 2.150500 1.084987 3.384999 20 H 5.382692 4.758098 2.155011 3.386105 1.086158 21 H 7.465621 8.405930 3.403299 2.147669 3.857020 22 H 7.087277 6.559205 3.402638 3.855310 2.144280 23 H 7.977801 8.188792 3.881937 3.384389 3.384085 24 H 3.082755 1.097611 5.902797 7.091022 5.819810 25 H 3.609257 1.090507 5.697305 6.865000 5.260059 26 C 1.524982 2.420694 6.462930 7.259553 6.732188 27 C 2.473993 1.510902 6.567187 7.507810 6.512011 28 H 6.514381 6.480522 5.383059 5.437257 4.713629 29 H 4.411545 2.821108 4.822454 5.856123 4.028554 30 H 3.045990 4.497846 3.344582 3.501157 3.829341 31 H 2.180482 3.390290 7.229967 7.891912 7.541925 32 H 2.160431 2.753950 6.890222 7.757894 7.226047 33 H 2.825011 2.144537 6.626269 7.462356 6.476231 34 H 1.090749 3.321182 5.098326 5.591147 5.540031 35 H 1.083319 3.452367 5.116881 5.733858 5.795107 36 H 6.166513 5.140556 5.569980 6.199759 4.550008 37 H 5.284460 6.226581 4.358343 4.053356 4.376976 38 C 5.100380 4.940081 3.076105 4.265913 3.497174 39 C 6.411742 6.023969 3.386127 4.490817 3.550942 40 C 4.963733 4.549543 4.329079 5.537780 4.668718 41 C 7.384809 6.660675 4.743594 5.851621 4.727699 42 H 6.831860 6.596423 2.923957 3.850319 3.067381 43 C 6.163356 5.357485 5.457510 6.690032 5.616959 44 H 4.143775 3.951392 4.644457 5.797546 5.086168 45 C 7.279097 6.369735 5.628412 6.823468 5.642339 46 H 8.388338 7.600309 5.301078 6.305459 5.166612 47 H 6.394798 5.465831 6.410458 7.649351 6.565444 48 H 8.221573 7.141754 6.667995 7.856089 6.603474 49 H 4.738216 5.928539 2.713586 3.058348 3.997177 50 H 3.426515 2.179339 7.569726 8.557352 7.460863 16 17 18 19 20 16 C 0.000000 17 C 2.404887 0.000000 18 C 1.386854 1.390000 0.000000 19 H 2.139613 3.857381 3.380193 0.000000 20 H 3.860134 2.137782 3.382463 4.289596 0.000000 21 H 1.082966 3.387113 2.145180 2.461975 4.943098 22 H 3.386366 1.082882 2.147680 4.940231 2.458516 23 H 2.144738 2.146750 1.083014 4.273888 4.274396 24 H 8.029251 6.924242 7.953698 7.449934 5.108936 25 H 7.541603 6.107553 7.205692 7.432955 4.515909 26 C 8.176737 7.705984 8.375612 7.372211 6.410279 27 C 8.284922 7.386780 8.227269 7.831855 6.025226 28 H 4.870746 4.041681 4.132401 6.234156 5.068324 29 H 6.193429 4.494461 5.592493 6.636441 3.419015 30 H 4.096254 4.376403 4.494144 3.707064 4.244426 31 H 8.749532 8.429285 8.993598 7.943521 7.305367 32 H 8.787524 8.315511 9.036285 7.808121 6.830463 33 H 8.082974 7.174757 7.948351 7.846912 6.076220 34 H 6.405189 6.355628 6.749188 5.648339 5.553132 35 H 6.829826 6.876893 7.336078 5.611508 5.719540 36 H 5.982689 4.239984 5.052402 7.114843 4.342531 37 H 3.769867 4.113489 3.798373 4.512694 5.021171 38 C 5.433149 4.848711 5.671755 4.518083 3.121927 39 C 5.467917 4.722973 5.565032 4.860820 3.182610 40 C 6.735234 6.035953 6.945166 5.721368 4.107228 41 C 6.758902 5.809315 6.741035 6.226029 4.185937 42 H 4.682588 4.061024 4.771349 4.295038 2.964093 43 C 7.821420 6.920749 7.920686 6.919736 4.926229 44 H 7.043426 6.465311 7.327132 5.893096 4.568453 45 C 7.832405 6.823449 7.832445 7.135664 4.959974 46 H 7.065050 6.067298 6.960849 6.726284 4.680870 47 H 8.805796 7.877059 8.904978 7.842618 5.826569 48 H 8.822735 7.723758 8.764317 8.179703 5.876626 49 H 4.444977 5.135761 5.316276 2.634396 4.335408 50 H 9.339458 8.338364 9.236858 8.885887 6.889976 21 22 23 24 25 21 H 0.000000 22 H 4.281825 0.000000 23 H 2.471772 2.473213 0.000000 24 H 8.977615 7.151006 8.855784 0.000000 25 H 8.512882 6.129250 7.975964 1.750348 0.000000 26 C 8.913863 8.128210 9.235018 2.744208 3.420488 27 C 9.114603 7.611609 9.018936 2.152746 2.211039 28 H 5.340212 3.909835 4.078895 7.477474 6.157000 29 H 7.154888 4.337243 6.208608 3.661194 2.104331 30 H 4.668324 5.095499 5.278093 5.241494 4.929657 31 H 9.403684 8.862226 9.803074 3.782057 4.299728 32 H 9.548176 8.759379 9.951656 2.625223 3.799379 33 H 8.869453 7.341889 8.647381 3.052181 2.501752 34 H 7.017922 6.931912 7.568332 3.978923 4.128559 35 H 7.478416 7.551372 8.287396 3.622916 4.460652 36 H 6.774058 3.755458 5.250087 6.073371 4.473560 37 H 4.059395 4.607776 4.102539 7.144918 6.320038 38 C 6.358485 5.455282 6.720476 4.682301 5.200151 39 C 6.387910 5.228576 6.537369 5.786177 6.093184 40 C 7.663183 6.545992 7.990826 4.002257 4.901951 41 C 7.677520 6.145070 7.651458 6.254927 6.643213 42 H 5.565245 4.620308 5.700105 6.510060 6.615060 43 C 8.769029 7.300603 8.927455 4.646485 5.564984 44 H 7.939895 7.010546 8.385151 3.335888 4.509153 45 C 8.776076 7.124290 8.777767 5.760098 6.407233 46 H 7.945459 6.315352 7.782271 7.233009 7.492427 47 H 9.754048 8.221703 9.914093 4.591938 5.718588 48 H 9.764948 7.940739 9.672543 6.458719 7.116684 49 H 5.039436 6.098573 6.368495 5.935427 6.491619 50 H 10.185441 8.494031 10.015234 2.471922 2.660634 26 27 28 29 30 26 C 0.000000 27 C 1.533153 0.000000 28 H 7.316550 6.784324 0.000000 29 H 4.747026 3.703474 4.271428 0.000000 30 H 4.398770 4.743984 4.278555 4.283139 0.000000 31 H 1.091388 2.184558 7.614504 5.483607 4.770552 32 H 1.097726 2.148598 8.290967 5.412803 5.196230 33 H 2.164245 1.090810 6.015955 3.411087 4.478368 34 H 2.167979 2.963194 5.860674 4.499645 2.397595 35 H 2.193620 3.398737 7.259533 5.298140 3.369128 36 H 6.640430 5.673445 2.475739 2.449959 4.936571 37 H 6.403334 6.407089 2.476332 4.935866 2.460985 38 C 6.104139 6.227671 7.764684 5.355342 5.182464 39 C 7.413962 7.399147 8.155619 5.968323 6.128050 40 C 5.682333 5.815450 8.584041 5.590648 5.828876 41 C 8.212774 8.096384 9.250754 6.705670 7.409445 42 H 7.958385 7.939890 7.778738 6.155790 6.042684 43 C 6.683829 6.672986 9.629460 6.368493 7.161119 44 H 4.767163 5.057753 8.565831 5.487059 5.486234 45 C 7.893666 7.774613 9.934752 6.887495 7.860268 46 H 9.238059 9.060930 9.711397 7.379256 8.197366 47 H 6.691392 6.682938 10.348568 6.828312 7.795706 48 H 8.727672 8.543584 10.849470 7.672254 8.914346 49 H 6.120902 6.766943 7.610741 6.448168 4.120222 50 H 2.175294 1.087140 7.654894 4.389071 5.828280 31 32 33 34 35 31 H 0.000000 32 H 1.761609 0.000000 33 H 2.459824 3.047991 0.000000 34 H 2.397307 3.035887 2.913431 0.000000 35 H 2.728315 2.398676 3.872451 1.749031 0.000000 36 H 7.137918 7.493845 5.009409 5.861767 7.063392 37 H 6.612744 7.346846 5.793514 4.463954 5.768326 38 C 7.101598 6.043566 6.760048 5.708234 4.900504 39 C 8.422804 7.381914 7.870519 6.952375 6.265054 40 C 6.720883 5.396812 6.535294 5.784424 4.729055 41 C 9.265761 8.055655 8.655793 8.034809 7.248962 42 H 8.922528 8.045427 8.290373 7.224775 6.711560 43 C 7.743936 6.278921 7.456053 7.043119 5.965450 44 H 5.784030 4.393285 5.856948 5.054682 3.845585 45 C 8.965225 7.573953 8.470567 8.075134 7.122434 46 H 10.290819 9.112307 9.573339 8.991441 8.276099 47 H 7.732729 6.137131 7.565133 7.363617 6.187393 48 H 9.804336 8.342921 9.273135 9.055263 8.077363 49 H 6.846840 6.212513 7.140570 5.002137 4.185244 50 H 2.596775 2.421606 1.755443 3.959330 4.241097 36 37 38 39 40 36 H 0.000000 37 H 4.281192 0.000000 38 C 7.085483 6.962776 0.000000 39 C 7.445197 7.579768 1.396576 0.000000 40 C 7.644730 7.828351 1.397891 2.394032 0.000000 41 C 8.280466 8.865885 2.426777 1.389324 2.770138 42 H 7.301898 7.211801 2.151823 1.085020 3.382776 43 C 8.458590 9.077806 2.427058 2.771488 1.387187 44 H 7.664754 7.672477 2.152533 3.382500 1.085522 45 C 8.753924 9.544835 2.805173 2.404154 2.403282 46 H 8.753724 9.458770 3.404143 2.146002 3.852965 47 H 9.054193 9.812139 3.405098 3.854339 2.145136 48 H 9.540061 10.571295 3.887945 3.386625 3.385161 49 H 7.779773 6.001531 2.764895 3.597209 3.607607 50 H 6.358434 7.430781 6.977969 8.127561 6.402121 41 42 43 44 45 41 C 0.000000 42 H 2.138659 0.000000 43 C 2.401869 3.856402 0.000000 44 H 3.855584 4.287507 2.137166 0.000000 45 C 1.387161 3.381321 1.389144 3.381499 0.000000 46 H 1.082836 2.457836 3.384538 4.938416 2.145215 47 H 3.383996 4.939254 1.082856 2.457573 2.146628 48 H 2.145894 4.274500 2.146919 4.273997 1.082774 49 H 4.837185 3.623539 4.844218 3.638302 5.355554 50 H 8.693492 8.744949 7.099202 5.621488 8.230809 46 47 48 49 50 46 H 0.000000 47 H 4.280296 0.000000 48 H 2.473354 2.473574 0.000000 49 H 5.621864 5.633089 6.404597 0.000000 50 H 9.656530 6.957371 8.904221 7.698626 0.000000 Symmetry turned off by external request. Stoichiometry C22H25OPSi Framework group C1[X(C22H25OPSi)] Deg. of freedom 144 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2282843 0.1960607 0.1288440 Leave Link 202 at Sun May 1 23:24:53 2016, MaxMem= 1073741824 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. 937 basis functions, 1511 primitive gaussians, 1062 cartesian basis functions 97 alpha electrons 97 beta electrons nuclear repulsion energy 2552.8485665807 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= 50 NActive= 50 NUniq= 50 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= -0.0044313861 Hartrees. Nuclear repulsion after empirical dispersion term = 2552.8441351946 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= 50. 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 : 1,4-Dioxane, Eps= 2.079130 Eps(inf)= 1.922800 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 50 GePol: Total number of spheres = 50 GePol: Number of exposed spheres = 49 ( 98.00%) GePol: Number of points = 3805 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.74D-11 GePol: Maximum weight of points = 0.20664 GePol: Number of points with low weight = 245 GePol: Fraction of low-weight points (<1% of avg) = 6.44% GePol: Cavity surface area = 408.968 Ang**2 GePol: Cavity volume = 526.059 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0094012519 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2552.8347339427 Hartrees. Leave Link 301 at Sun May 1 23:24:53 2016, MaxMem= 1073741824 cpu: 0.4 (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= 72010 NPrTT= 221433 LenC2= 62608 LenP2D= 133663. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 937 RedAO= T EigKep= 5.86D-06 NBF= 937 NBsUse= 937 1.00D-06 EigRej= -1.00D+00 NBFU= 937 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= 1041 1041 1041 1041 1041 MxSgAt= 50 MxSgA2= 50. Leave Link 302 at Sun May 1 23:24:57 2016, MaxMem= 1073741824 cpu: 18.8 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun May 1 23:24:58 2016, MaxMem= 1073741824 cpu: 1.3 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "red1_m1IRC2r_H25C22OSiP_m062xdef2tzvp_373diosmd.chk" B after Tr= 0.000010 0.000243 0.000067 Rot= 1.000000 -0.000027 -0.000025 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= -1558.86505555734 Leave Link 401 at Sun May 1 23:25:23 2016, MaxMem= 1073741824 cpu: 99.6 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 3402318 IEndB= 3402318 NGot= 1073741824 MDV= 1071472637 LenX= 1071472637 LenY= 1070343731 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= 43434075. Iteration 1 A*A^-1 deviation from unit magnitude is 1.04D-14 for 3001. Iteration 1 A*A^-1 deviation from orthogonality is 6.92D-15 for 2208 1545. Iteration 1 A^-1*A deviation from unit magnitude is 1.05D-14 for 3001. Iteration 1 A^-1*A deviation from orthogonality is 4.94D-14 for 3715 2900. E= -1559.44704662800 DIIS: error= 4.53D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1559.44704662800 IErMin= 1 ErrMin= 4.53D-04 ErrMax= 4.53D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.25D-04 BMatP= 3.25D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.53D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.682 Goal= None Shift= 0.000 RMSDP=3.65D-05 MaxDP=1.59D-03 OVMax= 6.90D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 3.65D-05 CP: 1.00D+00 E= -1559.44749326179 Delta-E= -0.000446633796 Rises=F Damp=F DIIS: error= 1.09D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1559.44749326179 IErMin= 2 ErrMin= 1.09D-04 ErrMax= 1.09D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.84D-05 BMatP= 3.25D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.09D-03 Coeff-Com: -0.212D-01 0.102D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.212D-01 0.102D+01 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=9.56D-06 MaxDP=7.49D-04 DE=-4.47D-04 OVMax= 2.99D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 8.86D-06 CP: 1.00D+00 1.10D+00 E= -1559.44751503388 Delta-E= -0.000021772082 Rises=F Damp=F DIIS: error= 1.02D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1559.44751503388 IErMin= 3 ErrMin= 1.02D-04 ErrMax= 1.02D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-05 BMatP= 1.84D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.02D-03 Coeff-Com: -0.617D-01 0.469D+00 0.593D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.616D-01 0.468D+00 0.593D+00 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=3.76D-06 MaxDP=3.52D-04 DE=-2.18D-05 OVMax= 6.55D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 3.55D-06 CP: 1.00D+00 1.13D+00 9.44D-01 E= -1559.44752633139 Delta-E= -0.000011297519 Rises=F Damp=F DIIS: error= 1.58D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1559.44752633139 IErMin= 4 ErrMin= 1.58D-05 ErrMax= 1.58D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.42D-07 BMatP= 1.19D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.103D-01 0.102D-01 0.115D+00 0.885D+00 Coeff: -0.103D-01 0.102D-01 0.115D+00 0.885D+00 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=1.80D-06 MaxDP=1.32D-04 DE=-1.13D-05 OVMax= 5.49D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 1.36D-06 CP: 1.00D+00 1.14D+00 1.06D+00 1.10D+00 E= -1559.44752681208 Delta-E= -0.000000480691 Rises=F Damp=F DIIS: error= 9.29D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1559.44752681208 IErMin= 5 ErrMin= 9.29D-06 ErrMax= 9.29D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.85D-07 BMatP= 3.42D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.813D-03-0.451D-01-0.480D-02 0.488D+00 0.561D+00 Coeff: 0.813D-03-0.451D-01-0.480D-02 0.488D+00 0.561D+00 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=8.09D-07 MaxDP=5.09D-05 DE=-4.81D-07 OVMax= 1.48D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 4.95D-07 CP: 1.00D+00 1.15D+00 1.09D+00 1.24D+00 8.38D-01 E= -1559.44752699984 Delta-E= -0.000000187753 Rises=F Damp=F DIIS: error= 2.11D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1559.44752699984 IErMin= 6 ErrMin= 2.11D-06 ErrMax= 2.11D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.88D-09 BMatP= 1.85D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.185D-02-0.180D-01-0.213D-01 0.444D-01 0.177D+00 0.816D+00 Coeff: 0.185D-02-0.180D-01-0.213D-01 0.444D-01 0.177D+00 0.816D+00 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=3.57D-07 MaxDP=2.60D-05 DE=-1.88D-07 OVMax= 9.31D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.72D-07 CP: 1.00D+00 1.15D+00 1.11D+00 1.30D+00 9.63D-01 CP: 1.08D+00 E= -1559.44752701566 Delta-E= -0.000000015818 Rises=F Damp=F DIIS: error= 1.15D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1559.44752701566 IErMin= 7 ErrMin= 1.15D-06 ErrMax= 1.15D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-09 BMatP= 8.88D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.593D-03-0.101D-02-0.816D-02-0.412D-01-0.181D-02 0.307D+00 Coeff-Com: 0.745D+00 Coeff: 0.593D-03-0.101D-02-0.816D-02-0.412D-01-0.181D-02 0.307D+00 Coeff: 0.745D+00 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=1.33D-07 MaxDP=8.86D-06 DE=-1.58D-08 OVMax= 3.57D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 5.66D-08 CP: 1.00D+00 1.15D+00 1.12D+00 1.31D+00 9.92D-01 CP: 1.24D+00 1.02D+00 E= -1559.44752701809 Delta-E= -0.000000002435 Rises=F Damp=F DIIS: error= 4.99D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1559.44752701809 IErMin= 8 ErrMin= 4.99D-07 ErrMax= 4.99D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.46D-10 BMatP= 1.48D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.385D-04 0.282D-02-0.436D-03-0.274D-01-0.324D-01-0.103D-03 Coeff-Com: 0.365D+00 0.693D+00 Coeff: -0.385D-04 0.282D-02-0.436D-03-0.274D-01-0.324D-01-0.103D-03 Coeff: 0.365D+00 0.693D+00 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=5.34D-08 MaxDP=3.66D-06 DE=-2.43D-09 OVMax= 1.16D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 2.22D-08 CP: 1.00D+00 1.15D+00 1.12D+00 1.32D+00 1.01D+00 CP: 1.27D+00 1.16D+00 9.72D-01 E= -1559.44752701844 Delta-E= -0.000000000353 Rises=F Damp=F DIIS: error= 1.25D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1559.44752701844 IErMin= 9 ErrMin= 1.25D-07 ErrMax= 1.25D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.27D-11 BMatP= 3.46D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.683D-04 0.147D-02 0.456D-03-0.943D-02-0.156D-01-0.275D-01 Coeff-Com: 0.114D+00 0.332D+00 0.605D+00 Coeff: -0.683D-04 0.147D-02 0.456D-03-0.943D-02-0.156D-01-0.275D-01 Coeff: 0.114D+00 0.332D+00 0.605D+00 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=1.25D-08 MaxDP=8.28D-07 DE=-3.53D-10 OVMax= 2.19D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 8.31D-09 CP: 1.00D+00 1.15D+00 1.12D+00 1.32D+00 1.01D+00 CP: 1.28D+00 1.17D+00 1.04D+00 9.13D-01 E= -1559.44752701865 Delta-E= -0.000000000206 Rises=F Damp=F DIIS: error= 2.82D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1559.44752701865 IErMin=10 ErrMin= 2.82D-08 ErrMax= 2.82D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.45D-12 BMatP= 3.27D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.235D-04 0.214D-03 0.233D-03-0.131D-04-0.180D-02-0.109D-01 Coeff-Com: -0.484D-02 0.342D-01 0.234D+00 0.749D+00 Coeff: -0.235D-04 0.214D-03 0.233D-03-0.131D-04-0.180D-02-0.109D-01 Coeff: -0.484D-02 0.342D-01 0.234D+00 0.749D+00 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=3.84D-09 MaxDP=2.35D-07 DE=-2.06D-10 OVMax= 6.30D-07 Error on total polarization charges = 0.01175 SCF Done: E(RM062X) = -1559.44752702 A.U. after 10 cycles NFock= 10 Conv=0.38D-08 -V/T= 2.0037 KE= 1.553651437141D+03 PE=-8.763945897420D+03 EE= 3.098012199318D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.90 (included in total energy above) Leave Link 502 at Mon May 2 00:54:20 2016, MaxMem= 1073741824 cpu: 21324.8 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon May 2 00:54:20 2016, MaxMem= 1073741824 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: 1 937 NBasis= 937 NAE= 97 NBE= 97 NFC= 0 NFV= 0 NROrb= 937 NOA= 97 NOB= 97 NVA= 840 NVB= 840 **** Warning!!: The largest alpha MO coefficient is 0.42554355D+02 Leave Link 801 at Mon May 2 00:54:20 2016, MaxMem= 1073741824 cpu: 0.1 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Mon May 2 00:54:20 2016, MaxMem= 1073741824 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 Mon May 2 00:54:21 2016, MaxMem= 1073741824 cpu: 1.2 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Mon May 2 00:54:21 2016, MaxMem= 1073741824 cpu: 0.2 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Mon May 2 00:54:21 2016, MaxMem= 1073741824 cpu: 0.1 (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= 72010 NPrTT= 221433 LenC2= 62608 LenP2D= 133663. 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 = 267 Leave Link 701 at Mon May 2 00:55:20 2016, MaxMem= 1073741824 cpu: 234.6 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon May 2 00:55:20 2016, MaxMem= 1073741824 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 Mon May 2 01:15:45 2016, MaxMem= 1073741824 cpu: 4894.4 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 5.20145053D-01 1.65494627D-02 6.51863814D-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 -0.001216409 0.001280480 0.000379933 2 6 -0.000491117 0.000064960 -0.000101172 3 6 -0.000269605 0.000281046 -0.000093942 4 6 -0.000572129 0.000094188 -0.000071443 5 6 -0.000261159 0.000276976 -0.000184209 6 6 -0.000503157 0.000244327 -0.000184713 7 6 -0.000345308 0.000271908 -0.000236404 8 8 0.000752432 -0.000763373 0.000047529 9 14 0.000365694 -0.000788504 -0.000318592 10 1 0.000029090 0.000168835 -0.000161476 11 6 -0.001411711 0.002753270 0.002837703 12 6 0.000826528 -0.000230420 0.000195101 13 6 -0.000064812 -0.000407725 -0.000005530 14 6 0.000035930 -0.000432334 0.000087774 15 6 -0.000028921 -0.000251003 0.000007662 16 6 0.000122168 -0.000288319 0.000175042 17 6 0.000053633 -0.000095316 0.000094671 18 6 0.000133023 -0.000131485 0.000178352 19 1 -0.000005025 0.000003726 -0.000017865 20 1 -0.000000147 -0.000024767 -0.000003071 21 1 -0.000001005 -0.000001762 -0.000009462 22 1 -0.000005335 -0.000006498 -0.000013030 23 1 -0.000006497 0.000001430 -0.000009741 24 1 -0.000099342 0.000055182 0.000051285 25 1 0.000093623 0.000006104 -0.000042775 26 6 -0.001225508 0.000793875 -0.000568854 27 6 -0.000243311 -0.001561443 -0.001212736 28 1 0.000008761 -0.000014984 0.000004863 29 1 0.000004006 -0.000020223 0.000009447 30 1 0.000005563 -0.000003448 -0.000010342 31 1 -0.000493355 -0.000235643 0.000135610 32 1 0.002213324 -0.001614580 -0.000087420 33 1 0.002271664 -0.000977966 0.000174187 34 1 0.001083520 -0.000667934 -0.000490339 35 1 -0.001244110 0.000143714 -0.001004048 36 1 -0.000000192 -0.000016687 0.000007425 37 1 0.000011956 -0.000014672 -0.000005011 38 6 0.000145813 -0.000088642 -0.000109551 39 6 0.000137305 -0.000035521 0.000001034 40 6 0.000095219 -0.000092625 -0.000230727 41 6 0.000127186 0.000006040 -0.000032653 42 1 -0.000000801 0.000009505 -0.000003563 43 6 0.000096381 -0.000047042 -0.000228342 44 1 0.000000068 -0.000000457 -0.000001319 45 6 0.000110460 0.000016912 -0.000135129 46 1 0.000000866 0.000006885 -0.000002164 47 1 0.000002251 0.000016045 0.000003465 48 1 0.000000985 0.000008767 0.000001337 49 1 -0.000003610 -0.000008913 -0.000003969 50 1 -0.000234884 0.002318110 0.001187173 ------------------------------------------------------------------- Cartesian Forces: Max 0.002837703 RMS 0.000621059 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Mon May 2 01:15:45 2016, MaxMem= 1073741824 cpu: 0.2 (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 0.307819 1.754634 -0.108930 2 6 1.778030 0.797916 0.403840 3 6 2.121667 0.653771 1.745166 4 6 2.525769 0.119543 -0.556330 5 6 3.197559 -0.140509 2.118887 6 6 3.600808 -0.675050 -0.185324 7 6 3.940648 -0.805033 1.154382 8 8 -0.329954 0.779286 -1.373380 9 14 -1.186178 -0.619964 -1.352752 10 1 -0.694373 1.154590 0.716440 11 6 0.909244 2.925709 -1.473545 12 6 0.277132 3.220782 1.077938 13 6 -0.112752 -2.012827 -0.731675 14 6 0.530055 -2.858939 -1.635928 15 6 0.189213 -2.145322 0.627186 16 6 1.449610 -3.805951 -1.202870 17 6 1.108471 -3.085422 1.066037 18 6 1.740880 -3.916313 0.148554 19 1 0.314910 -2.776127 -2.696141 20 1 -0.291288 -1.495248 1.352625 21 1 1.938853 -4.455180 -1.918382 22 1 1.339150 -3.167295 2.120891 23 1 2.461417 -4.649363 0.489704 24 1 -0.758314 3.582356 1.034731 25 1 0.444350 2.896268 2.105525 26 6 0.981977 4.353236 -0.942087 27 6 1.223261 4.283815 0.570368 28 1 4.775760 -1.429434 1.445349 29 1 1.541067 1.147379 2.513945 30 1 2.246945 0.192157 -1.601219 31 1 1.756077 4.934839 -1.445709 32 1 0.026821 4.865200 -1.116937 33 1 2.254817 3.990991 0.770401 34 1 1.901102 2.560445 -1.742864 35 1 0.282867 2.824704 -2.351629 36 1 3.450032 -0.242596 3.166727 37 1 4.164487 -1.203231 -0.943667 38 6 -2.727359 -0.451525 -0.297413 39 6 -3.300560 -1.565908 0.319041 40 6 -3.365197 0.782541 -0.141391 41 6 -4.467148 -1.454283 1.065252 42 1 -2.826145 -2.537021 0.223440 43 6 -4.529211 0.901996 0.603654 44 1 -2.942528 1.667874 -0.606036 45 6 -5.082184 -0.219282 1.209192 46 1 -4.893276 -2.330870 1.536996 47 1 -5.006089 1.867959 0.713566 48 1 -5.989855 -0.128672 1.792564 49 1 -1.549821 -0.916207 -2.755485 50 1 1.063802 5.252771 1.036813 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.34853 NET REACTION COORDINATE UP TO THIS POINT = 4.72407 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. Point Number 14 in REVERSE 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 Mon May 2 01:15:47 2016, MaxMem= 1073741824 cpu: 7.4 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.303017 1.760469 -0.107329 2 6 0 1.771708 0.799362 0.403669 3 6 0 2.118155 0.656624 1.744409 4 6 0 2.518740 0.120730 -0.557161 5 6 0 3.194503 -0.137600 2.117117 6 6 0 3.595189 -0.672363 -0.187282 7 6 0 3.936773 -0.801959 1.152055 8 8 0 -0.323159 0.772807 -1.373796 9 14 0 -1.183768 -0.623147 -1.354300 10 1 0 -0.715494 1.176719 0.706397 11 6 0 0.890406 2.935931 -1.470344 12 6 0 0.286629 3.224284 1.083353 13 6 0 -0.113229 -2.017762 -0.731704 14 6 0 0.530744 -2.864080 -1.634901 15 6 0 0.188758 -2.148486 0.627299 16 6 0 1.451361 -3.809532 -1.200672 17 6 0 1.109164 -3.086857 1.067350 18 6 0 1.742661 -3.918012 0.150877 19 1 0 0.315885 -2.782787 -2.695326 20 1 0 -0.292976 -1.498758 1.352166 21 1 0 1.941639 -4.459069 -1.915272 22 1 0 1.339802 -3.167405 2.122300 23 1 0 2.464110 -4.649783 0.492925 24 1 0 -0.745396 3.596071 1.047127 25 1 0 0.459668 2.901115 2.110416 26 6 0 0.985840 4.356728 -0.938262 27 6 0 1.242255 4.277453 0.571161 28 1 0 4.772475 -1.425939 1.442063 29 1 0 1.539257 1.150729 2.513960 30 1 0 2.237224 0.191480 -1.601406 31 1 0 1.760861 4.929023 -1.448283 32 1 0 0.041033 4.868520 -1.109313 33 1 0 2.279706 3.949038 0.748135 34 1 0 1.869652 2.551609 -1.775885 35 1 0 0.229318 2.848508 -2.332591 36 1 0 3.447756 -0.239438 3.164755 37 1 0 4.157979 -1.200244 -0.946471 38 6 0 -2.725545 -0.452819 -0.298975 39 6 0 -3.298795 -1.566562 0.318714 40 6 0 -3.364088 0.781121 -0.144526 41 6 0 -4.465660 -1.454457 1.064487 42 1 0 -2.824050 -2.537617 0.224237 43 6 0 -4.528088 0.901251 0.600450 44 1 0 -2.941896 1.665953 -0.610636 45 6 0 -5.080933 -0.219430 1.207197 46 1 0 -4.891673 -2.330720 1.536854 47 1 0 -5.004954 1.867389 0.709019 48 1 0 -5.988649 -0.128223 1.790346 49 1 0 -1.548507 -0.920628 -2.756678 50 1 0 1.120837 5.255255 1.056764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.828086 0.000000 3 C 2.818180 1.392115 0.000000 4 C 2.792942 1.393482 2.396847 0.000000 5 C 4.112362 2.416226 1.388606 2.770406 0.000000 6 C 4.094321 2.416667 2.771149 1.387281 2.399328 7 C 4.621285 2.794963 2.405352 2.404909 1.386969 8 O 1.723806 2.747463 3.961908 3.027951 5.038775 9 Si 3.073612 3.721401 4.705583 3.859709 5.608543 10 H 1.428383 2.533814 3.062276 3.629319 4.359546 11 C 1.893290 2.975491 4.127620 3.377977 5.255981 12 C 1.886995 2.923642 3.222478 4.160007 4.563624 13 C 3.852030 3.574667 4.273471 3.395715 4.753092 14 C 4.875632 4.372249 5.131761 3.744695 5.348546 15 C 3.979027 3.353437 3.583176 3.461372 3.911230 16 C 5.791287 4.890648 5.391166 4.123150 5.246842 17 C 5.052357 3.997766 3.935749 3.861937 3.761484 18 C 5.863821 4.724231 4.858769 4.173135 4.501717 19 H 5.228677 4.955298 5.898218 4.225486 6.200247 20 H 3.620482 3.231705 3.257773 3.764840 3.821048 21 H 6.681047 5.749561 6.292435 4.811660 6.041931 22 H 5.507278 4.344591 3.920693 4.402412 3.552416 23 H 6.791314 5.493684 5.462952 4.885023 4.850903 24 H 2.408604 3.817255 4.162509 5.030539 5.532448 25 H 2.498802 3.008622 2.814655 4.368786 4.088173 26 C 2.810206 3.882424 4.708463 4.520918 5.866218 27 C 2.770872 3.522143 3.905652 4.492313 5.068920 28 H 5.703496 3.877477 3.387314 3.386503 2.146045 29 H 2.961627 2.151934 1.082346 3.384091 2.134740 30 H 2.904332 2.146288 3.380091 1.083838 3.853841 31 H 3.736737 4.525919 5.345496 4.948552 6.359094 32 H 3.276063 4.673585 5.495292 5.383811 6.739099 33 H 3.070660 3.208922 3.443639 4.051774 4.405857 34 H 2.421637 2.798288 4.005645 2.795671 4.913506 35 H 2.478114 3.750345 4.999399 3.979244 6.124465 36 H 4.959390 3.392910 2.141996 3.852979 1.082614 37 H 4.932618 3.393463 3.853528 2.140944 3.382761 38 C 3.756003 4.720905 5.372869 5.281870 6.401861 39 C 4.921757 5.595963 6.026484 6.120280 6.887604 40 C 3.795808 5.165002 5.799877 5.934143 6.998156 41 C 5.869343 6.664918 6.947344 7.341172 7.843484 42 H 5.325600 5.682306 6.077787 6.018538 6.750263 43 C 4.957699 6.303691 6.748410 7.183806 7.938381 44 H 3.285074 4.898761 5.671782 5.675309 6.953333 45 C 5.885142 6.974402 7.272066 7.809206 8.325712 46 H 6.813660 7.448635 7.622663 8.081382 8.398376 47 H 5.371443 6.867100 7.299087 7.826877 8.557675 48 H 6.837644 7.937658 8.144837 8.828841 9.188968 49 H 4.199460 4.895915 6.015972 4.739705 6.845667 50 H 3.773258 4.550292 4.755513 5.560777 5.874294 6 7 8 9 10 6 C 0.000000 7 C 1.388271 0.000000 8 O 4.341634 5.196809 0.000000 9 Si 4.919633 5.703835 1.640036 0.000000 10 H 4.774908 5.075171 2.155057 2.775837 0.000000 11 C 4.688484 5.489002 2.482169 4.121007 3.226754 12 C 5.267347 5.434971 3.524083 4.786121 2.310600 13 C 3.982319 4.629173 2.871172 1.865109 3.554653 14 C 4.036093 4.860092 3.744900 2.835501 4.833512 15 C 3.800822 4.016978 3.577764 2.852582 3.446870 16 C 3.932530 4.556105 4.916984 4.137699 5.761499 17 C 3.685675 3.636386 4.786204 4.146299 4.651638 18 C 3.752392 3.940339 5.347525 4.656789 5.683961 19 H 4.636594 5.642415 3.846696 2.951500 5.321010 20 H 4.262705 4.291428 3.548491 2.980799 2.784549 21 H 4.478763 5.173346 5.726695 4.979674 6.759852 22 H 4.079972 3.644307 5.523893 4.992835 5.010033 23 H 4.190691 4.172401 6.376362 5.738732 6.641051 24 H 6.211600 6.424670 3.742989 4.874508 2.443411 25 H 5.280214 5.169282 4.157192 5.208221 2.515118 26 C 5.715280 6.299958 3.840267 5.447884 3.963824 27 C 5.532831 5.779126 4.303013 5.797316 3.669554 28 H 2.146775 1.082522 6.223265 6.628798 6.118238 29 H 3.853210 3.378737 4.327362 5.052221 2.889959 30 H 2.142438 3.384809 2.635395 3.525317 3.874943 31 H 6.027471 6.658867 4.650034 6.285401 4.985456 32 H 6.647071 7.241886 4.120370 5.631924 4.183125 33 H 4.895186 5.047870 4.622330 6.109072 4.081509 34 H 3.986870 4.908384 2.852057 4.424950 3.838623 35 H 5.322403 6.262099 2.352244 3.873790 3.594857 36 H 3.383092 2.146283 5.986892 6.482292 5.038022 37 H 1.082478 2.147410 4.914889 5.388287 5.668568 38 C 6.325532 6.827435 2.903250 1.876113 2.776053 39 C 6.970125 7.323422 4.146281 2.856982 3.788051 40 C 7.109570 7.582205 3.280004 2.861699 2.809914 41 C 8.194870 8.428185 5.297759 4.160821 4.595113 42 H 6.697398 7.041454 4.446018 2.974475 4.298229 43 C 8.311703 8.652113 4.647104 4.162849 3.824001 44 H 6.955605 7.517564 2.870176 2.980610 2.632640 45 C 8.799137 9.036670 5.502951 4.681042 4.610541 46 H 8.817575 8.968090 6.243003 5.002314 5.516544 47 H 9.012000 9.342172 5.239793 5.006148 4.344709 48 H 9.800870 9.968718 6.551444 5.763734 5.539312 49 H 5.755089 6.736510 2.506305 1.479254 4.133480 50 H 6.542685 6.680451 5.299536 6.758702 4.486572 11 12 13 14 15 11 C 0.000000 12 C 2.639899 0.000000 13 C 5.108027 5.561778 0.000000 14 C 5.813481 6.672082 1.395249 0.000000 15 C 5.544701 5.392979 1.398275 2.397202 0.000000 16 C 6.774117 7.486518 2.424524 1.389234 2.773935 17 C 6.539244 6.364537 2.423593 2.772428 1.386121 18 C 7.094451 7.348601 2.798970 2.401774 2.402668 19 H 5.876596 7.096772 2.150631 1.085023 3.385017 20 H 5.388267 4.766060 2.155038 3.386028 1.086116 21 H 7.482584 8.412178 3.403424 2.147841 3.856949 22 H 7.096461 6.560661 3.402692 3.855274 2.144324 23 H 7.992122 8.190907 3.882000 3.384417 3.384046 24 H 3.073970 1.097549 5.922752 7.110229 5.835138 25 H 3.606743 1.090522 5.709747 6.875313 5.269867 26 C 1.520159 2.420382 6.471842 7.268596 6.738258 27 C 2.468041 1.511531 6.569972 7.508292 6.511966 28 H 6.525219 6.471172 5.380114 5.433990 4.711303 29 H 4.413914 2.813423 4.827461 5.860788 4.033380 30 H 3.059919 4.495626 3.340922 3.499949 3.826065 31 H 2.174993 3.389495 7.230735 7.891798 7.541265 32 H 2.141654 2.751656 6.898352 7.765897 7.230215 33 H 2.806811 2.147090 6.596875 7.426729 6.447205 34 H 1.095436 3.336719 5.089330 5.580523 5.539999 35 H 1.090023 3.437029 5.134273 5.762924 5.807972 36 H 6.173098 5.130529 5.570049 6.199548 4.550188 37 H 5.297114 6.219646 4.354042 4.049583 4.373857 38 C 5.092232 4.950264 3.075791 4.266415 3.496632 39 C 6.404887 6.032590 3.384492 4.490605 3.549209 40 C 4.949921 4.561192 4.329735 5.538811 4.669157 41 C 7.374844 6.668975 4.742075 5.851307 4.726143 42 H 6.828507 6.604083 2.921065 3.849365 3.064457 43 C 6.147210 5.367605 5.457677 6.690761 5.616961 44 H 4.127770 3.965018 4.646049 5.799099 5.087576 45 C 7.265151 6.378498 5.627736 6.823680 5.641559 46 H 8.379337 7.607795 5.298851 6.304531 5.164425 47 H 6.375474 5.475595 6.410854 7.650144 6.565712 48 H 8.206249 7.149703 6.667207 7.856189 6.602613 49 H 4.740886 5.940863 2.713714 3.059195 3.997127 50 H 3.437825 2.195781 7.590673 8.574198 7.474530 16 17 18 19 20 16 C 0.000000 17 C 2.404846 0.000000 18 C 1.386834 1.389986 0.000000 19 H 2.139510 3.857393 3.380133 0.000000 20 H 3.859970 2.137563 3.382264 4.289713 0.000000 21 H 1.083016 3.387037 2.145066 2.462007 4.942985 22 H 3.386284 1.082867 2.147607 4.940229 2.458344 23 H 2.144750 2.146760 1.083039 4.273815 4.274199 24 H 8.044955 6.935513 7.965874 7.471419 5.123965 25 H 7.548480 6.112745 7.210157 7.444634 4.527726 26 C 8.183726 7.710035 8.380353 7.383006 6.416241 27 C 8.281452 7.382207 8.221478 7.834226 6.027563 28 H 4.867789 4.039667 4.130056 6.230588 5.066772 29 H 6.197613 4.498310 5.596219 6.641223 3.424416 30 H 4.097105 4.375188 4.494776 3.706004 4.240566 31 H 8.747540 8.426592 8.990421 7.944500 7.305965 32 H 8.792381 8.316657 9.038073 7.818790 6.834666 33 H 8.042351 7.139740 7.907946 7.812265 6.054917 34 H 6.400778 6.360395 6.751632 5.631638 5.555820 35 H 6.863245 6.896541 7.365026 5.643629 5.722669 36 H 5.982317 4.239801 5.052001 7.114618 4.343322 37 H 3.768128 4.112184 3.797920 4.508284 5.018351 38 C 5.433887 4.848711 5.672283 4.519020 3.120520 39 C 5.468403 4.722484 5.565408 4.861024 3.179240 40 C 6.736326 6.036546 6.946079 5.722781 4.107270 41 C 6.759325 5.808908 6.741443 6.226061 4.182824 42 H 4.682656 4.059886 4.771344 4.294549 2.959355 43 C 7.822360 6.921099 7.921471 6.920863 4.925575 44 H 7.044842 6.466524 7.328414 5.894944 4.569985 45 C 7.833104 6.823415 7.833056 7.136255 4.958046 46 H 7.065056 6.066484 6.960950 6.725651 4.676995 47 H 8.806722 7.877524 8.905767 7.843789 5.826432 48 H 8.823376 7.723677 8.764903 8.180166 5.874611 49 H 4.445912 5.136045 5.316952 2.635785 4.335111 50 H 9.347494 8.342127 9.238838 8.907090 6.906723 21 22 23 24 25 21 H 0.000000 22 H 4.281658 0.000000 23 H 2.471591 2.473130 0.000000 24 H 8.993400 7.158817 8.865787 0.000000 25 H 8.519080 6.132024 7.978103 1.750922 0.000000 26 C 8.921119 8.130492 9.238550 2.741814 3.419079 27 C 9.110341 7.605357 9.010804 2.154433 2.208179 28 H 5.337154 3.908794 4.077080 7.471510 6.145763 29 H 7.158899 4.340444 6.211752 3.653894 2.095761 30 H 4.670491 5.094454 5.279728 5.244234 4.927418 31 H 9.401438 8.858809 9.798794 3.779570 4.297656 32 H 9.553313 8.758208 9.951711 2.624467 3.796392 33 H 8.826340 7.308591 8.604583 3.060265 2.503296 34 H 7.012433 6.941448 7.573699 3.987326 4.148921 35 H 7.517105 7.567723 8.318786 3.596027 4.449286 36 H 6.773504 3.755419 5.249512 6.064487 4.461320 37 H 4.058409 4.607516 4.103702 7.142980 6.312148 38 C 6.359643 5.455144 6.721170 4.703881 5.215326 39 C 6.389009 5.228020 6.538170 5.805447 6.107076 40 C 7.664586 6.546445 7.991805 4.025112 4.919375 41 C 7.678551 6.144636 7.652353 6.272838 6.657615 42 H 5.566081 4.619192 5.700708 6.528406 6.627238 43 C 8.770362 7.300829 8.928402 4.665869 5.581860 44 H 7.941466 7.011649 8.386374 3.361271 4.527735 45 C 8.777292 7.124170 8.778717 5.777591 6.422762 46 H 7.946143 6.314591 7.783019 7.249710 7.505859 47 H 9.755312 8.222070 9.914995 4.609392 5.735381 48 H 9.766130 7.940592 9.673517 6.474136 7.131628 49 H 5.040798 6.098751 6.369271 5.959403 6.505927 50 H 10.191899 8.492615 10.011597 2.497160 2.662574 26 27 28 29 30 26 C 0.000000 27 C 1.533098 0.000000 28 H 7.310525 6.763845 0.000000 29 H 4.743684 3.693113 4.271051 0.000000 30 H 4.399433 4.733412 4.278580 4.282938 0.000000 31 H 1.090092 2.184411 7.603253 5.479415 4.763894 32 H 1.088049 2.148555 8.277456 5.403217 5.190387 33 H 2.164309 1.102488 5.965384 3.390713 4.431861 34 H 2.177427 2.980066 5.882385 4.524864 2.394945 35 H 2.188883 3.391122 7.291035 5.299760 3.409709 36 H 6.634795 5.656259 2.475950 2.449176 4.936331 37 H 6.398631 6.388257 2.476618 4.935521 2.460719 38 C 6.108585 6.235066 7.758768 5.354671 5.171123 39 C 7.417779 7.405226 8.150281 5.967371 6.117603 40 C 5.686550 5.827087 8.578580 5.589897 5.817634 41 C 8.215822 8.104225 9.245892 6.704252 7.398969 42 H 7.962327 7.943574 7.773424 6.155093 6.033028 43 C 6.686655 6.685541 9.624167 6.366823 7.149922 44 H 4.772287 5.071854 8.560660 5.487193 5.475306 45 C 7.896199 7.785192 9.929777 6.885629 7.849364 46 H 9.240851 9.067833 9.706872 7.377810 8.187267 47 H 6.693277 6.697390 10.343185 6.826281 7.784334 48 H 8.729466 8.554669 10.844683 7.669987 8.903435 49 H 6.130256 6.773693 7.605234 6.450150 4.111350 50 H 2.192191 1.098476 7.623731 4.375572 5.827007 31 32 33 34 35 31 H 0.000000 32 H 1.753958 0.000000 33 H 2.460452 3.050773 0.000000 34 H 2.402344 3.025929 2.914040 0.000000 35 H 2.730599 2.369032 3.860846 1.757489 0.000000 36 H 7.130127 7.480952 4.974708 5.889845 7.079164 37 H 6.600448 7.335234 5.737134 4.472222 5.809312 38 C 7.100209 6.052045 6.747245 5.685392 4.874994 39 C 8.421106 7.389451 7.856584 6.932497 6.242583 40 C 6.720861 5.406708 6.533372 5.760902 4.687673 41 C 9.264578 8.063233 8.648572 8.015763 7.217927 42 H 8.920171 8.052199 8.270398 7.206354 6.698564 43 C 7.744103 6.288035 7.460353 7.021519 5.918399 44 H 5.784912 4.404881 5.858657 5.029234 3.797389 45 C 8.964836 7.582083 8.471474 8.055313 7.081039 46 H 10.289369 9.119366 9.564837 8.973678 8.247518 47 H 7.733292 6.146145 7.576348 7.341874 6.132828 48 H 9.804048 8.350600 9.277712 9.036171 8.032599 49 H 6.847060 6.225326 7.117062 4.970131 4.188901 50 H 2.606016 2.451006 1.773255 3.986769 4.251467 36 37 38 39 40 36 H 0.000000 37 H 4.281325 0.000000 38 C 7.081850 6.954193 0.000000 39 C 7.441582 7.572210 1.396631 0.000000 40 C 7.641603 7.819874 1.397927 2.393840 0.000000 41 C 8.277050 8.858653 2.426996 1.389360 2.770015 42 H 7.298206 7.204710 2.151705 1.085015 3.382551 43 C 8.455230 9.069565 2.427268 2.771396 1.387197 44 H 7.662359 7.663949 2.152472 3.382340 1.085556 45 C 8.750484 9.537179 2.805508 2.404201 2.403293 46 H 8.750405 9.452041 3.404246 2.145941 3.852806 47 H 9.050837 9.803589 3.405161 3.854262 2.144984 48 H 9.536619 10.563780 3.888248 3.386714 3.385108 49 H 7.777533 5.993249 2.764880 3.597050 3.607716 50 H 6.328493 7.410173 7.015326 8.161805 6.447909 41 42 43 44 45 41 C 0.000000 42 H 2.138725 0.000000 43 C 2.401788 3.856305 0.000000 44 H 3.855497 4.287296 2.137171 0.000000 45 C 1.387161 3.381379 1.389138 3.381518 0.000000 46 H 1.082799 2.457811 3.384476 4.938293 2.145236 47 H 3.384059 4.939173 1.082872 2.457289 2.146804 48 H 2.145987 4.274642 2.146836 4.273930 1.082742 49 H 4.836947 3.623191 4.844321 3.638328 5.355559 50 H 8.730936 8.774058 7.146743 5.671782 8.273860 46 47 48 49 50 46 H 0.000000 47 H 4.280451 0.000000 48 H 2.473582 2.473740 0.000000 49 H 5.621346 5.633037 6.404544 0.000000 50 H 9.691635 7.008843 8.947892 7.733645 0.000000 Symmetry turned off by external request. Stoichiometry C22H25OPSi Framework group C1[X(C22H25OPSi)] Deg. of freedom 144 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2280709 0.1962578 0.1288436 Leave Link 202 at Mon May 2 01:15:47 2016, MaxMem= 1073741824 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. 937 basis functions, 1511 primitive gaussians, 1062 cartesian basis functions 97 alpha electrons 97 beta electrons nuclear repulsion energy 2552.8254903515 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= 50 NActive= 50 NUniq= 50 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= -0.0044313863 Hartrees. Nuclear repulsion after empirical dispersion term = 2552.8210589652 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= 50. 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 : 1,4-Dioxane, Eps= 2.079130 Eps(inf)= 1.922800 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 50 GePol: Total number of spheres = 50 GePol: Number of exposed spheres = 49 ( 98.00%) GePol: Number of points = 3804 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.37D-10 GePol: Maximum weight of points = 0.20664 GePol: Number of points with low weight = 248 GePol: Fraction of low-weight points (<1% of avg) = 6.52% GePol: Cavity surface area = 408.904 Ang**2 GePol: Cavity volume = 526.146 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0094011529 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2552.8116578123 Hartrees. Leave Link 301 at Mon May 2 01:15:48 2016, MaxMem= 1073741824 cpu: 0.5 (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= 72010 NPrTT= 221433 LenC2= 62606 LenP2D= 133669. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 937 RedAO= T EigKep= 5.87D-06 NBF= 937 NBsUse= 937 1.00D-06 EigRej= -1.00D+00 NBFU= 937 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= 1041 1041 1041 1041 1042 MxSgAt= 50 MxSgA2= 50. Leave Link 302 at Mon May 2 01:15:52 2016, MaxMem= 1073741824 cpu: 18.9 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon May 2 01:15:53 2016, MaxMem= 1073741824 cpu: 1.3 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "red1_m1IRC2r_H25C22OSiP_m062xdef2tzvp_373diosmd.chk" B after Tr= 0.000079 -0.000004 -0.000083 Rot= 1.000000 -0.000001 -0.000053 0.000045 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= -1558.86416185393 Leave Link 401 at Mon May 2 01:16:18 2016, MaxMem= 1073741824 cpu: 99.6 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 3402318 IEndB= 3402318 NGot= 1073741824 MDV= 1071472637 LenX= 1071472637 LenY= 1070343731 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= 43411248. Iteration 1 A*A^-1 deviation from unit magnitude is 9.33D-15 for 2828. Iteration 1 A*A^-1 deviation from orthogonality is 1.04D-14 for 2441 803. Iteration 1 A^-1*A deviation from unit magnitude is 9.33D-15 for 2042. Iteration 1 A^-1*A deviation from orthogonality is 8.96D-14 for 2356 2352. E= -1559.44701727736 DIIS: error= 6.55D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1559.44701727736 IErMin= 1 ErrMin= 6.55D-04 ErrMax= 6.55D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.25D-04 BMatP= 5.25D-04 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.55D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.682 Goal= None Shift= 0.000 RMSDP=4.69D-05 MaxDP=2.49D-03 OVMax= 7.13D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 4.69D-05 CP: 1.00D+00 E= -1559.44773227433 Delta-E= -0.000714996964 Rises=F Damp=F DIIS: error= 1.44D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1559.44773227433 IErMin= 2 ErrMin= 1.44D-04 ErrMax= 1.44D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.61D-05 BMatP= 5.25D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.44D-03 Coeff-Com: -0.468D-01 0.105D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.467D-01 0.105D+01 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=1.08D-05 MaxDP=8.00D-04 DE=-7.15D-04 OVMax= 2.24D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 9.38D-06 CP: 1.00D+00 1.11D+00 E= -1559.44776488644 Delta-E= -0.000032612110 Rises=F Damp=F DIIS: error= 9.73D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1559.44776488644 IErMin= 3 ErrMin= 9.73D-05 ErrMax= 9.73D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-05 BMatP= 2.61D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.622D-01 0.452D+00 0.610D+00 Coeff: -0.622D-01 0.452D+00 0.610D+00 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=4.04D-06 MaxDP=4.13D-04 DE=-3.26D-05 OVMax= 7.99D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 3.77D-06 CP: 1.00D+00 1.14D+00 9.35D-01 E= -1559.44777829411 Delta-E= -0.000013407674 Rises=F Damp=F DIIS: error= 1.29D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1559.44777829411 IErMin= 4 ErrMin= 1.29D-05 ErrMax= 1.29D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.65D-07 BMatP= 1.39D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.798D-02-0.363D-02 0.125D+00 0.887D+00 Coeff: -0.798D-02-0.363D-02 0.125D+00 0.887D+00 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=1.75D-06 MaxDP=1.15D-04 DE=-1.34D-05 OVMax= 4.37D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 1.48D-06 CP: 1.00D+00 1.15D+00 1.02D+00 1.04D+00 E= -1559.44777883266 Delta-E= -0.000000538547 Rises=F Damp=F DIIS: error= 1.01D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1559.44777883266 IErMin= 5 ErrMin= 1.01D-05 ErrMax= 1.01D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.88D-07 BMatP= 4.65D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.842D-03-0.414D-01 0.161D-01 0.479D+00 0.546D+00 Coeff: 0.842D-03-0.414D-01 0.161D-01 0.479D+00 0.546D+00 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=7.68D-07 MaxDP=4.06D-05 DE=-5.39D-07 OVMax= 1.07D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 4.80D-07 CP: 1.00D+00 1.15D+00 1.05D+00 1.17D+00 8.26D-01 E= -1559.44777901702 Delta-E= -0.000000184356 Rises=F Damp=F DIIS: error= 2.16D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1559.44777901702 IErMin= 6 ErrMin= 2.16D-06 ErrMax= 2.16D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-08 BMatP= 1.88D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.152D-02-0.163D-01-0.112D-01 0.558D-01 0.200D+00 0.771D+00 Coeff: 0.152D-02-0.163D-01-0.112D-01 0.558D-01 0.200D+00 0.771D+00 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=3.00D-07 MaxDP=2.04D-05 DE=-1.84D-07 OVMax= 7.46D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.84D-07 CP: 1.00D+00 1.15D+00 1.06D+00 1.19D+00 9.28D-01 CP: 1.04D+00 E= -1559.44777903227 Delta-E= -0.000000015251 Rises=F Damp=F DIIS: error= 8.28D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1559.44777903227 IErMin= 7 ErrMin= 8.28D-07 ErrMax= 8.28D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.74D-10 BMatP= 1.02D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.299D-03-0.108D-03-0.395D-02-0.320D-01-0.509D-02 0.203D+00 Coeff-Com: 0.838D+00 Coeff: 0.299D-03-0.108D-03-0.395D-02-0.320D-01-0.509D-02 0.203D+00 Coeff: 0.838D+00 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=1.28D-07 MaxDP=9.51D-06 DE=-1.53D-08 OVMax= 3.14D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 6.84D-08 CP: 1.00D+00 1.15D+00 1.07D+00 1.21D+00 9.65D-01 CP: 1.18D+00 1.07D+00 E= -1559.44777903421 Delta-E= -0.000000001938 Rises=F Damp=F DIIS: error= 5.83D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1559.44777903421 IErMin= 8 ErrMin= 5.83D-07 ErrMax= 5.83D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.41D-10 BMatP= 8.74D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.849D-04 0.265D-02-0.317D-03-0.272D-01-0.360D-01-0.123D-01 Coeff-Com: 0.452D+00 0.621D+00 Coeff: -0.849D-04 0.265D-02-0.317D-03-0.272D-01-0.360D-01-0.123D-01 Coeff: 0.452D+00 0.621D+00 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=4.63D-08 MaxDP=3.42D-06 DE=-1.94D-09 OVMax= 1.05D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 2.36D-08 CP: 1.00D+00 1.15D+00 1.07D+00 1.21D+00 9.77D-01 CP: 1.20D+00 1.21D+00 9.83D-01 E= -1559.44777903432 Delta-E= -0.000000000117 Rises=F Damp=F DIIS: error= 1.38D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1559.44777903432 IErMin= 9 ErrMin= 1.38D-07 ErrMax= 1.38D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.32D-11 BMatP= 3.41D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.723D-04 0.109D-02 0.426D-03-0.660D-02-0.140D-01-0.324D-01 Coeff-Com: 0.728D-01 0.247D+00 0.732D+00 Coeff: -0.723D-04 0.109D-02 0.426D-03-0.660D-02-0.140D-01-0.324D-01 Coeff: 0.728D-01 0.247D+00 0.732D+00 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=1.44D-08 MaxDP=9.99D-07 DE=-1.17D-10 OVMax= 3.33D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 7.03D-09 CP: 1.00D+00 1.15D+00 1.07D+00 1.21D+00 9.80D-01 CP: 1.22D+00 1.24D+00 1.08D+00 1.05D+00 E= -1559.44777903454 Delta-E= -0.000000000215 Rises=F Damp=F DIIS: error= 3.86D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1559.44777903454 IErMin=10 ErrMin= 3.86D-08 ErrMax= 3.86D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.99D-12 BMatP= 2.32D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.215D-04 0.150D-03 0.239D-03 0.500D-03-0.156D-02-0.121D-01 Coeff-Com: -0.231D-01 0.274D-01 0.306D+00 0.702D+00 Coeff: -0.215D-04 0.150D-03 0.239D-03 0.500D-03-0.156D-02-0.121D-01 Coeff: -0.231D-01 0.274D-01 0.306D+00 0.702D+00 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=4.47D-09 MaxDP=2.22D-07 DE=-2.15D-10 OVMax= 8.43D-07 Error on total polarization charges = 0.01177 SCF Done: E(RM062X) = -1559.44777903 A.U. after 10 cycles NFock= 10 Conv=0.45D-08 -V/T= 2.0037 KE= 1.553626949390D+03 PE=-8.763888628540D+03 EE= 3.098002242303D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.90 (included in total energy above) Leave Link 502 at Mon May 2 02:45:22 2016, MaxMem= 1073741824 cpu: 21351.4 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon May 2 02:45:22 2016, MaxMem= 1073741824 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: 1 937 NBasis= 937 NAE= 97 NBE= 97 NFC= 0 NFV= 0 NROrb= 937 NOA= 97 NOB= 97 NVA= 840 NVB= 840 **** Warning!!: The largest alpha MO coefficient is 0.42161439D+02 Leave Link 801 at Mon May 2 02:45:22 2016, MaxMem= 1073741824 cpu: 0.2 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Mon May 2 02:45:22 2016, MaxMem= 1073741824 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 Mon May 2 02:45:22 2016, MaxMem= 1073741824 cpu: 1.3 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Mon May 2 02:45:22 2016, MaxMem= 1073741824 cpu: 0.2 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Mon May 2 02:45:22 2016, MaxMem= 1073741824 cpu: 0.1 (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= 72010 NPrTT= 221433 LenC2= 62606 LenP2D= 133669. 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 = 270 Leave Link 701 at Mon May 2 02:46:21 2016, MaxMem= 1073741824 cpu: 234.8 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon May 2 02:46:21 2016, MaxMem= 1073741824 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 Mon May 2 03:06:47 2016, MaxMem= 1073741824 cpu: 4897.2 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 5.20327989D-01 2.49268220D-02 6.45961071D-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 -0.001401420 0.001388377 0.000474119 2 6 -0.000644282 0.000245596 0.000089976 3 6 -0.000311540 0.000250433 -0.000047910 4 6 -0.000769527 0.000134149 -0.000107094 5 6 -0.000281020 0.000255708 -0.000183265 6 6 -0.000575588 0.000278954 -0.000229698 7 6 -0.000354884 0.000286683 -0.000265041 8 8 0.000806760 -0.000825709 0.000004322 9 14 0.000646483 -0.000544894 -0.000329150 10 1 0.000128402 0.000027627 -0.000155695 11 6 -0.002758422 -0.001474680 -0.003237316 12 6 0.001659889 0.000756273 0.001066283 13 6 -0.000045229 -0.000422793 -0.000036670 14 6 0.000044118 -0.000461815 0.000064478 15 6 -0.000052514 -0.000295952 -0.000000071 16 6 0.000151501 -0.000327823 0.000174649 17 6 0.000051778 -0.000138246 0.000099655 18 6 0.000167908 -0.000145606 0.000196805 19 1 -0.000015052 0.000030322 0.000005932 20 1 -0.000005928 0.000019461 0.000017031 21 1 -0.000029483 0.000023889 -0.000007114 22 1 -0.000008083 0.000000673 0.000003033 23 1 -0.000017448 0.000011309 -0.000016050 24 1 -0.000118543 0.000023345 -0.000074614 25 1 -0.000124131 -0.000053693 -0.000033386 26 6 0.003458862 -0.000567673 0.001475484 27 6 0.006027065 0.001143603 0.002376500 28 1 0.000033715 -0.000028097 0.000019369 29 1 0.000003075 -0.000007071 0.000022305 30 1 0.000061443 -0.000014376 0.000022489 31 1 0.000185371 0.000275295 -0.000108779 32 1 -0.002861654 0.002060503 -0.000084357 33 1 -0.004200418 0.001816738 -0.000405141 34 1 -0.001668077 0.000699824 0.000407247 35 1 0.001871505 0.000051906 0.001950260 36 1 0.000023171 -0.000019342 0.000021410 37 1 0.000040583 -0.000021055 0.000014387 38 6 0.000176017 -0.000086700 -0.000129850 39 6 0.000179731 -0.000015729 -0.000012963 40 6 0.000102927 -0.000094575 -0.000284977 41 6 0.000155793 0.000026101 -0.000046058 42 1 -0.000013670 -0.000001627 0.000005489 43 6 0.000115443 -0.000021610 -0.000280315 44 1 -0.000021505 -0.000008189 0.000015774 45 6 0.000133311 0.000026888 -0.000152934 46 1 -0.000013567 -0.000008083 0.000014442 47 1 -0.000017684 -0.000006777 0.000017888 48 1 -0.000015795 -0.000005808 0.000017285 49 1 -0.000000984 0.000019402 0.000016165 50 1 0.000101593 -0.004255137 -0.002364333 ------------------------------------------------------------------- Cartesian Forces: Max 0.006027065 RMS 0.001033691 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Mon May 2 03:06:47 2016, MaxMem= 1073741824 cpu: 0.2 (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 0.303017 1.760469 -0.107329 2 6 1.771708 0.799362 0.403669 3 6 2.118155 0.656624 1.744409 4 6 2.518740 0.120730 -0.557161 5 6 3.194503 -0.137600 2.117117 6 6 3.595189 -0.672363 -0.187282 7 6 3.936773 -0.801959 1.152055 8 8 -0.323159 0.772807 -1.373796 9 14 -1.183768 -0.623147 -1.354300 10 1 -0.715494 1.176719 0.706397 11 6 0.890406 2.935931 -1.470344 12 6 0.286629 3.224284 1.083353 13 6 -0.113229 -2.017762 -0.731704 14 6 0.530744 -2.864080 -1.634901 15 6 0.188758 -2.148486 0.627299 16 6 1.451361 -3.809532 -1.200672 17 6 1.109164 -3.086857 1.067350 18 6 1.742661 -3.918012 0.150877 19 1 0.315885 -2.782787 -2.695326 20 1 -0.292976 -1.498758 1.352166 21 1 1.941639 -4.459069 -1.915272 22 1 1.339802 -3.167405 2.122300 23 1 2.464110 -4.649783 0.492925 24 1 -0.745396 3.596071 1.047127 25 1 0.459668 2.901115 2.110416 26 6 0.985840 4.356728 -0.938262 27 6 1.242255 4.277453 0.571161 28 1 4.772475 -1.425939 1.442063 29 1 1.539257 1.150729 2.513960 30 1 2.237224 0.191480 -1.601406 31 1 1.760861 4.929023 -1.448283 32 1 0.041033 4.868520 -1.109313 33 1 2.279706 3.949038 0.748135 34 1 1.869652 2.551609 -1.775885 35 1 0.229318 2.848508 -2.332591 36 1 3.447756 -0.239438 3.164755 37 1 4.157979 -1.200244 -0.946471 38 6 -2.725545 -0.452819 -0.298975 39 6 -3.298795 -1.566562 0.318714 40 6 -3.364088 0.781121 -0.144526 41 6 -4.465660 -1.454457 1.064487 42 1 -2.824050 -2.537617 0.224237 43 6 -4.528088 0.901251 0.600450 44 1 -2.941896 1.665953 -0.610636 45 6 -5.080933 -0.219430 1.207197 46 1 -4.891673 -2.330720 1.536854 47 1 -5.004954 1.867389 0.709019 48 1 -5.988649 -0.128223 1.790346 49 1 -1.548507 -0.920628 -2.756678 50 1 1.120837 5.255255 1.056764 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.35717 NET REACTION COORDINATE UP TO THIS POINT = 5.08124 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. Point Number 15 in REVERSE 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 Mon May 2 03:06:48 2016, MaxMem= 1073741824 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 0.297487 1.765725 -0.105803 2 6 0 1.764842 0.801333 0.403848 3 6 0 2.114437 0.659643 1.744074 4 6 0 2.510994 0.122268 -0.557672 5 6 0 3.191276 -0.134714 2.115449 6 6 0 3.589203 -0.669132 -0.189246 7 6 0 3.932793 -0.798627 1.149626 8 8 0 -0.317201 0.765617 -1.374337 9 14 0 -1.181272 -0.626185 -1.355895 10 1 0 -0.734845 1.196242 0.697497 11 6 0 0.867068 2.940227 -1.473162 12 6 0 0.302722 3.226824 1.090668 13 6 0 -0.113615 -2.022423 -0.731856 14 6 0 0.531429 -2.868828 -1.634102 15 6 0 0.188278 -2.151492 0.627310 16 6 0 1.453113 -3.812765 -1.198815 17 6 0 1.109792 -3.088256 1.068480 18 6 0 1.744492 -3.919468 0.152878 19 1 0 0.316485 -2.788702 -2.694611 20 1 0 -0.294453 -1.501765 1.351624 21 1 0 1.943960 -4.462642 -1.912691 22 1 0 1.340255 -3.167553 2.123585 23 1 0 2.466701 -4.650075 0.495758 24 1 0 -0.726466 3.610148 1.056602 25 1 0 0.474265 2.903909 2.117857 26 6 0 0.994451 4.359145 -0.933352 27 6 0 1.262695 4.273637 0.574077 28 1 0 4.769256 -1.422190 1.438594 29 1 0 1.537820 1.154444 2.514803 30 1 0 2.227486 0.190982 -1.601426 31 1 0 1.772971 4.922451 -1.449150 32 1 0 0.050890 4.897449 -1.087511 33 1 0 2.291081 3.959027 0.753026 34 1 0 1.833918 2.544705 -1.798019 35 1 0 0.194194 2.862015 -2.321438 36 1 0 3.445781 -0.236470 3.162830 37 1 0 4.151558 -1.196578 -0.949112 38 6 0 -2.723698 -0.454001 -0.300545 39 6 0 -3.296909 -1.567119 0.318415 40 6 0 -3.363197 0.779748 -0.147723 41 6 0 -4.464041 -1.454662 1.063803 42 1 0 -2.821986 -2.538227 0.225199 43 6 0 -4.527216 0.900431 0.597186 44 1 0 -2.941820 1.664173 -0.615323 45 6 0 -5.079728 -0.219709 1.205274 46 1 0 -4.889892 -2.330612 1.536998 47 1 0 -5.004634 1.866464 0.704399 48 1 0 -5.987555 -0.128219 1.788259 49 1 0 -1.547574 -0.925274 -2.757687 50 1 0 1.131016 5.241892 1.047926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.828367 0.000000 3 C 2.819002 1.392299 0.000000 4 C 2.793699 1.393699 2.396678 0.000000 5 C 4.113349 2.416708 1.388706 2.770271 0.000000 6 C 4.095227 2.417090 2.770976 1.387295 2.399077 7 C 4.622494 2.795723 2.405481 2.405083 1.386882 8 O 1.728362 2.738269 3.955828 3.013225 5.029772 9 Si 3.077449 3.716732 4.703708 3.850997 5.604548 10 H 1.426644 2.547669 3.082478 3.642025 4.381376 11 C 1.890383 2.983963 4.136133 3.388438 5.266435 12 C 1.888486 2.914193 3.209309 4.151116 4.549050 13 C 3.861478 3.576594 4.276439 3.393908 4.753199 14 C 4.885643 4.375458 5.134988 3.744868 5.348766 15 C 3.986724 3.354797 3.586047 3.459650 3.911514 16 C 5.800835 4.894447 5.394477 4.124883 5.247249 17 C 5.059635 3.999966 3.938590 3.862021 3.761932 18 C 5.872151 4.727511 4.861792 4.174690 4.502136 19 H 5.238806 4.958482 5.901326 4.225650 6.200383 20 H 3.626428 3.231599 3.260131 3.762104 3.821329 21 H 6.690909 5.753944 6.295935 4.814457 6.042571 22 H 5.513145 4.346242 3.923113 4.402578 3.553091 23 H 6.799254 5.497172 5.465848 4.887426 4.851483 24 H 2.408643 3.810793 4.153170 5.025171 5.522124 25 H 2.504272 3.004037 2.804747 4.363973 4.076198 26 C 2.810057 3.878096 4.702052 4.515769 5.857986 27 C 2.771910 3.512552 3.892982 4.480287 5.052604 28 H 5.704795 3.878306 3.387538 3.386764 2.146101 29 H 2.963051 2.152291 1.082284 3.384164 2.134321 30 H 2.905442 2.146554 3.380058 1.083753 3.853587 31 H 3.734508 4.518548 5.337116 4.937729 6.347667 32 H 3.291239 4.684010 5.498645 5.397703 6.741190 33 H 3.085867 3.220230 3.449537 4.060420 4.407410 34 H 2.414751 2.809330 4.022259 2.804477 4.933248 35 H 2.474178 3.760390 5.006612 3.998081 6.135866 36 H 4.960292 3.393312 2.142046 3.852876 1.082651 37 H 4.933586 3.393902 3.853398 2.141034 3.382490 38 C 3.754020 4.713705 5.369191 5.272589 6.397334 39 C 4.920111 5.589113 6.022760 6.111734 6.883143 40 C 3.791374 5.157662 5.796361 5.925070 6.994233 41 C 5.866091 6.657630 6.943301 7.332599 7.839139 42 H 5.325850 5.676581 6.074671 6.010973 6.746054 43 C 4.951837 6.295807 6.744248 7.174653 7.934215 44 H 3.280706 4.892429 5.669353 5.666919 6.950393 45 C 5.880077 6.966559 7.267707 7.800256 8.321366 46 H 6.810849 7.441679 7.618735 8.073250 8.394155 47 H 5.364612 6.859347 7.295102 7.817910 8.553871 48 H 6.832002 7.929711 8.140329 8.819948 9.184663 49 H 4.204547 4.893728 6.015658 4.733855 6.843182 50 H 3.756275 4.531570 4.738010 5.540112 5.855951 6 7 8 9 10 6 C 0.000000 7 C 1.388308 0.000000 8 O 4.327001 5.184563 0.000000 9 Si 4.911247 5.697459 1.638314 0.000000 10 H 4.792007 5.096152 2.156933 2.781538 0.000000 11 C 4.699568 5.500611 2.478142 4.114455 3.212378 12 C 5.255246 5.420807 3.538091 4.799332 2.313956 13 C 3.979533 4.627210 2.868344 1.865153 3.576140 14 C 4.034384 4.858410 3.741235 2.835523 4.854338 15 C 3.798742 4.015526 3.573741 2.852251 3.473385 16 C 3.932497 4.555108 4.911863 4.137505 5.785612 17 C 3.685311 3.635701 4.780795 4.145885 4.679448 18 C 3.752957 3.939773 5.341627 4.656415 5.710885 19 H 4.634664 5.640588 3.844199 2.951596 5.337740 20 H 4.260321 4.290083 3.545758 2.980563 2.810884 21 H 4.479710 5.172837 5.721657 4.979508 6.783218 22 H 4.080325 3.644401 5.518373 4.992338 5.038102 23 H 4.192510 4.172603 6.370014 5.738294 6.668584 24 H 6.203981 6.415189 3.764082 4.896274 2.440485 25 H 5.271830 5.158262 4.170627 5.222004 2.528932 26 C 5.707013 6.290887 3.850758 5.455806 3.956525 27 C 5.516001 5.760950 4.312608 5.805689 3.670935 28 H 2.146970 1.082591 6.210565 6.622053 6.140077 29 H 3.852984 3.378475 4.326396 5.054346 2.910216 30 H 2.142037 3.384625 2.618626 3.513926 3.882138 31 H 6.012642 6.644486 4.653352 6.286780 4.978139 32 H 6.656829 7.247015 4.158100 5.665755 4.183607 33 H 4.898250 5.048542 4.639684 6.126087 4.097840 34 H 3.999741 4.926637 2.823467 4.397884 3.826813 35 H 5.342409 6.278989 2.356568 3.871914 3.570978 36 H 3.382924 2.146204 5.979137 6.479226 5.060451 37 H 1.082515 2.147307 4.899064 5.378652 5.684527 38 C 6.317546 6.821336 2.903743 1.876829 2.770365 39 C 6.962947 7.317791 4.145567 2.857374 3.787352 40 C 7.101890 7.576664 3.283728 2.863061 2.792149 41 C 8.187914 8.422860 5.298156 4.161477 4.590030 42 H 6.690936 7.036179 4.443855 2.974509 4.304123 43 C 8.304111 8.646603 4.650732 4.164183 3.805212 44 H 6.948389 7.512704 2.876131 2.982233 2.610209 45 C 8.791873 9.031266 5.505173 4.682175 4.597908 46 H 8.811100 8.963079 6.242756 5.002775 5.514333 47 H 9.004548 9.336945 5.244525 5.007615 4.322076 48 H 9.793743 9.963463 6.553920 5.764896 5.525841 49 H 5.748824 6.731831 2.507307 1.479409 4.135172 50 H 6.520237 6.659442 5.291666 6.749767 4.468951 11 12 13 14 15 11 C 0.000000 12 C 2.640804 0.000000 13 C 5.112648 5.572210 0.000000 14 C 5.820968 6.680842 1.395181 0.000000 15 C 5.549625 5.399452 1.398260 2.397146 0.000000 16 C 6.783923 7.491391 2.424461 1.389242 2.773873 17 C 6.546867 6.366481 2.423620 2.772472 1.386126 18 C 7.104174 7.350349 2.798945 2.401804 2.402629 19 H 5.883511 7.107396 2.150483 1.085035 3.384913 20 H 5.390718 4.773287 2.155152 3.386075 1.086188 21 H 7.493687 8.416752 3.403330 2.147812 3.856869 22 H 7.103905 6.559836 3.402735 3.855340 2.144357 23 H 8.003009 8.190376 3.881961 3.384439 3.383997 24 H 3.063960 1.098784 5.941382 7.127364 5.849576 25 H 3.612621 1.090330 5.721470 6.885126 5.278314 26 C 1.523466 2.420185 6.480186 7.276608 6.743439 27 C 2.475013 1.511368 6.575717 7.511698 6.514559 28 H 6.537284 6.456339 5.377134 5.430783 4.709079 29 H 4.420724 2.801498 4.833273 5.866256 4.038949 30 H 3.070103 4.490926 3.337075 3.498588 3.822671 31 H 2.179552 3.389315 7.232219 7.891746 7.540796 32 H 2.155363 2.756604 6.930958 7.800303 7.255829 33 H 2.832257 2.145622 6.615525 7.444082 6.463437 34 H 1.093969 3.339814 5.078212 5.570429 5.535758 35 H 1.085563 3.433267 5.145800 5.781758 5.816391 36 H 6.183331 5.115377 5.570234 6.199460 4.550548 37 H 5.308075 6.208118 4.349818 4.046105 4.370876 38 C 5.078327 4.964187 3.075469 4.266803 3.495997 39 C 6.392544 6.044469 3.382858 4.490316 3.547314 40 C 4.931490 4.578291 4.330491 5.539814 4.669670 41 C 7.360160 6.681247 4.740565 5.850921 4.724423 42 H 6.819604 6.614276 2.918438 3.848596 3.061527 43 C 6.127430 5.383672 5.457958 6.691476 5.617030 44 H 4.107533 3.984888 4.647936 5.800815 5.089297 45 C 7.247316 6.392377 5.627124 6.823853 5.640719 46 H 8.365727 7.618893 5.296744 6.303671 5.162114 47 H 6.353866 5.492523 6.411578 7.651115 6.566297 48 H 8.187678 7.163137 6.666495 7.856248 6.601693 49 H 4.735250 5.955950 2.713662 3.059754 3.996873 50 H 3.423918 2.179082 7.582018 8.563676 7.465105 16 17 18 19 20 16 C 0.000000 17 C 2.404872 0.000000 18 C 1.386853 1.389995 0.000000 19 H 2.139634 3.857451 3.380241 0.000000 20 H 3.859980 2.137528 3.382244 4.289694 0.000000 21 H 1.083000 3.387057 2.145087 2.462143 4.942978 22 H 3.386352 1.082889 2.147666 4.940309 2.458260 23 H 2.144768 2.146740 1.083024 4.273944 4.274147 24 H 8.058356 6.945545 7.976055 7.490302 5.138611 25 H 7.554612 6.116464 7.213397 7.455908 4.537401 26 C 8.189075 7.712614 8.383190 7.392792 6.421266 27 C 8.280658 7.380059 8.218059 7.839404 6.031961 28 H 4.864934 4.037876 4.127792 6.227191 5.065081 29 H 6.202524 4.502840 5.600535 6.646658 3.430110 30 H 4.097772 4.373904 4.495182 3.704793 4.236280 31 H 8.744654 8.423164 8.985924 7.945716 7.306786 32 H 8.823063 8.339128 9.063381 7.856858 6.857009 33 H 8.056836 7.152562 7.920203 7.830522 6.071536 34 H 6.396989 6.361715 6.752742 5.617090 5.551948 35 H 6.884609 6.909095 7.383371 5.664346 5.724748 36 H 5.982019 4.239791 5.051601 7.114492 4.344051 37 H 3.766747 4.111139 3.797693 4.504376 5.015330 38 C 5.434513 4.848625 5.672721 4.519413 3.119087 39 C 5.468786 4.721807 5.565668 4.860782 3.175931 40 C 6.737418 6.037237 6.947048 5.723681 4.107376 41 C 6.759645 5.808293 6.741731 6.225654 4.179776 42 H 4.682813 4.058637 4.771350 4.293953 2.954913 43 C 7.823309 6.921531 7.922320 6.921493 4.925039 44 H 7.046470 6.468100 7.329985 5.896446 4.571717 45 C 7.833754 6.823300 7.833628 7.136382 4.956203 46 H 7.065066 6.065454 6.960984 6.724784 4.673265 47 H 8.807858 7.878325 8.906845 7.844625 5.826635 48 H 8.823946 7.723485 8.765419 8.180172 5.872707 49 H 4.446550 5.136111 5.317356 2.636485 4.334639 50 H 9.334795 8.330200 9.225398 8.897217 6.899355 21 22 23 24 25 21 H 0.000000 22 H 4.281733 0.000000 23 H 2.471642 2.473170 0.000000 24 H 9.006542 7.165683 8.873677 0.000000 25 H 8.524752 6.132913 7.978952 1.751225 0.000000 26 C 8.926622 8.131151 9.239909 2.735410 3.420261 27 C 9.108825 7.601203 9.004909 2.151700 2.209307 28 H 5.334581 3.908140 4.075530 7.461455 6.133799 29 H 7.163750 4.344162 6.215449 3.644698 2.085508 30 H 4.672632 5.093392 5.281216 5.242293 4.926137 31 H 9.398089 8.854368 9.792710 3.774668 4.299383 32 H 9.585193 8.775981 9.974873 2.618902 3.798399 33 H 8.840308 7.319196 8.614735 3.052780 2.505366 34 H 7.009149 6.946406 7.578039 3.979899 4.160741 35 H 7.541841 7.578085 8.338608 3.580289 4.448318 36 H 6.773249 3.755598 5.248978 6.053124 4.447905 37 H 4.058219 4.607562 4.105244 7.136009 6.304188 38 C 6.360444 5.454858 6.721709 4.727376 5.229836 39 C 6.389725 5.227171 6.538751 5.827193 6.119627 40 C 7.665747 6.546945 7.992794 4.051408 4.936702 41 C 7.679188 6.143858 7.653008 6.294586 6.670460 42 H 5.566703 4.617810 5.701168 6.548660 6.638092 43 C 8.771439 7.301069 8.929349 4.690344 5.598319 44 H 7.943038 7.013084 8.387867 3.389682 4.547181 45 C 8.778176 7.123851 8.779530 5.800068 6.437129 46 H 7.946535 6.313421 7.783543 7.270317 7.517432 47 H 9.756521 8.222715 9.916131 4.633271 5.752607 48 H 9.766943 7.940201 9.674305 6.495365 7.145457 49 H 5.041606 6.098703 6.369729 5.982731 6.520844 50 H 10.178610 8.480541 9.996997 2.472429 2.653721 26 27 28 29 30 26 C 0.000000 27 C 1.533495 0.000000 28 H 7.300624 6.744316 0.000000 29 H 4.738685 3.683948 4.270767 0.000000 30 H 4.397758 4.725643 4.278392 4.283368 0.000000 31 H 1.090621 2.185129 7.587572 5.474130 4.755688 32 H 1.097198 2.149066 8.281426 5.403491 5.210807 33 H 2.164536 1.090220 5.963962 3.396607 4.443607 34 H 2.178198 2.990374 5.901536 4.541028 2.394484 35 H 2.192849 3.393873 7.309134 5.301920 3.433236 36 H 6.626265 5.639908 2.475987 2.448447 4.936100 37 H 6.390120 6.370941 2.476609 4.935346 2.460262 38 C 6.114854 6.245546 7.752829 5.354794 5.159701 39 C 7.423159 7.414161 8.144865 5.967046 6.107016 40 C 5.693715 5.841843 8.573315 5.590118 5.806516 41 C 8.220956 8.114724 9.240958 6.703371 7.388378 42 H 7.967507 7.950335 7.768193 6.155162 6.023480 43 C 6.692836 6.700904 9.619092 6.366038 7.138852 44 H 4.781029 5.089393 8.555986 5.488596 5.464834 45 C 7.901599 7.798390 9.924862 6.884410 7.838469 46 H 9.245591 9.077315 9.702271 7.376801 8.177114 47 H 6.699605 6.714974 10.338434 6.825558 7.773521 48 H 8.734530 8.568355 10.840001 7.668400 8.892623 49 H 6.141268 6.784315 7.599871 6.453219 4.102931 50 H 2.173329 1.085998 7.602591 4.361702 5.808012 31 32 33 34 35 31 H 0.000000 32 H 1.759821 0.000000 33 H 2.458903 3.047403 0.000000 34 H 2.403976 3.036349 2.952479 0.000000 35 H 2.738397 2.384554 3.879780 1.750242 0.000000 36 H 7.119207 7.479826 4.974201 5.911265 7.088767 37 H 6.584089 7.346550 5.739243 4.482109 5.832340 38 C 7.102503 6.079117 6.762605 5.657431 4.857372 39 C 8.422736 7.414514 7.871010 6.907370 6.226865 40 C 6.725765 5.430898 6.549047 5.731365 4.660032 41 C 9.267298 8.084681 8.662348 7.990572 7.196716 42 H 8.920694 8.078731 8.284706 7.183804 6.689194 43 C 7.749612 6.306616 7.474521 6.993187 5.887095 44 H 5.791450 4.430953 5.875541 4.998177 3.765665 45 C 8.969239 7.600356 8.484997 8.028714 7.053295 46 H 10.291634 9.140253 9.578127 8.949897 8.227930 47 H 7.740333 6.160855 7.590035 7.313542 6.097099 48 H 9.808968 8.366015 9.290484 9.010069 8.002820 49 H 6.850852 6.264876 7.135599 4.939251 4.191376 50 H 2.597988 2.417727 1.754554 3.983502 4.230137 36 37 38 39 40 36 H 0.000000 37 H 4.281121 0.000000 38 C 7.078470 6.945588 0.000000 39 C 7.438090 7.564627 1.396680 0.000000 40 C 7.639020 7.811506 1.398016 2.393630 0.000000 41 C 8.273765 8.851383 2.427254 1.389406 2.769881 42 H 7.294701 7.197871 2.151759 1.085030 3.382445 43 C 8.452440 9.061435 2.427568 2.771313 1.387226 44 H 7.660830 7.655803 2.152515 3.382189 1.085548 45 C 8.747376 9.529548 2.805933 2.404263 2.403330 46 H 8.747125 9.445347 3.404501 2.146034 3.852716 47 H 9.048520 9.795518 3.405457 3.854193 2.145083 48 H 9.533571 10.556334 3.888701 3.386805 3.385216 49 H 7.775638 5.985370 2.764582 3.596462 3.607699 50 H 6.312163 7.386862 7.008594 8.154835 6.445018 41 42 43 44 45 41 C 0.000000 42 H 2.138625 0.000000 43 C 2.401705 3.856235 0.000000 44 H 3.855354 4.287307 2.137045 0.000000 45 C 1.387153 3.381341 1.389156 3.381455 0.000000 46 H 1.082843 2.457672 3.384438 4.938195 2.145225 47 H 3.383976 4.939118 1.082886 2.457192 2.146773 48 H 2.146015 4.274590 2.146943 4.273918 1.082770 49 H 4.836302 3.622617 4.844238 3.638527 5.355277 50 H 8.726325 8.765464 7.146120 5.670490 8.272072 46 47 48 49 50 46 H 0.000000 47 H 4.280401 0.000000 48 H 2.473566 2.473792 0.000000 49 H 5.620532 5.633037 6.404244 0.000000 50 H 9.686760 7.011257 8.947639 7.726025 0.000000 Symmetry turned off by external request. Stoichiometry C22H25OPSi Framework group C1[X(C22H25OPSi)] Deg. of freedom 144 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2278489 0.1964384 0.1288501 Leave Link 202 at Mon May 2 03:06:48 2016, MaxMem= 1073741824 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. 937 basis functions, 1511 primitive gaussians, 1062 cartesian basis functions 97 alpha electrons 97 beta electrons nuclear repulsion energy 2552.7975167309 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= 50 NActive= 50 NUniq= 50 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= -0.0044304289 Hartrees. Nuclear repulsion after empirical dispersion term = 2552.7930863021 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= 50. 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 : 1,4-Dioxane, Eps= 2.079130 Eps(inf)= 1.922800 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 50 GePol: Total number of spheres = 50 GePol: Number of exposed spheres = 49 ( 98.00%) GePol: Number of points = 3807 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.47D-11 GePol: Maximum weight of points = 0.20664 GePol: Number of points with low weight = 251 GePol: Fraction of low-weight points (<1% of avg) = 6.59% GePol: Cavity surface area = 408.825 Ang**2 GePol: Cavity volume = 526.000 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0093919889 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2552.7836943132 Hartrees. Leave Link 301 at Mon May 2 03:06:48 2016, MaxMem= 1073741824 cpu: 0.5 (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= 72010 NPrTT= 221433 LenC2= 62598 LenP2D= 133675. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 937 RedAO= T EigKep= 5.86D-06 NBF= 937 NBsUse= 937 1.00D-06 EigRej= -1.00D+00 NBFU= 937 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= 1041 1041 1041 1041 1042 MxSgAt= 50 MxSgA2= 50. Leave Link 302 at Mon May 2 03:06:53 2016, MaxMem= 1073741824 cpu: 18.9 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon May 2 03:06:54 2016, MaxMem= 1073741824 cpu: 1.3 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "red1_m1IRC2r_H25C22OSiP_m062xdef2tzvp_373diosmd.chk" B after Tr= -0.000097 0.000240 0.000005 Rot= 1.000000 -0.000005 -0.000028 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= -1558.86568889108 Leave Link 401 at Mon May 2 03:07:19 2016, MaxMem= 1073741824 cpu: 99.8 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 3402318 IEndB= 3402318 NGot= 1073741824 MDV= 1071472637 LenX= 1071472637 LenY= 1070343731 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= 43479747. Iteration 1 A*A^-1 deviation from unit magnitude is 8.77D-15 for 2978. Iteration 1 A*A^-1 deviation from orthogonality is 1.37D-14 for 2957 2857. Iteration 1 A^-1*A deviation from unit magnitude is 9.10D-15 for 1909. Iteration 1 A^-1*A deviation from orthogonality is 1.01D-13 for 2358 2354. E= -1559.44770188027 DIIS: error= 4.50D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1559.44770188027 IErMin= 1 ErrMin= 4.50D-04 ErrMax= 4.50D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.66D-04 BMatP= 3.66D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.50D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.683 Goal= None Shift= 0.000 RMSDP=3.97D-05 MaxDP=2.04D-03 OVMax= 7.05D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 3.97D-05 CP: 1.00D+00 E= -1559.44819549183 Delta-E= -0.000493611557 Rises=F Damp=F DIIS: error= 1.17D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1559.44819549183 IErMin= 2 ErrMin= 1.17D-04 ErrMax= 1.17D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.30D-05 BMatP= 3.66D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.17D-03 Coeff-Com: -0.341D-02 0.100D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.340D-02 0.100D+01 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=9.78D-06 MaxDP=9.32D-04 DE=-4.94D-04 OVMax= 2.51D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 9.23D-06 CP: 1.00D+00 1.08D+00 E= -1559.44821995328 Delta-E= -0.000024461457 Rises=F Damp=F DIIS: error= 1.12D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1559.44821995328 IErMin= 3 ErrMin= 1.12D-04 ErrMax= 1.12D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-05 BMatP= 2.30D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.12D-03 Coeff-Com: -0.584D-01 0.446D+00 0.613D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.584D-01 0.445D+00 0.613D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=3.71D-06 MaxDP=4.26D-04 DE=-2.45D-05 OVMax= 7.08D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 3.50D-06 CP: 1.00D+00 1.11D+00 9.55D-01 E= -1559.44823277788 Delta-E= -0.000012824599 Rises=F Damp=F DIIS: error= 1.25D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1559.44823277788 IErMin= 4 ErrMin= 1.25D-05 ErrMax= 1.25D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.76D-07 BMatP= 1.33D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.107D-01 0.140D-01 0.121D+00 0.876D+00 Coeff: -0.107D-01 0.140D-01 0.121D+00 0.876D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=1.87D-06 MaxDP=1.26D-04 DE=-1.28D-05 OVMax= 4.88D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 1.48D-06 CP: 1.00D+00 1.12D+00 1.07D+00 1.05D+00 E= -1559.44823322631 Delta-E= -0.000000448432 Rises=F Damp=F DIIS: error= 1.22D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1559.44823322631 IErMin= 5 ErrMin= 1.22D-05 ErrMax= 1.22D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.21D-07 BMatP= 3.76D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.134D-04-0.401D-01 0.207D-02 0.501D+00 0.537D+00 Coeff: -0.134D-04-0.401D-01 0.207D-02 0.501D+00 0.537D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=8.43D-07 MaxDP=3.70D-05 DE=-4.48D-07 OVMax= 1.43D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 5.08D-07 CP: 1.00D+00 1.12D+00 1.09D+00 1.22D+00 8.34D-01 E= -1559.44823346439 Delta-E= -0.000000238074 Rises=F Damp=F DIIS: error= 2.51D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1559.44823346439 IErMin= 6 ErrMin= 2.51D-06 ErrMax= 2.51D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.15D-09 BMatP= 2.21D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.166D-02-0.172D-01-0.188D-01 0.457D-01 0.171D+00 0.818D+00 Coeff: 0.166D-02-0.172D-01-0.188D-01 0.457D-01 0.171D+00 0.818D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=3.58D-07 MaxDP=2.53D-05 DE=-2.38D-07 OVMax= 9.23D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.81D-07 CP: 1.00D+00 1.13D+00 1.11D+00 1.26D+00 9.45D-01 CP: 1.08D+00 E= -1559.44823348162 Delta-E= -0.000000017237 Rises=F Damp=F DIIS: error= 9.03D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1559.44823348162 IErMin= 7 ErrMin= 9.03D-07 ErrMax= 9.03D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-09 BMatP= 9.15D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.519D-03-0.911D-03-0.623D-02-0.382D-01-0.565D-02 0.246D+00 Coeff-Com: 0.804D+00 Coeff: 0.519D-03-0.911D-03-0.623D-02-0.382D-01-0.565D-02 0.246D+00 Coeff: 0.804D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=1.36D-07 MaxDP=1.05D-05 DE=-1.72D-08 OVMax= 3.41D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 5.84D-08 CP: 1.00D+00 1.13D+00 1.12D+00 1.28D+00 9.83D-01 CP: 1.23D+00 1.07D+00 E= -1559.44823348328 Delta-E= -0.000000001658 Rises=F Damp=F DIIS: error= 4.87D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1559.44823348328 IErMin= 8 ErrMin= 4.87D-07 ErrMax= 4.87D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.89D-10 BMatP= 1.09D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.195D-04 0.265D-02-0.961D-04-0.280D-01-0.329D-01-0.131D-01 Coeff-Com: 0.428D+00 0.643D+00 Coeff: -0.195D-04 0.265D-02-0.961D-04-0.280D-01-0.329D-01-0.131D-01 Coeff: 0.428D+00 0.643D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=5.17D-08 MaxDP=3.47D-06 DE=-1.66D-09 OVMax= 1.13D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 2.38D-08 CP: 1.00D+00 1.13D+00 1.12D+00 1.29D+00 9.99D-01 CP: 1.27D+00 1.19D+00 9.87D-01 E= -1559.44823348387 Delta-E= -0.000000000592 Rises=F Damp=F DIIS: error= 8.09D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1559.44823348387 IErMin= 9 ErrMin= 8.09D-08 ErrMax= 8.09D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.47D-11 BMatP= 3.89D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.628D-04 0.125D-02 0.602D-03-0.754D-02-0.131D-01-0.315D-01 Coeff-Com: 0.101D+00 0.268D+00 0.681D+00 Coeff: -0.628D-04 0.125D-02 0.602D-03-0.754D-02-0.131D-01-0.315D-01 Coeff: 0.101D+00 0.268D+00 0.681D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=1.30D-08 MaxDP=7.96D-07 DE=-5.92D-10 OVMax= 2.73D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 8.84D-09 CP: 1.00D+00 1.13D+00 1.12D+00 1.29D+00 1.00D+00 CP: 1.27D+00 1.22D+00 1.05D+00 9.43D-01 E= -1559.44823348368 Delta-E= 0.000000000190 Rises=F Damp=F DIIS: error= 3.28D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -1559.44823348387 IErMin=10 ErrMin= 3.28D-08 ErrMax= 3.28D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.26D-12 BMatP= 2.47D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.244D-04 0.230D-03 0.249D-03-0.166D-03-0.190D-02-0.116D-01 Coeff-Com: -0.634D-02 0.359D-01 0.261D+00 0.722D+00 Coeff: -0.244D-04 0.230D-03 0.249D-03-0.166D-03-0.190D-02-0.116D-01 Coeff: -0.634D-02 0.359D-01 0.261D+00 0.722D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=3.93D-09 MaxDP=2.60D-07 DE= 1.90D-10 OVMax= 6.39D-07 Error on total polarization charges = 0.01176 SCF Done: E(RM062X) = -1559.44823348 A.U. after 10 cycles NFock= 10 Conv=0.39D-08 -V/T= 2.0037 KE= 1.553647903102D+03 PE=-8.763874071775D+03 EE= 3.097994240876D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.89 (included in total energy above) Leave Link 502 at Mon May 2 04:36:20 2016, MaxMem= 1073741824 cpu: 21341.9 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon May 2 04:36:20 2016, MaxMem= 1073741824 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: 1 937 NBasis= 937 NAE= 97 NBE= 97 NFC= 0 NFV= 0 NROrb= 937 NOA= 97 NOB= 97 NVA= 840 NVB= 840 **** Warning!!: The largest alpha MO coefficient is 0.42957022D+02 Leave Link 801 at Mon May 2 04:36:20 2016, MaxMem= 1073741824 cpu: 0.2 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Mon May 2 04:36:20 2016, MaxMem= 1073741824 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 Mon May 2 04:36:21 2016, MaxMem= 1073741824 cpu: 1.3 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Mon May 2 04:36:21 2016, MaxMem= 1073741824 cpu: 0.1 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Mon May 2 04:36:21 2016, MaxMem= 1073741824 cpu: 0.2 (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= 72010 NPrTT= 221433 LenC2= 62598 LenP2D= 133675. 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 = 272 Leave Link 701 at Mon May 2 04:37:20 2016, MaxMem= 1073741824 cpu: 234.8 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon May 2 04:37:20 2016, MaxMem= 1073741824 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 Mon May 2 04:57:45 2016, MaxMem= 1073741824 cpu: 4897.0 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 5.31091546D-01 5.02302081D-02 6.49531958D-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 -0.001281353 0.001509418 0.000604601 2 6 -0.000588801 0.000057415 -0.000015709 3 6 -0.000338901 0.000264908 -0.000038361 4 6 -0.000722654 0.000082369 -0.000093562 5 6 -0.000301723 0.000268992 -0.000180623 6 6 -0.000574060 0.000269372 -0.000211405 7 6 -0.000374335 0.000285439 -0.000286801 8 8 0.000767355 -0.000824546 0.000110066 9 14 0.000529026 -0.000783439 -0.000373273 10 1 0.000177870 0.000226845 -0.000233806 11 6 -0.001181003 0.001111156 0.000331768 12 6 0.000817395 0.000125588 0.000383824 13 6 -0.000053626 -0.000460280 -0.000003902 14 6 0.000045039 -0.000488964 0.000084436 15 6 -0.000051426 -0.000308268 0.000013625 16 6 0.000139128 -0.000339550 0.000190201 17 6 0.000044394 -0.000144093 0.000107112 18 6 0.000152455 -0.000161372 0.000195579 19 1 0.000001145 0.000022864 0.000004811 20 1 0.000006301 -0.000005702 -0.000008399 21 1 -0.000004282 0.000019568 -0.000012343 22 1 -0.000001470 -0.000001258 -0.000008638 23 1 -0.000005087 0.000005618 -0.000016902 24 1 0.000538697 -0.000314340 -0.000013806 25 1 0.000042445 0.000028693 -0.000000624 26 6 -0.001192191 0.000884442 -0.000137978 27 6 -0.000821558 -0.001877846 -0.001619706 28 1 0.000000926 0.000004601 0.000000643 29 1 0.000012927 -0.000048672 -0.000031411 30 1 0.000028470 0.000014485 0.000051720 31 1 -0.000039521 -0.000139252 -0.000058828 32 1 0.001985327 -0.001396263 0.000086303 33 1 0.002576363 -0.001160161 0.000236451 34 1 -0.000721273 0.000315550 0.000276438 35 1 -0.000346011 0.000159216 -0.000022383 36 1 0.000002542 -0.000006336 -0.000001890 37 1 0.000009750 0.000007870 0.000009768 38 6 0.000177111 -0.000101414 -0.000136597 39 6 0.000184493 -0.000030756 0.000008621 40 6 0.000093019 -0.000112230 -0.000319281 41 6 0.000163530 0.000020172 -0.000026691 42 1 -0.000004062 0.000013849 -0.000002335 43 6 0.000090900 -0.000047226 -0.000302211 44 1 -0.000014361 -0.000003374 0.000010635 45 6 0.000136801 0.000024333 -0.000164768 46 1 0.000002337 0.000009418 -0.000002753 47 1 -0.000000136 -0.000006631 0.000013222 48 1 0.000001987 -0.000000310 0.000007855 49 1 -0.000009025 0.000016323 0.000006173 50 1 -0.000100874 0.003013781 0.001591137 ------------------------------------------------------------------- Cartesian Forces: Max 0.003013781 RMS 0.000574201 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Mon May 2 04:57:46 2016, MaxMem= 1073741824 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 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 0.297487 1.765725 -0.105803 2 6 1.764842 0.801333 0.403848 3 6 2.114437 0.659643 1.744074 4 6 2.510994 0.122268 -0.557672 5 6 3.191276 -0.134714 2.115449 6 6 3.589203 -0.669132 -0.189246 7 6 3.932793 -0.798627 1.149626 8 8 -0.317201 0.765617 -1.374337 9 14 -1.181272 -0.626185 -1.355895 10 1 -0.734845 1.196242 0.697497 11 6 0.867068 2.940227 -1.473162 12 6 0.302722 3.226824 1.090668 13 6 -0.113615 -2.022423 -0.731856 14 6 0.531429 -2.868828 -1.634102 15 6 0.188278 -2.151492 0.627310 16 6 1.453113 -3.812765 -1.198815 17 6 1.109792 -3.088256 1.068480 18 6 1.744492 -3.919468 0.152878 19 1 0.316485 -2.788702 -2.694611 20 1 -0.294453 -1.501765 1.351624 21 1 1.943960 -4.462642 -1.912691 22 1 1.340255 -3.167553 2.123585 23 1 2.466701 -4.650075 0.495758 24 1 -0.726466 3.610148 1.056602 25 1 0.474265 2.903909 2.117857 26 6 0.994451 4.359145 -0.933352 27 6 1.262695 4.273637 0.574077 28 1 4.769256 -1.422190 1.438594 29 1 1.537820 1.154444 2.514803 30 1 2.227486 0.190982 -1.601426 31 1 1.772971 4.922451 -1.449150 32 1 0.050890 4.897449 -1.087511 33 1 2.291081 3.959027 0.753026 34 1 1.833918 2.544705 -1.798019 35 1 0.194194 2.862015 -2.321438 36 1 3.445781 -0.236470 3.162830 37 1 4.151558 -1.196578 -0.949112 38 6 -2.723698 -0.454001 -0.300545 39 6 -3.296909 -1.567119 0.318415 40 6 -3.363197 0.779748 -0.147723 41 6 -4.464041 -1.454662 1.063803 42 1 -2.821986 -2.538227 0.225199 43 6 -4.527216 0.900431 0.597186 44 1 -2.941820 1.664173 -0.615323 45 6 -5.079728 -0.219709 1.205274 46 1 -4.889892 -2.330612 1.536998 47 1 -5.004634 1.866464 0.704399 48 1 -5.987555 -0.128219 1.788259 49 1 -1.547574 -0.925274 -2.757687 50 1 1.131016 5.241892 1.047926 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.34449 NET REACTION COORDINATE UP TO THIS POINT = 5.42573 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. Point Number 16 in REVERSE 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 Mon May 2 04:57:46 2016, MaxMem= 1073741824 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 0.292957 1.772386 -0.103604 2 6 0 1.757736 0.802539 0.403959 3 6 0 2.110268 0.661971 1.743579 4 6 0 2.502833 0.123371 -0.558461 5 6 0 3.187711 -0.132232 2.113532 6 6 0 3.582746 -0.666288 -0.191579 7 6 0 3.928386 -0.795550 1.146778 8 8 0 -0.309995 0.758157 -1.373837 9 14 0 -1.178225 -0.629713 -1.357668 10 1 0 -0.755869 1.222026 0.686733 11 6 0 0.844618 2.948783 -1.471949 12 6 0 0.317014 3.230521 1.097708 13 6 0 -0.114192 -2.028179 -0.731938 14 6 0 0.532097 -2.874662 -1.633097 15 6 0 0.187638 -2.155424 0.627397 16 6 0 1.454883 -3.816976 -1.196667 17 6 0 1.110314 -3.090447 1.069797 18 6 0 1.746250 -3.921812 0.155167 19 1 0 0.317653 -2.795363 -2.693750 20 1 0 -0.296041 -1.505619 1.351026 21 1 0 1.946927 -4.466660 -1.909888 22 1 0 1.340824 -3.168238 2.125008 23 1 0 2.469569 -4.650954 0.498812 24 1 0 -0.708285 3.618462 1.067375 25 1 0 0.492260 2.910617 2.125168 26 6 0 0.998264 4.363381 -0.929492 27 6 0 1.280617 4.270104 0.574642 28 1 0 4.765918 -1.418183 1.434544 29 1 0 1.535405 1.156938 2.515186 30 1 0 2.217228 0.191237 -1.601418 31 1 0 1.780988 4.914487 -1.453160 32 1 0 0.064593 4.908608 -1.076104 33 1 0 2.313101 3.934180 0.737212 34 1 0 1.796154 2.542186 -1.818807 35 1 0 0.148553 2.882489 -2.304752 36 1 0 3.443506 -0.233807 3.160599 37 1 0 4.144834 -1.192643 -0.952320 38 6 0 -2.721409 -0.455255 -0.302425 39 6 0 -3.294580 -1.567522 0.318209 40 6 0 -3.361959 0.778317 -0.151685 41 6 0 -4.461976 -1.454492 1.063153 42 1 0 -2.819375 -2.538616 0.226431 43 6 0 -4.525907 0.899798 0.593273 44 1 0 -2.941544 1.662221 -0.621097 45 6 0 -5.078035 -0.219575 1.203083 46 1 0 -4.887618 -2.330018 1.537290 47 1 0 -5.003685 1.865793 0.699060 48 1 0 -5.985819 -0.127611 1.786051 49 1 0 -1.546102 -0.929515 -2.759044 50 1 0 1.175309 5.245323 1.060923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.828606 0.000000 3 C 2.819171 1.392344 0.000000 4 C 2.794584 1.393804 2.396578 0.000000 5 C 4.113740 2.416871 1.388706 2.770187 0.000000 6 C 4.096045 2.417184 2.770794 1.387218 2.398918 7 C 4.623213 2.795960 2.405430 2.405090 1.386796 8 O 1.733696 2.727276 3.947810 2.996630 5.018812 9 Si 3.083363 3.711406 4.701103 3.841361 5.599831 10 H 1.423925 2.564009 3.105693 3.657416 4.406994 11 C 1.886957 2.993188 4.143790 3.401042 5.276211 12 C 1.889415 2.907243 3.198493 4.144283 4.536618 13 C 3.873612 3.578735 4.279407 3.392357 4.753302 14 C 4.898121 4.378766 5.138126 3.745243 5.348872 15 C 3.996641 3.356289 3.588883 3.458221 3.911820 16 C 5.812558 4.898331 5.397735 4.126965 5.247614 17 C 5.068736 4.002228 3.941387 3.862506 3.762445 18 C 5.882424 4.730911 4.864836 4.176744 4.502657 19 H 5.251075 4.961303 5.903940 4.225337 6.199956 20 H 3.634306 3.231489 3.262340 3.759447 3.821535 21 H 6.702535 5.757963 6.298997 4.817029 6.042741 22 H 5.520372 4.347746 3.925307 4.402949 3.553654 23 H 6.808806 5.500571 5.468612 4.890103 4.851999 24 H 2.404512 3.801422 4.140331 5.017000 5.508261 25 H 2.510521 3.001331 2.796421 4.360391 4.065036 26 C 2.809414 3.877433 4.699181 4.514320 5.853564 27 C 2.770214 3.504395 3.882442 4.469131 5.038427 28 H 5.705525 3.878514 3.387480 3.386740 2.146027 29 H 2.963194 2.152281 1.082052 3.384004 2.133869 30 H 2.906252 2.146243 3.379650 1.083483 3.853222 31 H 3.729389 4.511934 5.330240 4.927102 6.337943 32 H 3.291473 4.681573 5.492661 5.395504 6.733328 33 H 3.075924 3.197916 3.429471 4.029520 4.381199 34 H 2.407097 2.822859 4.040355 2.817541 4.955021 35 H 2.469461 3.775285 5.016773 4.025531 6.151931 36 H 4.960423 3.393362 2.141936 3.852772 1.082636 37 H 4.934437 3.393888 3.853170 2.140837 3.382307 38 C 3.753440 4.705716 5.364646 5.262420 6.392095 39 C 4.919688 5.581258 6.017865 6.102267 6.877742 40 C 3.787993 5.149816 5.792308 5.915252 6.989884 41 C 5.863740 6.649326 6.938068 7.323103 7.833861 42 H 5.327314 5.669637 6.070163 6.002344 6.740691 43 C 4.946563 6.287246 6.739331 7.164671 7.929449 44 H 3.277489 4.886003 5.666834 5.658023 6.947375 45 C 5.875618 6.957807 7.262298 7.790392 8.316195 46 H 6.808862 7.433578 7.613473 8.064122 8.388877 47 H 5.357929 6.850869 7.290304 7.808021 8.549374 48 H 6.826698 7.920732 8.134609 8.810047 9.179374 49 H 4.211148 4.890802 6.014606 4.727051 6.840076 50 H 3.767753 4.528704 4.727292 5.533455 5.837452 6 7 8 9 10 6 C 0.000000 7 C 1.388300 0.000000 8 O 4.310476 5.170239 0.000000 9 Si 4.901830 5.690099 1.637153 0.000000 10 H 4.812561 5.120987 2.158686 2.790501 0.000000 11 C 4.712263 5.512475 2.478224 4.112248 3.194238 12 C 5.245225 5.408665 3.551655 4.813109 2.313878 13 C 3.976693 4.625083 2.866015 1.865318 3.603916 14 C 4.032535 4.856458 3.738143 2.835641 4.880914 15 C 3.796709 4.014002 3.569528 2.851992 3.507263 16 C 3.932536 4.554006 4.906937 4.137370 5.816027 17 C 3.685177 3.635107 4.774974 4.145505 4.714531 18 C 3.753849 3.939356 5.335551 4.656086 5.744757 19 H 4.631916 5.637934 3.842345 2.951746 5.359060 20 H 4.257827 4.288554 3.542563 2.980349 2.844780 21 H 4.480102 5.171696 5.716621 4.979326 6.812393 22 H 4.080753 3.644456 5.512141 4.991869 5.073380 23 H 4.194444 4.172786 6.363275 5.737882 6.703033 24 H 6.193303 6.402229 3.781468 4.914130 2.426945 25 H 5.264282 5.147804 4.185658 5.239714 2.545243 26 C 5.702774 6.285785 3.860910 5.463646 3.944272 27 C 5.500441 5.744464 4.319766 5.812738 3.667508 28 H 2.146979 1.082562 6.195833 6.614452 6.166041 29 H 3.852575 3.378033 4.323081 5.055186 2.932136 30 H 2.141876 3.384433 2.600009 3.501782 3.890690 31 H 5.998580 6.631404 4.653340 6.285237 4.964781 32 H 6.651259 7.239304 4.177942 5.683034 4.167930 33 H 4.861991 5.014702 4.628636 6.116125 4.095962 34 H 4.016726 4.947888 2.795822 4.372702 3.812266 35 H 5.371498 6.303028 2.364245 3.872063 3.538940 36 H 3.382829 2.146192 5.969411 6.475483 5.086671 37 H 1.082459 2.147264 4.881474 5.368067 5.703859 38 C 6.308659 6.814379 2.904343 1.877601 2.766776 39 C 6.954834 7.311204 4.144822 2.857797 3.789781 40 C 7.093476 7.570482 3.287636 2.864548 2.773360 41 C 8.180046 8.416613 5.298460 4.162169 4.587010 42 H 6.683375 7.029766 4.441460 2.974333 4.314205 43 C 8.295713 8.640350 4.654406 4.165639 3.784937 44 H 6.940663 7.507461 2.882534 2.984090 2.584834 45 C 8.783721 9.024996 5.507330 4.683394 4.585406 46 H 8.803638 8.957066 6.242285 5.003141 5.514691 47 H 8.996191 9.330867 5.249236 5.009173 4.296338 48 H 9.785633 9.957222 6.556253 5.766111 5.512022 49 H 5.741624 6.726323 2.508983 1.479551 4.138475 50 H 6.504742 6.639199 5.316845 6.775305 4.478436 11 12 13 14 15 11 C 0.000000 12 C 2.638348 0.000000 13 C 5.122214 5.584575 0.000000 14 C 5.834050 6.691548 1.395102 0.000000 15 C 5.558039 5.407988 1.398244 2.397038 0.000000 16 C 6.798801 7.498408 2.424410 1.389230 2.773784 17 C 6.557694 6.370615 2.423650 2.772459 1.386116 18 C 7.117971 7.354384 2.798937 2.401786 2.402582 19 H 5.896244 7.119440 2.150294 1.085016 3.384737 20 H 5.395552 4.782366 2.155198 3.386012 1.086200 21 H 7.509704 8.423114 3.403229 2.147746 3.856777 22 H 7.113527 6.561071 3.402786 3.855331 2.144404 23 H 8.017503 8.192058 3.881947 3.384382 3.383993 24 H 3.050926 1.096658 5.956093 7.140852 5.859524 25 H 3.614535 1.090286 5.737818 6.898956 5.291586 26 C 1.522812 2.420127 6.490657 7.287087 6.750988 27 C 2.474777 1.510914 6.581870 7.515455 6.518036 28 H 6.549403 6.443341 5.374125 5.427429 4.706980 29 H 4.425510 2.791678 4.838384 5.871003 4.043756 30 H 3.082998 4.487019 3.334265 3.498629 3.820166 31 H 2.177415 3.389084 7.232737 7.890687 7.539968 32 H 2.146171 2.757744 6.947620 7.817167 7.267572 33 H 2.829813 2.146964 6.603021 7.426349 6.450808 34 H 1.091353 3.341813 5.071385 5.565480 5.535230 35 H 1.087411 3.424360 5.163084 5.808874 5.829202 36 H 6.192221 5.102160 5.570354 6.199189 4.550868 37 H 5.320981 6.198321 4.345802 4.042834 4.368278 38 C 5.066735 4.977684 3.075085 4.267261 3.495382 39 C 6.382369 6.055778 3.380811 4.489952 3.545006 40 C 4.914194 4.594467 4.331409 5.540985 4.670487 41 C 7.346802 6.692480 4.738638 5.850420 4.722298 42 H 6.813288 6.624123 2.914967 3.847485 3.057735 43 C 6.107865 5.398204 5.458247 6.692285 5.617210 44 H 4.088302 4.004006 4.650297 5.802899 5.091653 45 C 7.229945 6.404751 5.626286 6.824001 5.639702 46 H 8.353430 7.628960 5.293968 6.302484 5.159129 47 H 6.331571 5.507381 6.412325 7.652173 6.566974 48 H 8.169065 7.174717 6.665465 7.856213 6.600460 49 H 4.734273 5.970899 2.714146 3.061090 3.997086 50 H 3.434952 2.190308 7.601382 8.579372 7.478937 16 17 18 19 20 16 C 0.000000 17 C 2.404876 0.000000 18 C 1.386845 1.390011 0.000000 19 H 2.139683 3.857417 3.380252 0.000000 20 H 3.859903 2.137430 3.382162 4.289554 0.000000 21 H 1.082996 3.387094 2.145130 2.462155 4.942897 22 H 3.386355 1.082893 2.147678 4.940278 2.458186 23 H 2.144703 2.146806 1.083019 4.273922 4.274108 24 H 8.067895 6.951027 7.982018 7.505715 5.148457 25 H 7.564506 6.124424 7.220491 7.470653 4.552346 26 C 8.197447 7.718113 8.389303 7.404286 6.428153 27 C 8.280626 7.379152 8.215854 7.844138 6.037184 28 H 4.862143 4.036452 4.125938 6.223061 5.063403 29 H 6.206784 4.506676 5.604270 6.651061 3.434919 30 H 4.100094 4.373796 4.497175 3.704235 4.232347 31 H 8.741315 8.419862 8.981542 7.944947 7.307206 32 H 8.836474 8.347653 9.073054 7.876038 6.867556 33 H 8.034728 7.134612 7.897893 7.812813 6.064305 34 H 6.398631 6.367178 6.758871 5.607220 5.550661 35 H 6.914997 6.927375 7.409612 5.693673 5.728688 36 H 5.981596 4.239768 5.051206 7.113784 4.344683 37 H 3.765988 4.110830 3.798433 4.499844 5.012456 38 C 5.435278 4.848642 5.673304 4.520003 3.117623 39 C 5.469214 4.720941 5.565899 4.860835 3.172031 40 C 6.738745 6.038260 6.948321 5.724756 4.107841 41 C 6.759981 5.807479 6.741971 6.225520 4.176183 42 H 4.682809 4.056876 4.771084 4.293521 2.949409 43 C 7.824429 6.922147 7.923371 6.922341 4.924631 44 H 7.048508 6.470281 7.332082 5.898162 4.574185 45 C 7.834482 6.823148 7.834255 7.136766 4.954116 46 H 7.064905 6.063992 6.960767 6.724068 4.668717 47 H 8.809128 7.879260 8.908075 7.845646 5.826954 48 H 8.824515 7.723116 8.765879 8.180420 5.870411 49 H 4.447963 5.136750 5.318463 2.638037 4.334423 50 H 9.343455 8.336028 9.229450 8.915479 6.915508 21 22 23 24 25 21 H 0.000000 22 H 4.281781 0.000000 23 H 2.471630 2.473262 0.000000 24 H 9.015734 7.167757 8.877233 0.000000 25 H 8.533578 6.137796 7.983241 1.749651 0.000000 26 C 8.934806 8.134655 9.244622 2.730329 3.420163 27 C 9.107574 7.598434 9.000257 2.150152 2.207678 28 H 5.331524 3.907775 4.074264 7.447786 6.122060 29 H 7.167669 4.347097 6.218523 3.631722 2.077416 30 H 4.675919 5.093173 5.284075 5.237076 4.925239 31 H 9.393724 8.850281 9.786827 3.772169 4.298924 32 H 9.598647 8.781306 9.982459 2.618458 3.797764 33 H 8.815630 7.301756 8.589868 3.055725 2.507900 34 H 7.011059 6.954851 7.587233 3.969966 4.170230 35 H 7.576282 7.593128 8.366591 3.556273 4.443323 36 H 6.772491 3.755610 5.248319 6.038124 4.435017 37 H 4.057945 4.608188 4.107580 7.125915 6.296742 38 C 6.361498 5.454763 6.722508 4.745966 5.248807 39 C 6.390838 5.226260 6.539540 5.843338 6.136692 40 C 7.667159 6.547885 7.994176 4.073637 4.958404 41 C 7.680245 6.143041 7.653898 6.310711 6.687788 42 H 5.567661 4.616089 5.701674 6.563041 6.653291 43 C 8.772814 7.301621 8.930646 4.710641 5.618905 44 H 7.944892 7.015206 8.389906 3.415445 4.570720 45 C 8.779431 7.123645 8.780628 5.817531 6.455737 46 H 7.947281 6.312014 7.784175 7.285058 7.533456 47 H 9.757949 8.223599 9.917540 4.653812 5.773288 48 H 9.768099 7.939773 9.675287 6.511676 7.163193 49 H 5.043185 6.099196 6.370898 6.002293 6.538888 50 H 10.185467 8.482198 9.996368 2.488904 2.655188 26 27 28 29 30 26 C 0.000000 27 C 1.533246 0.000000 28 H 7.294544 6.726319 0.000000 29 H 4.736624 3.677286 4.270275 0.000000 30 H 4.398198 4.716951 4.278214 4.282977 0.000000 31 H 1.091147 2.185768 7.573067 5.470581 4.745669 32 H 1.091105 2.147409 8.272490 5.397748 5.211850 33 H 2.165851 1.097860 5.928775 3.388079 4.414521 34 H 2.178132 2.996677 5.923539 4.557455 2.398233 35 H 2.192349 3.390863 7.334724 5.304026 3.466545 36 H 6.621344 5.625876 2.476042 2.447770 4.935709 37 H 6.385203 6.354286 2.476638 4.934900 2.460104 38 C 6.119513 6.254157 7.746248 5.353370 5.147375 39 C 7.427037 7.421324 8.138805 5.964742 6.095755 40 C 5.698176 5.854369 8.567562 5.589252 5.794283 41 C 8.223898 8.123239 9.235436 6.700489 7.377000 42 H 7.971707 7.955492 7.762190 6.153018 6.013361 43 C 6.695647 6.713793 9.613469 6.363912 7.126612 44 H 4.786801 5.104654 8.550996 5.489505 5.453234 45 C 7.903973 7.809265 9.919358 6.881424 7.826549 46 H 9.248255 9.084901 9.697049 7.373627 8.166214 47 H 6.701755 6.729683 10.332985 6.823525 7.761309 48 H 8.736166 8.579539 10.834619 7.664888 8.880686 49 H 6.151082 6.792631 7.593851 6.454958 4.093756 50 H 2.184244 1.094812 7.578547 4.354245 5.806672 31 32 33 34 35 31 H 0.000000 32 H 1.757333 0.000000 33 H 2.458022 3.048509 0.000000 34 H 2.400362 3.024874 2.956029 0.000000 35 H 2.742092 2.371030 3.878771 1.751153 0.000000 36 H 7.110251 7.470686 4.952044 5.934172 7.101977 37 H 6.567772 7.340909 5.700357 4.496225 5.865665 38 C 7.101401 6.093555 6.759754 5.629604 4.835962 39 C 8.421138 7.427544 7.867043 6.882740 6.207873 40 C 6.726934 5.445650 6.554076 5.700584 4.624601 41 C 9.266624 8.096622 8.662891 7.965131 7.170018 42 H 8.918134 8.091664 8.276491 7.162448 6.678613 43 C 7.751292 6.319024 7.483329 6.963046 5.846382 44 H 5.794124 4.447800 5.883714 4.965343 3.724574 45 C 8.969973 7.611805 8.491149 8.000851 7.017474 46 H 10.290576 9.151608 9.577612 8.926061 8.203325 47 H 7.743279 6.172307 7.603619 7.282511 6.049968 48 H 9.810124 8.376331 9.298939 8.982311 7.964038 49 H 6.850344 6.285722 7.125502 4.909932 4.196380 50 H 2.607090 2.431862 1.765915 3.998155 4.238512 36 37 38 39 40 36 H 0.000000 37 H 4.281043 0.000000 38 C 7.074444 6.936237 0.000000 39 C 7.433693 7.556431 1.396728 0.000000 40 C 7.636097 7.802412 1.398116 2.393387 0.000000 41 C 8.269583 8.843521 2.427520 1.389435 2.769712 42 H 7.290074 7.190362 2.151669 1.085020 3.382221 43 C 8.449129 9.052563 2.427892 2.771190 1.387261 44 H 7.659310 7.647007 2.152607 3.382036 1.085533 45 C 8.743497 9.521236 2.806384 2.404303 2.403353 46 H 8.742818 9.438059 3.404666 2.146003 3.852535 47 H 9.045581 9.786545 3.405734 3.854054 2.145142 48 H 9.529576 10.548132 3.889146 3.386838 3.385287 49 H 7.773183 5.976641 2.764279 3.596347 3.607263 50 H 6.290805 7.370117 7.038446 8.182077 6.481617 41 42 43 44 45 41 C 0.000000 42 H 2.138590 0.000000 43 C 2.401574 3.856101 0.000000 44 H 3.855166 4.287221 2.136864 0.000000 45 C 1.387129 3.381323 1.389141 3.381328 0.000000 46 H 1.082831 2.457538 3.384334 4.937997 2.145209 47 H 3.383829 4.938968 1.082870 2.456965 2.146702 48 H 2.145994 4.274544 2.147006 4.273812 1.082765 49 H 4.836022 3.622636 4.843929 3.638017 5.355092 50 H 8.755941 8.788834 7.183742 5.711068 8.306000 46 47 48 49 50 46 H 0.000000 47 H 4.280296 0.000000 48 H 2.473565 2.473822 0.000000 49 H 5.620109 5.632681 6.404063 0.000000 50 H 9.714515 7.052101 8.981981 7.754151 0.000000 Symmetry turned off by external request. Stoichiometry C22H25OPSi Framework group C1[X(C22H25OPSi)] Deg. of freedom 144 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2275509 0.1966773 0.1288424 Leave Link 202 at Mon May 2 04:57:47 2016, MaxMem= 1073741824 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. 937 basis functions, 1511 primitive gaussians, 1062 cartesian basis functions 97 alpha electrons 97 beta electrons nuclear repulsion energy 2552.7347080575 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= 50 NActive= 50 NUniq= 50 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= -0.0044294849 Hartrees. Nuclear repulsion after empirical dispersion term = 2552.7302785726 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= 50. 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 : 1,4-Dioxane, Eps= 2.079130 Eps(inf)= 1.922800 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 50 GePol: Total number of spheres = 50 GePol: Number of exposed spheres = 49 ( 98.00%) GePol: Number of points = 3796 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.13D-09 GePol: Maximum weight of points = 0.20664 GePol: Number of points with low weight = 238 GePol: Fraction of low-weight points (<1% of avg) = 6.27% GePol: Cavity surface area = 408.771 Ang**2 GePol: Cavity volume = 525.986 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0093861366 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2552.7208924360 Hartrees. Leave Link 301 at Mon May 2 04:57:47 2016, MaxMem= 1073741824 cpu: 0.5 (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= 72010 NPrTT= 221433 LenC2= 62608 LenP2D= 133676. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 937 RedAO= T EigKep= 5.86D-06 NBF= 937 NBsUse= 937 1.00D-06 EigRej= -1.00D+00 NBFU= 937 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= 1042 1042 1042 1042 1042 MxSgAt= 50 MxSgA2= 50. Leave Link 302 at Mon May 2 04:57:52 2016, MaxMem= 1073741824 cpu: 18.8 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon May 2 04:57:52 2016, MaxMem= 1073741824 cpu: 1.3 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "red1_m1IRC2r_H25C22OSiP_m062xdef2tzvp_373diosmd.chk" B after Tr= 0.000066 0.000123 -0.000042 Rot= 1.000000 -0.000002 -0.000044 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= -1558.86588558817 Leave Link 401 at Mon May 2 04:58:17 2016, MaxMem= 1073741824 cpu: 99.8 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 3402318 IEndB= 3402318 NGot= 1073741824 MDV= 1071472637 LenX= 1071472637 LenY= 1070343731 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= 43228848. Iteration 1 A*A^-1 deviation from unit magnitude is 1.07D-14 for 3033. Iteration 1 A*A^-1 deviation from orthogonality is 7.35D-15 for 2923 713. Iteration 1 A^-1*A deviation from unit magnitude is 1.09D-14 for 1805. Iteration 1 A^-1*A deviation from orthogonality is 5.52D-14 for 2360 2345. E= -1559.44808760355 DIIS: error= 5.16D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1559.44808760355 IErMin= 1 ErrMin= 5.16D-04 ErrMax= 5.16D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.65D-04 BMatP= 3.65D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.16D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.684 Goal= None Shift= 0.000 RMSDP=4.11D-05 MaxDP=1.78D-03 OVMax= 7.80D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 4.11D-05 CP: 1.00D+00 E= -1559.44861798760 Delta-E= -0.000530384046 Rises=F Damp=F DIIS: error= 1.04D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1559.44861798760 IErMin= 2 ErrMin= 1.04D-04 ErrMax= 1.04D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-05 BMatP= 3.65D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.04D-03 Coeff-Com: -0.766D-01 0.108D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.765D-01 0.108D+01 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=1.01D-05 MaxDP=5.36D-04 DE=-5.30D-04 OVMax= 2.91D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 8.75D-06 CP: 1.00D+00 1.12D+00 E= -1559.44864439858 Delta-E= -0.000026410986 Rises=F Damp=F DIIS: error= 7.21D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1559.44864439858 IErMin= 3 ErrMin= 7.21D-05 ErrMax= 7.21D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.59D-06 BMatP= 1.52D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.640D-01 0.457D+00 0.607D+00 Coeff: -0.640D-01 0.457D+00 0.607D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=3.74D-06 MaxDP=2.85D-04 DE=-2.64D-05 OVMax= 6.21D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 3.55D-06 CP: 1.00D+00 1.15D+00 9.90D-01 E= -1559.44865164875 Delta-E= -0.000007250163 Rises=F Damp=F DIIS: error= 1.21D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1559.44865164875 IErMin= 4 ErrMin= 1.21D-05 ErrMax= 1.21D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.52D-07 BMatP= 7.59D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.831D-02-0.478D-02 0.184D+00 0.829D+00 Coeff: -0.831D-02-0.478D-02 0.184D+00 0.829D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=1.86D-06 MaxDP=1.35D-04 DE=-7.25D-06 OVMax= 5.36D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 1.54D-06 CP: 1.00D+00 1.16D+00 1.10D+00 1.02D+00 E= -1559.44865228296 Delta-E= -0.000000634211 Rises=F Damp=F DIIS: error= 8.61D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1559.44865228296 IErMin= 5 ErrMin= 8.61D-06 ErrMax= 8.61D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.88D-07 BMatP= 5.52D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.218D-02-0.536D-01 0.332D-01 0.460D+00 0.559D+00 Coeff: 0.218D-02-0.536D-01 0.332D-01 0.460D+00 0.559D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=8.12D-07 MaxDP=5.45D-05 DE=-6.34D-07 OVMax= 1.41D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 4.60D-07 CP: 1.00D+00 1.16D+00 1.14D+00 1.16D+00 8.42D-01 E= -1559.44865247328 Delta-E= -0.000000190320 Rises=F Damp=F DIIS: error= 1.78D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1559.44865247328 IErMin= 6 ErrMin= 1.78D-06 ErrMax= 1.78D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.59D-09 BMatP= 1.88D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.180D-02-0.164D-01-0.152D-01 0.307D-01 0.144D+00 0.855D+00 Coeff: 0.180D-02-0.164D-01-0.152D-01 0.307D-01 0.144D+00 0.855D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=3.55D-07 MaxDP=2.66D-05 DE=-1.90D-07 OVMax= 8.83D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.78D-07 CP: 1.00D+00 1.17D+00 1.16D+00 1.21D+00 9.47D-01 CP: 1.14D+00 E= -1559.44865248665 Delta-E= -0.000000013373 Rises=F Damp=F DIIS: error= 1.03D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1559.44865248665 IErMin= 7 ErrMin= 1.03D-06 ErrMax= 1.03D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-09 BMatP= 6.59D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.411D-03 0.146D-03-0.881D-02-0.377D-01-0.112D-01 0.305D+00 Coeff-Com: 0.752D+00 Coeff: 0.411D-03 0.146D-03-0.881D-02-0.377D-01-0.112D-01 0.305D+00 Coeff: 0.752D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=1.27D-07 MaxDP=8.88D-06 DE=-1.34D-08 OVMax= 3.22D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 5.83D-08 CP: 1.00D+00 1.17D+00 1.16D+00 1.22D+00 9.79D-01 CP: 1.28D+00 9.99D-01 E= -1559.44865248834 Delta-E= -0.000000001684 Rises=F Damp=F DIIS: error= 5.72D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1559.44865248834 IErMin= 8 ErrMin= 5.72D-07 ErrMax= 5.72D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.65D-10 BMatP= 1.20D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.940D-04 0.306D-02-0.232D-02-0.269D-01-0.319D-01 0.197D-01 Coeff-Com: 0.403D+00 0.636D+00 Coeff: -0.940D-04 0.306D-02-0.232D-02-0.269D-01-0.319D-01 0.197D-01 Coeff: 0.403D+00 0.636D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=4.87D-08 MaxDP=3.43D-06 DE=-1.68D-09 OVMax= 1.03D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 2.20D-08 CP: 1.00D+00 1.17D+00 1.17D+00 1.23D+00 9.94D-01 CP: 1.31D+00 1.13D+00 9.79D-01 E= -1559.44865248892 Delta-E= -0.000000000583 Rises=F Damp=F DIIS: error= 1.05D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1559.44865248892 IErMin= 9 ErrMin= 1.05D-07 ErrMax= 1.05D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.30D-11 BMatP= 3.65D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.827D-04 0.129D-02 0.103D-04-0.713D-02-0.125D-01-0.274D-01 Coeff-Com: 0.874D-01 0.265D+00 0.694D+00 Coeff: -0.827D-04 0.129D-02 0.103D-04-0.713D-02-0.125D-01-0.274D-01 Coeff: 0.874D-01 0.265D+00 0.694D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=1.31D-08 MaxDP=8.23D-07 DE=-5.83D-10 OVMax= 2.44D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 6.36D-09 CP: 1.00D+00 1.17D+00 1.17D+00 1.23D+00 9.97D-01 CP: 1.32D+00 1.16D+00 1.08D+00 1.00D+00 E= -1559.44865248895 Delta-E= -0.000000000032 Rises=F Damp=F DIIS: error= 3.06D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1559.44865248895 IErMin=10 ErrMin= 3.06D-08 ErrMax= 3.06D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.24D-12 BMatP= 2.30D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.234D-04 0.196D-03 0.264D-03 0.586D-04-0.156D-02-0.125D-01 Coeff-Com: -0.559D-02 0.392D-01 0.277D+00 0.703D+00 Coeff: -0.234D-04 0.196D-03 0.264D-03 0.586D-04-0.156D-02-0.125D-01 Coeff: -0.559D-02 0.392D-01 0.277D+00 0.703D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=3.59D-09 MaxDP=1.87D-07 DE=-3.18D-11 OVMax= 5.33D-07 Error on total polarization charges = 0.01177 SCF Done: E(RM062X) = -1559.44865249 A.U. after 10 cycles NFock= 10 Conv=0.36D-08 -V/T= 2.0037 KE= 1.553641858778D+03 PE=-8.763758293584D+03 EE= 3.097946889881D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.89 (included in total energy above) Leave Link 502 at Mon May 2 06:27:18 2016, MaxMem= 1073741824 cpu: 21339.6 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon May 2 06:27:18 2016, MaxMem= 1073741824 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: 1 937 NBasis= 937 NAE= 97 NBE= 97 NFC= 0 NFV= 0 NROrb= 937 NOA= 97 NOB= 97 NVA= 840 NVB= 840 **** Warning!!: The largest alpha MO coefficient is 0.44974360D+02 Leave Link 801 at Mon May 2 06:27:18 2016, MaxMem= 1073741824 cpu: 0.2 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Mon May 2 06:27:18 2016, MaxMem= 1073741824 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 Mon May 2 06:27:19 2016, MaxMem= 1073741824 cpu: 1.2 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Mon May 2 06:27:19 2016, MaxMem= 1073741824 cpu: 0.2 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Mon May 2 06:27:19 2016, MaxMem= 1073741824 cpu: 0.1 (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= 72010 NPrTT= 221433 LenC2= 62608 LenP2D= 133676. 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 = 270 Leave Link 701 at Mon May 2 06:28:17 2016, MaxMem= 1073741824 cpu: 233.6 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon May 2 06:28:17 2016, MaxMem= 1073741824 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 Mon May 2 06:48:43 2016, MaxMem= 1073741824 cpu: 4897.8 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 5.35502874D-01 6.74591786D-02 6.44665537D-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 -0.001206464 0.001503866 0.000607023 2 6 -0.000638843 0.000116971 0.000045102 3 6 -0.000351933 0.000199568 -0.000052102 4 6 -0.000712082 0.000126346 -0.000041986 5 6 -0.000306205 0.000226200 -0.000181374 6 6 -0.000579038 0.000303593 -0.000215746 7 6 -0.000373975 0.000302591 -0.000272660 8 8 0.000735359 -0.000781875 0.000148755 9 14 0.000636284 -0.000618645 -0.000300264 10 1 0.000059831 0.000118750 -0.000199206 11 6 -0.003378851 0.001004762 -0.000044504 12 6 0.001780555 -0.000084485 0.000712946 13 6 -0.000053415 -0.000455151 -0.000017361 14 6 0.000055081 -0.000485409 0.000092763 15 6 -0.000060968 -0.000337606 0.000014658 16 6 0.000155678 -0.000337919 0.000185442 17 6 0.000044452 -0.000172311 0.000104763 18 6 0.000167444 -0.000173472 0.000193948 19 1 -0.000005047 0.000002038 -0.000015982 20 1 0.000000996 0.000003262 -0.000011268 21 1 -0.000002623 -0.000001809 -0.000004413 22 1 -0.000003782 -0.000002993 -0.000006720 23 1 -0.000008017 0.000001335 -0.000004597 24 1 -0.000725255 0.000399161 0.000037217 25 1 0.000054914 0.000006512 -0.000055097 26 6 0.001757756 -0.000354296 0.000169068 27 6 0.003901462 0.000771235 0.001191385 28 1 0.000013346 -0.000015501 0.000003442 29 1 -0.000013840 -0.000000662 0.000016244 30 1 0.000005763 -0.000010853 -0.000046875 31 1 -0.000394224 -0.000117195 0.000204654 32 1 -0.001002881 0.000955494 -0.000086649 33 1 -0.001710836 0.000612916 -0.000230454 34 1 0.000561514 -0.000324786 -0.000463733 35 1 0.000598966 0.000039517 0.000698817 36 1 0.000004824 -0.000012695 0.000001868 37 1 0.000018987 -0.000022210 -0.000012399 38 6 0.000178951 -0.000107422 -0.000158005 39 6 0.000204960 -0.000026898 0.000007463 40 6 0.000085829 -0.000127593 -0.000344689 41 6 0.000190848 0.000012730 -0.000025357 42 1 -0.000001845 0.000005410 0.000003357 43 6 0.000091836 -0.000069080 -0.000326174 44 1 -0.000003322 -0.000002382 -0.000003972 45 6 0.000146257 0.000010876 -0.000168348 46 1 -0.000002334 0.000003131 0.000006090 47 1 -0.000001077 0.000009057 0.000001751 48 1 -0.000003132 0.000007295 0.000005267 49 1 0.000006414 0.000008926 -0.000003710 50 1 0.000081682 -0.002108296 -0.001158377 ------------------------------------------------------------------- Cartesian Forces: Max 0.003901462 RMS 0.000630752 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Mon May 2 06:48:43 2016, MaxMem= 1073741824 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 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 0.292957 1.772386 -0.103604 2 6 1.757736 0.802539 0.403959 3 6 2.110268 0.661971 1.743579 4 6 2.502833 0.123371 -0.558461 5 6 3.187711 -0.132232 2.113532 6 6 3.582746 -0.666288 -0.191579 7 6 3.928386 -0.795550 1.146778 8 8 -0.309995 0.758157 -1.373837 9 14 -1.178225 -0.629713 -1.357668 10 1 -0.755869 1.222026 0.686733 11 6 0.844618 2.948783 -1.471949 12 6 0.317014 3.230521 1.097708 13 6 -0.114192 -2.028179 -0.731938 14 6 0.532097 -2.874662 -1.633097 15 6 0.187638 -2.155424 0.627397 16 6 1.454883 -3.816976 -1.196667 17 6 1.110314 -3.090447 1.069797 18 6 1.746250 -3.921812 0.155167 19 1 0.317653 -2.795363 -2.693750 20 1 -0.296041 -1.505619 1.351026 21 1 1.946927 -4.466660 -1.909888 22 1 1.340824 -3.168238 2.125008 23 1 2.469569 -4.650954 0.498812 24 1 -0.708285 3.618462 1.067375 25 1 0.492260 2.910617 2.125168 26 6 0.998264 4.363381 -0.929492 27 6 1.280617 4.270104 0.574642 28 1 4.765918 -1.418183 1.434544 29 1 1.535405 1.156938 2.515186 30 1 2.217228 0.191237 -1.601418 31 1 1.780988 4.914487 -1.453160 32 1 0.064593 4.908608 -1.076104 33 1 2.313101 3.934180 0.737212 34 1 1.796154 2.542186 -1.818807 35 1 0.148553 2.882489 -2.304752 36 1 3.443506 -0.233807 3.160599 37 1 4.144834 -1.192643 -0.952320 38 6 -2.721409 -0.455255 -0.302425 39 6 -3.294580 -1.567522 0.318209 40 6 -3.361959 0.778317 -0.151685 41 6 -4.461976 -1.454492 1.063153 42 1 -2.819375 -2.538616 0.226431 43 6 -4.525907 0.899798 0.593273 44 1 -2.941544 1.662221 -0.621097 45 6 -5.078035 -0.219575 1.203083 46 1 -4.887618 -2.330018 1.537290 47 1 -5.003685 1.865793 0.699060 48 1 -5.985819 -0.127611 1.786051 49 1 -1.546102 -0.929515 -2.759044 50 1 1.175309 5.245323 1.060923 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.35963 NET REACTION COORDINATE UP TO THIS POINT = 5.78536 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. Point Number 17 in REVERSE 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 Mon May 2 06:48:44 2016, MaxMem= 1073741824 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 0.287375 1.779013 -0.101160 2 6 0 1.750069 0.804272 0.404175 3 6 0 2.105536 0.664360 1.743139 4 6 0 2.494320 0.125206 -0.559299 5 6 0 3.183755 -0.129607 2.111521 6 6 0 3.575996 -0.662710 -0.194075 7 6 0 3.923759 -0.791938 1.143763 8 8 0 -0.303340 0.751215 -1.373019 9 14 0 -1.174952 -0.632954 -1.359243 10 1 0 -0.776100 1.244941 0.676338 11 6 0 0.821498 2.956602 -1.470906 12 6 0 0.332120 3.233656 1.104506 13 6 0 -0.114674 -2.033856 -0.732065 14 6 0 0.532867 -2.880411 -1.632154 15 6 0 0.187006 -2.159415 0.627456 16 6 0 1.456820 -3.821064 -1.194576 17 6 0 1.110862 -3.092686 1.071076 18 6 0 1.748160 -3.924083 0.157405 19 1 0 0.318874 -2.801843 -2.692998 20 1 0 -0.297422 -1.509223 1.350277 21 1 0 1.949849 -4.470647 -1.907208 22 1 0 1.341284 -3.169073 2.126397 23 1 0 2.472317 -4.651986 0.501806 24 1 0 -0.690852 3.635900 1.079647 25 1 0 0.509681 2.915082 2.131725 26 6 0 1.004150 4.366012 -0.926045 27 6 0 1.302724 4.265692 0.575667 28 1 0 4.762185 -1.414071 1.430334 29 1 0 1.532315 1.159042 2.515941 30 1 0 2.207147 0.191746 -1.601824 31 1 0 1.786450 4.908671 -1.456445 32 1 0 0.074924 4.930117 -1.058350 33 1 0 2.331010 3.925766 0.730378 34 1 0 1.761632 2.534837 -1.845446 35 1 0 0.110238 2.898555 -2.288441 36 1 0 3.440790 -0.231646 3.158260 37 1 0 4.137889 -1.188458 -0.955487 38 6 0 -2.719213 -0.456725 -0.304502 39 6 0 -3.292125 -1.568098 0.318104 40 6 0 -3.360953 0.776619 -0.155943 41 6 0 -4.459721 -1.454537 1.062729 42 1 0 -2.816631 -2.539180 0.227871 43 6 0 -4.524775 0.898862 0.589165 44 1 0 -2.941387 1.660096 -0.626906 45 6 0 -5.076332 -0.219709 1.200949 46 1 0 -4.885116 -2.329572 1.538035 47 1 0 -5.002762 1.864910 0.693801 48 1 0 -5.983979 -0.127145 1.784089 49 1 0 -1.543788 -0.932853 -2.760484 50 1 0 1.202504 5.236625 1.059894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.828923 0.000000 3 C 2.819503 1.392393 0.000000 4 C 2.795635 1.394030 2.396468 0.000000 5 C 4.114341 2.417150 1.388756 2.770113 0.000000 6 C 4.097032 2.417426 2.770589 1.387163 2.398713 7 C 4.624166 2.796392 2.405409 2.405176 1.386667 8 O 1.738660 2.716196 3.939628 2.980089 5.007764 9 Si 3.088488 3.705538 4.697808 3.831224 5.594452 10 H 1.421519 2.578719 3.127133 3.671001 4.430528 11 C 1.883668 3.001782 4.151290 3.412648 5.285709 12 C 1.889872 2.898784 3.186556 4.135918 4.522990 13 C 3.885570 3.580960 4.282094 3.390906 4.753081 14 C 4.910645 4.382362 5.141136 3.745937 5.348760 15 C 4.006516 3.358044 3.591546 3.457105 3.911914 16 C 5.824433 4.902624 5.400928 4.129531 5.247803 17 C 5.077965 4.004950 3.944165 3.863535 3.762878 18 C 5.892882 4.734790 4.867861 4.179372 4.503060 19 H 5.263351 4.964359 5.906440 4.225264 6.199338 20 H 3.641587 3.231035 3.263894 3.756549 3.821181 21 H 6.714454 5.762566 6.302187 4.820287 6.042958 22 H 5.527774 4.349784 3.927616 4.403944 3.554332 23 H 6.818745 5.504718 5.471651 4.893667 4.852756 24 H 2.408166 3.799010 4.134012 5.015619 5.500580 25 H 2.515124 2.996417 2.786306 4.354745 4.052309 26 C 2.808338 3.874516 4.694659 4.509939 5.847057 27 C 2.769946 3.494418 3.870025 4.455522 5.021531 28 H 5.706591 3.879032 3.387552 3.386919 2.145998 29 H 2.963690 2.152403 1.081904 3.383987 2.133406 30 H 2.908081 2.146658 3.379714 1.083400 3.853046 31 H 3.725424 4.506587 5.324785 4.918078 6.329857 32 H 3.300122 4.686970 5.492578 5.402750 6.731546 33 H 3.078384 3.191806 3.422469 4.016740 4.368155 34 H 2.405668 2.838271 4.061391 2.827955 4.977879 35 H 2.463524 3.784871 5.022597 4.045398 6.162462 36 H 4.960907 3.393619 2.142031 3.852712 1.082655 37 H 4.935810 3.394309 3.853047 2.141027 3.382022 38 C 3.752259 4.697533 5.359838 5.252094 6.386643 39 C 4.918512 5.573085 6.012432 6.092623 6.871872 40 C 3.783925 5.141696 5.788058 5.905189 6.985402 41 C 5.860496 6.640588 6.932191 7.313361 7.828035 42 H 5.328218 5.662553 6.065182 5.993729 6.734895 43 C 4.940446 6.278283 6.734068 7.154384 7.924440 44 H 3.273446 4.879070 5.663924 5.648660 6.944018 45 C 5.870241 6.948606 7.256360 7.780244 8.310613 46 H 6.806034 7.425113 7.607556 8.054863 8.383043 47 H 5.350223 6.841752 7.284938 7.797632 8.544418 48 H 6.820372 7.911207 8.128247 8.799812 9.173579 49 H 4.216560 4.886938 6.012593 4.719218 6.836029 50 H 3.760397 4.513928 4.710403 5.515177 5.816159 6 7 8 9 10 6 C 0.000000 7 C 1.388327 0.000000 8 O 4.293989 5.155956 0.000000 9 Si 4.891831 5.682181 1.635794 0.000000 10 H 4.830889 5.143543 2.160355 2.798064 0.000000 11 C 4.724084 5.523773 2.477614 4.108916 3.176911 12 C 5.233614 5.395074 3.564331 4.826178 2.316564 13 C 3.973728 4.622773 2.864094 1.865494 3.629269 14 C 4.030744 4.854440 3.735652 2.835875 4.905206 15 C 3.794771 4.012467 3.565684 2.851664 3.538305 16 C 3.932824 4.552936 4.902625 4.137316 5.843856 17 C 3.685413 3.634710 4.769606 4.145079 4.746731 18 C 3.755139 3.939095 5.330034 4.655786 5.775810 19 H 4.629185 5.635216 3.841057 2.952033 5.378462 20 H 4.254994 4.286667 3.539203 2.979833 2.875542 21 H 4.481022 5.170846 5.712273 4.979211 6.839112 22 H 4.081713 3.644930 5.506301 4.991295 5.105830 23 H 4.197222 4.173579 6.357186 5.737481 6.734717 24 H 6.189217 6.395662 3.806199 4.940208 2.426235 25 H 5.254734 5.135562 4.198399 5.254846 2.561397 26 C 5.695456 6.277951 3.869894 5.470449 3.934210 27 C 5.481734 5.724699 4.327628 5.820609 3.668322 28 H 2.147159 1.082650 6.181165 6.606170 6.189625 29 H 3.852220 3.377602 4.319718 5.055453 2.953015 30 H 2.141401 3.384175 2.582228 3.489638 3.898590 31 H 5.986346 6.620130 4.653883 6.284024 4.953620 32 H 6.654637 7.239113 4.207770 5.709684 4.160999 33 H 4.843420 4.996446 4.630535 6.118841 4.104129 34 H 4.030291 4.967655 2.769224 4.346817 3.803066 35 H 5.392630 6.320024 2.370678 3.871263 3.508554 36 H 3.382639 2.146016 5.959616 6.471009 5.111009 37 H 1.082535 2.147075 4.864276 5.357041 5.721151 38 C 6.299546 6.807270 2.904702 1.878371 2.762861 39 C 6.946448 7.304322 4.143905 2.858393 3.791029 40 C 7.084799 7.564168 3.291036 2.865907 2.755627 41 C 8.171860 8.410015 5.298464 4.163010 4.583180 42 H 6.675691 7.023146 4.439165 2.974515 4.322552 43 C 8.287005 8.633893 4.657519 4.167021 3.765625 44 H 6.932463 7.501864 2.888259 2.985747 2.561106 45 C 8.775255 9.018445 5.509034 4.684668 4.573008 46 H 8.795968 8.950757 6.241647 5.003803 5.513953 47 H 8.987339 9.324381 5.253249 5.010633 4.271924 48 H 9.777171 9.950640 6.558087 5.767418 5.498339 49 H 5.733378 6.719902 2.509951 1.479680 4.140516 50 H 6.481362 6.614819 5.320295 6.779121 4.471636 11 12 13 14 15 11 C 0.000000 12 C 2.636095 0.000000 13 C 5.130981 5.596365 0.000000 14 C 5.846368 6.701598 1.395035 0.000000 15 C 5.565908 5.416073 1.398239 2.396933 0.000000 16 C 6.812983 7.504652 2.424380 1.389241 2.773681 17 C 6.568051 6.374179 2.423711 2.772470 1.386111 18 C 7.131193 7.357676 2.798976 2.401814 2.402541 19 H 5.908115 7.130811 2.150122 1.085061 3.384600 20 H 5.399504 4.790786 2.155176 3.385916 1.086228 21 H 7.525129 8.428746 3.403111 2.147638 3.856674 22 H 7.122826 6.561829 3.402842 3.855329 2.144432 23 H 8.031649 8.193109 3.881953 3.384335 3.383983 24 H 3.042034 1.099495 5.980002 7.163355 5.878843 25 H 3.616339 1.090044 5.751791 6.910503 5.302590 26 C 1.522062 2.420122 6.499824 7.295981 6.757388 27 C 2.476643 1.512231 6.588132 7.518905 6.521465 28 H 6.561173 6.429075 5.370647 5.423662 4.704510 29 H 4.430738 2.781482 4.843213 5.875607 4.048257 30 H 3.095414 4.482540 3.331762 3.498897 3.818196 31 H 2.177594 3.388100 7.234479 7.891270 7.540471 32 H 2.149963 2.760811 6.974191 7.844954 7.288070 33 H 2.839641 2.148150 6.605846 7.425558 6.452656 34 H 1.096366 3.351727 5.062914 5.557001 5.534500 35 H 1.085184 3.416667 5.177023 5.831447 5.838785 36 H 6.201193 5.088227 5.569912 6.198390 4.550645 37 H 5.333444 6.187289 4.341532 4.039401 4.365540 38 C 5.054496 4.991477 3.074700 4.267662 3.494826 39 C 6.371449 6.067159 3.378755 4.489569 3.542557 40 C 4.896360 4.611350 4.332322 5.542102 4.671405 41 C 7.332716 6.703927 4.736701 5.849910 4.719999 42 H 6.806280 6.633909 2.911598 3.846462 3.053805 43 C 6.087760 5.413526 5.458523 6.693049 5.617420 44 H 4.068484 4.023645 4.652596 5.804926 5.094009 45 C 7.211945 6.417661 5.625453 6.824142 5.638624 46 H 8.340432 7.639176 5.291306 6.301433 5.156019 47 H 6.308705 5.522962 6.413024 7.653190 6.567594 48 H 8.149785 7.186787 6.664482 7.856237 6.599165 49 H 4.731326 5.984728 2.714601 3.062451 3.997279 50 H 3.427626 2.184363 7.603023 8.577983 7.477943 16 17 18 19 20 16 C 0.000000 17 C 2.404870 0.000000 18 C 1.386847 1.390023 0.000000 19 H 2.139859 3.857471 3.380396 0.000000 20 H 3.859825 2.137422 3.382144 4.289377 0.000000 21 H 1.082996 3.387159 2.145236 2.462205 4.942820 22 H 3.386341 1.082881 2.147677 4.940318 2.458215 23 H 2.144616 2.146867 1.082985 4.274004 4.274144 24 H 8.086464 6.965639 7.997041 7.529737 5.167235 25 H 7.572120 6.130226 7.225368 7.483154 4.564707 26 C 8.203976 7.722180 8.393634 7.414168 6.433826 27 C 8.279681 7.377531 8.212537 7.848706 6.042361 28 H 4.858931 4.034721 4.123694 6.218585 5.061135 29 H 6.210885 4.510261 5.607802 6.655381 3.438946 30 H 4.102619 4.374212 4.499512 3.703757 4.228601 31 H 8.739880 8.418224 8.979060 7.945746 7.308186 32 H 8.860664 8.364987 9.092560 7.906630 6.885145 33 H 8.030133 7.131866 7.892284 7.812101 6.068940 34 H 6.396406 6.371704 6.762339 5.592857 5.550385 35 H 6.939964 6.941367 7.430568 5.718543 5.730180 36 H 5.980572 4.239157 5.050170 7.112630 4.344564 37 H 3.765090 4.110466 3.799075 4.495201 5.009133 38 C 5.436015 4.848710 5.673919 4.520450 3.116267 39 C 5.469601 4.719919 5.566055 4.860882 3.168137 40 C 6.740058 6.039390 6.949664 5.725658 4.108406 41 C 6.760276 5.806462 6.742111 6.225407 4.172578 42 H 4.682838 4.054944 4.770770 4.293234 2.943980 43 C 7.825529 6.922796 7.924452 6.923059 4.924295 44 H 7.050502 6.472465 7.334170 5.899740 4.576504 45 C 7.835200 6.822920 7.834862 7.137120 4.952083 46 H 7.064833 6.062355 6.960529 6.723555 4.664243 47 H 8.810361 7.880133 8.909271 7.846579 5.827174 48 H 8.825133 7.722668 8.766346 8.180725 5.868156 49 H 4.449435 5.137402 5.319629 2.639543 4.334049 50 H 9.337507 8.329823 9.221214 8.915266 6.916687 21 22 23 24 25 21 H 0.000000 22 H 4.281870 0.000000 23 H 2.471680 2.473371 0.000000 24 H 9.033865 7.178643 8.889802 0.000000 25 H 8.540261 6.140727 7.985555 1.751492 0.000000 26 C 8.941117 8.136864 9.247624 2.725600 3.420476 27 C 9.105331 7.594865 8.994352 2.150576 2.207800 28 H 5.328328 3.907313 4.073052 7.440484 6.108789 29 H 7.171609 4.349806 6.221606 3.624947 2.068110 30 H 4.679463 5.093570 5.287467 5.239359 4.923143 31 H 9.391565 8.847874 9.783216 3.766794 4.298779 32 H 9.623424 8.794496 9.999914 2.613894 3.798151 33 H 8.809194 7.298299 8.581960 3.055758 2.510477 34 H 7.008284 6.963247 7.593752 3.972806 4.186867 35 H 7.604909 7.604102 8.389014 3.539695 4.438209 36 H 6.771337 3.755149 5.247294 6.029014 4.421207 37 H 4.057839 4.608887 4.110213 7.122706 6.287592 38 C 6.362420 5.454698 6.723268 4.772808 5.265932 39 C 6.391799 5.225086 6.540099 5.867553 6.151574 40 C 7.668465 6.548938 7.995587 4.102635 4.978780 41 C 7.681149 6.141879 7.654506 6.333815 6.703080 42 H 5.568525 4.614046 5.701926 6.586052 6.666182 43 C 8.774068 7.302179 8.931900 4.736130 5.638296 44 H 7.946658 7.017323 8.391934 3.446888 4.592919 45 C 8.780566 7.123271 8.781570 5.840622 6.472773 46 H 7.947997 6.310229 7.784548 7.306767 7.547364 47 H 9.759269 8.224368 9.918850 4.677377 5.792885 48 H 9.769202 7.939142 9.676123 6.532529 7.179388 49 H 5.044757 6.099665 6.372093 6.028898 6.554162 50 H 10.178082 8.474222 9.985414 2.479416 2.649223 26 27 28 29 30 26 C 0.000000 27 C 1.534389 0.000000 28 H 7.285925 6.705075 0.000000 29 H 4.734014 3.669966 4.269837 0.000000 30 H 4.396405 4.707067 4.277949 4.283346 0.000000 31 H 1.089861 2.185610 7.560791 5.468469 4.737879 32 H 1.095071 2.149178 8.271196 5.396346 5.224357 33 H 2.167513 1.094009 5.908842 3.388349 4.404250 34 H 2.184555 3.011353 5.943730 4.578984 2.397480 35 H 2.192860 3.390310 7.353138 5.303801 3.492175 36 H 6.614924 5.609560 2.475872 2.447215 4.935538 37 H 6.377564 6.334851 2.476447 4.934631 2.459772 38 C 6.124422 6.265133 7.739347 5.351738 5.135425 39 C 7.430986 7.430484 8.132201 5.961796 6.084832 40 C 5.703589 5.870159 8.561587 5.588317 5.782420 41 C 8.227266 8.134127 9.229319 6.696799 7.365951 42 H 7.975686 7.962181 7.755659 6.150239 6.003673 43 C 6.699702 6.730192 9.607541 6.361486 7.114719 44 H 4.793613 5.123259 8.545628 5.490224 5.441867 45 C 7.907288 7.823180 9.913401 6.877817 7.814979 46 H 9.251270 9.094670 9.691241 7.369542 8.155732 47 H 6.705401 6.748101 10.327070 6.820973 7.749333 48 H 8.738835 8.593796 10.828728 7.660584 8.869084 49 H 6.159150 6.801280 7.586819 6.455935 4.083715 50 H 2.177445 1.089601 7.552503 4.342295 5.791792 31 32 33 34 35 31 H 0.000000 32 H 1.757345 0.000000 33 H 2.458627 3.049294 0.000000 34 H 2.405624 3.033459 2.982239 0.000000 35 H 2.746356 2.375209 3.885906 1.748038 0.000000 36 H 7.103183 7.466770 4.940678 5.959033 7.110365 37 H 6.554022 7.345422 5.679986 4.505724 5.890875 38 C 7.100384 6.115027 6.766237 5.603742 4.816608 39 C 8.419590 7.447043 7.872240 6.859700 6.190408 40 C 6.727623 5.465449 6.565145 5.673326 4.593400 41 C 9.265598 8.113310 8.670187 7.942155 7.145927 42 H 8.916040 8.112081 8.279266 7.141764 6.668385 43 C 7.752074 6.334237 7.495591 6.937050 5.810571 44 H 5.796017 4.469598 5.896918 4.936435 3.688752 45 C 8.969938 7.626308 8.501477 7.976578 6.985694 46 H 10.289260 9.167677 9.584052 8.904475 8.181002 47 H 7.744769 6.184531 7.617918 7.256280 6.008740 48 H 9.810202 8.388424 9.309964 8.958468 7.929681 49 H 6.849409 6.316004 7.127858 4.877291 4.199799 50 H 2.603941 2.419161 1.760811 4.006655 4.227407 36 37 38 39 40 36 H 0.000000 37 H 4.280695 0.000000 38 C 7.070150 6.926692 0.000000 39 C 7.428643 7.547931 1.396788 0.000000 40 C 7.633102 7.793165 1.398226 2.393149 0.000000 41 C 8.264671 8.835321 2.427822 1.389476 2.769569 42 H 7.284725 7.182627 2.151635 1.085005 3.382030 43 C 8.445622 9.043484 2.428232 2.771063 1.387304 44 H 7.657568 7.637956 2.152728 3.381908 1.085529 45 C 8.739140 9.512652 2.806878 2.404363 2.403404 46 H 8.737685 9.430504 3.404943 2.146088 3.852410 47 H 9.042272 9.777254 3.406052 3.853956 2.145222 48 H 9.524995 10.539633 3.889670 3.386965 3.385377 49 H 7.769765 5.966976 2.764085 3.596932 3.606662 50 H 6.270171 7.345742 7.046678 8.188785 6.495772 41 42 43 44 45 41 C 0.000000 42 H 2.138500 0.000000 43 C 2.401454 3.855959 0.000000 44 H 3.855016 4.287206 2.136686 0.000000 45 C 1.387124 3.381282 1.389134 3.381229 0.000000 46 H 1.082850 2.457457 3.384226 4.937865 2.145161 47 H 3.383745 4.938853 1.082899 2.456723 2.146683 48 H 2.146087 4.274555 2.147046 4.273698 1.082795 49 H 4.836505 3.623628 4.843719 3.637144 5.355407 50 H 8.765412 8.792545 7.199965 5.727886 8.319570 46 47 48 49 50 46 H 0.000000 47 H 4.280217 0.000000 48 H 2.473607 2.473822 0.000000 49 H 5.620726 5.632412 6.404498 0.000000 50 H 9.722915 7.071620 8.996667 7.758857 0.000000 Symmetry turned off by external request. Stoichiometry C22H25OPSi Framework group C1[X(C22H25OPSi)] Deg. of freedom 144 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2272864 0.1969119 0.1288427 Leave Link 202 at Mon May 2 06:48:44 2016, MaxMem= 1073741824 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. 937 basis functions, 1511 primitive gaussians, 1062 cartesian basis functions 97 alpha electrons 97 beta electrons nuclear repulsion energy 2552.6959831144 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= 50 NActive= 50 NUniq= 50 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= -0.0044287949 Hartrees. Nuclear repulsion after empirical dispersion term = 2552.6915543195 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= 50. 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 : 1,4-Dioxane, Eps= 2.079130 Eps(inf)= 1.922800 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 50 GePol: Total number of spheres = 50 GePol: Number of exposed spheres = 49 ( 98.00%) GePol: Number of points = 3805 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.15D-10 GePol: Maximum weight of points = 0.20664 GePol: Number of points with low weight = 254 GePol: Fraction of low-weight points (<1% of avg) = 6.68% GePol: Cavity surface area = 408.731 Ang**2 GePol: Cavity volume = 525.914 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0093787127 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2552.6821756068 Hartrees. Leave Link 301 at Mon May 2 06:48:44 2016, MaxMem= 1073741824 cpu: 0.5 (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= 72010 NPrTT= 221433 LenC2= 62605 LenP2D= 133667. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 937 RedAO= T EigKep= 5.86D-06 NBF= 937 NBsUse= 937 1.00D-06 EigRej= -1.00D+00 NBFU= 937 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= 1041 1041 1041 1041 1042 MxSgAt= 50 MxSgA2= 50. Leave Link 302 at Mon May 2 06:48:49 2016, MaxMem= 1073741824 cpu: 18.9 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon May 2 06:48:50 2016, MaxMem= 1073741824 cpu: 1.3 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "red1_m1IRC2r_H25C22OSiP_m062xdef2tzvp_373diosmd.chk" B after Tr= -0.000012 0.000178 -0.000058 Rot= 1.000000 0.000001 -0.000038 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= -1558.86629191191 Leave Link 401 at Mon May 2 06:49:15 2016, MaxMem= 1073741824 cpu: 99.9 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 3402318 IEndB= 3402318 NGot= 1073741824 MDV= 1071472637 LenX= 1071472637 LenY= 1070343731 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= 43434075. Iteration 1 A*A^-1 deviation from unit magnitude is 1.02D-14 for 1910. Iteration 1 A*A^-1 deviation from orthogonality is 6.08D-15 for 2472 796. Iteration 1 A^-1*A deviation from unit magnitude is 1.11D-14 for 3028. Iteration 1 A^-1*A deviation from orthogonality is 1.63D-13 for 2207 2187. E= -1559.44857550811 DIIS: error= 3.90D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1559.44857550811 IErMin= 1 ErrMin= 3.90D-04 ErrMax= 3.90D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.26D-04 BMatP= 3.26D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.90D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.685 Goal= None Shift= 0.000 RMSDP=4.00D-05 MaxDP=2.31D-03 OVMax= 7.31D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 4.00D-05 CP: 1.00D+00 E= -1559.44905102634 Delta-E= -0.000475518234 Rises=F Damp=F DIIS: error= 8.38D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1559.44905102634 IErMin= 2 ErrMin= 8.38D-05 ErrMax= 8.38D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-05 BMatP= 3.26D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.875D-01 0.109D+01 Coeff: -0.875D-01 0.109D+01 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=9.39D-06 MaxDP=3.94D-04 DE=-4.76D-04 OVMax= 2.57D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 8.38D-06 CP: 1.00D+00 1.11D+00 E= -1559.44907446838 Delta-E= -0.000023442036 Rises=F Damp=F DIIS: error= 4.26D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1559.44907446838 IErMin= 3 ErrMin= 4.26D-05 ErrMax= 4.26D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.20D-06 BMatP= 1.20D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.564D-01 0.401D+00 0.655D+00 Coeff: -0.564D-01 0.401D+00 0.655D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=3.44D-06 MaxDP=2.10D-04 DE=-2.34D-05 OVMax= 5.68D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 3.33D-06 CP: 1.00D+00 1.13D+00 9.78D-01 E= -1559.44907835030 Delta-E= -0.000003881921 Rises=F Damp=F DIIS: error= 1.86D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1559.44907835030 IErMin= 4 ErrMin= 1.86D-05 ErrMax= 1.86D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.66D-07 BMatP= 4.20D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.973D-02 0.567D-02 0.270D+00 0.734D+00 Coeff: -0.973D-02 0.567D-02 0.270D+00 0.734D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=1.80D-06 MaxDP=1.12D-04 DE=-3.88D-06 OVMax= 4.26D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 1.42D-06 CP: 1.00D+00 1.14D+00 1.10D+00 9.06D-01 E= -1559.44907905068 Delta-E= -0.000000700382 Rises=F Damp=F DIIS: error= 1.01D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1559.44907905068 IErMin= 5 ErrMin= 1.01D-05 ErrMax= 1.01D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-07 BMatP= 6.66D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.125D-02-0.444D-01 0.635D-01 0.391D+00 0.589D+00 Coeff: 0.125D-02-0.444D-01 0.635D-01 0.391D+00 0.589D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=7.25D-07 MaxDP=3.47D-05 DE=-7.00D-07 OVMax= 1.36D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 3.86D-07 CP: 1.00D+00 1.14D+00 1.13D+00 1.07D+00 9.14D-01 E= -1559.44907921521 Delta-E= -0.000000164531 Rises=F Damp=F DIIS: error= 2.11D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1559.44907921521 IErMin= 6 ErrMin= 2.11D-06 ErrMax= 2.11D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.06D-09 BMatP= 1.43D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.184D-02-0.173D-01-0.169D-01 0.355D-01 0.186D+00 0.811D+00 Coeff: 0.184D-02-0.173D-01-0.169D-01 0.355D-01 0.186D+00 0.811D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=3.20D-07 MaxDP=2.27D-05 DE=-1.65D-07 OVMax= 7.86D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.60D-07 CP: 1.00D+00 1.14D+00 1.15D+00 1.09D+00 1.01D+00 CP: 1.19D+00 E= -1559.44907922845 Delta-E= -0.000000013239 Rises=F Damp=F DIIS: error= 8.05D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1559.44907922845 IErMin= 7 ErrMin= 8.05D-07 ErrMax= 8.05D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.66D-10 BMatP= 7.06D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.457D-03-0.617D-03-0.118D-01-0.289D-01-0.576D-02 0.251D+00 Coeff-Com: 0.795D+00 Coeff: 0.457D-03-0.617D-03-0.118D-01-0.289D-01-0.576D-02 0.251D+00 Coeff: 0.795D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=1.25D-07 MaxDP=1.00D-05 DE=-1.32D-08 OVMax= 2.97D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 5.57D-08 CP: 1.00D+00 1.14D+00 1.16D+00 1.11D+00 1.05D+00 CP: 1.33D+00 1.03D+00 E= -1559.44907922981 Delta-E= -0.000000001354 Rises=F Damp=F DIIS: error= 4.74D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1559.44907922981 IErMin= 8 ErrMin= 4.74D-07 ErrMax= 4.74D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.43D-10 BMatP= 8.66D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.780D-04 0.288D-02-0.385D-02-0.229D-01-0.362D-01-0.448D-03 Coeff-Com: 0.443D+00 0.618D+00 Coeff: -0.780D-04 0.288D-02-0.385D-02-0.229D-01-0.362D-01-0.448D-03 Coeff: 0.443D+00 0.618D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=4.55D-08 MaxDP=3.23D-06 DE=-1.35D-09 OVMax= 9.42D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 2.14D-08 CP: 1.00D+00 1.14D+00 1.16D+00 1.12D+00 1.06D+00 CP: 1.37D+00 1.16D+00 9.72D-01 E= -1559.44907923014 Delta-E= -0.000000000338 Rises=F Damp=F DIIS: error= 7.73D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1559.44907923014 IErMin= 9 ErrMin= 7.73D-08 ErrMax= 7.73D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-11 BMatP= 3.43D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.763D-04 0.118D-02-0.156D-03-0.551D-02-0.132D-01-0.280D-01 Coeff-Com: 0.852D-01 0.232D+00 0.729D+00 Coeff: -0.763D-04 0.118D-02-0.156D-03-0.551D-02-0.132D-01-0.280D-01 Coeff: 0.852D-01 0.232D+00 0.729D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=1.13D-08 MaxDP=6.53D-07 DE=-3.38D-10 OVMax= 2.29D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 6.14D-09 CP: 1.00D+00 1.14D+00 1.16D+00 1.12D+00 1.07D+00 CP: 1.38D+00 1.19D+00 1.05D+00 1.01D+00 E= -1559.44907923009 Delta-E= 0.000000000054 Rises=F Damp=F DIIS: error= 2.29D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -1559.44907923014 IErMin=10 ErrMin= 2.29D-08 ErrMax= 2.29D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.14D-13 BMatP= 1.51D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.134D-04 0.690D-04 0.293D-03 0.433D-03-0.587D-03-0.763D-02 Coeff-Com: -0.126D-01 0.979D-02 0.182D+00 0.828D+00 Coeff: -0.134D-04 0.690D-04 0.293D-03 0.433D-03-0.587D-03-0.763D-02 Coeff: -0.126D-01 0.979D-02 0.182D+00 0.828D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=3.11D-09 MaxDP=1.49D-07 DE= 5.37D-11 OVMax= 4.51D-07 Error on total polarization charges = 0.01177 SCF Done: E(RM062X) = -1559.44907923 A.U. after 10 cycles NFock= 10 Conv=0.31D-08 -V/T= 2.0037 KE= 1.553642048011D+03 PE=-8.763703735388D+03 EE= 3.097930432540D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.89 (included in total energy above) Leave Link 502 at Mon May 2 08:18:10 2016, MaxMem= 1073741824 cpu: 21317.2 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon May 2 08:18:10 2016, MaxMem= 1073741824 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: 1 937 NBasis= 937 NAE= 97 NBE= 97 NFC= 0 NFV= 0 NROrb= 937 NOA= 97 NOB= 97 NVA= 840 NVB= 840 **** Warning!!: The largest alpha MO coefficient is 0.46339033D+02 Leave Link 801 at Mon May 2 08:18:10 2016, MaxMem= 1073741824 cpu: 0.2 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Mon May 2 08:18:10 2016, MaxMem= 1073741824 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 Mon May 2 08:18:11 2016, MaxMem= 1073741824 cpu: 1.2 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Mon May 2 08:18:11 2016, MaxMem= 1073741824 cpu: 0.2 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Mon May 2 08:18:11 2016, MaxMem= 1073741824 cpu: 0.1 (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= 72010 NPrTT= 221433 LenC2= 62605 LenP2D= 133667. 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 = 268 Leave Link 701 at Mon May 2 08:19:10 2016, MaxMem= 1073741824 cpu: 234.5 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon May 2 08:19:10 2016, MaxMem= 1073741824 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 Mon May 2 08:39:36 2016, MaxMem= 1073741824 cpu: 4901.2 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 5.42993759D-01 9.31827023D-02 6.45034628D-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 -0.000952370 0.001464716 0.000488322 2 6 -0.000582938 0.000102040 0.000059078 3 6 -0.000356120 0.000147422 -0.000024663 4 6 -0.000658726 0.000116832 -0.000062566 5 6 -0.000303771 0.000173843 -0.000157105 6 6 -0.000537041 0.000270309 -0.000200439 7 6 -0.000357521 0.000254434 -0.000250712 8 8 0.000635317 -0.000595854 0.000188561 9 14 0.000598281 -0.000586385 -0.000273710 10 1 -0.000038232 0.000139223 -0.000133241 11 6 0.000177330 -0.000561942 -0.000551685 12 6 0.000771907 0.000769036 0.000514339 13 6 -0.000027056 -0.000433989 -0.000017891 14 6 0.000062415 -0.000463962 0.000074864 15 6 -0.000045854 -0.000326869 0.000009107 16 6 0.000138538 -0.000338025 0.000162694 17 6 0.000032140 -0.000194752 0.000096315 18 6 0.000137701 -0.000195081 0.000173116 19 1 0.000004597 -0.000029935 0.000004239 20 1 -0.000005980 0.000000686 -0.000012498 21 1 0.000012143 -0.000017854 0.000012176 22 1 0.000000515 -0.000003163 0.000005869 23 1 0.000015115 -0.000002768 0.000013975 24 1 0.000849206 -0.000411507 0.000015261 25 1 0.000069950 0.000009383 0.000031727 26 6 -0.000548137 0.000849173 0.000650041 27 6 0.000843004 -0.001143563 -0.000675814 28 1 -0.000022277 0.000026352 -0.000022339 29 1 -0.000020643 0.000008278 0.000017348 30 1 -0.000049183 0.000023683 0.000007931 31 1 0.000314152 0.000026463 -0.000284829 32 1 0.000996298 -0.000656068 0.000136674 33 1 0.000369247 -0.000244154 -0.000051469 34 1 -0.001884046 0.001032751 0.001001906 35 1 -0.000778381 0.000243642 -0.000311728 36 1 -0.000013630 0.000012419 -0.000008032 37 1 -0.000039029 0.000029030 -0.000013540 38 6 0.000175404 -0.000117787 -0.000158281 39 6 0.000202870 -0.000031191 -0.000003866 40 6 0.000092501 -0.000135542 -0.000346474 41 6 0.000186868 0.000016033 -0.000024629 42 1 0.000013286 0.000000941 0.000008107 43 6 0.000100572 -0.000066479 -0.000326708 44 1 -0.000010747 -0.000011448 -0.000033816 45 6 0.000154117 0.000012627 -0.000168723 46 1 0.000015399 0.000005724 0.000003668 47 1 -0.000001033 -0.000006546 -0.000027267 48 1 0.000009988 -0.000000243 -0.000010551 49 1 0.000009892 -0.000022675 -0.000015007 50 1 0.000243961 0.000862740 0.000492267 ------------------------------------------------------------------- Cartesian Forces: Max 0.001884046 RMS 0.000401072 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Mon May 2 08:39:36 2016, MaxMem= 1073741824 cpu: 0.2 (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 0.287375 1.779013 -0.101160 2 6 1.750069 0.804272 0.404175 3 6 2.105536 0.664360 1.743139 4 6 2.494320 0.125206 -0.559299 5 6 3.183755 -0.129607 2.111521 6 6 3.575996 -0.662710 -0.194075 7 6 3.923759 -0.791938 1.143763 8 8 -0.303340 0.751215 -1.373019 9 14 -1.174952 -0.632954 -1.359243 10 1 -0.776100 1.244941 0.676338 11 6 0.821498 2.956602 -1.470906 12 6 0.332120 3.233656 1.104506 13 6 -0.114674 -2.033856 -0.732065 14 6 0.532867 -2.880411 -1.632154 15 6 0.187006 -2.159415 0.627456 16 6 1.456820 -3.821064 -1.194576 17 6 1.110862 -3.092686 1.071076 18 6 1.748160 -3.924083 0.157405 19 1 0.318874 -2.801843 -2.692998 20 1 -0.297422 -1.509223 1.350277 21 1 1.949849 -4.470647 -1.907208 22 1 1.341284 -3.169073 2.126397 23 1 2.472317 -4.651986 0.501806 24 1 -0.690852 3.635900 1.079647 25 1 0.509681 2.915082 2.131725 26 6 1.004150 4.366012 -0.926045 27 6 1.302724 4.265692 0.575667 28 1 4.762185 -1.414071 1.430334 29 1 1.532315 1.159042 2.515941 30 1 2.207147 0.191746 -1.601824 31 1 1.786450 4.908671 -1.456445 32 1 0.074924 4.930117 -1.058350 33 1 2.331010 3.925766 0.730378 34 1 1.761632 2.534837 -1.845446 35 1 0.110238 2.898555 -2.288441 36 1 3.440790 -0.231646 3.158260 37 1 4.137889 -1.188458 -0.955487 38 6 -2.719213 -0.456725 -0.304502 39 6 -3.292125 -1.568098 0.318104 40 6 -3.360953 0.776619 -0.155943 41 6 -4.459721 -1.454537 1.062729 42 1 -2.816631 -2.539180 0.227871 43 6 -4.524775 0.898862 0.589165 44 1 -2.941387 1.660096 -0.626906 45 6 -5.076332 -0.219709 1.200949 46 1 -4.885116 -2.329572 1.538035 47 1 -5.002762 1.864910 0.693801 48 1 -5.983979 -0.127145 1.784089 49 1 -1.543788 -0.932853 -2.760484 50 1 1.202504 5.236625 1.059894 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.36294 NET REACTION COORDINATE UP TO THIS POINT = 6.14830 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. Point Number 18 in REVERSE 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 Mon May 2 08:39:37 2016, MaxMem= 1073741824 cpu: 1.2 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.282986 1.785987 -0.098703 2 6 0 1.742477 0.805487 0.404844 3 6 0 2.100784 0.666121 1.743158 4 6 0 2.485641 0.126935 -0.559964 5 6 0 3.179782 -0.127669 2.109633 6 6 0 3.569062 -0.659328 -0.196724 7 6 0 3.919004 -0.788794 1.140545 8 8 0 -0.297659 0.745155 -1.371749 9 14 0 -1.171550 -0.635990 -1.360848 10 1 0 -0.798236 1.271790 0.665147 11 6 0 0.798979 2.963339 -1.470464 12 6 0 0.349196 3.237591 1.112350 13 6 0 -0.114809 -2.039448 -0.732350 14 6 0 0.533720 -2.886561 -1.631201 15 6 0 0.186491 -2.163463 0.627396 16 6 0 1.458640 -3.825690 -1.192304 17 6 0 1.111196 -3.095231 1.072431 18 6 0 1.749899 -3.926764 0.159850 19 1 0 0.320022 -2.809577 -2.692239 20 1 0 -0.298752 -1.512723 1.349237 21 1 0 1.952689 -4.475642 -1.903940 22 1 0 1.341425 -3.170138 2.127923 23 1 0 2.475089 -4.653183 0.505324 24 1 0 -0.669665 3.643404 1.093281 25 1 0 0.532738 2.921569 2.139222 26 6 0 1.007344 4.369653 -0.922089 27 6 0 1.321557 4.262080 0.575031 28 1 0 4.758567 -1.410048 1.425489 29 1 0 1.529378 1.160867 2.517152 30 1 0 2.195726 0.193182 -1.601655 31 1 0 1.793084 4.899549 -1.463409 32 1 0 0.086739 4.942822 -1.044509 33 1 0 2.349176 3.911909 0.716948 34 1 0 1.722299 2.539855 -1.855118 35 1 0 0.062840 2.920328 -2.273813 36 1 0 3.438196 -0.229790 3.156001 37 1 0 4.130256 -1.183837 -0.959457 38 6 0 -2.716856 -0.458328 -0.306716 39 6 0 -3.289374 -1.568678 0.318110 40 6 0 -3.359874 0.774781 -0.160827 41 6 0 -4.457163 -1.454420 1.062372 42 1 0 -2.813278 -2.539672 0.229888 43 6 0 -4.523515 0.897966 0.584450 44 1 0 -2.941724 1.657421 -0.634673 45 6 0 -5.074353 -0.219664 1.198577 46 1 0 -4.882043 -2.328886 1.539191 47 1 0 -5.002232 1.863927 0.686725 48 1 0 -5.981990 -0.126520 1.781610 49 1 0 -1.540860 -0.937205 -2.761962 50 1 0 1.239728 5.235012 1.065116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.828949 0.000000 3 C 2.819741 1.392441 0.000000 4 C 2.795872 1.394123 2.396499 0.000000 5 C 4.114639 2.417216 1.388756 2.770091 0.000000 6 C 4.097251 2.417433 2.770523 1.387067 2.398643 7 C 4.624485 2.796472 2.405378 2.405166 1.386602 8 O 1.743882 2.705934 3.932101 2.964448 4.997444 9 Si 3.094294 3.699605 4.694519 3.820800 5.588982 10 H 1.420179 2.596232 3.151707 3.687199 4.457539 11 C 1.879930 3.010531 4.159240 3.423306 5.295249 12 C 1.891610 2.890835 3.174656 4.127615 4.509077 13 C 3.897910 3.582789 4.284518 3.388993 4.752483 14 C 4.923832 4.386091 5.144272 3.746826 5.348549 15 C 4.016800 3.359358 3.593881 3.455696 3.911684 16 C 5.836869 4.907061 5.404225 4.132533 5.247902 17 C 5.087610 4.007467 3.946761 3.864734 3.763145 18 C 5.903745 4.738595 4.870788 4.182335 4.503259 19 H 5.277026 4.968299 5.909681 4.226063 6.199100 20 H 3.649170 3.229953 3.265013 3.753182 3.820573 21 H 6.727167 5.767581 6.305630 4.824316 6.043128 22 H 5.535461 4.351487 3.929573 4.405072 3.554786 23 H 6.828841 5.508529 5.474242 4.897395 4.852904 24 H 2.403824 3.787631 4.118489 5.005470 5.483814 25 H 2.521950 2.991545 2.775371 4.348496 4.038016 26 C 2.806776 3.873558 4.692047 4.507455 5.842666 27 C 2.768318 3.486284 3.860394 4.443279 5.007785 28 H 5.706893 3.879061 3.387507 3.386818 2.145953 29 H 2.964282 2.152569 1.081825 3.384095 2.133127 30 H 2.907656 2.146250 3.379417 1.083309 3.852917 31 H 3.719823 4.500475 5.319649 4.906495 6.321589 32 H 3.301314 4.686111 5.487954 5.402063 6.724985 33 H 3.074731 3.180464 3.413202 3.996893 4.352893 34 H 2.392683 2.848836 4.074521 2.842938 4.995918 35 H 2.462985 3.803805 5.036936 4.075571 6.182250 36 H 4.961028 3.393542 2.141834 3.852662 1.082631 37 H 4.935812 3.394145 3.852951 2.140673 3.382042 38 C 3.752236 4.689265 5.355000 5.241435 6.381099 39 C 4.918259 5.564505 6.006571 6.082509 6.865570 40 C 3.781114 5.133704 5.784094 5.894833 6.981154 41 C 5.858101 6.631370 6.925809 7.303094 7.821761 42 H 5.329742 5.654698 6.059299 5.984414 6.728148 43 C 4.935356 6.269249 6.728871 7.143700 7.919527 44 H 3.271475 4.873205 5.662477 5.639526 6.941945 45 C 5.865719 6.939029 7.250088 7.769563 8.304772 46 H 6.803852 7.415882 7.600759 8.044891 8.376383 47 H 5.343828 6.833071 7.280359 7.787144 8.540286 48 H 6.814924 7.901362 8.121637 8.789083 9.167643 49 H 4.223167 4.883231 6.010685 4.711040 6.831710 50 H 3.763722 4.506596 4.698503 5.503238 5.797688 6 7 8 9 10 6 C 0.000000 7 C 1.388348 0.000000 8 O 4.278410 5.142458 0.000000 9 Si 4.881509 5.673980 1.634431 0.000000 10 H 4.852354 5.169561 2.162606 2.807782 0.000000 11 C 4.734923 5.534477 2.476429 4.104896 3.158049 12 C 5.221800 5.381087 3.577905 4.840868 2.319691 13 C 3.970206 4.619904 2.862915 1.865853 3.658465 14 C 4.028846 4.852149 3.734685 2.836566 4.933478 15 C 3.792543 4.010572 3.562448 2.851414 3.573803 16 C 3.933308 4.551737 4.899940 4.137691 5.876046 17 C 3.685850 3.634292 4.765234 4.144834 4.783585 18 C 3.756680 3.938735 5.325891 4.655811 5.811478 19 H 4.626816 5.632625 3.842050 2.953281 5.401861 20 H 4.251855 4.284517 3.535786 2.979094 2.910494 21 H 4.482354 5.169925 5.709993 4.979833 6.870281 22 H 4.082955 3.645494 5.501256 4.990839 5.142818 23 H 4.200063 4.173955 6.352447 5.737457 6.770931 24 H 6.176118 6.379851 3.822905 4.958614 2.413376 25 H 5.243924 5.121616 4.213461 5.273643 2.581891 26 C 5.690273 6.272305 3.878429 5.476910 3.921249 27 C 5.465084 5.707703 4.333656 5.827032 3.666536 28 H 2.147110 1.082597 6.167242 6.597661 6.216787 29 H 3.852084 3.377357 4.316762 5.055946 2.976577 30 H 2.141648 3.384320 2.564080 3.476213 3.907121 31 H 5.971574 6.607372 4.651730 6.280267 4.940276 32 H 6.650519 7.232713 4.227914 5.727696 4.145189 33 H 4.818623 4.973973 4.625659 6.115237 4.108420 34 H 4.049145 4.987927 2.744963 4.324887 3.783229 35 H 5.424189 6.347080 2.382237 3.873579 3.478019 36 H 3.382661 2.146095 5.950433 6.466581 5.138721 37 H 1.082502 2.147253 4.847415 5.345128 5.741035 38 C 6.290093 6.799883 2.904338 1.879024 2.760241 39 C 6.937588 7.296940 4.142439 2.859019 3.794003 40 C 7.075882 7.557803 3.293078 2.866895 2.737012 41 C 8.163197 8.402936 5.297598 4.163782 4.580147 42 H 6.667231 7.015589 4.436628 2.974848 4.333254 43 C 8.277996 8.627313 4.659176 4.168079 3.744858 44 H 6.924555 7.496996 2.892505 2.986734 2.536293 45 C 8.766345 9.011534 5.509469 4.685708 4.560061 46 H 8.787605 8.943669 6.240182 5.004387 5.514190 47 H 8.978551 9.318333 5.255660 5.011613 4.245547 48 H 9.768331 9.943805 6.558590 5.768443 5.483891 49 H 5.724419 6.712802 2.511688 1.479946 4.144421 50 H 6.462297 6.593213 5.334855 6.794720 4.474416 11 12 13 14 15 11 C 0.000000 12 C 2.635990 0.000000 13 C 5.138843 5.609399 0.000000 14 C 5.858117 6.713148 1.395035 0.000000 15 C 5.573173 5.425222 1.398238 2.396810 0.000000 16 C 6.826672 7.512139 2.424450 1.389270 2.773566 17 C 6.577999 6.378626 2.423840 2.772481 1.386120 18 C 7.143928 7.361876 2.799128 2.401870 2.402514 19 H 5.920194 7.144508 2.150196 1.085078 3.384563 20 H 5.402857 4.800150 2.155059 3.385772 1.086268 21 H 7.540384 8.435826 3.403264 2.147798 3.856590 22 H 7.131773 6.563147 3.402974 3.855363 2.144493 23 H 8.045153 8.194646 3.882140 3.384465 3.383975 24 H 3.031863 1.096871 5.994631 7.177143 5.888103 25 H 3.619733 1.089966 5.768616 6.924628 5.316301 26 C 1.523762 2.419434 6.509363 7.306149 6.764341 27 C 2.478682 1.511217 6.594062 7.522714 6.525237 28 H 6.572017 6.414138 5.366768 5.419666 4.701964 29 H 4.436606 2.771116 4.848157 5.880633 4.052862 30 H 3.105139 4.477044 3.328498 3.499708 3.815686 31 H 2.176511 3.388428 7.233546 7.889085 7.539147 32 H 2.146410 2.762017 6.992150 7.864047 7.300993 33 H 2.843882 2.147316 6.602298 7.418145 6.449447 34 H 1.086194 3.343368 5.060197 5.559573 5.535591 35 H 1.090468 3.413027 5.196830 5.861283 5.854675 36 H 6.210130 5.073575 5.569378 6.197719 4.550441 37 H 5.343932 6.175583 4.336384 4.035540 4.362459 38 C 5.042144 5.007419 3.074371 4.268116 3.494206 39 C 6.360253 6.080315 3.376826 4.489173 3.539925 40 C 4.878626 4.630725 4.333240 5.543239 4.672395 41 C 7.318394 6.717034 4.734905 5.849382 4.717570 42 H 6.798731 6.645055 2.908241 3.845307 3.049289 43 C 6.067733 5.431007 5.458851 6.693832 5.617682 44 H 4.049299 4.047120 4.654872 5.806854 5.096833 45 C 7.193839 6.432335 5.624693 6.824256 5.637472 46 H 8.327046 7.650734 5.288686 6.300228 5.152550 47 H 6.286192 5.541289 6.413815 7.654193 6.568580 48 H 8.130483 7.200630 6.663566 7.856181 6.597841 49 H 4.728325 6.000960 2.714386 3.063085 3.996899 50 H 3.432772 2.187457 7.614684 8.586531 7.485875 16 17 18 19 20 16 C 0.000000 17 C 2.404852 0.000000 18 C 1.386855 1.390034 0.000000 19 H 2.139799 3.857499 3.380394 0.000000 20 H 3.859751 2.137500 3.382190 4.289318 0.000000 21 H 1.083027 3.387097 2.145138 2.462273 4.942776 22 H 3.386355 1.082903 2.147708 4.940368 2.458364 23 H 2.144727 2.146865 1.083022 4.274062 4.274210 24 H 8.095737 6.970015 8.002065 7.546563 5.175784 25 H 7.581680 6.137959 7.231809 7.498954 4.580219 26 C 8.212207 7.727444 8.399555 7.426115 6.439500 27 C 8.279752 7.377106 8.210544 7.854073 6.047574 28 H 4.855686 4.033337 4.121624 6.214101 5.058936 29 H 6.215370 4.514030 5.611550 6.660685 3.442988 30 H 4.106360 4.374997 4.502845 3.704619 4.223778 31 H 8.735854 8.414985 8.974444 7.944215 7.307803 32 H 8.876416 8.375038 9.104183 7.929006 6.895846 33 H 8.019273 7.124534 7.881262 7.805024 6.069427 34 H 6.405388 6.379513 6.773331 5.593172 5.547606 35 H 6.973283 6.962999 7.459997 5.750916 5.736653 36 H 5.979707 4.238743 5.049246 7.111977 4.344547 37 H 3.764457 4.110562 3.800342 4.490373 5.005432 38 C 5.436741 4.848638 5.674472 4.521252 3.114668 39 C 5.469834 4.718515 5.565958 4.861047 3.163886 40 C 6.741391 6.040561 6.951053 5.726893 4.108946 41 C 6.760415 5.805083 6.742006 6.225356 4.168701 42 H 4.682495 4.052163 4.769855 4.292930 2.937756 43 C 7.826619 6.923419 7.925530 6.924047 4.923916 44 H 7.052564 6.475189 7.336601 5.901410 4.579412 45 C 7.835798 6.822450 7.835302 7.137604 4.949855 46 H 7.064400 6.060038 6.959773 6.722912 4.659266 47 H 8.811660 7.881372 8.910722 7.847638 5.827814 48 H 8.825588 7.722012 8.766645 8.181044 5.865808 49 H 4.450188 5.137417 5.320108 2.640743 4.333130 50 H 9.340246 8.331238 9.220516 8.926309 6.926729 21 22 23 24 25 21 H 0.000000 22 H 4.281811 0.000000 23 H 2.471634 2.473347 0.000000 24 H 9.043173 7.179089 8.892049 0.000000 25 H 8.548810 6.145160 7.988693 1.749518 0.000000 26 C 8.949690 8.140186 9.252208 2.720572 3.419623 27 C 9.104472 7.592742 8.989851 2.148560 2.205879 28 H 5.325027 3.907453 4.071719 7.423844 6.093436 29 H 7.176035 4.352519 6.224548 3.609182 2.058202 30 H 4.684907 5.094261 5.291942 5.232321 4.919735 31 H 9.386892 8.844292 9.777307 3.765593 4.298817 32 H 9.639909 8.801061 10.009471 2.613576 3.797437 33 H 8.796435 7.291214 8.568631 3.054034 2.510595 34 H 7.019449 6.972352 7.607770 3.953779 4.185154 35 H 7.642558 7.622587 8.420250 3.520898 4.437982 36 H 6.770302 3.754868 5.245957 6.010905 4.405291 37 H 4.058303 4.610302 4.113578 7.110221 6.276808 38 C 6.363535 5.454450 6.724024 4.793245 5.288306 39 C 6.392743 5.223446 6.540508 5.884689 6.171492 40 C 7.669987 6.550035 7.997083 4.127833 5.005132 41 C 7.681991 6.140253 7.654966 6.350898 6.723689 42 H 5.569169 4.611028 5.701721 6.600830 6.683303 43 C 8.775475 7.302691 8.933195 4.759044 5.663743 44 H 7.948634 7.020158 8.394354 3.477384 4.622169 45 C 8.781701 7.122583 8.782412 5.859664 6.495508 46 H 7.948413 6.307603 7.784512 7.321968 7.566186 47 H 9.760768 8.225621 9.920482 4.701378 5.819299 48 H 9.770224 7.938258 9.676868 6.550337 7.201417 49 H 5.045951 6.099552 6.372715 6.050112 6.573550 50 H 10.179411 8.472688 9.980776 2.485918 2.646801 26 27 28 29 30 26 C 0.000000 27 C 1.533515 0.000000 28 H 7.279269 6.686506 0.000000 29 H 4.732569 3.665045 4.269543 0.000000 30 H 4.395108 4.696602 4.278095 4.283107 0.000000 31 H 1.091423 2.187222 7.546578 5.467371 4.725582 32 H 1.091339 2.147346 8.263524 5.391644 5.226598 33 H 2.167137 1.094879 5.884763 3.388368 4.385020 34 H 2.174825 3.005374 5.965152 4.588635 2.407333 35 H 2.195402 3.391250 7.381521 5.310347 3.526801 36 H 6.610200 5.596290 2.476098 2.446557 4.935375 37 H 6.371439 6.316760 2.476674 4.934472 2.459879 38 C 6.128438 6.274434 7.732287 5.350376 5.121991 39 C 7.433953 7.438040 8.125319 5.958739 6.072559 40 C 5.707470 5.883752 8.555639 5.587970 5.768790 41 C 8.229140 8.143064 9.222988 6.692890 7.353405 42 H 7.978909 7.967423 7.748442 6.146888 5.992760 43 C 6.701692 6.744052 9.601632 6.359400 7.100985 44 H 4.799369 5.140350 8.540967 5.492842 5.428853 45 C 7.908609 7.834699 9.907312 6.874138 7.801653 46 H 9.252740 9.102478 9.684965 7.364856 8.143743 47 H 6.706858 6.764164 10.321719 6.819581 7.735546 48 H 8.739356 8.605664 10.822839 7.656307 8.855717 49 H 6.167756 6.808930 7.578992 6.457346 4.072612 50 H 2.179869 1.092463 7.527877 4.334855 5.783221 31 32 33 34 35 31 H 0.000000 32 H 1.757544 0.000000 33 H 2.457361 3.046987 0.000000 34 H 2.393032 3.017680 2.981782 0.000000 35 H 2.750966 2.366906 3.892970 1.753245 0.000000 36 H 7.096158 7.458717 4.928348 5.977168 7.127352 37 H 6.536355 7.341200 5.652363 4.523975 5.925840 38 C 7.098193 6.130001 6.768422 5.576087 4.797030 39 C 8.416837 7.460195 7.873319 6.835191 6.173053 40 C 6.727808 5.480201 6.573074 5.640442 4.558843 41 C 9.263804 8.124697 8.674275 7.915284 7.120321 42 H 8.912230 8.125387 8.277141 7.121819 6.659743 43 C 7.752794 6.345772 7.505684 6.903440 5.770119 44 H 5.797982 4.487027 5.907894 4.901151 3.648166 45 C 8.969626 7.636725 8.509444 7.945720 6.950381 46 H 10.287040 9.178347 9.587186 8.879375 8.157519 47 H 7.746895 6.194707 7.631404 7.220606 5.961184 48 H 9.810366 8.397300 9.319374 8.927004 7.891116 49 H 6.846102 6.338252 7.123840 4.853918 4.206032 50 H 2.610014 2.421833 1.761447 4.003062 4.229807 36 37 38 39 40 36 H 0.000000 37 H 4.280905 0.000000 38 C 7.065925 6.916313 0.000000 39 C 7.423371 7.538647 1.396804 0.000000 40 C 7.630482 7.783061 1.398325 2.392938 0.000000 41 C 8.259521 8.826368 2.428018 1.389501 2.769404 42 H 7.278641 7.173946 2.151565 1.085025 3.381867 43 C 8.442367 9.033566 2.428524 2.770988 1.387326 44 H 7.657294 7.628312 2.152793 3.381771 1.085557 45 C 8.734707 9.503240 2.807251 2.404415 2.403401 46 H 8.731933 9.422097 3.405054 2.146054 3.852247 47 H 9.040011 9.767350 3.406279 3.853899 2.145209 48 H 9.520479 10.530380 3.890026 3.387010 3.385395 49 H 7.766191 5.955789 2.764149 3.597625 3.606329 50 H 6.250530 7.325003 7.067574 8.207374 6.523260 41 42 43 44 45 41 C 0.000000 42 H 2.138494 0.000000 43 C 2.401361 3.855902 0.000000 44 H 3.854877 4.287139 2.136609 0.000000 45 C 1.387119 3.381310 1.389126 3.381178 0.000000 46 H 1.082853 2.457334 3.384176 4.937730 2.145186 47 H 3.383732 4.938816 1.082918 2.456508 2.146753 48 H 2.146094 4.274562 2.147070 4.273650 1.082778 49 H 4.837134 3.624654 4.843816 3.635913 5.355960 50 H 8.786528 8.807393 7.228830 5.759598 8.344993 46 47 48 49 50 46 H 0.000000 47 H 4.280284 0.000000 48 H 2.473675 2.473980 0.000000 49 H 5.621406 5.632129 6.405068 0.000000 50 H 9.742350 7.104185 9.022893 7.776532 0.000000 Symmetry turned off by external request. Stoichiometry C22H25OPSi Framework group C1[X(C22H25OPSi)] Deg. of freedom 144 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2269890 0.1971672 0.1288398 Leave Link 202 at Mon May 2 08:39:38 2016, MaxMem= 1073741824 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. 937 basis functions, 1511 primitive gaussians, 1062 cartesian basis functions 97 alpha electrons 97 beta electrons nuclear repulsion energy 2552.6966754496 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= 50 NActive= 50 NUniq= 50 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= -0.0044275152 Hartrees. Nuclear repulsion after empirical dispersion term = 2552.6922479344 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= 50. 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 : 1,4-Dioxane, Eps= 2.079130 Eps(inf)= 1.922800 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 50 GePol: Total number of spheres = 50 GePol: Number of exposed spheres = 49 ( 98.00%) GePol: Number of points = 3798 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 = 246 GePol: Fraction of low-weight points (<1% of avg) = 6.48% GePol: Cavity surface area = 408.696 Ang**2 GePol: Cavity volume = 525.842 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0093628257 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2552.6828851086 Hartrees. Leave Link 301 at Mon May 2 08:39:38 2016, MaxMem= 1073741824 cpu: 0.5 (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= 72010 NPrTT= 221433 LenC2= 62601 LenP2D= 133659. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 937 RedAO= T EigKep= 5.85D-06 NBF= 937 NBsUse= 937 1.00D-06 EigRej= -1.00D+00 NBFU= 937 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= 1041 1041 1041 1041 1042 MxSgAt= 50 MxSgA2= 50. Leave Link 302 at Mon May 2 08:39:42 2016, MaxMem= 1073741824 cpu: 18.9 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon May 2 08:39:43 2016, MaxMem= 1073741824 cpu: 1.1 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "red1_m1IRC2r_H25C22OSiP_m062xdef2tzvp_373diosmd.chk" B after Tr= 0.000009 0.000179 -0.000028 Rot= 1.000000 -0.000002 -0.000042 0.000019 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= -1558.86725136953 Leave Link 401 at Mon May 2 08:40:08 2016, MaxMem= 1073741824 cpu: 99.8 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 3402318 IEndB= 3402318 NGot= 1073741824 MDV= 1071472637 LenX= 1071472637 LenY= 1070343731 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= 43274412. Iteration 1 A*A^-1 deviation from unit magnitude is 1.07D-14 for 2411. Iteration 1 A*A^-1 deviation from orthogonality is 8.37D-15 for 3175 1141. Iteration 1 A^-1*A deviation from unit magnitude is 1.03D-14 for 3570. Iteration 1 A^-1*A deviation from orthogonality is 1.18D-13 for 2354 2350. E= -1559.44896496609 DIIS: error= 4.46D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1559.44896496609 IErMin= 1 ErrMin= 4.46D-04 ErrMax= 4.46D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.18D-04 BMatP= 3.18D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.46D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.686 Goal= None Shift= 0.000 RMSDP=3.92D-05 MaxDP=1.86D-03 OVMax= 7.59D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 3.92D-05 CP: 1.00D+00 E= -1559.44943161016 Delta-E= -0.000466644075 Rises=F Damp=F DIIS: error= 7.77D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1559.44943161016 IErMin= 2 ErrMin= 7.77D-05 ErrMax= 7.77D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-05 BMatP= 3.18D-04 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= 0.284 Goal= None Shift= 0.000 RMSDP=9.77D-06 MaxDP=5.27D-04 DE=-4.67D-04 OVMax= 2.97D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 8.37D-06 CP: 1.00D+00 1.13D+00 E= -1559.44945535140 Delta-E= -0.000023741232 Rises=F Damp=F DIIS: error= 4.38D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1559.44945535140 IErMin= 3 ErrMin= 4.38D-05 ErrMax= 4.38D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.18D-06 BMatP= 1.05D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.590D-01 0.432D+00 0.627D+00 Coeff: -0.590D-01 0.432D+00 0.627D+00 Gap= 0.284 Goal= None Shift= 0.000 RMSDP=3.60D-06 MaxDP=1.85D-04 DE=-2.37D-05 OVMax= 5.66D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 3.49D-06 CP: 1.00D+00 1.15D+00 9.92D-01 E= -1559.44945917238 Delta-E= -0.000003820985 Rises=F Damp=F DIIS: error= 1.66D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1559.44945917238 IErMin= 4 ErrMin= 1.66D-05 ErrMax= 1.66D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.14D-07 BMatP= 4.18D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.410D-02-0.452D-01 0.271D+00 0.779D+00 Coeff: -0.410D-02-0.452D-01 0.271D+00 0.779D+00 Gap= 0.284 Goal= None Shift= 0.000 RMSDP=1.87D-06 MaxDP=1.30D-04 DE=-3.82D-06 OVMax= 5.22D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 1.45D-06 CP: 1.00D+00 1.16D+00 1.13D+00 9.93D-01 E= -1559.44946000658 Delta-E= -0.000000834204 Rises=F Damp=F DIIS: error= 7.88D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1559.44946000658 IErMin= 5 ErrMin= 7.88D-06 ErrMax= 7.88D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.90D-08 BMatP= 7.14D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.230D-02-0.532D-01 0.737D-01 0.368D+00 0.609D+00 Coeff: 0.230D-02-0.532D-01 0.737D-01 0.368D+00 0.609D+00 Gap= 0.284 Goal= None Shift= 0.000 RMSDP=6.99D-07 MaxDP=5.11D-05 DE=-8.34D-07 OVMax= 1.31D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 4.44D-07 CP: 1.00D+00 1.16D+00 1.16D+00 1.10D+00 8.63D-01 E= -1559.44946010738 Delta-E= -0.000000100795 Rises=F Damp=F DIIS: error= 2.33D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1559.44946010738 IErMin= 6 ErrMin= 2.33D-06 ErrMax= 2.33D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.89D-09 BMatP= 8.90D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.173D-02-0.146D-01-0.202D-01 0.165D-01 0.237D+00 0.779D+00 Coeff: 0.173D-02-0.146D-01-0.202D-01 0.165D-01 0.237D+00 0.779D+00 Gap= 0.284 Goal= None Shift= 0.000 RMSDP=3.31D-07 MaxDP=2.37D-05 DE=-1.01D-07 OVMax= 7.89D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.66D-07 CP: 1.00D+00 1.17D+00 1.18D+00 1.13D+00 9.82D-01 CP: 1.09D+00 E= -1559.44946012208 Delta-E= -0.000000014698 Rises=F Damp=F DIIS: error= 7.29D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1559.44946012208 IErMin= 7 ErrMin= 7.29D-07 ErrMax= 7.29D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.50D-10 BMatP= 8.89D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.337D-03 0.123D-02-0.156D-01-0.354D-01 0.124D-01 0.251D+00 Coeff-Com: 0.786D+00 Coeff: 0.337D-03 0.123D-02-0.156D-01-0.354D-01 0.124D-01 0.251D+00 Coeff: 0.786D+00 Gap= 0.284 Goal= None Shift= 0.000 RMSDP=1.24D-07 MaxDP=9.12D-06 DE=-1.47D-08 OVMax= 2.81D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 5.70D-08 CP: 1.00D+00 1.17D+00 1.19D+00 1.15D+00 1.03D+00 CP: 1.19D+00 1.02D+00 E= -1559.44946012321 Delta-E= -0.000000001133 Rises=F Damp=F DIIS: error= 4.11D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1559.44946012321 IErMin= 8 ErrMin= 4.11D-07 ErrMax= 4.11D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.93D-10 BMatP= 8.50D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.878D-04 0.305D-02-0.569D-02-0.222D-01-0.281D-01 0.211D-01 Coeff-Com: 0.426D+00 0.606D+00 Coeff: -0.878D-04 0.305D-02-0.569D-02-0.222D-01-0.281D-01 0.211D-01 Coeff: 0.426D+00 0.606D+00 Gap= 0.284 Goal= None Shift= 0.000 RMSDP=3.95D-08 MaxDP=2.67D-06 DE=-1.13D-09 OVMax= 7.95D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.97D-08 CP: 1.00D+00 1.17D+00 1.19D+00 1.16D+00 1.04D+00 CP: 1.22D+00 1.13D+00 9.51D-01 E= -1559.44946012367 Delta-E= -0.000000000457 Rises=F Damp=F DIIS: error= 8.13D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1559.44946012367 IErMin= 9 ErrMin= 8.13D-08 ErrMax= 8.13D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.68D-11 BMatP= 2.93D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.722D-04 0.110D-02-0.488D-03-0.473D-02-0.129D-01-0.217D-01 Coeff-Com: 0.815D-01 0.244D+00 0.713D+00 Coeff: -0.722D-04 0.110D-02-0.488D-03-0.473D-02-0.129D-01-0.217D-01 Coeff: 0.815D-01 0.244D+00 0.713D+00 Gap= 0.284 Goal= None Shift= 0.000 RMSDP=1.13D-08 MaxDP=7.12D-07 DE=-4.57D-10 OVMax= 1.97D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 5.66D-09 CP: 1.00D+00 1.17D+00 1.19D+00 1.16D+00 1.04D+00 CP: 1.23D+00 1.16D+00 1.04D+00 9.87D-01 E= -1559.44946012377 Delta-E= -0.000000000104 Rises=F Damp=F DIIS: error= 2.36D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1559.44946012377 IErMin=10 ErrMin= 2.36D-08 ErrMax= 2.36D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-12 BMatP= 1.68D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.182D-04 0.130D-03 0.302D-03 0.190D-03-0.204D-02-0.932D-02 Coeff-Com: -0.729D-02 0.309D-01 0.236D+00 0.752D+00 Coeff: -0.182D-04 0.130D-03 0.302D-03 0.190D-03-0.204D-02-0.932D-02 Coeff: -0.729D-02 0.309D-01 0.236D+00 0.752D+00 Gap= 0.284 Goal= None Shift= 0.000 RMSDP=2.91D-09 MaxDP=1.39D-07 DE=-1.04D-10 OVMax= 3.93D-07 Error on total polarization charges = 0.01177 SCF Done: E(RM062X) = -1559.44946012 A.U. after 10 cycles NFock= 10 Conv=0.29D-08 -V/T= 2.0037 KE= 1.553652081652D+03 PE=-8.763730122279D+03 EE= 3.097945695394D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.88 (included in total energy above) Leave Link 502 at Mon May 2 10:09:03 2016, MaxMem= 1073741824 cpu: 21317.1 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon May 2 10:09:04 2016, MaxMem= 1073741824 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: 1 937 NBasis= 937 NAE= 97 NBE= 97 NFC= 0 NFV= 0 NROrb= 937 NOA= 97 NOB= 97 NVA= 840 NVB= 840 **** Warning!!: The largest alpha MO coefficient is 0.46781403D+02 Leave Link 801 at Mon May 2 10:09:04 2016, MaxMem= 1073741824 cpu: 0.2 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Mon May 2 10:09:04 2016, MaxMem= 1073741824 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 Mon May 2 10:09:04 2016, MaxMem= 1073741824 cpu: 1.3 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Mon May 2 10:09:04 2016, MaxMem= 1073741824 cpu: 0.1 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Mon May 2 10:09:04 2016, MaxMem= 1073741824 cpu: 0.1 (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= 72010 NPrTT= 221433 LenC2= 62601 LenP2D= 133659. 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 = 270 Leave Link 701 at Mon May 2 10:10:03 2016, MaxMem= 1073741824 cpu: 234.8 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon May 2 10:10:03 2016, MaxMem= 1073741824 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 Mon May 2 10:30:30 2016, MaxMem= 1073741824 cpu: 4902.9 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 5.51049154D-01 1.14418078D-01 6.43869011D-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 -0.001390264 0.001358377 0.000922252 2 6 -0.000575464 0.000089398 -0.000000155 3 6 -0.000368284 0.000133277 0.000018934 4 6 -0.000688520 0.000143608 -0.000076710 5 6 -0.000327793 0.000161214 -0.000166645 6 6 -0.000535040 0.000278550 -0.000227715 7 6 -0.000368701 0.000254784 -0.000283182 8 8 0.000576007 -0.000652521 0.000235979 9 14 0.000614206 -0.000621810 -0.000268744 10 1 0.000276702 0.000229794 -0.000255924 11 6 -0.006999272 0.002999395 0.000683421 12 6 0.001608232 -0.000375778 0.000545001 13 6 0.000002068 -0.000419155 -0.000035413 14 6 0.000066806 -0.000476264 0.000071805 15 6 -0.000035087 -0.000303375 0.000000019 16 6 0.000145008 -0.000367206 0.000185093 17 6 0.000029327 -0.000190827 0.000107563 18 6 0.000140078 -0.000205121 0.000201328 19 1 0.000003526 -0.000003614 0.000012136 20 1 0.000004050 -0.000000291 -0.000008379 21 1 -0.000004634 0.000002015 0.000006290 22 1 -0.000004118 -0.000005786 -0.000002986 23 1 -0.000007784 0.000003038 -0.000004129 24 1 -0.000597155 0.000507631 0.000082794 25 1 0.000095366 -0.000009083 -0.000039521 26 6 0.001424992 -0.000315143 -0.000278159 27 6 0.002012963 0.000500582 0.000297731 28 1 0.000001706 -0.000000876 -0.000006801 29 1 0.000002201 -0.000036653 -0.000015752 30 1 0.000007068 -0.000018749 0.000011637 31 1 -0.000533421 -0.000144160 0.000378898 32 1 -0.000677565 0.000859239 0.000004402 33 1 -0.000068845 -0.000141602 -0.000136021 34 1 0.002908605 -0.001911286 -0.002240724 35 1 0.002205230 -0.000236727 0.001838560 36 1 -0.000000249 -0.000011848 -0.000002705 37 1 0.000000376 0.000007150 0.000000887 38 6 0.000174167 -0.000127523 -0.000182152 39 6 0.000230670 -0.000045443 0.000023757 40 6 0.000078397 -0.000146063 -0.000416928 41 6 0.000213104 0.000012007 -0.000000262 42 1 0.000002113 0.000011912 0.000004824 43 6 0.000076624 -0.000072753 -0.000383773 44 1 -0.000015531 -0.000028588 -0.000010005 45 6 0.000161353 0.000006065 -0.000184023 46 1 0.000006466 0.000009125 0.000003055 47 1 0.000003792 -0.000016983 -0.000012199 48 1 0.000001777 0.000003088 -0.000000928 49 1 0.000013069 0.000010158 0.000003169 50 1 0.000111678 -0.000695180 -0.000399602 ------------------------------------------------------------------- Cartesian Forces: Max 0.006999272 RMS 0.000841683 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Mon May 2 10:30:30 2016, MaxMem= 1073741824 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 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 0.282986 1.785987 -0.098703 2 6 1.742477 0.805487 0.404844 3 6 2.100784 0.666121 1.743158 4 6 2.485641 0.126935 -0.559964 5 6 3.179782 -0.127669 2.109633 6 6 3.569062 -0.659328 -0.196724 7 6 3.919004 -0.788794 1.140545 8 8 -0.297659 0.745155 -1.371749 9 14 -1.171550 -0.635990 -1.360848 10 1 -0.798236 1.271790 0.665147 11 6 0.798979 2.963339 -1.470464 12 6 0.349196 3.237591 1.112350 13 6 -0.114809 -2.039448 -0.732350 14 6 0.533720 -2.886561 -1.631201 15 6 0.186491 -2.163463 0.627396 16 6 1.458640 -3.825690 -1.192304 17 6 1.111196 -3.095231 1.072431 18 6 1.749899 -3.926764 0.159850 19 1 0.320022 -2.809577 -2.692239 20 1 -0.298752 -1.512723 1.349237 21 1 1.952689 -4.475642 -1.903940 22 1 1.341425 -3.170138 2.127923 23 1 2.475089 -4.653183 0.505324 24 1 -0.669665 3.643404 1.093281 25 1 0.532738 2.921569 2.139222 26 6 1.007344 4.369653 -0.922089 27 6 1.321557 4.262080 0.575031 28 1 4.758567 -1.410048 1.425489 29 1 1.529378 1.160867 2.517152 30 1 2.195726 0.193182 -1.601655 31 1 1.793084 4.899549 -1.463409 32 1 0.086739 4.942822 -1.044509 33 1 2.349176 3.911909 0.716948 34 1 1.722299 2.539855 -1.855118 35 1 0.062840 2.920328 -2.273813 36 1 3.438196 -0.229790 3.156001 37 1 4.130256 -1.183837 -0.959457 38 6 -2.716856 -0.458328 -0.306716 39 6 -3.289374 -1.568678 0.318110 40 6 -3.359874 0.774781 -0.160827 41 6 -4.457163 -1.454420 1.062372 42 1 -2.813278 -2.539672 0.229888 43 6 -4.523515 0.897966 0.584450 44 1 -2.941724 1.657421 -0.634673 45 6 -5.074353 -0.219664 1.198577 46 1 -4.882043 -2.328886 1.539191 47 1 -5.002232 1.863927 0.686725 48 1 -5.981990 -0.126520 1.781610 49 1 -1.540860 -0.937205 -2.761962 50 1 1.239728 5.235012 1.065116 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.36412 NET REACTION COORDINATE UP TO THIS POINT = 6.51242 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. Point Number 19 in REVERSE 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 Mon May 2 10:30:31 2016, MaxMem= 1073741824 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 0.278193 1.791876 -0.095897 2 6 0 1.736570 0.806928 0.405281 3 6 0 2.096793 0.667240 1.743123 4 6 0 2.479033 0.128499 -0.560337 5 6 0 3.176441 -0.126305 2.108247 6 6 0 3.563864 -0.656379 -0.198582 7 6 0 3.915442 -0.786109 1.138221 8 8 0 -0.293324 0.740376 -1.369836 9 14 0 -1.168725 -0.638460 -1.362055 10 1 0 -0.814872 1.294590 0.654659 11 6 0 0.773773 2.972546 -1.467666 12 6 0 0.361643 3.240370 1.117972 13 6 0 -0.114565 -2.043705 -0.732595 14 6 0 0.534793 -2.891293 -1.630370 15 6 0 0.186312 -2.166493 0.627351 16 6 0 1.460383 -3.829245 -1.190314 17 6 0 1.111540 -3.097129 1.073622 18 6 0 1.751412 -3.928793 0.161986 19 1 0 0.321422 -2.815615 -2.691551 20 1 0 -0.299670 -1.515403 1.348369 21 1 0 1.955175 -4.479573 -1.901095 22 1 0 1.341278 -3.171119 2.129275 23 1 0 2.477149 -4.654233 0.508329 24 1 0 -0.654315 3.659652 1.108362 25 1 0 0.553163 2.926426 2.143988 26 6 0 1.012935 4.373263 -0.920468 27 6 0 1.341421 4.256784 0.573908 28 1 0 4.755915 -1.406701 1.421876 29 1 0 1.526064 1.160677 2.518123 30 1 0 2.187208 0.193386 -1.601434 31 1 0 1.800651 4.893491 -1.465613 32 1 0 0.098949 4.969305 -1.029991 33 1 0 2.367551 3.888733 0.700832 34 1 0 1.688975 2.522267 -1.899244 35 1 0 0.034577 2.930502 -2.252991 36 1 0 3.435463 -0.229167 3.154360 37 1 0 4.124620 -1.179887 -0.962297 38 6 0 -2.715055 -0.459959 -0.308769 39 6 0 -3.286986 -1.569431 0.318176 40 6 0 -3.359394 0.772842 -0.165470 41 6 0 -4.454981 -1.454670 1.062043 42 1 0 -2.810106 -2.540203 0.231886 43 6 0 -4.522888 0.896747 0.579961 44 1 0 -2.942834 1.654560 -0.642370 45 6 0 -5.072888 -0.220050 1.196289 46 1 0 -4.879282 -2.328595 1.540334 47 1 0 -5.002473 1.862513 0.679836 48 1 0 -5.980551 -0.126404 1.779176 49 1 0 -1.537657 -0.940120 -2.763310 50 1 0 1.279398 5.229436 1.068441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.829798 0.000000 3 C 2.820302 1.392514 0.000000 4 C 2.797539 1.394252 2.396305 0.000000 5 C 4.115520 2.417488 1.388766 2.769954 0.000000 6 C 4.098796 2.417628 2.770286 1.386997 2.398444 7 C 4.625866 2.796865 2.405331 2.405178 1.386512 8 O 1.747915 2.697394 3.925369 2.952226 4.988734 9 Si 3.098914 3.695046 4.691545 3.812757 5.584422 10 H 1.416128 2.609570 3.171138 3.699431 4.479112 11 C 1.876521 3.020730 4.168211 3.437988 5.306868 12 C 1.891712 2.884439 3.165842 4.121141 4.498693 13 C 3.907855 3.584351 4.285850 3.387461 4.751581 14 C 4.934828 4.389189 5.146208 3.747557 5.347964 15 C 4.024949 3.360632 3.595126 3.454586 3.911047 16 C 5.847420 4.910836 5.406334 4.135004 5.247582 17 C 5.095549 4.009864 3.948346 3.865817 3.762985 18 C 5.912946 4.741990 4.872659 4.184830 4.503060 19 H 5.288503 4.971502 5.911731 4.226720 6.198514 20 H 3.654849 3.229382 3.265394 3.750569 3.819732 21 H 6.738107 5.771851 6.307937 4.827669 6.042951 22 H 5.541918 4.353536 3.931020 4.406357 3.555159 23 H 6.837604 5.512111 5.476082 4.900672 4.852925 24 H 2.410062 3.787966 4.114128 5.007142 5.477950 25 H 2.525845 2.985937 2.765394 4.341744 4.025175 26 C 2.807726 3.872984 4.690850 4.505237 5.839520 27 C 2.766742 3.476504 3.849997 4.429831 4.993292 28 H 5.708285 3.879441 3.387530 3.386768 2.145986 29 H 2.964573 2.152568 1.081589 3.383852 2.132619 30 H 2.909665 2.146256 3.379168 1.083168 3.852598 31 H 3.716721 4.494925 5.314592 4.897436 6.313766 32 H 3.316732 4.697572 5.494479 5.414681 6.729393 33 H 3.065453 3.159589 3.396718 3.967661 4.330779 34 H 2.403297 2.873237 4.107831 2.854292 5.028665 35 H 2.451300 3.804307 5.034284 4.085543 6.183508 36 H 4.961565 3.393695 2.141768 3.852488 1.082601 37 H 4.937310 3.394185 3.852695 2.140422 3.381910 38 C 3.751747 4.683143 5.351142 5.233365 6.376756 39 C 4.917352 5.557948 6.001521 6.074679 6.860238 40 C 3.778268 5.127939 5.781337 5.887132 6.978208 41 C 5.855239 6.624308 6.920413 7.295142 7.816502 42 H 5.330286 5.648505 6.053857 5.977004 6.722081 43 C 4.930357 6.262539 6.725013 7.135642 7.915931 44 H 3.269940 4.869586 5.662439 5.633137 6.941391 45 C 5.861029 6.931745 7.245043 7.761362 8.300114 46 H 6.801109 7.408734 7.594852 8.037097 8.370620 47 H 5.337808 6.826737 7.277283 7.779317 8.537587 48 H 6.809375 7.893836 8.116321 8.780824 9.162903 49 H 4.228027 4.879827 6.008392 4.704129 6.827670 50 H 3.764959 4.495260 4.683691 5.487404 5.776153 6 7 8 9 10 6 C 0.000000 7 C 1.388337 0.000000 8 O 4.266223 5.131687 0.000000 9 Si 4.873540 5.667622 1.633272 0.000000 10 H 4.869048 5.190281 2.162810 2.815854 0.000000 11 C 4.750187 5.548714 2.476056 4.101685 3.137450 12 C 5.212695 5.370515 3.587218 4.851585 2.320540 13 C 3.967453 4.617625 2.861667 1.866062 3.682271 14 C 4.027422 4.850328 3.733989 2.837115 4.956266 15 C 3.790840 4.009097 3.559311 2.851096 3.603084 16 C 3.933859 4.550831 4.897872 4.137972 5.902067 17 C 3.686415 3.634124 4.761363 4.144537 4.813917 18 C 3.758149 3.938594 5.322458 4.655769 5.840571 19 H 4.625000 5.630544 3.843165 2.954336 5.420523 20 H 4.249456 4.282897 3.532310 2.978370 2.939851 21 H 4.483664 5.169310 5.708402 4.980307 6.895361 22 H 4.084449 3.646475 5.496862 4.990377 5.173590 23 H 4.202799 4.174666 6.348608 5.737348 6.800538 24 H 6.174890 6.375608 3.846291 4.984110 2.413534 25 H 5.233397 5.108758 4.224016 5.288256 2.598559 26 C 5.685566 6.267526 3.886659 5.483795 3.911539 27 C 5.447491 5.689886 4.337702 5.831998 3.664794 28 H 2.147056 1.082584 6.156168 6.591041 6.238530 29 H 3.851598 3.376867 4.313125 5.055152 2.995065 30 H 2.141325 3.384067 2.550661 3.465769 3.913450 31 H 5.959476 6.596223 4.652126 6.279363 4.928347 32 H 6.659219 7.238201 4.260659 5.758844 4.144471 33 H 4.785201 4.943827 4.613033 6.103788 4.106036 34 H 4.063404 5.012854 2.717521 4.294789 3.781384 35 H 5.435271 6.354103 2.384142 3.870296 3.442702 36 H 3.382487 2.146016 5.942408 6.462513 5.160977 37 H 1.082483 2.147322 4.834431 5.335958 5.756402 38 C 6.282957 6.794383 2.903695 1.879471 2.759951 39 C 6.930718 7.291162 4.140846 2.859531 3.798314 40 C 7.069319 7.553356 3.294289 2.867512 2.723862 41 C 8.156490 8.397426 5.296381 4.164365 4.579824 42 H 6.660450 7.009371 4.434175 2.975132 4.343424 43 C 8.271269 8.622591 4.659976 4.168777 3.730046 44 H 6.919141 7.494219 2.895660 2.987198 2.517953 45 C 8.759540 9.006325 5.509233 4.686436 4.551725 46 H 8.781050 8.938016 6.238484 5.004863 5.516458 47 H 8.972100 9.314212 5.257037 5.012167 4.226012 48 H 9.761571 9.938648 6.558364 5.769161 5.474304 49 H 5.716979 6.706859 2.512808 1.480076 4.147151 50 H 6.439484 6.568134 5.345120 6.806822 4.476628 11 12 13 14 15 11 C 0.000000 12 C 2.631939 0.000000 13 C 5.147063 5.618970 0.000000 14 C 5.870962 6.721655 1.395016 0.000000 15 C 5.580675 5.431907 1.398233 2.396680 0.000000 16 C 6.841982 7.517637 2.424483 1.389287 2.773428 17 C 6.588869 6.381866 2.423934 2.772468 1.386106 18 C 7.158214 7.364934 2.799231 2.401896 2.402457 19 H 5.933408 7.154651 2.150218 1.085062 3.384482 20 H 5.405924 4.807056 2.154943 3.385601 1.086262 21 H 7.557623 8.441068 3.403332 2.147885 3.856456 22 H 7.141755 6.564268 3.403063 3.855340 2.144527 23 H 8.060634 8.195840 3.882232 3.384485 3.383925 24 H 3.024478 1.099118 6.017370 7.199272 5.906098 25 H 3.618679 1.089931 5.781245 6.934837 5.326593 26 C 1.522705 2.421336 6.517978 7.314804 6.771076 27 C 2.477804 1.512967 6.597197 7.523596 6.526532 28 H 6.586707 6.402909 5.363683 5.416464 4.699981 29 H 4.442445 2.764312 4.850453 5.883117 4.054629 30 H 3.120805 4.473473 3.325299 3.499508 3.813148 31 H 2.178190 3.387989 7.233952 7.888752 7.538566 32 H 2.152670 2.769832 7.022559 7.895531 7.326256 33 H 2.842870 2.148965 6.588584 7.400152 6.436534 34 H 1.107523 3.373584 5.045982 5.541756 5.534090 35 H 1.079312 3.400938 5.203516 5.876323 5.856513 36 H 6.220826 5.062897 5.568094 6.196325 4.549285 37 H 5.359690 6.166538 4.332393 4.032628 4.360120 38 C 5.029617 5.019371 3.074155 4.268434 3.493782 39 C 6.348902 6.089856 3.375399 4.488892 3.537778 40 C 4.859782 4.645646 4.333992 5.544052 4.673359 41 C 7.303392 6.726544 4.733593 5.849002 4.715639 42 H 6.791397 6.652831 2.905629 3.844426 3.045418 43 C 6.046183 5.444324 5.459156 6.694397 5.618029 44 H 4.028817 4.066099 4.656653 5.808168 5.099431 45 C 7.174452 6.443195 5.624170 6.824341 5.636623 46 H 8.313073 7.658919 5.286766 6.299381 5.149763 47 H 6.261706 5.555555 6.414449 7.654871 6.569562 48 H 8.109647 7.210810 6.662945 7.856165 6.596883 49 H 4.725501 6.012336 2.714203 3.063606 3.996579 50 H 3.432353 2.191144 7.621381 8.589777 7.489271 16 17 18 19 20 16 C 0.000000 17 C 2.404805 0.000000 18 C 1.386839 1.390028 0.000000 19 H 2.139717 3.857468 3.380341 0.000000 20 H 3.859607 2.137489 3.382143 4.289203 0.000000 21 H 1.083031 3.387006 2.145037 2.462260 4.942636 22 H 3.386294 1.082893 2.147674 4.940329 2.458439 23 H 2.144716 2.146862 1.083011 4.273980 4.274184 24 H 8.114151 6.983806 8.016710 7.571030 5.192742 25 H 7.588129 6.143345 7.235893 7.510471 4.592404 26 C 8.219134 7.732586 8.404831 7.436054 6.445692 27 C 8.277107 7.374456 8.206183 7.856364 6.050711 28 H 4.853121 4.032406 4.120111 6.210479 5.057288 29 H 6.217406 4.515233 5.612919 6.663540 3.444275 30 H 4.108388 4.374983 4.504656 3.704538 4.219699 31 H 8.733711 8.412646 8.971299 7.944896 7.307788 32 H 8.904700 8.397493 9.128394 7.963369 6.918592 33 H 7.997910 7.107658 7.860260 7.787374 6.061192 34 H 6.395040 6.383493 6.772646 5.566951 5.550178 35 H 6.989734 6.968396 7.471918 5.769963 5.731281 36 H 5.978101 4.237369 5.047530 7.110671 4.343642 37 H 3.764206 4.110892 3.801659 4.486674 5.002609 38 C 5.437232 4.848557 5.674834 4.521831 3.113544 39 C 5.469901 4.717160 5.565648 4.861280 3.160423 40 C 6.742385 6.041629 6.952189 5.727697 4.109706 41 C 6.760418 5.803789 6.741713 6.225405 4.165607 42 H 4.682025 4.049444 4.768701 4.292878 2.932412 43 C 7.827414 6.923983 7.926372 6.924721 4.923869 44 H 7.054125 6.477741 7.338716 5.902286 4.582360 45 C 7.836185 6.822008 7.835536 7.137986 4.948200 46 H 7.063974 6.057922 6.958920 6.722600 4.655209 47 H 8.812609 7.882530 8.911922 7.848248 5.828688 48 H 8.825894 7.721449 8.766796 8.181328 5.864071 49 H 4.450798 5.137410 5.320479 2.641743 4.332375 50 H 9.337796 8.328259 9.215076 8.931859 6.932869 21 22 23 24 25 21 H 0.000000 22 H 4.281682 0.000000 23 H 2.471495 2.473316 0.000000 24 H 9.061637 7.189165 8.904314 0.000000 25 H 8.554365 6.148284 7.990212 1.751612 0.000000 26 C 8.956683 8.144105 9.256408 2.721234 3.419886 27 C 9.100894 7.588999 8.983341 2.150622 2.203714 28 H 5.322483 3.908111 4.071095 7.418680 6.079519 29 H 7.178164 4.353137 6.225513 3.603659 2.050459 30 H 4.688303 5.094475 5.294769 5.237581 4.916075 31 H 9.384448 8.841504 9.773083 3.764913 4.295904 32 H 9.668800 8.819912 10.031687 2.618234 3.801816 33 H 8.773176 7.275658 8.545838 3.057816 2.510127 34 H 7.006899 6.983159 7.610505 3.978737 4.219139 35 H 7.663011 7.625057 8.433223 3.507838 4.427456 36 H 6.768666 3.753864 5.244145 6.002941 4.391613 37 H 4.059035 4.611921 4.116793 7.109641 6.266268 38 C 6.364263 5.454199 6.724475 4.819346 5.307058 39 C 6.393305 5.221716 6.540445 5.907509 6.188139 40 C 7.671043 6.551107 7.998274 4.156172 5.027884 41 C 7.682469 6.138551 7.654948 6.372087 6.741373 42 H 5.569440 4.607833 5.700930 6.622224 6.697144 43 C 8.776432 7.303174 8.934150 4.783169 5.686130 44 H 7.949998 7.023020 8.396499 3.510381 4.647949 45 C 8.782426 7.121854 8.782843 5.880782 6.515435 46 H 7.948581 6.304924 7.784003 7.341392 7.582288 47 H 9.761769 8.226877 9.921802 4.724386 5.843008 48 H 9.770887 7.937383 9.677240 6.569094 7.220961 49 H 5.046882 6.099427 6.373141 6.076845 6.588117 50 H 10.175445 8.467498 9.971723 2.490996 2.643497 26 27 28 29 30 26 C 0.000000 27 C 1.534481 0.000000 28 H 7.273545 6.667299 0.000000 29 H 4.733701 3.660593 4.269089 0.000000 30 H 4.394771 4.686008 4.277725 4.282932 0.000000 31 H 1.090099 2.185391 7.534162 5.466210 4.717930 32 H 1.096645 2.150329 8.267552 5.397352 5.243737 33 H 2.167573 1.097504 5.853700 3.384218 4.357584 34 H 2.200277 3.040694 5.989386 4.625321 2.400128 35 H 2.194166 3.385000 7.389655 5.302861 3.542619 36 H 6.607210 5.582786 2.476224 2.445867 4.935004 37 H 6.365675 6.297898 2.476743 4.933969 2.459256 38 C 6.134502 6.283453 7.727020 5.348352 5.111753 39 C 7.439031 7.445290 8.119907 5.954722 6.062939 40 C 5.714045 5.897643 8.551509 5.587467 5.758694 41 C 8.233666 8.152132 9.218047 6.688282 7.343628 42 H 7.983707 7.971900 7.742453 6.142130 5.983871 43 C 6.706921 6.758699 9.597441 6.357354 7.090740 44 H 4.807993 5.158076 8.538335 5.495788 5.419609 45 C 7.913054 7.846832 9.902747 6.870213 7.791481 46 H 9.256817 9.110343 9.679924 7.359317 8.134271 47 H 6.711928 6.781501 10.318165 6.818627 7.725393 48 H 8.743222 8.618370 10.818435 7.651921 8.845512 49 H 6.175243 6.814245 7.572485 6.457033 4.063177 50 H 2.181696 1.092915 7.499960 4.326341 5.771842 31 32 33 34 35 31 H 0.000000 32 H 1.758210 0.000000 33 H 2.454466 3.051220 0.000000 34 H 2.413133 3.044959 3.014646 0.000000 35 H 2.755415 2.378359 3.884076 1.740352 0.000000 36 H 7.089315 7.460913 4.910940 6.013279 7.126638 37 H 6.522276 7.350046 5.616422 4.529479 5.940508 38 C 7.098543 6.157571 6.764857 5.551464 4.778670 39 C 8.416372 7.485798 7.868404 6.813159 6.155735 40 C 6.730244 5.506163 6.577017 5.617160 4.531255 41 C 9.263969 8.147535 8.673487 7.895153 7.097556 42 H 8.910690 8.151542 8.267966 7.100144 6.647965 43 C 7.755352 6.367028 7.512972 6.883024 5.738663 44 H 5.802504 4.515554 5.915734 4.877121 3.617610 45 C 8.971040 7.657259 8.513972 7.926249 6.921683 46 H 10.286678 9.200472 9.585224 8.860223 8.135933 47 H 7.750631 6.212904 7.643512 7.201556 5.925702 48 H 9.811988 8.415343 9.326037 8.908865 7.860331 49 H 6.845388 6.372140 7.111171 4.811017 4.208807 50 H 2.608831 2.421682 1.765418 4.037781 4.226889 36 37 38 39 40 36 H 0.000000 37 H 4.280850 0.000000 38 C 7.062251 6.908440 0.000000 39 C 7.418327 7.531485 1.396816 0.000000 40 C 7.628589 7.775510 1.398394 2.392781 0.000000 41 C 8.254620 8.819468 2.428152 1.389503 2.769280 42 H 7.272473 7.167075 2.151455 1.085016 3.381698 43 C 8.439820 9.026094 2.428735 2.770924 1.387349 44 H 7.658084 7.621375 2.152757 3.381598 1.085533 45 C 8.730759 9.496049 2.807514 2.404445 2.403390 46 H 8.726262 9.415569 3.405123 2.146020 3.852108 47 H 9.038648 9.759951 3.406391 3.853821 2.145142 48 H 9.516460 10.523307 3.890276 3.387055 3.385374 49 H 7.762486 5.946639 2.764343 3.598853 3.605793 50 H 6.228645 7.300590 7.086718 8.224315 6.549974 41 42 43 44 45 41 C 0.000000 42 H 2.138494 0.000000 43 C 2.401287 3.855828 0.000000 44 H 3.854727 4.286954 2.136573 0.000000 45 C 1.387126 3.381326 1.389099 3.381118 0.000000 46 H 1.082838 2.457295 3.384105 4.937565 2.145184 47 H 3.383716 4.938729 1.082904 2.456336 2.146800 48 H 2.146144 4.274606 2.147030 4.273575 1.082765 49 H 4.838272 3.626375 4.843878 3.633906 5.356752 50 H 8.806839 8.819930 7.257915 5.790843 8.370470 46 47 48 49 50 46 H 0.000000 47 H 4.280306 0.000000 48 H 2.473759 2.474061 0.000000 49 H 5.622782 5.631604 6.405906 0.000000 50 H 9.760935 7.137863 9.049698 7.789836 0.000000 Symmetry turned off by external request. Stoichiometry C22H25OPSi Framework group C1[X(C22H25OPSi)] Deg. of freedom 144 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2267628 0.1973502 0.1288275 Leave Link 202 at Mon May 2 10:30:31 2016, MaxMem= 1073741824 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. 937 basis functions, 1511 primitive gaussians, 1062 cartesian basis functions 97 alpha electrons 97 beta electrons nuclear repulsion energy 2552.5447183964 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= 50 NActive= 50 NUniq= 50 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= -0.0044269213 Hartrees. Nuclear repulsion after empirical dispersion term = 2552.5402914751 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= 50. 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 : 1,4-Dioxane, Eps= 2.079130 Eps(inf)= 1.922800 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 50 GePol: Total number of spheres = 50 GePol: Number of exposed spheres = 49 ( 98.00%) GePol: Number of points = 3787 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.30D-11 GePol: Maximum weight of points = 0.20664 GePol: Number of points with low weight = 235 GePol: Fraction of low-weight points (<1% of avg) = 6.21% GePol: Cavity surface area = 408.811 Ang**2 GePol: Cavity volume = 525.988 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0093556677 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2552.5309358074 Hartrees. Leave Link 301 at Mon May 2 10:30:31 2016, MaxMem= 1073741824 cpu: 0.5 (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= 72010 NPrTT= 221433 LenC2= 62586 LenP2D= 133633. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 937 RedAO= T EigKep= 5.86D-06 NBF= 937 NBsUse= 937 1.00D-06 EigRej= -1.00D+00 NBFU= 937 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= 1041 1041 1041 1041 1042 MxSgAt= 50 MxSgA2= 50. Leave Link 302 at Mon May 2 10:30:36 2016, MaxMem= 1073741824 cpu: 19.0 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon May 2 10:30:37 2016, MaxMem= 1073741824 cpu: 1.3 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "red1_m1IRC2r_H25C22OSiP_m062xdef2tzvp_373diosmd.chk" B after Tr= 0.000147 0.000041 -0.000153 Rot= 1.000000 0.000015 -0.000040 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= -1558.86622132944 Leave Link 401 at Mon May 2 10:31:02 2016, MaxMem= 1073741824 cpu: 100.3 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 3402318 IEndB= 3402318 NGot= 1073741824 MDV= 1071472637 LenX= 1071472637 LenY= 1070343731 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= 43024107. Iteration 1 A*A^-1 deviation from unit magnitude is 1.31D-14 for 562. Iteration 1 A*A^-1 deviation from orthogonality is 8.86D-15 for 3072 816. Iteration 1 A^-1*A deviation from unit magnitude is 9.77D-15 for 2071. Iteration 1 A^-1*A deviation from orthogonality is 6.95D-14 for 2345 2341. E= -1559.44901114904 DIIS: error= 5.04D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1559.44901114904 IErMin= 1 ErrMin= 5.04D-04 ErrMax= 5.04D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.99D-04 BMatP= 4.99D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.04D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.687 Goal= None Shift= 0.000 RMSDP=4.55D-05 MaxDP=3.39D-03 OVMax= 6.89D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 4.55D-05 CP: 1.00D+00 E= -1559.44966258610 Delta-E= -0.000651437058 Rises=F Damp=F DIIS: error= 1.31D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1559.44966258610 IErMin= 2 ErrMin= 1.31D-04 ErrMax= 1.31D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.63D-05 BMatP= 4.99D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.31D-03 Coeff-Com: -0.599D-01 0.106D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.598D-01 0.106D+01 Gap= 0.285 Goal= None Shift= 0.000 RMSDP=9.76D-06 MaxDP=4.40D-04 DE=-6.51D-04 OVMax= 2.06D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 8.67D-06 CP: 1.00D+00 1.10D+00 E= -1559.44969123469 Delta-E= -0.000028648596 Rises=F Damp=F DIIS: error= 4.92D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1559.44969123469 IErMin= 3 ErrMin= 4.92D-05 ErrMax= 4.92D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.69D-06 BMatP= 1.63D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.397D-01 0.297D+00 0.743D+00 Coeff: -0.397D-01 0.297D+00 0.743D+00 Gap= 0.285 Goal= None Shift= 0.000 RMSDP=3.97D-06 MaxDP=2.67D-04 DE=-2.86D-05 OVMax= 7.43D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 3.77D-06 CP: 1.00D+00 1.12D+00 9.20D-01 E= -1559.44969486745 Delta-E= -0.000003632759 Rises=F Damp=F DIIS: error= 2.18D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1559.44969486745 IErMin= 4 ErrMin= 2.18D-05 ErrMax= 2.18D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.59D-07 BMatP= 3.69D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.102D-01 0.395D-02 0.336D+00 0.670D+00 Coeff: -0.102D-01 0.395D-02 0.336D+00 0.670D+00 Gap= 0.285 Goal= None Shift= 0.000 RMSDP=1.67D-06 MaxDP=9.59D-05 DE=-3.63D-06 OVMax= 3.03D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 1.37D-06 CP: 1.00D+00 1.13D+00 1.02D+00 9.23D-01 E= -1559.44969587287 Delta-E= -0.000001005425 Rises=F Damp=F DIIS: error= 9.15D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1559.44969587287 IErMin= 5 ErrMin= 9.15D-06 ErrMax= 9.15D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.40D-08 BMatP= 9.59D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.698D-03-0.286D-01 0.793D-01 0.295D+00 0.655D+00 Coeff: -0.698D-03-0.286D-01 0.793D-01 0.295D+00 0.655D+00 Gap= 0.285 Goal= None Shift= 0.000 RMSDP=6.59D-07 MaxDP=4.27D-05 DE=-1.01D-06 OVMax= 1.12D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 4.72D-07 CP: 1.00D+00 1.13D+00 1.05D+00 1.02D+00 9.12D-01 E= -1559.44969598029 Delta-E= -0.000000107413 Rises=F Damp=F DIIS: error= 3.78D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1559.44969598029 IErMin= 6 ErrMin= 3.78D-06 ErrMax= 3.78D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.59D-08 BMatP= 9.40D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.123D-02-0.158D-01-0.104D-01 0.450D-01 0.323D+00 0.657D+00 Coeff: 0.123D-02-0.158D-01-0.104D-01 0.450D-01 0.323D+00 0.657D+00 Gap= 0.285 Goal= None Shift= 0.000 RMSDP=2.97D-07 MaxDP=2.01D-05 DE=-1.07D-07 OVMax= 6.72D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 2.01D-07 CP: 1.00D+00 1.13D+00 1.06D+00 1.04D+00 1.01D+00 CP: 9.60D-01 E= -1559.44969600109 Delta-E= -0.000000020797 Rises=F Damp=F DIIS: error= 9.34D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1559.44969600109 IErMin= 7 ErrMin= 9.34D-07 ErrMax= 9.34D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-09 BMatP= 1.59D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.458D-03-0.161D-02-0.121D-01-0.208D-01 0.251D-01 0.221D+00 Coeff-Com: 0.788D+00 Coeff: 0.458D-03-0.161D-02-0.121D-01-0.208D-01 0.251D-01 0.221D+00 Coeff: 0.788D+00 Gap= 0.285 Goal= None Shift= 0.000 RMSDP=1.32D-07 MaxDP=9.64D-06 DE=-2.08D-08 OVMax= 2.85D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 6.65D-08 CP: 1.00D+00 1.13D+00 1.07D+00 1.06D+00 1.06D+00 CP: 1.10D+00 1.03D+00 E= -1559.44969600268 Delta-E= -0.000000001592 Rises=F Damp=F DIIS: error= 3.00D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1559.44969600268 IErMin= 8 ErrMin= 3.00D-07 ErrMax= 3.00D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.61D-10 BMatP= 1.11D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.994D-05 0.184D-02-0.307D-02-0.153D-01-0.394D-01-0.809D-02 Coeff-Com: 0.295D+00 0.769D+00 Coeff: -0.994D-05 0.184D-02-0.307D-02-0.153D-01-0.394D-01-0.809D-02 Coeff: 0.295D+00 0.769D+00 Gap= 0.285 Goal= None Shift= 0.000 RMSDP=4.82D-08 MaxDP=3.81D-06 DE=-1.59D-09 OVMax= 1.10D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 2.28D-08 CP: 1.00D+00 1.13D+00 1.07D+00 1.06D+00 1.07D+00 CP: 1.14D+00 1.14D+00 1.09D+00 E= -1559.44969600318 Delta-E= -0.000000000506 Rises=F Damp=F DIIS: error= 1.48D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1559.44969600318 IErMin= 9 ErrMin= 1.48D-07 ErrMax= 1.48D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.87D-11 BMatP= 1.61D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.553D-04 0.107D-02-0.388D-04-0.509D-02-0.220D-01-0.276D-01 Coeff-Com: 0.550D-01 0.367D+00 0.631D+00 Coeff: -0.553D-04 0.107D-02-0.388D-04-0.509D-02-0.220D-01-0.276D-01 Coeff: 0.550D-01 0.367D+00 0.631D+00 Gap= 0.285 Goal= None Shift= 0.000 RMSDP=1.30D-08 MaxDP=8.45D-07 DE=-5.06D-10 OVMax= 2.65D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 7.44D-09 CP: 1.00D+00 1.13D+00 1.07D+00 1.06D+00 1.07D+00 CP: 1.15D+00 1.16D+00 1.16D+00 1.01D+00 E= -1559.44969600332 Delta-E= -0.000000000133 Rises=F Damp=F DIIS: error= 4.10D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1559.44969600332 IErMin=10 ErrMin= 4.10D-08 ErrMax= 4.10D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.27D-12 BMatP= 2.87D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.215D-04 0.218D-03 0.382D-03-0.301D-03-0.449D-02-0.101D-01 Coeff-Com: -0.110D-01 0.531D-01 0.243D+00 0.729D+00 Coeff: -0.215D-04 0.218D-03 0.382D-03-0.301D-03-0.449D-02-0.101D-01 Coeff: -0.110D-01 0.531D-01 0.243D+00 0.729D+00 Gap= 0.285 Goal= None Shift= 0.000 RMSDP=4.27D-09 MaxDP=2.40D-07 DE=-1.33D-10 OVMax= 7.30D-07 Error on total polarization charges = 0.01178 SCF Done: E(RM062X) = -1559.44969600 A.U. after 10 cycles NFock= 10 Conv=0.43D-08 -V/T= 2.0037 KE= 1.553627559310D+03 PE=-8.763423352682D+03 EE= 3.097815161560D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.87 (included in total energy above) Leave Link 502 at Mon May 2 12:00:11 2016, MaxMem= 1073741824 cpu: 21373.4 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon May 2 12:00:11 2016, MaxMem= 1073741824 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: 1 937 NBasis= 937 NAE= 97 NBE= 97 NFC= 0 NFV= 0 NROrb= 937 NOA= 97 NOB= 97 NVA= 840 NVB= 840 **** Warning!!: The largest alpha MO coefficient is 0.45924082D+02 Leave Link 801 at Mon May 2 12:00:11 2016, MaxMem= 1073741824 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Mon May 2 12:00:11 2016, MaxMem= 1073741824 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 Mon May 2 12:00:12 2016, MaxMem= 1073741824 cpu: 1.3 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Mon May 2 12:00:12 2016, MaxMem= 1073741824 cpu: 0.2 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Mon May 2 12:00:12 2016, MaxMem= 1073741824 cpu: 0.1 (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= 72010 NPrTT= 221433 LenC2= 62586 LenP2D= 133633. 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 = 272 Leave Link 701 at Mon May 2 12:01:11 2016, MaxMem= 1073741824 cpu: 234.3 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon May 2 12:01:11 2016, MaxMem= 1073741824 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 Mon May 2 12:21:35 2016, MaxMem= 1073741824 cpu: 4892.1 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 5.53466864D-01 1.30893647D-01 6.40640336D-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 -0.000662557 0.001903584 0.000297958 2 6 -0.000705827 0.000128142 0.000093548 3 6 -0.000397417 0.000082138 -0.000038306 4 6 -0.000747889 0.000182003 -0.000072847 5 6 -0.000313137 0.000095973 -0.000183773 6 6 -0.000581330 0.000307449 -0.000248138 7 6 -0.000356453 0.000257685 -0.000271721 8 8 0.000613016 -0.000541567 0.000122060 9 14 0.000634498 -0.000615669 -0.000251726 10 1 -0.000356026 -0.000152658 0.000240269 11 6 0.008443306 -0.003703769 -0.001167406 12 6 0.001440305 0.001098525 0.000845119 13 6 0.000020794 -0.000423882 -0.000035987 14 6 0.000074866 -0.000486797 0.000073711 15 6 -0.000029461 -0.000294713 -0.000011526 16 6 0.000142265 -0.000383425 0.000192113 17 6 0.000024829 -0.000202897 0.000111983 18 6 0.000125552 -0.000217706 0.000212616 19 1 -0.000002466 0.000018347 -0.000001971 20 1 0.000006461 0.000005489 0.000013067 21 1 -0.000007484 0.000010820 -0.000006067 22 1 0.000002528 0.000003899 0.000007375 23 1 -0.000002604 -0.000003251 -0.000002022 24 1 0.000647554 -0.000290560 -0.000088216 25 1 -0.000099810 -0.000069588 -0.000047812 26 6 -0.001214922 0.001574654 0.000426183 27 6 0.002952379 -0.000703033 0.000081184 28 1 0.000007754 -0.000004145 0.000009769 29 1 -0.000022158 0.000025893 0.000050554 30 1 0.000010975 0.000037229 -0.000000275 31 1 0.000104103 -0.000146588 -0.000278863 32 1 0.001775497 -0.001484941 0.000073720 33 1 -0.001506073 0.000651793 -0.000081196 34 1 -0.006652392 0.004176301 0.004530029 35 1 -0.004438328 0.000706342 -0.002867056 36 1 0.000002160 -0.000005969 0.000013942 37 1 0.000010145 -0.000008823 0.000005630 38 6 0.000172585 -0.000151273 -0.000196693 39 6 0.000254416 -0.000046536 0.000049714 40 6 0.000056382 -0.000180683 -0.000485504 41 6 0.000232955 0.000021605 0.000029572 42 1 -0.000006080 0.000001852 0.000003049 43 6 0.000067604 -0.000082420 -0.000453125 44 1 -0.000003628 -0.000004633 0.000018012 45 6 0.000165427 0.000002274 -0.000192153 46 1 -0.000004193 0.000000129 0.000005388 47 1 -0.000001590 -0.000008531 0.000011168 48 1 -0.000004992 -0.000002368 0.000007865 49 1 0.000000120 0.000020387 -0.000005651 50 1 0.000128341 -0.001096091 -0.000537567 ------------------------------------------------------------------- Cartesian Forces: Max 0.008443306 RMS 0.001249805 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Mon May 2 12:21:35 2016, MaxMem= 1073741824 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 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 0.278193 1.791876 -0.095897 2 6 1.736570 0.806928 0.405281 3 6 2.096793 0.667240 1.743123 4 6 2.479033 0.128499 -0.560337 5 6 3.176441 -0.126305 2.108247 6 6 3.563864 -0.656379 -0.198582 7 6 3.915442 -0.786109 1.138221 8 8 -0.293324 0.740376 -1.369836 9 14 -1.168725 -0.638460 -1.362055 10 1 -0.814872 1.294590 0.654659 11 6 0.773773 2.972546 -1.467666 12 6 0.361643 3.240370 1.117972 13 6 -0.114565 -2.043705 -0.732595 14 6 0.534793 -2.891293 -1.630370 15 6 0.186312 -2.166493 0.627351 16 6 1.460383 -3.829245 -1.190314 17 6 1.111540 -3.097129 1.073622 18 6 1.751412 -3.928793 0.161986 19 1 0.321422 -2.815615 -2.691551 20 1 -0.299670 -1.515403 1.348369 21 1 1.955175 -4.479573 -1.901095 22 1 1.341278 -3.171119 2.129275 23 1 2.477149 -4.654233 0.508329 24 1 -0.654315 3.659652 1.108362 25 1 0.553163 2.926426 2.143988 26 6 1.012935 4.373263 -0.920468 27 6 1.341421 4.256784 0.573908 28 1 4.755915 -1.406701 1.421876 29 1 1.526064 1.160677 2.518123 30 1 2.187208 0.193386 -1.601434 31 1 1.800651 4.893491 -1.465613 32 1 0.098949 4.969305 -1.029991 33 1 2.367551 3.888733 0.700832 34 1 1.688975 2.522267 -1.899244 35 1 0.034577 2.930502 -2.252991 36 1 3.435463 -0.229167 3.154360 37 1 4.124620 -1.179887 -0.962297 38 6 -2.715055 -0.459959 -0.308769 39 6 -3.286986 -1.569431 0.318176 40 6 -3.359394 0.772842 -0.165470 41 6 -4.454981 -1.454670 1.062043 42 1 -2.810106 -2.540203 0.231886 43 6 -4.522888 0.896747 0.579961 44 1 -2.942834 1.654560 -0.642370 45 6 -5.072888 -0.220050 1.196289 46 1 -4.879282 -2.328595 1.540334 47 1 -5.002473 1.862513 0.679836 48 1 -5.980551 -0.126404 1.779176 49 1 -1.537657 -0.940120 -2.763310 50 1 1.279398 5.229436 1.068441 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.35493 NET REACTION COORDINATE UP TO THIS POINT = 6.86735 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. Point Number 20 in REVERSE 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 Mon May 2 12:21:37 2016, MaxMem= 1073741824 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 0.274989 1.796980 -0.094307 2 6 0 1.730908 0.807724 0.406639 3 6 0 2.093192 0.668061 1.743931 4 6 0 2.473141 0.130449 -0.560233 5 6 0 3.173564 -0.125184 2.107558 6 6 0 3.559343 -0.653253 -0.199924 7 6 0 3.912426 -0.783555 1.136492 8 8 0 -0.290488 0.737264 -1.369046 9 14 0 -1.166723 -0.640015 -1.362895 10 1 0 -0.840728 1.323010 0.641573 11 6 0 0.757772 2.975912 -1.470693 12 6 0 0.374950 3.243706 1.124234 13 6 0 -0.114149 -2.046674 -0.732854 14 6 0 0.535956 -2.894828 -1.629713 15 6 0 0.186219 -2.168728 0.627274 16 6 0 1.462079 -3.831837 -1.188578 17 6 0 1.111850 -3.098430 1.074641 18 6 0 1.752821 -3.930124 0.163861 19 1 0 0.322812 -2.821778 -2.691086 20 1 0 -0.300957 -1.518051 1.347768 21 1 0 1.957755 -4.483374 -1.897775 22 1 0 1.340927 -3.171841 2.130557 23 1 0 2.479039 -4.654654 0.511564 24 1 0 -0.634809 3.677622 1.126661 25 1 0 0.577615 2.930111 2.148491 26 6 0 1.016330 4.374339 -0.917085 27 6 0 1.359367 4.249719 0.572025 28 1 0 4.753815 -1.403263 1.418496 29 1 0 1.522570 1.160104 2.519900 30 1 0 2.177342 0.194979 -1.600287 31 1 0 1.807411 4.881788 -1.470796 32 1 0 0.115376 4.981893 -1.016983 33 1 0 2.380159 3.872243 0.686980 34 1 0 1.643189 2.543759 -1.902723 35 1 0 -0.043772 2.960460 -2.234804 36 1 0 3.432424 -0.228699 3.153503 37 1 0 4.118688 -1.175373 -0.965466 38 6 0 -2.713879 -0.461569 -0.310391 39 6 0 -3.285002 -1.570379 0.318367 40 6 0 -3.359497 0.770830 -0.169508 41 6 0 -4.453242 -1.455335 1.061825 42 1 0 -2.806580 -2.540716 0.234542 43 6 0 -4.522863 0.895241 0.575996 44 1 0 -2.945181 1.650918 -0.651457 45 6 0 -5.071971 -0.220919 1.194281 46 1 0 -4.876324 -2.328889 1.541828 47 1 0 -5.004325 1.860484 0.671344 48 1 0 -5.980080 -0.127111 1.776246 49 1 0 -1.533884 -0.943531 -2.764541 50 1 0 1.316974 5.219114 1.067590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.830102 0.000000 3 C 2.821248 1.392518 0.000000 4 C 2.797550 1.394436 2.396364 0.000000 5 C 4.116389 2.417582 1.388764 2.770027 0.000000 6 C 4.098998 2.417757 2.770206 1.387028 2.398365 7 C 4.626551 2.797119 2.405365 2.405373 1.386484 8 O 1.751492 2.691480 3.921396 2.942797 4.982996 9 Si 3.102707 3.690997 4.689401 3.806112 5.580966 10 H 1.418094 2.633254 3.201881 3.721326 4.512308 11 C 1.875473 3.028598 4.176521 3.445009 5.315706 12 C 1.894162 2.878814 3.157583 4.114876 4.488718 13 C 3.915718 3.584727 4.286794 3.385814 4.750697 14 C 4.943545 4.391302 5.147877 3.748170 5.347439 15 C 4.031798 3.360656 3.595948 3.453462 3.910440 16 C 5.855782 4.913503 5.408049 4.137242 5.247187 17 C 5.102138 4.010922 3.949359 3.866728 3.762682 18 C 5.920334 4.744115 4.873990 4.187055 4.502670 19 H 5.298913 4.975130 5.914609 4.228486 6.198821 20 H 3.660700 3.228533 3.266187 3.748818 3.819641 21 H 6.747373 5.775595 6.310122 4.831356 6.042739 22 H 5.547560 4.354414 3.931950 4.407650 3.555448 23 H 6.844596 5.514371 5.477125 4.903672 4.852387 24 H 2.419774 3.788319 4.108585 5.008732 5.470575 25 H 2.530950 2.978029 2.752728 4.332241 4.009421 26 C 2.805233 3.870867 4.687978 4.501138 5.835052 27 C 2.763296 3.465938 3.839289 4.414848 4.978850 28 H 5.708766 3.879470 3.387507 3.386608 2.146040 29 H 2.965830 2.152545 1.081594 3.383932 2.132551 30 H 2.907461 2.145346 3.378562 1.083224 3.852672 31 H 3.709324 4.486492 5.307696 4.883395 6.304027 32 H 3.319711 4.696842 5.490314 5.413334 6.722909 33 H 3.057592 3.145059 3.386190 3.945277 4.315896 34 H 2.387471 2.890443 4.125388 2.883603 5.054469 35 H 2.457035 3.842002 5.064785 4.141015 6.223227 36 H 4.961959 3.393316 2.141171 3.852407 1.082462 37 H 4.936378 3.393647 3.852494 2.139441 3.382252 38 C 3.752475 4.677752 5.348293 5.226671 6.373509 39 C 4.917616 5.551803 5.997318 6.068029 6.855864 40 C 3.777317 5.123039 5.779587 5.880682 6.976300 41 C 5.854089 6.617735 6.915915 7.288386 7.812236 42 H 5.331024 5.641850 6.048328 5.970113 6.716034 43 C 4.927659 6.256676 6.722193 7.128815 7.913403 44 H 3.271276 4.867890 5.664724 5.628354 6.943036 45 C 5.858528 6.925146 7.240992 7.754385 8.296510 46 H 6.799688 7.401521 7.589250 8.030046 8.365229 47 H 5.334924 6.822151 7.276474 7.773179 8.537181 48 H 6.806393 7.887273 8.112402 8.773963 9.159638 49 H 4.232324 4.876693 6.006598 4.697729 6.824009 50 H 3.761216 4.479795 4.666052 5.466356 5.752390 6 7 8 9 10 6 C 0.000000 7 C 1.388400 0.000000 8 O 4.256946 5.123974 0.000000 9 Si 4.867071 5.662623 1.632397 0.000000 10 H 4.896362 5.222551 2.165284 2.824471 0.000000 11 C 4.757573 5.557234 2.474011 4.097588 3.122331 12 C 5.203849 5.360291 3.597430 4.862700 2.323770 13 C 3.964869 4.615543 2.861144 1.866428 3.711029 14 C 4.026143 4.848703 3.734039 2.838043 4.984392 15 C 3.789312 4.007821 3.557715 2.850998 3.639651 16 C 3.934380 4.549965 4.897013 4.138685 5.935050 17 C 3.686954 3.633965 4.759276 4.144548 4.852756 18 C 3.759487 3.938376 5.320660 4.656128 5.877935 19 H 4.624232 5.629391 3.845869 2.956839 5.444237 20 H 4.247957 4.282139 3.530954 2.977951 2.976860 21 H 4.485265 5.168769 5.708696 4.981954 6.927762 22 H 4.086050 3.647559 5.494528 4.990256 5.213480 23 H 4.205292 4.174990 6.346633 5.737813 6.838876 24 H 6.173104 6.370207 3.872056 5.012266 2.412863 25 H 5.219795 5.092781 4.235003 5.302674 2.620166 26 C 5.679606 6.261663 3.891062 5.487095 3.897266 27 C 5.429082 5.671911 4.339023 5.833913 3.662087 28 H 2.146756 1.082359 6.147947 6.585701 6.271769 29 H 3.851513 3.376839 4.311598 5.054584 3.023215 30 H 2.142532 3.384968 2.537268 3.454901 3.925192 31 H 5.943153 6.582184 4.646355 6.272752 4.913211 32 H 6.654575 7.231558 4.278499 5.776615 4.129451 33 H 4.759958 4.922028 4.603010 6.094492 4.107890 34 H 4.097811 5.045521 2.699508 4.280588 3.759456 35 H 5.493824 6.405840 2.398542 3.871003 3.404398 36 H 3.382577 2.146299 5.936885 6.459039 5.193979 37 H 1.082372 2.148091 4.823059 5.327300 5.781029 38 C 6.277123 6.790072 2.903579 1.879708 2.756747 39 C 6.924941 7.286384 4.140011 2.859953 3.801400 40 C 7.063943 7.550008 3.295275 2.867563 2.703138 41 C 8.150882 8.392930 5.295767 4.164760 4.576688 42 H 6.654041 7.003298 4.432535 2.975501 4.354151 43 C 8.265710 8.618969 4.660595 4.168932 3.707480 44 H 6.915340 7.493344 2.897774 2.986207 2.491620 45 C 8.753874 9.002182 5.509205 4.686764 4.537909 46 H 8.775075 8.932776 6.237337 5.005083 5.516599 47 H 8.967408 9.312130 5.257858 5.011768 4.198251 48 H 9.756161 9.934882 6.558312 5.769375 5.459238 49 H 5.709858 6.701190 2.513664 1.480385 4.149613 50 H 6.412450 6.540119 5.348656 6.812151 4.474013 11 12 13 14 15 11 C 0.000000 12 C 2.636648 0.000000 13 C 5.150828 5.628153 0.000000 14 C 5.877081 6.729914 1.395120 0.000000 15 C 5.585290 5.438477 1.398237 2.396566 0.000000 16 C 6.849897 7.522915 2.424662 1.389349 2.773277 17 C 6.595584 6.384995 2.424108 2.772479 1.386100 18 C 7.166256 7.367813 2.799474 2.401979 2.402396 19 H 5.940687 7.165855 2.150906 1.085024 3.384766 20 H 5.409282 4.814680 2.154837 3.385459 1.086201 21 H 7.567252 8.446630 3.404018 2.148685 3.856397 22 H 7.148702 6.565443 3.403288 3.855431 2.144631 23 H 8.069550 8.196746 3.882623 3.384912 3.383820 24 H 3.029509 1.099046 6.041229 7.222561 5.924802 25 H 3.623954 1.090191 5.792156 6.943089 5.335303 26 C 1.526084 2.420058 6.522372 7.319795 6.773910 27 C 2.481370 1.511977 6.596857 7.521317 6.525013 28 H 6.594919 6.391821 5.360911 5.413565 4.698393 29 H 4.450496 2.757955 4.852080 5.885166 4.055735 30 H 3.124990 4.468374 3.320901 3.498846 3.809687 31 H 2.175800 3.386656 7.227762 7.881473 7.532592 32 H 2.154643 2.770105 7.038051 7.911704 7.337574 33 H 2.844486 2.146419 6.578076 7.386570 6.427307 34 H 1.075811 3.355715 5.052614 5.556863 5.543571 35 H 1.107510 3.396865 5.228020 5.914949 5.878176 36 H 6.229485 5.052096 5.566595 6.194912 4.547899 37 H 5.365089 6.157165 4.327839 4.029109 4.357509 38 C 5.021448 5.032700 3.074025 4.268816 3.493448 39 C 6.341414 6.100827 3.374349 4.488753 3.535933 40 C 4.848440 4.662078 4.334509 5.544710 4.674181 41 C 7.294126 6.737679 4.732682 5.848813 4.714061 42 H 6.785693 6.661323 2.903294 3.843617 3.041293 43 C 6.033510 5.459343 5.459369 6.694881 5.618363 44 H 4.017290 4.088193 4.657633 5.808537 5.102011 45 C 7.162940 6.455810 5.623808 6.824483 5.635958 46 H 8.304170 7.668381 5.285085 6.298550 5.146980 47 H 6.247741 5.572703 6.414941 7.655232 6.571016 48 H 8.097532 7.223153 6.662540 7.856178 6.596331 49 H 4.720991 6.024879 2.712992 3.062618 3.995532 50 H 3.433299 2.189260 7.621115 8.586123 7.486835 16 17 18 19 20 16 C 0.000000 17 C 2.404726 0.000000 18 C 1.386824 1.389992 0.000000 19 H 2.139083 3.857436 3.379952 0.000000 20 H 3.859397 2.137339 3.381971 4.289654 0.000000 21 H 1.083123 3.386573 2.144394 2.462373 4.942516 22 H 3.386286 1.082970 2.147683 4.940378 2.458365 23 H 2.145162 2.146647 1.083160 4.273841 4.273861 24 H 8.133218 6.997742 8.031535 7.598318 5.211081 25 H 7.592249 6.146696 7.237588 7.521347 4.604258 26 C 8.222756 7.734234 8.406840 7.443934 6.448648 27 C 8.271748 7.369476 8.199465 7.856743 6.051911 28 H 4.850807 4.031841 4.118872 6.207627 5.056570 29 H 6.218998 4.515814 5.613765 6.667022 3.445527 30 H 4.110518 4.374592 4.506541 3.705395 4.215147 31 H 8.725031 8.405173 8.962414 7.939652 7.303934 32 H 8.917673 8.405919 9.137815 7.983918 6.929261 33 H 7.982070 7.095715 7.845008 7.775213 6.056426 34 H 6.418023 6.401665 6.796613 5.581568 5.553710 35 H 7.035444 6.999859 7.514086 5.811786 5.740908 36 H 5.976498 4.235810 5.045748 7.110061 4.342953 37 H 3.763529 4.111114 3.802809 4.482978 5.000174 38 C 5.437697 4.848459 5.675138 4.523250 3.112530 39 C 5.469904 4.715845 5.565242 4.862009 3.157045 40 C 6.743193 6.042518 6.953121 5.729275 4.110447 41 C 6.760407 5.802601 6.741375 6.225930 4.162592 42 H 4.681209 4.046097 4.766926 4.293180 2.926306 43 C 7.828060 6.924453 7.927056 6.926083 4.923831 44 H 7.055001 6.480372 7.340571 5.902955 4.585977 45 C 7.836488 6.821585 7.835671 7.138923 4.946583 46 H 7.063237 6.055467 6.957607 6.722463 4.650710 47 H 8.813411 7.884229 8.913344 7.849070 5.830414 48 H 8.826149 7.721169 8.767009 8.181976 5.862657 49 H 4.449917 5.136420 5.319558 2.642069 4.331428 50 H 9.329044 8.320076 9.204089 8.931515 6.934378 21 22 23 24 25 21 H 0.000000 22 H 4.281128 0.000000 23 H 2.471030 2.472887 0.000000 24 H 9.081324 7.199061 8.916345 0.000000 25 H 8.557851 6.149536 7.988968 1.752963 0.000000 26 C 8.961423 8.144834 9.257606 2.718193 3.417019 27 C 9.095322 7.583463 8.974696 2.147477 2.199488 28 H 5.320027 3.909311 4.070464 7.412006 6.062316 29 H 7.180117 4.353198 6.225725 3.596289 2.040542 30 H 4.692942 5.094533 5.298102 5.241492 4.908504 31 H 9.376095 8.834494 9.763430 3.763142 4.291931 32 H 9.683049 8.825665 10.039243 2.618991 3.800486 33 H 8.756467 7.265194 8.529275 3.053068 2.504554 34 H 7.034171 7.001913 7.638362 3.956272 4.206786 35 H 7.715592 7.653684 8.479214 3.487563 4.427224 36 H 6.767002 3.752715 5.241933 5.992479 4.374707 37 H 4.059766 4.613805 4.120129 7.108044 6.252274 38 C 6.365443 5.453921 6.724877 4.849799 5.327619 39 C 6.394007 5.219955 6.540202 5.934507 6.206737 40 C 7.672466 6.552018 7.999265 4.189680 5.053362 41 C 7.683042 6.136854 7.654734 6.397803 6.761842 42 H 5.569523 4.603803 5.699407 6.646818 6.711626 43 C 8.777668 7.303551 8.934882 4.812675 5.712120 44 H 7.951203 7.026331 8.398513 3.550641 4.678262 45 C 8.783301 7.121082 8.783043 5.906911 6.538909 46 H 7.948415 6.301696 7.782800 7.364848 7.600696 47 H 9.762964 8.228962 9.923371 4.754154 5.872319 48 H 9.771626 7.936817 9.677539 6.593169 7.244898 49 H 5.047109 6.098515 6.372507 6.107769 6.603136 50 H 10.165740 8.458050 9.957453 2.487799 2.637145 26 27 28 29 30 26 C 0.000000 27 C 1.533183 0.000000 28 H 7.266665 6.647932 0.000000 29 H 4.732912 3.656033 4.269062 0.000000 30 H 4.391100 4.672144 4.278510 4.282072 0.000000 31 H 1.090830 2.184804 7.518722 5.464222 4.703168 32 H 1.091247 2.146751 8.259352 5.394053 5.244663 33 H 2.164521 1.094403 5.830980 3.383897 4.335320 34 H 2.171511 3.019144 6.023743 4.635585 2.427664 35 H 2.204372 3.392533 7.443489 5.319955 3.603310 36 H 6.602662 5.569364 2.477080 2.444947 4.934901 37 H 6.358166 6.277687 2.477618 4.933767 2.459612 38 C 6.137470 6.290169 7.722843 5.346763 5.100876 39 C 7.440933 7.450373 8.115467 5.951053 6.052680 40 C 5.717693 5.909333 8.548349 5.587399 5.747636 41 C 8.235132 8.159288 9.214111 6.684073 7.333146 42 H 7.984916 7.973646 7.736609 6.136813 5.974120 43 C 6.709402 6.771497 9.594253 6.355799 7.079500 44 H 4.814681 5.174922 8.537404 5.500836 5.409277 45 C 7.914649 7.857221 9.899206 6.866764 7.780432 46 H 9.257586 9.116054 9.675307 7.353607 8.123854 47 H 6.714973 6.798154 10.316569 6.819681 7.714309 48 H 8.744532 8.629848 10.815409 7.648510 8.834492 49 H 6.180326 6.817141 7.565997 6.456973 4.052763 50 H 2.177835 1.089546 7.469331 4.315906 5.753237 31 32 33 34 35 31 H 0.000000 32 H 1.754693 0.000000 33 H 2.450146 3.043690 0.000000 34 H 2.383256 3.010523 3.002425 0.000000 35 H 2.775264 2.365293 3.904307 1.769112 0.000000 36 H 7.081093 7.452920 4.899870 6.037657 7.161600 37 H 6.502812 7.344460 5.588515 4.564920 6.003533 38 C 7.095073 6.175373 6.762093 5.527346 4.747959 39 C 8.412148 7.501867 7.864608 6.793117 6.128030 40 C 6.729804 5.525035 6.579968 5.583384 4.478164 41 C 9.261159 8.162819 8.672887 7.870690 7.057650 42 H 8.904530 8.166627 8.260328 7.086623 6.632776 43 C 7.755919 6.383696 7.518416 6.847033 5.676969 44 H 5.804909 4.538284 5.923255 4.839005 3.555286 45 C 8.970292 7.672517 8.517368 7.894824 6.867501 46 H 10.283097 9.214777 9.583389 8.838081 8.098995 47 H 7.753502 6.229365 7.653628 7.161154 5.853437 48 H 9.812103 8.429629 9.331395 8.875956 7.801369 49 H 6.839032 6.394112 7.101014 4.795592 4.212148 50 H 2.607243 2.417758 1.757637 4.010823 4.225986 36 37 38 39 40 36 H 0.000000 37 H 4.281711 0.000000 38 C 7.059025 6.900914 0.000000 39 C 7.413630 7.524552 1.396775 0.000000 40 C 7.627034 7.768173 1.398384 2.392663 0.000000 41 C 8.250060 8.812848 2.428154 1.389514 2.769164 42 H 7.265737 7.159855 2.151372 1.085112 3.381614 43 C 8.437617 9.018867 2.428794 2.770913 1.387327 44 H 7.660582 7.614773 2.152307 3.381241 1.085581 45 C 8.727161 9.489136 2.807587 2.404480 2.403342 46 H 8.720297 9.408898 3.404962 2.145809 3.851973 47 H 9.039056 9.753202 3.406153 3.853763 2.144723 48 H 9.513274 10.516699 3.890242 3.387016 3.385220 49 H 7.758765 5.936497 2.765416 3.600511 3.606396 50 H 6.205226 7.271340 7.100477 8.236306 6.571683 41 42 43 44 45 41 C 0.000000 42 H 2.138679 0.000000 43 C 2.401267 3.855908 0.000000 44 H 3.854658 4.286490 2.137000 0.000000 45 C 1.387138 3.381501 1.389104 3.381384 0.000000 46 H 1.082820 2.457174 3.384196 4.937476 2.145368 47 H 3.383906 4.938769 1.082862 2.456378 2.147156 48 H 2.146115 4.274745 2.146924 4.273844 1.082657 49 H 4.840008 3.628396 4.845025 3.631535 5.358404 50 H 8.822908 8.826814 7.282942 5.818343 8.392177 46 47 48 49 50 46 H 0.000000 47 H 4.280768 0.000000 48 H 2.474077 2.474558 0.000000 49 H 5.624583 5.631320 6.407335 0.000000 50 H 9.775183 7.169117 9.073661 7.796846 0.000000 Symmetry turned off by external request. Stoichiometry C22H25OPSi Framework group C1[X(C22H25OPSi)] Deg. of freedom 144 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2266350 0.1974660 0.1288308 Leave Link 202 at Mon May 2 12:21:38 2016, MaxMem= 1073741824 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. 937 basis functions, 1511 primitive gaussians, 1062 cartesian basis functions 97 alpha electrons 97 beta electrons nuclear repulsion energy 2552.5044737101 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= 50 NActive= 50 NUniq= 50 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= -0.0044253385 Hartrees. Nuclear repulsion after empirical dispersion term = 2552.5000483716 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= 50. 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 : 1,4-Dioxane, Eps= 2.079130 Eps(inf)= 1.922800 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 50 GePol: Total number of spheres = 50 GePol: Number of exposed spheres = 49 ( 98.00%) GePol: Number of points = 3776 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.67D-10 GePol: Maximum weight of points = 0.20664 GePol: Number of points with low weight = 222 GePol: Fraction of low-weight points (<1% of avg) = 5.88% GePol: Cavity surface area = 408.841 Ang**2 GePol: Cavity volume = 525.969 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0093409751 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2552.4907073965 Hartrees. Leave Link 301 at Mon May 2 12:21:38 2016, MaxMem= 1073741824 cpu: 0.5 (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= 72010 NPrTT= 221433 LenC2= 62588 LenP2D= 133630. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 937 RedAO= T EigKep= 5.87D-06 NBF= 937 NBsUse= 937 1.00D-06 EigRej= -1.00D+00 NBFU= 937 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= 1041 1041 1041 1041 1042 MxSgAt= 50 MxSgA2= 50. Leave Link 302 at Mon May 2 12:21:43 2016, MaxMem= 1073741824 cpu: 18.9 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon May 2 12:21:43 2016, MaxMem= 1073741824 cpu: 1.2 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "red1_m1IRC2r_H25C22OSiP_m062xdef2tzvp_373diosmd.chk" B after Tr= -0.000211 0.000270 0.000008 Rot= 1.000000 -0.000016 -0.000051 0.000007 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= -1558.86728666884 Leave Link 401 at Mon May 2 12:22:08 2016, MaxMem= 1073741824 cpu: 100.0 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 3402318 IEndB= 3402318 NGot= 1073741824 MDV= 1071472637 LenX= 1071472637 LenY= 1070343731 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= 42774528. Iteration 1 A*A^-1 deviation from unit magnitude is 8.66D-15 for 2060. Iteration 1 A*A^-1 deviation from orthogonality is 7.50D-15 for 3430 1135. Iteration 1 A^-1*A deviation from unit magnitude is 1.01D-14 for 3329. Iteration 1 A^-1*A deviation from orthogonality is 3.57D-14 for 3232 2904. E= -1559.44880451783 DIIS: error= 6.55D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1559.44880451783 IErMin= 1 ErrMin= 6.55D-04 ErrMax= 6.55D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.76D-04 BMatP= 6.76D-04 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.55D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.688 Goal= None Shift= 0.000 RMSDP=4.95D-05 MaxDP=3.27D-03 OVMax= 6.44D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 4.95D-05 CP: 1.00D+00 E= -1559.44964661606 Delta-E= -0.000842098233 Rises=F Damp=F DIIS: error= 1.42D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1559.44964661606 IErMin= 2 ErrMin= 1.42D-04 ErrMax= 1.42D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.97D-05 BMatP= 6.76D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.42D-03 Coeff-Com: -0.463D-01 0.105D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.462D-01 0.105D+01 Gap= 0.285 Goal= None Shift= 0.000 RMSDP=1.11D-05 MaxDP=7.70D-04 DE=-8.42D-04 OVMax= 2.30D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 9.19D-06 CP: 1.00D+00 1.12D+00 E= -1559.44968194239 Delta-E= -0.000035326332 Rises=F Damp=F DIIS: error= 6.55D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1559.44968194239 IErMin= 3 ErrMin= 6.55D-05 ErrMax= 6.55D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.19D-06 BMatP= 1.97D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.357D-01 0.299D+00 0.737D+00 Coeff: -0.357D-01 0.299D+00 0.737D+00 Gap= 0.285 Goal= None Shift= 0.000 RMSDP=4.51D-06 MaxDP=2.35D-04 DE=-3.53D-05 OVMax= 5.76D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 4.39D-06 CP: 1.00D+00 1.14D+00 9.52D-01 E= -1559.44968672126 Delta-E= -0.000004778872 Rises=F Damp=F DIIS: error= 2.79D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1559.44968672126 IErMin= 4 ErrMin= 2.79D-05 ErrMax= 2.79D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-06 BMatP= 5.19D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.920D-02-0.148D-01 0.348D+00 0.676D+00 Coeff: -0.920D-02-0.148D-01 0.348D+00 0.676D+00 Gap= 0.285 Goal= None Shift= 0.000 RMSDP=2.01D-06 MaxDP=9.53D-05 DE=-4.78D-06 OVMax= 3.99D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 1.47D-06 CP: 1.00D+00 1.15D+00 1.09D+00 8.82D-01 E= -1559.44968823290 Delta-E= -0.000001511634 Rises=F Damp=F DIIS: error= 9.14D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1559.44968823290 IErMin= 5 ErrMin= 9.14D-06 ErrMax= 9.14D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-07 BMatP= 1.51D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.124D-02-0.320D-01 0.100D+00 0.309D+00 0.624D+00 Coeff: -0.124D-02-0.320D-01 0.100D+00 0.309D+00 0.624D+00 Gap= 0.285 Goal= None Shift= 0.000 RMSDP=7.34D-07 MaxDP=4.24D-05 DE=-1.51D-06 OVMax= 1.07D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 5.53D-07 CP: 1.00D+00 1.15D+00 1.11D+00 9.64D-01 8.54D-01 E= -1559.44968835826 Delta-E= -0.000000125365 Rises=F Damp=F DIIS: error= 3.23D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1559.44968835826 IErMin= 6 ErrMin= 3.23D-06 ErrMax= 3.23D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-08 BMatP= 1.34D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.105D-02-0.136D-01-0.122D-01 0.350D-01 0.284D+00 0.706D+00 Coeff: 0.105D-02-0.136D-01-0.122D-01 0.350D-01 0.284D+00 0.706D+00 Gap= 0.285 Goal= None Shift= 0.000 RMSDP=3.04D-07 MaxDP=1.89D-05 DE=-1.25D-07 OVMax= 6.29D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 2.06D-07 CP: 1.00D+00 1.15D+00 1.12D+00 9.78D-01 9.68D-01 CP: 1.05D+00 E= -1559.44968837818 Delta-E= -0.000000019919 Rises=F Damp=F DIIS: error= 7.97D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1559.44968837818 IErMin= 7 ErrMin= 7.97D-07 ErrMax= 7.97D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.74D-10 BMatP= 1.66D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.392D-03-0.161D-02-0.118D-01-0.118D-01 0.379D-01 0.210D+00 Coeff-Com: 0.777D+00 Coeff: 0.392D-03-0.161D-02-0.118D-01-0.118D-01 0.379D-01 0.210D+00 Coeff: 0.777D+00 Gap= 0.285 Goal= None Shift= 0.000 RMSDP=1.06D-07 MaxDP=7.54D-06 DE=-1.99D-08 OVMax= 2.22D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 6.24D-08 CP: 1.00D+00 1.15D+00 1.12D+00 9.90D-01 9.85D-01 CP: 1.15D+00 1.11D+00 E= -1559.44968837946 Delta-E= -0.000000001275 Rises=F Damp=F DIIS: error= 3.97D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1559.44968837946 IErMin= 8 ErrMin= 3.97D-07 ErrMax= 3.97D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.67D-10 BMatP= 8.74D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.197D-04 0.146D-02-0.400D-02-0.112D-01-0.267D-01-0.120D-01 Coeff-Com: 0.378D+00 0.674D+00 Coeff: 0.197D-04 0.146D-02-0.400D-02-0.112D-01-0.267D-01-0.120D-01 Coeff: 0.378D+00 0.674D+00 Gap= 0.285 Goal= None Shift= 0.000 RMSDP=4.76D-08 MaxDP=3.38D-06 DE=-1.28D-09 OVMax= 9.89D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 2.66D-08 CP: 1.00D+00 1.15D+00 1.13D+00 9.92D-01 9.96D-01 CP: 1.18D+00 1.22D+00 1.02D+00 E= -1559.44968837963 Delta-E= -0.000000000172 Rises=F Damp=F DIIS: error= 1.36D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1559.44968837963 IErMin= 9 ErrMin= 1.36D-07 ErrMax= 1.36D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.31D-11 BMatP= 2.67D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.380D-04 0.872D-03-0.363D-03-0.344D-02-0.165D-01-0.330D-01 Coeff-Com: 0.655D-01 0.307D+00 0.680D+00 Coeff: -0.380D-04 0.872D-03-0.363D-03-0.344D-02-0.165D-01-0.330D-01 Coeff: 0.655D-01 0.307D+00 0.680D+00 Gap= 0.285 Goal= None Shift= 0.000 RMSDP=1.73D-08 MaxDP=1.21D-06 DE=-1.72D-10 OVMax= 3.34D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 9.75D-09 CP: 1.00D+00 1.15D+00 1.13D+00 9.93D-01 9.98D-01 CP: 1.20D+00 1.26D+00 1.14D+00 1.05D+00 E= -1559.44968837965 Delta-E= -0.000000000023 Rises=F Damp=F DIIS: error= 3.37D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1559.44968837965 IErMin=10 ErrMin= 3.37D-08 ErrMax= 3.37D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.25D-12 BMatP= 3.31D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.201D-04 0.213D-03 0.331D-03-0.135D-03-0.381D-02-0.129D-01 Coeff-Com: -0.195D-01 0.451D-01 0.276D+00 0.715D+00 Coeff: -0.201D-04 0.213D-03 0.331D-03-0.135D-03-0.381D-02-0.129D-01 Coeff: -0.195D-01 0.451D-01 0.276D+00 0.715D+00 Gap= 0.285 Goal= None Shift= 0.000 RMSDP=5.29D-09 MaxDP=3.47D-07 DE=-2.27D-11 OVMax= 1.06D-06 Error on total polarization charges = 0.01177 SCF Done: E(RM062X) = -1559.44968838 A.U. after 10 cycles NFock= 10 Conv=0.53D-08 -V/T= 2.0037 KE= 1.553643567630D+03 PE=-8.763367307474D+03 EE= 3.097783344068D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.86 (included in total energy above) Leave Link 502 at Mon May 2 13:51:19 2016, MaxMem= 1073741824 cpu: 21379.3 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon May 2 13:51:19 2016, MaxMem= 1073741824 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: 1 937 NBasis= 937 NAE= 97 NBE= 97 NFC= 0 NFV= 0 NROrb= 937 NOA= 97 NOB= 97 NVA= 840 NVB= 840 **** Warning!!: The largest alpha MO coefficient is 0.45842505D+02 Leave Link 801 at Mon May 2 13:51:19 2016, MaxMem= 1073741824 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1101.exe) Using compressed storage, NAtomX= 50. Will process 51 centers per pass. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 72010 NPrTT= 221433 LenC2= 62588 LenP2D= 133630. LDataN: DoStor=T MaxTD1= 7 Len= 274 Number of processors reduced to 3 by ecpmxn. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. Leave Link 1101 at Mon May 2 13:51:30 2016, MaxMem= 1073741824 cpu: 38.4 (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 Mon May 2 13:51:30 2016, MaxMem= 1073741824 cpu: 1.4 (Enter /mnt/data/applications/G09/g09/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 50. Integral derivatives from FoFJK, PRISM(SPDF). Do as many integral derivatives as possible in FoFJK. G2DrvN: MDV= 1073741320. G2DrvN: will do 51 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= 2.0791, EpsInf= 1.9228) 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 = 272 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 Mon May 2 19:18:33 2016, MaxMem= 1073741824 cpu: 78378.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.0791, EpsInf= 1.9228) 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= 1073740383 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= 153 IRICut= 382 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= 153 NMatS0= 153 NMatT0= 0 NMatD0= 153 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 147 vectors produced by pass 0 Test12= 8.15D-14 1.00D-09 XBig12= 1.01D-01 8.07D-02. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 8.15D-14 1.00D-09 XBig12= 1.22D-02 1.58D-02. 147 vectors produced by pass 2 Test12= 8.15D-14 1.00D-09 XBig12= 2.33D-04 2.49D-03. 147 vectors produced by pass 3 Test12= 8.15D-14 1.00D-09 XBig12= 2.72D-06 1.28D-04. 147 vectors produced by pass 4 Test12= 8.15D-14 1.00D-09 XBig12= 2.40D-08 1.27D-05. 147 vectors produced by pass 5 Test12= 8.15D-14 1.00D-09 XBig12= 1.69D-10 8.93D-07. 128 vectors produced by pass 6 Test12= 8.15D-14 1.00D-09 XBig12= 8.31D-13 5.48D-08. 24 vectors produced by pass 7 Test12= 8.15D-14 1.00D-09 XBig12= 3.79D-15 3.86D-09. 24 vectors produced by pass 8 Test12= 8.15D-14 1.00D-09 XBig12= 1.86D-14 1.13D-08. 24 vectors produced by pass 9 Test12= 8.15D-14 1.00D-09 XBig12= 3.70D-14 1.09D-08. 20 vectors produced by pass 10 Test12= 8.15D-14 1.00D-09 XBig12= 5.77D-14 1.08D-08. 10 vectors produced by pass 11 Test12= 8.15D-14 1.00D-09 XBig12= 1.81D-14 6.09D-09. 8 vectors produced by pass 12 Test12= 8.15D-14 1.00D-09 XBig12= 1.32D-14 6.76D-09. 8 vectors produced by pass 13 Test12= 8.15D-14 1.00D-09 XBig12= 1.53D-14 6.46D-09. 7 vectors produced by pass 14 Test12= 8.15D-14 1.00D-09 XBig12= 8.54D-15 4.69D-09. 7 vectors produced by pass 15 Test12= 8.15D-14 1.00D-09 XBig12= 1.27D-14 4.90D-09. 7 vectors produced by pass 16 Test12= 8.15D-14 1.00D-09 XBig12= 1.40D-14 5.59D-09. 7 vectors produced by pass 17 Test12= 8.15D-14 1.00D-09 XBig12= 1.78D-14 8.12D-09. 5 vectors produced by pass 18 Test12= 8.15D-14 1.00D-09 XBig12= 9.14D-15 5.14D-09. 4 vectors produced by pass 19 Test12= 8.15D-14 1.00D-09 XBig12= 6.91D-15 4.42D-09. 4 vectors produced by pass 20 Test12= 8.15D-14 1.00D-09 XBig12= 8.59D-15 3.91D-09. 4 vectors produced by pass 21 Test12= 8.15D-14 1.00D-09 XBig12= 1.54D-14 5.90D-09. 4 vectors produced by pass 22 Test12= 8.15D-14 1.00D-09 XBig12= 1.16D-14 5.07D-09. 4 vectors produced by pass 23 Test12= 8.15D-14 1.00D-09 XBig12= 1.41D-14 6.02D-09. 3 vectors produced by pass 24 Test12= 8.15D-14 1.00D-09 XBig12= 9.29D-15 4.29D-09. 3 vectors produced by pass 25 Test12= 8.15D-14 1.00D-09 XBig12= 7.76D-15 4.95D-09. 3 vectors produced by pass 26 Test12= 8.15D-14 1.00D-09 XBig12= 8.22D-15 3.93D-09. 3 vectors produced by pass 27 Test12= 8.15D-14 1.00D-09 XBig12= 5.35D-15 3.99D-09. 3 vectors produced by pass 28 Test12= 8.15D-14 1.00D-09 XBig12= 5.36D-15 3.61D-09. 3 vectors produced by pass 29 Test12= 8.15D-14 1.00D-09 XBig12= 4.55D-15 2.85D-09. 3 vectors produced by pass 30 Test12= 8.15D-14 1.00D-09 XBig12= 4.15D-15 3.05D-09. 3 vectors produced by pass 31 Test12= 8.15D-14 1.00D-09 XBig12= 5.98D-15 3.24D-09. 3 vectors produced by pass 32 Test12= 8.15D-14 1.00D-09 XBig12= 8.81D-15 4.01D-09. 3 vectors produced by pass 33 Test12= 8.15D-14 1.00D-09 XBig12= 6.28D-15 3.78D-09. 3 vectors produced by pass 34 Test12= 8.15D-14 1.00D-09 XBig12= 5.08D-15 3.55D-09. 3 vectors produced by pass 35 Test12= 8.15D-14 1.00D-09 XBig12= 5.08D-15 2.74D-09. 3 vectors produced by pass 36 Test12= 8.15D-14 1.00D-09 XBig12= 9.44D-15 4.68D-09. 3 vectors produced by pass 37 Test12= 8.15D-14 1.00D-09 XBig12= 5.28D-15 3.71D-09. 3 vectors produced by pass 38 Test12= 8.15D-14 1.00D-09 XBig12= 5.66D-15 2.96D-09. 3 vectors produced by pass 39 Test12= 8.15D-14 1.00D-09 XBig12= 4.29D-15 3.16D-09. 3 vectors produced by pass 40 Test12= 8.15D-14 1.00D-09 XBig12= 7.28D-15 3.42D-09. 2 vectors produced by pass 41 Test12= 8.15D-14 1.00D-09 XBig12= 1.40D-15 1.69D-09. InvSVY: IOpt=1 It= 1 EMax= 9.99D-16 Solved reduced A of dimension 1234 with 153 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 May 3 22:31:47 2016, MaxMem= 1073741824 cpu: 391475.8 (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= 72010 NPrTT= 221433 LenC2= 62588 LenP2D= 133630. 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 = 272 Leave Link 701 at Tue May 3 22:38:20 2016, MaxMem= 1073741824 cpu: 1565.8 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue May 3 22:38:20 2016, MaxMem= 1073741824 cpu: 0.1 (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 May 4 03:07:16 2016, MaxMem= 1073741824 cpu: 64471.0 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 5.63597867D-01 1.40040009D-01 6.48417257D-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 -0.002686688 0.002327937 0.001019773 2 6 -0.000888294 0.000149399 0.000103867 3 6 -0.000504528 0.000048526 0.000095899 4 6 -0.001053934 0.000229008 -0.000098181 5 6 -0.000422090 0.000131810 -0.000248999 6 6 -0.000730305 0.000463808 -0.000380185 7 6 -0.000447964 0.000353912 -0.000452811 8 8 0.000677495 -0.001053829 0.000292584 9 14 0.000829533 -0.000729371 -0.000411766 10 1 0.001086953 -0.000077344 -0.000278897 11 6 -0.021100531 0.007598811 -0.000949414 12 6 0.001883977 0.000944513 0.001151667 13 6 0.000056178 -0.000469163 -0.000064598 14 6 0.000119686 -0.000609770 0.000095674 15 6 -0.000027109 -0.000334217 -0.000028862 16 6 0.000206900 -0.000490637 0.000298173 17 6 0.000018441 -0.000198257 0.000171977 18 6 0.000184747 -0.000237130 0.000342453 19 1 -0.000052871 0.000166935 -0.000010002 20 1 0.000012168 0.000050566 0.000047631 21 1 -0.000091280 0.000118853 -0.000074157 22 1 -0.000007869 0.000015559 -0.000036641 23 1 -0.000067098 0.000037868 -0.000094374 24 1 0.000504572 -0.000932722 -0.000273858 25 1 -0.000450066 -0.000103099 -0.000227485 26 6 0.001871457 -0.000357219 -0.000334698 27 6 0.002342171 -0.001295281 -0.000823079 28 1 0.000101857 -0.000107386 0.000086364 29 1 0.000081157 -0.000034549 0.000011715 30 1 0.000239733 -0.000033981 0.000036977 31 1 -0.000179229 0.000013092 0.000065650 32 1 -0.000898100 0.000113700 -0.000184304 33 1 0.000362411 -0.000273404 0.000052210 34 1 0.007428178 -0.004935449 -0.006006524 35 1 0.010930277 -0.000883409 0.007629444 36 1 0.000094326 -0.000047458 0.000077474 37 1 0.000159920 -0.000086014 0.000068764 38 6 0.000195587 -0.000195993 -0.000226171 39 6 0.000370840 -0.000073154 0.000159597 40 6 -0.000038845 -0.000249858 -0.000750437 41 6 0.000323622 0.000028050 0.000109779 42 1 -0.000082212 0.000041544 -0.000030154 43 6 0.000004630 -0.000090886 -0.000686535 44 1 -0.000029707 0.000033939 0.000180602 45 6 0.000193077 0.000003299 -0.000249578 46 1 -0.000064797 0.000005446 -0.000008267 47 1 -0.000007195 0.000009733 0.000154178 48 1 -0.000050544 0.000002793 0.000075624 49 1 -0.000077268 0.000078571 0.000053273 50 1 -0.000321369 0.000931904 0.000548626 ------------------------------------------------------------------- Cartesian Forces: Max 0.021100531 RMS 0.002372622 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Wed May 4 03:07:17 2016, MaxMem= 1073741824 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 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 0.274989 1.796980 -0.094307 2 6 1.730908 0.807724 0.406639 3 6 2.093192 0.668061 1.743931 4 6 2.473141 0.130449 -0.560233 5 6 3.173564 -0.125184 2.107558 6 6 3.559343 -0.653253 -0.199924 7 6 3.912426 -0.783555 1.136492 8 8 -0.290488 0.737264 -1.369046 9 14 -1.166723 -0.640015 -1.362895 10 1 -0.840728 1.323010 0.641573 11 6 0.757772 2.975912 -1.470693 12 6 0.374950 3.243706 1.124234 13 6 -0.114149 -2.046674 -0.732854 14 6 0.535956 -2.894828 -1.629713 15 6 0.186219 -2.168728 0.627274 16 6 1.462079 -3.831837 -1.188578 17 6 1.111850 -3.098430 1.074641 18 6 1.752821 -3.930124 0.163861 19 1 0.322812 -2.821778 -2.691086 20 1 -0.300957 -1.518051 1.347768 21 1 1.957755 -4.483374 -1.897775 22 1 1.340927 -3.171841 2.130557 23 1 2.479039 -4.654654 0.511564 24 1 -0.634809 3.677622 1.126661 25 1 0.577615 2.930111 2.148491 26 6 1.016330 4.374339 -0.917085 27 6 1.359367 4.249719 0.572025 28 1 4.753815 -1.403263 1.418496 29 1 1.522570 1.160104 2.519900 30 1 2.177342 0.194979 -1.600287 31 1 1.807411 4.881788 -1.470796 32 1 0.115376 4.981893 -1.016983 33 1 2.380159 3.872243 0.686980 34 1 1.643189 2.543759 -1.902723 35 1 -0.043772 2.960460 -2.234804 36 1 3.432424 -0.228699 3.153503 37 1 4.118688 -1.175373 -0.965466 38 6 -2.713879 -0.461569 -0.310391 39 6 -3.285002 -1.570379 0.318367 40 6 -3.359497 0.770830 -0.169508 41 6 -4.453242 -1.455335 1.061825 42 1 -2.806580 -2.540716 0.234542 43 6 -4.522863 0.895241 0.575996 44 1 -2.945181 1.650918 -0.651457 45 6 -5.071971 -0.220919 1.194281 46 1 -4.876324 -2.328889 1.541828 47 1 -5.004325 1.860484 0.671344 48 1 -5.980080 -0.127111 1.776246 49 1 -1.533884 -0.943531 -2.764541 50 1 1.316974 5.219114 1.067590 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.34087 NET REACTION COORDINATE UP TO THIS POINT = 7.20822 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. Point Number 21 in REVERSE 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 Wed May 4 03:07:19 2016, MaxMem= 1073741824 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 0.270514 1.803705 -0.090766 2 6 0 1.724319 0.809416 0.406543 3 6 0 2.088225 0.668734 1.743556 4 6 0 2.465907 0.132768 -0.561218 5 6 0 3.169276 -0.124297 2.105584 6 6 0 3.553380 -0.649854 -0.202540 7 6 0 3.907924 -0.780977 1.133323 8 8 0 -0.286454 0.732928 -1.366112 9 14 0 -1.163351 -0.642748 -1.364115 10 1 0 -0.844867 1.334073 0.640998 11 6 0 0.734386 2.985095 -1.466034 12 6 0 0.390070 3.246303 1.128722 13 6 0 -0.113892 -2.051356 -0.732914 14 6 0 0.536897 -2.899759 -1.628778 15 6 0 0.186149 -2.172060 0.627429 16 6 0 1.463404 -3.835911 -1.186666 17 6 0 1.112188 -3.100826 1.075880 18 6 0 1.753932 -3.932934 0.165941 19 1 0 0.324641 -2.824947 -2.690277 20 1 0 -0.300488 -1.520158 1.347330 21 1 0 1.959610 -4.486182 -1.896488 22 1 0 1.341465 -3.172606 2.131795 23 1 0 2.480626 -4.656714 0.513646 24 1 0 -0.618414 3.681039 1.126150 25 1 0 0.585957 2.934051 2.153956 26 6 0 1.021237 4.376976 -0.916028 27 6 0 1.377903 4.246503 0.570412 28 1 0 4.750187 -1.400333 1.414650 29 1 0 1.519708 1.160635 2.520937 30 1 0 2.172417 0.198484 -1.601549 31 1 0 1.810213 4.876994 -1.478508 32 1 0 0.122782 4.992568 -1.005446 33 1 0 2.397712 3.863611 0.678629 34 1 0 1.613281 2.529013 -1.926900 35 1 0 -0.048350 2.968457 -2.218065 36 1 0 3.430062 -0.228574 3.151166 37 1 0 4.114397 -1.170908 -0.967793 38 6 0 -2.711926 -0.463440 -0.312809 39 6 0 -3.282322 -1.571051 0.318862 40 6 0 -3.359079 0.768683 -0.174855 41 6 0 -4.450606 -1.455270 1.062176 42 1 0 -2.804256 -2.541522 0.236183 43 6 0 -4.522358 0.893959 0.570790 44 1 0 -2.944600 1.649313 -0.655474 45 6 0 -5.070335 -0.221104 1.191981 46 1 0 -4.873893 -2.328078 1.543447 47 1 0 -5.003176 1.859437 0.667704 48 1 0 -5.977817 -0.126592 1.775091 49 1 0 -1.532210 -0.944115 -2.765751 50 1 0 1.339593 5.216530 1.068802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.830157 0.000000 3 C 2.820810 1.392775 0.000000 4 C 2.798768 1.394405 2.396222 0.000000 5 C 4.116304 2.417945 1.388752 2.769953 0.000000 6 C 4.099958 2.417833 2.769953 1.386992 2.398162 7 C 4.627064 2.797444 2.405275 2.405372 1.386406 8 O 1.755929 2.681672 3.913216 2.929767 4.972884 9 Si 3.108459 3.685464 4.685120 3.797049 5.574878 10 H 1.414251 2.632669 3.203332 3.721515 4.514996 11 C 1.871423 3.036461 4.183286 3.457257 5.324797 12 C 1.892759 2.870572 3.147319 4.105983 4.476515 13 C 3.927036 3.586279 4.287320 3.384559 4.748665 14 C 4.955705 4.394369 5.149115 3.749264 5.345845 15 C 4.040993 3.362135 3.596351 3.452884 3.908622 16 C 5.867645 4.917871 5.410030 4.140847 5.246427 17 C 5.111155 4.014063 3.950699 3.868950 3.761865 18 C 5.930890 4.748542 4.876061 4.191134 4.502348 19 H 5.308937 4.975740 5.913959 4.226818 6.195622 20 H 3.666364 3.226737 3.264076 3.745351 3.816103 21 H 6.758428 5.779504 6.311863 4.834665 6.042012 22 H 5.554311 4.356554 3.932463 4.409329 3.554401 23 H 6.854700 5.519243 5.479694 4.908634 4.852969 24 H 2.407376 3.775242 4.096470 4.995044 5.457698 25 H 2.532975 2.977145 2.748982 4.330538 4.003669 26 C 2.804704 3.869238 4.686460 4.497361 5.831437 27 C 2.762377 3.458385 3.831613 4.403084 4.966856 28 H 5.709606 3.880096 3.387515 3.387092 2.145912 29 H 2.965639 2.153109 1.081435 3.384003 2.131817 30 H 2.911432 2.146268 3.379046 1.082933 3.852369 31 H 3.706968 4.483970 5.307395 4.876375 6.301244 32 H 3.320740 4.696531 5.487762 5.413430 6.718775 33 H 3.059436 3.139362 3.381877 3.932055 4.305220 34 H 2.387569 2.900742 4.142277 2.886875 5.071696 35 H 2.446165 3.833065 5.054515 4.136153 6.213870 36 H 4.962158 3.394103 2.141740 3.852526 1.082647 37 H 4.938920 3.394548 3.852410 2.140653 3.381463 38 C 3.752892 4.670963 5.343399 5.217962 6.368059 39 C 4.917256 5.544434 5.990756 6.059675 6.848984 40 C 3.775220 5.116700 5.776107 5.872318 6.972606 41 C 5.851424 6.609716 6.908834 7.279795 7.805305 42 H 5.333113 5.636115 6.042705 5.963412 6.709748 43 C 4.923100 6.249407 6.717583 7.120161 7.909088 44 H 3.267980 4.861287 5.660937 5.619820 6.938920 45 C 5.854054 6.917094 7.234710 7.745571 8.290671 46 H 6.797588 7.394107 7.582349 8.022346 8.358542 47 H 5.328244 6.813951 7.270708 7.763944 8.531803 48 H 6.800670 7.878574 8.105219 8.764820 9.153062 49 H 4.237437 4.872709 6.003555 4.690904 6.819528 50 H 3.759642 4.473171 4.658133 5.456206 5.739956 6 7 8 9 10 6 C 0.000000 7 C 1.388317 0.000000 8 O 4.243856 5.111936 0.000000 9 Si 4.857660 5.654568 1.631391 0.000000 10 H 4.898173 5.225403 2.168339 2.833678 0.000000 11 C 4.770325 5.568779 2.474744 4.095490 3.107974 12 C 5.192190 5.347365 3.605405 4.873610 2.327997 13 C 3.961614 4.612126 2.860586 1.866536 3.726001 14 C 4.024350 4.845850 3.734074 2.838131 4.998648 15 C 3.787374 4.005328 3.554787 2.850648 3.654606 16 C 3.935412 4.548698 4.895763 4.138554 5.949555 17 C 3.687958 3.633337 4.755754 4.144129 4.866982 18 C 3.761968 3.938318 5.317953 4.655850 5.892435 19 H 4.620024 5.624735 3.845169 2.955473 5.455510 20 H 4.244034 4.278192 3.526947 2.977635 2.990298 21 H 4.486309 5.167613 5.706593 4.980793 6.941130 22 H 4.087293 3.647403 5.489869 4.989556 5.226152 23 H 4.209352 4.176424 6.343379 5.737288 6.853075 24 H 6.158402 6.355893 3.874652 5.019314 2.407261 25 H 5.215654 5.087100 4.242279 5.313228 2.626067 26 C 5.673608 6.255979 3.897655 5.492798 3.894346 27 C 5.413360 5.656273 4.343434 5.839960 3.664415 28 H 2.147293 1.082660 6.136057 6.577645 6.275360 29 H 3.851106 3.376227 4.307471 5.054169 3.025799 30 H 2.141019 3.383911 2.527273 3.448390 3.927159 31 H 5.934035 6.575309 4.645636 6.270783 4.908569 32 H 6.652112 7.227410 4.294426 5.791335 4.126950 33 H 4.741666 4.905067 4.602922 6.096002 4.112699 34 H 4.103974 5.058299 2.673836 4.252821 3.750263 35 H 5.488805 6.398606 2.404186 3.874695 3.388199 36 H 3.382310 2.145971 5.928134 6.454358 5.197866 37 H 1.082520 2.146943 4.811522 5.318896 5.784240 38 C 6.269049 6.783402 2.902354 1.880287 2.761650 39 C 6.917173 7.279231 4.137956 2.860803 3.805877 40 C 7.056564 7.544675 3.295663 2.868396 2.703063 41 C 8.143218 8.385986 5.293860 4.165708 4.578120 42 H 6.647587 6.996981 4.430428 2.976384 4.361572 43 C 8.258265 8.613449 4.660515 4.169922 3.704399 44 H 6.907609 7.487536 2.900088 2.988070 2.487790 45 C 8.746255 8.995890 5.508133 4.687849 4.536159 46 H 8.768343 8.926480 6.235374 5.006234 5.518950 47 H 8.959269 9.305713 5.258602 5.013329 4.191450 48 H 9.748259 9.928140 6.557252 5.770625 5.455904 49 H 5.702619 6.695106 2.514630 1.480359 4.155541 50 H 6.397783 6.524614 5.354954 6.820187 4.475305 11 12 13 14 15 11 C 0.000000 12 C 2.630503 0.000000 13 C 5.159736 5.637806 0.000000 14 C 5.890415 6.737911 1.394950 0.000000 15 C 5.592799 5.445323 1.398259 2.396464 0.000000 16 C 6.865540 7.528003 2.424540 1.389338 2.773215 17 C 6.606247 6.388294 2.424128 2.772465 1.386097 18 C 7.180665 7.370788 2.799472 2.402008 2.402414 19 H 5.951744 7.172804 2.149889 1.085094 3.384171 20 H 5.411403 4.821183 2.155088 3.385518 1.086301 21 H 7.583300 8.450247 3.403189 2.147678 3.856226 22 H 7.157527 6.566102 3.403208 3.855345 2.144520 23 H 8.084907 8.197952 3.882438 3.384517 3.383944 24 H 3.005632 1.098199 6.047398 7.227120 5.929149 25 H 3.623391 1.089485 5.803283 6.953044 5.344390 26 C 1.523851 2.420288 6.530352 7.327582 6.780081 27 C 2.480398 1.512588 6.602055 7.524146 6.528512 28 H 6.607343 6.378370 5.356784 5.409486 4.695288 29 H 4.454360 2.750337 4.855212 5.888365 4.058400 30 H 3.138710 4.463222 3.323178 3.503537 3.812228 31 H 2.176429 3.387272 7.229116 7.881738 7.534037 32 H 2.148523 2.770480 7.053166 7.927727 7.348618 33 H 2.852722 2.148087 6.579319 7.384438 6.428293 34 H 1.092183 3.368616 5.038701 5.542476 5.537273 35 H 1.085589 3.386797 5.235312 5.926696 5.880199 36 H 6.238018 5.040496 5.564909 6.193019 4.546356 37 H 5.380063 6.146360 4.325366 4.027944 4.356394 38 C 5.009929 5.046047 3.073719 4.268756 3.493175 39 C 6.330739 6.111402 3.372814 4.488340 3.533654 40 C 4.830743 4.679106 4.335353 5.545267 4.675497 41 C 7.279617 6.748434 4.731253 5.848331 4.711931 42 H 6.779603 6.670777 2.901287 3.843139 3.038437 43 C 6.012891 5.475103 5.459771 6.695256 5.619050 44 H 3.997032 4.105333 4.659813 5.810524 5.103951 45 C 7.144196 6.468611 5.623288 6.824436 5.635208 46 H 8.290934 7.678218 5.283560 6.298133 5.144653 47 H 6.224111 5.587757 6.415694 7.656120 6.571429 48 H 8.077200 7.234929 6.661864 7.856098 6.595116 49 H 4.718623 6.035038 2.714781 3.065690 3.996783 50 H 3.430886 2.187917 7.627645 8.590425 7.491095 16 17 18 19 20 16 C 0.000000 17 C 2.404749 0.000000 18 C 1.386855 1.390046 0.000000 19 H 2.140017 3.857497 3.380604 0.000000 20 H 3.859426 2.137254 3.381983 4.289001 0.000000 21 H 1.083014 3.387080 2.145227 2.462301 4.942439 22 H 3.386300 1.082901 2.147745 4.940362 2.458044 23 H 2.144649 2.146978 1.082977 4.274197 4.274062 24 H 8.135578 6.999372 8.032597 7.601469 5.215596 25 H 7.600136 6.152960 7.243746 7.530003 4.612636 26 C 8.229233 7.739088 8.412021 7.449892 6.453365 27 C 8.271641 7.369487 8.198060 7.857917 6.055986 28 H 4.847869 4.030072 4.117146 6.202049 5.052545 29 H 6.222135 4.518220 5.616522 6.668568 3.446319 30 H 4.117180 4.379287 4.513066 3.706850 4.214840 31 H 8.724687 8.405817 8.962266 7.936952 7.305064 32 H 8.931526 8.415098 9.148628 7.999559 6.937601 33 H 7.977148 7.093219 7.839860 7.770711 6.059076 34 H 6.409577 6.400225 6.793860 5.559517 5.547871 35 H 7.046177 7.002366 7.520698 5.824572 5.737880 36 H 5.974731 4.234286 5.044131 7.106845 4.340393 37 H 3.765357 4.112717 3.806040 4.479403 4.997297 38 C 5.437883 4.848517 5.675427 4.522147 3.112514 39 C 5.469746 4.714341 5.564686 4.861827 3.154626 40 C 6.744064 6.043978 6.954439 5.728117 4.112276 41 C 6.760197 5.801097 6.740797 6.225746 4.160409 42 H 4.681118 4.044311 4.766344 4.293541 2.923471 43 C 7.828772 6.925427 7.928090 6.925188 4.924952 44 H 7.056936 6.482202 7.342507 5.903166 4.587820 45 C 7.836743 6.821281 7.835882 7.138466 4.946019 46 H 7.063174 6.053836 6.957093 6.722802 4.648358 47 H 8.814326 7.884700 8.914136 7.848893 5.830851 48 H 8.826258 7.720307 8.766844 8.181786 5.861490 49 H 4.453055 5.138324 5.322273 2.644073 4.332020 50 H 9.330015 8.320468 9.203235 8.934549 6.939050 21 22 23 24 25 21 H 0.000000 22 H 4.281898 0.000000 23 H 2.471697 2.473595 0.000000 24 H 9.082183 7.198951 8.916128 0.000000 25 H 8.564629 6.153255 7.993754 1.750681 0.000000 26 C 8.966460 8.147880 9.261821 2.709847 3.419985 27 C 9.093061 7.581716 8.971426 2.147993 2.203932 28 H 5.317275 3.908278 4.070225 7.397665 6.055929 29 H 7.182875 4.354329 6.228493 3.587399 2.037540 30 H 4.698762 5.098292 5.304902 5.230418 4.909583 31 H 9.373691 8.834595 9.762669 3.756698 4.297513 32 H 9.696112 8.831621 10.048667 2.610207 3.799190 33 H 8.748839 7.261934 8.522325 3.054606 2.514582 34 H 7.023804 7.003952 7.638274 3.953320 4.227627 35 H 7.727028 7.652811 8.485352 3.466485 4.417929 36 H 6.765224 3.750823 5.240836 5.981297 4.368702 37 H 4.061604 4.615560 4.124890 7.094046 6.248671 38 C 6.365041 5.453957 6.725263 4.861081 5.338906 39 C 6.394030 5.218343 6.539940 5.944120 6.215070 40 C 7.672423 6.553587 8.000695 4.205435 5.067099 41 C 7.683163 6.135260 7.654548 6.408702 6.769423 42 H 5.569956 4.602023 5.699210 6.655089 6.719621 43 C 8.777772 7.304663 8.936163 4.828770 5.723921 44 H 7.952087 7.027810 8.400350 3.565563 4.691299 45 C 8.783488 7.120800 8.783608 5.920359 6.547827 46 H 7.949047 6.300004 7.782801 7.375143 7.607410 47 H 9.763316 8.229185 9.924275 4.770172 5.882359 48 H 9.771862 7.935826 9.677733 6.606238 7.252187 49 H 5.049224 6.100011 6.375005 6.113425 6.612890 50 H 10.164644 8.456214 9.954452 2.488938 2.637278 26 27 28 29 30 26 C 0.000000 27 C 1.534189 0.000000 28 H 7.260470 6.631123 0.000000 29 H 4.733502 3.653387 4.268305 0.000000 30 H 4.388046 4.662094 4.277683 4.283300 0.000000 31 H 1.090361 2.186889 7.511234 5.467291 4.694123 32 H 1.092781 2.148319 8.254631 5.391706 5.247817 33 H 2.168215 1.094681 5.812484 3.386896 4.322398 34 H 2.188000 3.040023 6.037044 4.654510 2.418647 35 H 2.196188 3.382780 7.436996 5.308970 3.603422 36 H 6.599666 5.558593 2.476133 2.444697 4.934810 37 H 6.352112 6.261215 2.476469 4.933532 2.459302 38 C 6.142475 6.300027 7.716542 5.345508 5.094684 39 C 7.444769 7.458210 8.108705 5.947329 6.047595 40 C 5.723310 5.923652 8.543498 5.587798 5.740908 41 C 8.238291 8.168449 9.207706 6.679490 7.327671 42 H 7.989217 7.979940 7.730505 6.133737 5.970943 43 C 6.713678 6.786208 9.589367 6.354585 7.072676 44 H 4.820363 5.189627 8.532028 5.500767 5.402206 45 C 7.917909 7.869283 9.893574 6.863234 7.774144 46 H 9.260632 9.124520 9.669551 7.348791 8.119421 47 H 6.718612 6.813641 10.310777 6.816950 7.706971 48 H 8.747056 8.641865 10.809367 7.643698 8.828006 49 H 6.185108 6.822114 7.559921 6.457030 4.047858 50 H 2.178475 1.091244 7.452157 4.311777 5.745012 31 32 33 34 35 31 H 0.000000 32 H 1.756295 0.000000 33 H 2.454657 3.047287 0.000000 34 H 2.398510 3.023205 3.030720 0.000000 35 H 2.764727 2.365746 3.895555 1.743246 0.000000 36 H 7.079874 7.448211 4.891335 6.057370 7.151852 37 H 6.492088 7.343218 5.568131 4.567810 6.002165 38 C 7.094282 6.187353 6.768657 5.501589 4.743686 39 C 8.410810 7.511964 7.869419 6.769113 6.123863 40 C 6.730476 5.536645 6.591483 5.558128 4.469299 41 C 9.260156 8.171019 8.679692 7.847281 7.050475 42 H 8.903250 8.177512 8.263289 7.064268 6.631607 43 C 7.756652 6.392217 7.531123 6.823336 5.665509 44 H 5.805477 4.550678 5.934917 4.812970 3.545433 45 C 8.970176 7.679812 8.527610 7.871549 6.857262 46 H 10.282147 9.222552 9.589638 8.815785 8.092473 47 H 7.754621 6.236295 7.667461 7.138473 5.840195 48 H 9.811992 8.435312 9.342025 8.853347 7.789942 49 H 6.834771 6.409514 7.100863 4.760294 4.220191 50 H 2.612577 2.415222 1.761318 4.033842 4.217074 36 37 38 39 40 36 H 0.000000 37 H 4.280435 0.000000 38 C 7.055373 6.894071 0.000000 39 C 7.408122 7.518447 1.396839 0.000000 40 C 7.625573 7.761676 1.398558 2.392489 0.000000 41 C 8.244609 8.806868 2.428439 1.389536 2.769051 42 H 7.260411 7.155131 2.151358 1.084987 3.381455 43 C 8.435603 9.012461 2.429185 2.770818 1.387407 44 H 7.658543 7.607932 2.152970 3.381438 1.085493 45 C 8.723256 9.482935 2.808061 2.404513 2.403397 46 H 8.714834 9.403974 3.405387 2.146113 3.851903 47 H 9.035865 9.746177 3.406903 3.853735 2.145391 48 H 9.508531 10.510319 3.890866 3.387146 3.385498 49 H 7.755387 5.930283 2.764002 3.601497 3.603313 50 H 6.193179 7.255799 7.112364 8.245954 6.588440 41 42 43 44 45 41 C 0.000000 42 H 2.138382 0.000000 43 C 2.401143 3.855693 0.000000 44 H 3.854453 4.286938 2.136258 0.000000 45 C 1.387112 3.381272 1.389073 3.380872 0.000000 46 H 1.082861 2.457213 3.383957 4.937313 2.145101 47 H 3.383522 4.938613 1.082925 2.456152 2.146632 48 H 2.146161 4.274531 2.147144 4.273393 1.082809 49 H 4.840593 3.630622 4.842727 3.629598 5.357678 50 H 8.833989 8.834711 7.300349 5.835450 8.406557 46 47 48 49 50 46 H 0.000000 47 H 4.280061 0.000000 48 H 2.473631 2.473973 0.000000 49 H 5.625957 5.629930 6.407107 0.000000 50 H 9.785387 7.187605 9.088030 7.804139 0.000000 Symmetry turned off by external request. Stoichiometry C22H25OPSi Framework group C1[X(C22H25OPSi)] Deg. of freedom 144 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2264101 0.1976991 0.1288264 Leave Link 202 at Wed May 4 03:07:20 2016, MaxMem= 1073741824 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. 937 basis functions, 1511 primitive gaussians, 1062 cartesian basis functions 97 alpha electrons 97 beta electrons nuclear repulsion energy 2552.6505152390 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= 50 NActive= 50 NUniq= 50 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= -0.0044252838 Hartrees. Nuclear repulsion after empirical dispersion term = 2552.6460899552 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= 50. 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 : 1,4-Dioxane, Eps= 2.079130 Eps(inf)= 1.922800 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 50 GePol: Total number of spheres = 50 GePol: Number of exposed spheres = 49 ( 98.00%) GePol: Number of points = 3770 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.23D-11 GePol: Maximum weight of points = 0.20664 GePol: Number of points with low weight = 217 GePol: Fraction of low-weight points (<1% of avg) = 5.76% GePol: Cavity surface area = 408.899 Ang**2 GePol: Cavity volume = 526.028 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0093323671 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2552.6367575881 Hartrees. Leave Link 301 at Wed May 4 03:07:20 2016, MaxMem= 1073741824 cpu: 0.8 (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= 72010 NPrTT= 221433 LenC2= 62584 LenP2D= 133647. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 937 RedAO= T EigKep= 5.85D-06 NBF= 937 NBsUse= 937 1.00D-06 EigRej= -1.00D+00 NBFU= 937 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= 1041 1041 1041 1041 1042 MxSgAt= 50 MxSgA2= 50. Leave Link 302 at Wed May 4 03:07:26 2016, MaxMem= 1073741824 cpu: 19.1 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed May 4 03:07:26 2016, MaxMem= 1073741824 cpu: 1.6 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "red1_m1IRC2r_H25C22OSiP_m062xdef2tzvp_373diosmd.chk" B after Tr= 0.000189 -0.000011 -0.000096 Rot= 1.000000 0.000014 -0.000023 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= -1558.86843359395 Leave Link 401 at Wed May 4 03:07:52 2016, MaxMem= 1073741824 cpu: 100.3 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 3402318 IEndB= 3402318 NGot= 1073741824 MDV= 1071472637 LenX= 1071472637 LenY= 1070343731 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= 42638700. Iteration 1 A*A^-1 deviation from unit magnitude is 9.33D-15 for 2585. Iteration 1 A*A^-1 deviation from orthogonality is 5.51D-15 for 3340 117. Iteration 1 A^-1*A deviation from unit magnitude is 1.27D-14 for 773. Iteration 1 A^-1*A deviation from orthogonality is 4.13D-14 for 2330 2326. E= -1559.45013659428 DIIS: error= 3.54D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1559.45013659428 IErMin= 1 ErrMin= 3.54D-04 ErrMax= 3.54D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.63D-04 BMatP= 3.63D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.54D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.689 Goal= None Shift= 0.000 RMSDP=4.02D-05 MaxDP=2.37D-03 OVMax= 5.40D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 4.02D-05 CP: 1.00D+00 E= -1559.45057642481 Delta-E= -0.000439830535 Rises=F Damp=F DIIS: error= 1.37D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1559.45057642481 IErMin= 2 ErrMin= 1.37D-04 ErrMax= 1.37D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-05 BMatP= 3.63D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.37D-03 Coeff-Com: -0.221D-01 0.102D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.220D-01 0.102D+01 Gap= 0.285 Goal= None Shift= 0.000 RMSDP=8.39D-06 MaxDP=4.03D-04 DE=-4.40D-04 OVMax= 1.93D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 7.68D-06 CP: 1.00D+00 1.08D+00 E= -1559.45059510226 Delta-E= -0.000018677450 Rises=F Damp=F DIIS: error= 5.09D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1559.45059510226 IErMin= 3 ErrMin= 5.09D-05 ErrMax= 5.09D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.08D-06 BMatP= 1.30D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.352D-01 0.328D+00 0.707D+00 Coeff: -0.352D-01 0.328D+00 0.707D+00 Gap= 0.286 Goal= None Shift= 0.000 RMSDP=3.99D-06 MaxDP=2.13D-04 DE=-1.87D-05 OVMax= 5.30D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 3.64D-06 CP: 1.00D+00 1.12D+00 8.74D-01 E= -1559.45059879084 Delta-E= -0.000003688579 Rises=F Damp=F DIIS: error= 1.75D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1559.45059879084 IErMin= 4 ErrMin= 1.75D-05 ErrMax= 1.75D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.72D-07 BMatP= 4.08D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.120D-01 0.157D-01 0.331D+00 0.665D+00 Coeff: -0.120D-01 0.157D-01 0.331D+00 0.665D+00 Gap= 0.286 Goal= None Shift= 0.000 RMSDP=1.62D-06 MaxDP=7.97D-05 DE=-3.69D-06 OVMax= 3.59D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 1.38D-06 CP: 1.00D+00 1.12D+00 9.76D-01 9.45D-01 E= -1559.45059975449 Delta-E= -0.000000963651 Rises=F Damp=F DIIS: error= 8.90D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1559.45059975449 IErMin= 5 ErrMin= 8.90D-06 ErrMax= 8.90D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-07 BMatP= 9.72D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.197D-02-0.267D-01 0.818D-01 0.310D+00 0.637D+00 Coeff: -0.197D-02-0.267D-01 0.818D-01 0.310D+00 0.637D+00 Gap= 0.286 Goal= None Shift= 0.000 RMSDP=6.92D-07 MaxDP=3.88D-05 DE=-9.64D-07 OVMax= 1.16D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 4.54D-07 CP: 1.00D+00 1.13D+00 1.01D+00 1.05D+00 8.18D-01 E= -1559.45059986778 Delta-E= -0.000000113283 Rises=F Damp=F DIIS: error= 3.33D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1559.45059986778 IErMin= 6 ErrMin= 3.33D-06 ErrMax= 3.33D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-08 BMatP= 1.02D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.101D-02-0.168D-01-0.140D-01 0.466D-01 0.289D+00 0.694D+00 Coeff: 0.101D-02-0.168D-01-0.140D-01 0.466D-01 0.289D+00 0.694D+00 Gap= 0.286 Goal= None Shift= 0.000 RMSDP=2.98D-07 MaxDP=2.06D-05 DE=-1.13D-07 OVMax= 6.08D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.76D-07 CP: 1.00D+00 1.13D+00 1.03D+00 1.08D+00 9.27D-01 CP: 1.02D+00 E= -1559.45059988434 Delta-E= -0.000000016563 Rises=F Damp=F DIIS: error= 9.40D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1559.45059988434 IErMin= 7 ErrMin= 9.40D-07 ErrMax= 9.40D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.72D-10 BMatP= 1.23D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.516D-03-0.239D-02-0.134D-01-0.159D-01 0.260D-01 0.221D+00 Coeff-Com: 0.784D+00 Coeff: 0.516D-03-0.239D-02-0.134D-01-0.159D-01 0.260D-01 0.221D+00 Coeff: 0.784D+00 Gap= 0.286 Goal= None Shift= 0.000 RMSDP=1.17D-07 MaxDP=8.33D-06 DE=-1.66D-08 OVMax= 2.77D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 5.52D-08 CP: 1.00D+00 1.13D+00 1.03D+00 1.10D+00 9.55D-01 CP: 1.12D+00 1.10D+00 E= -1559.45059988581 Delta-E= -0.000000001474 Rises=F Damp=F DIIS: error= 3.98D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1559.45059988581 IErMin= 8 ErrMin= 3.98D-07 ErrMax= 3.98D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.07D-10 BMatP= 8.72D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.815D-04 0.149D-02-0.422D-02-0.137D-01-0.303D-01-0.406D-02 Coeff-Com: 0.348D+00 0.702D+00 Coeff: 0.815D-04 0.149D-02-0.422D-02-0.137D-01-0.303D-01-0.406D-02 Coeff: 0.348D+00 0.702D+00 Gap= 0.286 Goal= None Shift= 0.000 RMSDP=4.54D-08 MaxDP=3.17D-06 DE=-1.47D-09 OVMax= 9.53D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 2.14D-08 CP: 1.00D+00 1.13D+00 1.03D+00 1.10D+00 9.65D-01 CP: 1.16D+00 1.21D+00 9.86D-01 E= -1559.45059988625 Delta-E= -0.000000000437 Rises=F Damp=F DIIS: error= 1.16D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1559.45059988625 IErMin= 9 ErrMin= 1.16D-07 ErrMax= 1.16D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.36D-11 BMatP= 2.07D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.379D-04 0.116D-02-0.108D-03-0.443D-02-0.198D-01-0.365D-01 Coeff-Com: 0.592D-01 0.347D+00 0.654D+00 Coeff: -0.379D-04 0.116D-02-0.108D-03-0.443D-02-0.198D-01-0.365D-01 Coeff: 0.592D-01 0.347D+00 0.654D+00 Gap= 0.286 Goal= None Shift= 0.000 RMSDP=1.55D-08 MaxDP=1.10D-06 DE=-4.37D-10 OVMax= 3.15D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 8.79D-09 CP: 1.00D+00 1.13D+00 1.03D+00 1.10D+00 9.68D-01 CP: 1.17D+00 1.25D+00 1.07D+00 9.76D-01 E= -1559.45059988625 Delta-E= 0.000000000004 Rises=F Damp=F DIIS: error= 1.75D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -1559.45059988625 IErMin=10 ErrMin= 1.75D-08 ErrMax= 1.75D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-12 BMatP= 3.36D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.192D-04 0.250D-03 0.308D-03-0.295D-03-0.399D-02-0.112D-01 Coeff-Com: -0.806D-02 0.480D-01 0.202D+00 0.773D+00 Coeff: -0.192D-04 0.250D-03 0.308D-03-0.295D-03-0.399D-02-0.112D-01 Coeff: -0.806D-02 0.480D-01 0.202D+00 0.773D+00 Gap= 0.286 Goal= None Shift= 0.000 RMSDP=3.93D-09 MaxDP=2.42D-07 DE= 3.64D-12 OVMax= 6.64D-07 Error on total polarization charges = 0.01176 SCF Done: E(RM062X) = -1559.45059989 A.U. after 10 cycles NFock= 10 Conv=0.39D-08 -V/T= 2.0037 KE= 1.553653285390D+03 PE=-8.763686648630D+03 EE= 3.097946005766D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.86 (included in total energy above) Leave Link 502 at Wed May 4 04:36:50 2016, MaxMem= 1073741824 cpu: 21324.8 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Wed May 4 04:36:50 2016, MaxMem= 1073741824 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: 1 937 NBasis= 937 NAE= 97 NBE= 97 NFC= 0 NFV= 0 NROrb= 937 NOA= 97 NOB= 97 NVA= 840 NVB= 840 **** Warning!!: The largest alpha MO coefficient is 0.42354688D+02 Leave Link 801 at Wed May 4 04:36:51 2016, MaxMem= 1073741824 cpu: 0.1 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Wed May 4 04:36:51 2016, MaxMem= 1073741824 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 May 4 04:36:51 2016, MaxMem= 1073741824 cpu: 1.4 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Wed May 4 04:36:52 2016, MaxMem= 1073741824 cpu: 0.1 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Wed May 4 04:36:52 2016, MaxMem= 1073741824 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= 72010 NPrTT= 221433 LenC2= 62584 LenP2D= 133647. 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 = 270 Leave Link 701 at Wed May 4 04:37:50 2016, MaxMem= 1073741824 cpu: 232.9 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed May 4 04:37:50 2016, MaxMem= 1073741824 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 May 4 04:58:16 2016, MaxMem= 1073741824 cpu: 4896.1 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 5.64087506D-01 1.69648809D-01 6.41517792D-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 -0.000793012 0.001305153 0.000678438 2 6 -0.000499364 0.000123257 0.000027036 3 6 -0.000387364 0.000056654 -0.000022619 4 6 -0.000559634 0.000212360 -0.000096497 5 6 -0.000350404 0.000051182 -0.000157093 6 6 -0.000475317 0.000278032 -0.000228066 7 6 -0.000375729 0.000194831 -0.000261387 8 8 0.000335751 -0.000380744 0.000371442 9 14 0.000604552 -0.000464278 -0.000168082 10 1 -0.000113688 0.000141354 -0.000029979 11 6 -0.001383138 0.000613967 0.000863159 12 6 0.001113016 0.000322480 0.000404231 13 6 0.000038088 -0.000360272 -0.000006617 14 6 0.000085082 -0.000412125 0.000070023 15 6 0.000004656 -0.000283517 0.000011210 16 6 0.000109566 -0.000345984 0.000155196 17 6 0.000029471 -0.000214924 0.000096410 18 6 0.000089737 -0.000241883 0.000165946 19 1 0.000010741 -0.000039613 0.000005981 20 1 -0.000001484 -0.000023554 -0.000003555 21 1 0.000013263 -0.000030675 0.000017527 22 1 0.000000722 -0.000010605 0.000008052 23 1 0.000010487 -0.000015222 0.000019034 24 1 0.000124200 0.000088176 0.000071536 25 1 0.000117120 0.000036497 0.000021593 26 6 0.000310535 0.000197741 0.000122539 27 6 0.001444574 -0.000320702 -0.000186037 28 1 -0.000026807 0.000019319 -0.000031309 29 1 -0.000026304 -0.000002955 0.000003553 30 1 -0.000054079 0.000023889 -0.000002076 31 1 -0.000007405 -0.000066833 -0.000031099 32 1 0.000122424 0.000076099 0.000073059 33 1 0.000087540 -0.000083465 -0.000088482 34 1 0.000140852 0.000015224 -0.000058274 35 1 -0.000813299 0.000117367 -0.000500853 36 1 -0.000025342 -0.000003106 -0.000016115 37 1 -0.000042186 0.000032745 -0.000025090 38 6 0.000147168 -0.000167702 -0.000194864 39 6 0.000217692 -0.000065050 0.000031908 40 6 0.000050397 -0.000186353 -0.000429663 41 6 0.000216668 0.000001834 0.000026027 42 1 0.000022870 -0.000004262 0.000017894 43 6 0.000065853 -0.000105267 -0.000415823 44 1 -0.000003790 -0.000021550 -0.000054411 45 6 0.000149831 -0.000013660 -0.000186363 46 1 0.000023337 0.000005819 0.000015978 47 1 0.000000959 -0.000009978 -0.000050425 48 1 0.000013657 0.000003697 -0.000015800 49 1 0.000031049 -0.000014209 -0.000010341 50 1 0.000206485 -0.000029193 -0.000006852 ------------------------------------------------------------------- Cartesian Forces: Max 0.001444574 RMS 0.000313669 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Wed May 4 04:58:16 2016, MaxMem= 1073741824 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 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 0.270514 1.803705 -0.090766 2 6 1.724319 0.809416 0.406543 3 6 2.088225 0.668734 1.743556 4 6 2.465907 0.132768 -0.561218 5 6 3.169276 -0.124297 2.105584 6 6 3.553380 -0.649854 -0.202540 7 6 3.907924 -0.780977 1.133323 8 8 -0.286454 0.732928 -1.366112 9 14 -1.163351 -0.642748 -1.364115 10 1 -0.844867 1.334073 0.640998 11 6 0.734386 2.985095 -1.466034 12 6 0.390070 3.246303 1.128722 13 6 -0.113892 -2.051356 -0.732914 14 6 0.536897 -2.899759 -1.628778 15 6 0.186149 -2.172060 0.627429 16 6 1.463404 -3.835911 -1.186666 17 6 1.112188 -3.100826 1.075880 18 6 1.753932 -3.932934 0.165941 19 1 0.324641 -2.824947 -2.690277 20 1 -0.300488 -1.520158 1.347330 21 1 1.959610 -4.486182 -1.896488 22 1 1.341465 -3.172606 2.131795 23 1 2.480626 -4.656714 0.513646 24 1 -0.618414 3.681039 1.126150 25 1 0.585957 2.934051 2.153956 26 6 1.021237 4.376976 -0.916028 27 6 1.377903 4.246503 0.570412 28 1 4.750187 -1.400333 1.414650 29 1 1.519708 1.160635 2.520937 30 1 2.172417 0.198484 -1.601549 31 1 1.810213 4.876994 -1.478508 32 1 0.122782 4.992568 -1.005446 33 1 2.397712 3.863611 0.678629 34 1 1.613281 2.529013 -1.926900 35 1 -0.048350 2.968457 -2.218065 36 1 3.430062 -0.228574 3.151166 37 1 4.114397 -1.170908 -0.967793 38 6 -2.711926 -0.463440 -0.312809 39 6 -3.282322 -1.571051 0.318862 40 6 -3.359079 0.768683 -0.174855 41 6 -4.450606 -1.455270 1.062176 42 1 -2.804256 -2.541522 0.236183 43 6 -4.522358 0.893959 0.570790 44 1 -2.944600 1.649313 -0.655474 45 6 -5.070335 -0.221104 1.191981 46 1 -4.873893 -2.328078 1.543447 47 1 -5.003176 1.859437 0.667704 48 1 -5.977817 -0.126592 1.775091 49 1 -1.532210 -0.944115 -2.765751 50 1 1.339593 5.216530 1.068802 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.32082 NET REACTION COORDINATE UP TO THIS POINT = 7.52904 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. Point Number 22 in REVERSE 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 May 4 04:58:16 2016, MaxMem= 1073741824 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 0.265604 1.811242 -0.086983 2 6 0 1.716840 0.811272 0.407191 3 6 0 2.082535 0.669263 1.743557 4 6 0 2.457725 0.136134 -0.562328 5 6 0 3.164179 -0.123902 2.103402 6 6 0 3.546461 -0.645585 -0.205860 7 6 0 3.902490 -0.778314 1.129475 8 8 0 -0.283280 0.729158 -1.362068 9 14 0 -1.159648 -0.645489 -1.365013 10 1 0 -0.863913 1.361244 0.632747 11 6 0 0.712501 2.993158 -1.462888 12 6 0 0.406717 3.251082 1.135154 13 6 0 -0.113042 -2.056360 -0.732999 14 6 0 0.538266 -2.905605 -1.627718 15 6 0 0.186354 -2.176187 0.627593 16 6 0 1.465002 -3.841014 -1.184381 17 6 0 1.112611 -3.104103 1.077313 18 6 0 1.755272 -3.936592 0.168382 19 1 0 0.326614 -2.831793 -2.689403 20 1 0 -0.300808 -1.524099 1.346945 21 1 0 1.961787 -4.491753 -1.893388 22 1 0 1.341442 -3.174838 2.133407 23 1 0 2.482323 -4.659597 0.517002 24 1 0 -0.597244 3.696132 1.139303 25 1 0 0.608393 2.941117 2.159788 26 6 0 1.024376 4.380625 -0.913903 27 6 0 1.399315 4.241852 0.567441 28 1 0 4.745620 -1.397285 1.408962 29 1 0 1.514919 1.159748 2.522340 30 1 0 2.162702 0.202830 -1.602038 31 1 0 1.812964 4.869858 -1.486587 32 1 0 0.133669 5.009391 -0.990138 33 1 0 2.416238 3.846389 0.660911 34 1 0 1.580904 2.530246 -1.940297 35 1 0 -0.083835 2.984386 -2.205480 36 1 0 3.425717 -0.229771 3.148614 37 1 0 4.107238 -1.164780 -0.972528 38 6 0 -2.709864 -0.466106 -0.315659 39 6 0 -3.279152 -1.572253 0.319499 40 6 0 -3.358535 0.765738 -0.181486 41 6 0 -4.447428 -1.455395 1.062666 42 1 0 -2.800102 -2.542489 0.239698 43 6 0 -4.521535 0.892281 0.564391 44 1 0 -2.945577 1.645106 -0.665683 45 6 0 -5.068189 -0.221403 1.189197 46 1 0 -4.869762 -2.327194 1.546605 47 1 0 -5.003288 1.857582 0.658327 48 1 0 -5.975497 -0.125992 1.772415 49 1 0 -1.526665 -0.946488 -2.767410 50 1 0 1.379676 5.210899 1.069358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.830364 0.000000 3 C 2.820679 1.392758 0.000000 4 C 2.799524 1.394521 2.396268 0.000000 5 C 4.116346 2.417948 1.388723 2.769984 0.000000 6 C 4.100506 2.417804 2.769860 1.386903 2.398120 7 C 4.627366 2.797418 2.405163 2.405361 1.386323 8 O 1.760120 2.671610 3.904558 2.916226 4.962073 9 Si 3.114520 3.679273 4.680121 3.786902 5.567534 10 H 1.412911 2.648326 3.224018 3.736627 4.538062 11 C 1.868089 3.044095 4.190318 3.466900 5.333404 12 C 1.893851 2.863394 3.137565 4.097680 4.464484 13 C 3.939423 3.587731 4.287529 3.383046 4.745497 14 C 4.969593 4.398303 5.150722 3.751207 5.343645 15 C 4.051727 3.363908 3.596868 3.452806 3.906062 16 C 5.881398 4.923443 5.412648 4.146101 5.245344 17 C 5.121877 4.017999 3.952584 3.872582 3.760769 18 C 5.943225 4.754022 4.878747 4.196961 4.501770 19 H 5.322977 4.979312 5.915385 4.227845 6.193175 20 H 3.674435 3.226143 3.263198 3.743154 3.812992 21 H 6.772583 5.785736 6.314905 4.840973 6.041374 22 H 5.563143 4.360026 3.934249 4.413118 3.554080 23 H 6.866615 5.525255 5.482792 4.915750 4.853259 24 H 2.408546 3.770065 4.087576 4.990188 5.447059 25 H 2.538130 2.972624 2.740012 4.324104 3.991186 26 C 2.803794 3.868472 4.685724 4.493751 5.828692 27 C 2.760695 3.448968 3.822752 4.387885 4.953153 28 H 5.709907 3.880049 3.387417 3.387008 2.145858 29 H 2.965435 2.153153 1.081327 3.384058 2.131507 30 H 2.912277 2.146158 3.378903 1.082812 3.852271 31 H 3.702477 4.479704 5.305798 4.866016 6.296938 32 H 3.325846 4.699272 5.487065 5.415985 6.716001 33 H 3.053914 3.124974 3.373071 3.906920 4.289919 34 H 2.383643 2.912739 4.157604 2.898169 5.089475 35 H 2.446713 3.845894 5.064370 4.155961 6.227159 36 H 4.961970 3.394030 2.141632 3.852530 1.082627 37 H 4.939539 3.394467 3.852304 2.140452 3.381439 38 C 3.753934 4.663681 5.338214 5.208409 6.361866 39 C 4.917171 5.536138 5.983313 6.050452 6.840800 40 C 3.773115 5.109603 5.772378 5.862621 6.968355 41 C 5.848528 6.600426 6.900594 7.270124 7.796958 42 H 5.334815 5.628369 6.034657 5.955083 6.700418 43 C 4.917873 6.240881 6.712221 7.109946 7.903884 44 H 3.267136 4.856384 5.660267 5.611003 6.937315 45 C 5.848900 6.907574 7.227272 7.735313 8.283548 46 H 6.794648 7.384549 7.573109 8.012967 8.349175 47 H 5.321547 6.805730 7.266273 7.753716 8.527722 48 H 6.794231 7.868567 8.097231 8.754368 9.145667 49 H 4.242875 4.867046 5.998816 4.680792 6.812156 50 H 3.759780 4.461934 4.644891 5.438550 5.719597 6 7 8 9 10 6 C 0.000000 7 C 1.388342 0.000000 8 O 4.230089 5.099111 0.000000 9 Si 4.846762 5.644941 1.630241 0.000000 10 H 4.917522 5.248147 2.171625 2.847013 0.000000 11 C 4.780365 5.578564 2.475366 4.093198 3.088674 12 C 5.180765 5.334463 3.615565 4.887494 2.332037 13 C 3.957287 4.607245 2.860737 1.866918 3.756206 14 C 4.022264 4.842053 3.735908 2.839023 5.028102 15 C 3.785195 4.001949 3.552512 2.850481 3.690055 16 C 3.937098 4.547022 4.896380 4.139178 5.982415 17 C 3.689779 3.632553 4.753207 4.144020 4.903428 18 C 3.765521 3.938143 5.316691 4.656117 5.928139 19 H 4.616807 5.620275 3.848917 2.956841 5.480474 20 H 4.240809 4.274482 3.523667 2.977295 3.025289 21 H 4.489093 5.166591 5.707937 4.981595 6.973056 22 H 4.090403 3.648311 5.486279 4.989189 5.262282 23 H 4.215117 4.178080 6.341778 5.737509 6.889211 24 H 6.150631 6.345737 3.893374 5.043567 2.404041 25 H 5.205090 5.074130 4.253389 5.330473 2.644908 26 C 5.667894 6.250887 3.904361 5.498663 3.882580 27 C 5.394003 5.637716 4.346625 5.845406 3.663928 28 H 2.147251 1.082638 6.122925 6.567521 6.299115 29 H 3.850904 3.375893 4.302041 5.052100 3.044668 30 H 2.141007 3.383884 2.513451 3.437126 3.936570 31 H 5.921603 6.565953 4.642751 6.266598 4.895673 32 H 6.651390 7.224563 4.316546 5.812991 4.115568 33 H 4.712380 4.880203 4.593144 6.088374 4.115352 34 H 4.117959 5.075415 2.655833 4.234014 3.736877 35 H 5.509466 6.416434 2.416024 3.878112 3.361346 36 H 3.382303 2.145958 5.917978 6.447576 5.221288 37 H 1.082504 2.147019 4.797437 5.306958 5.802590 38 C 6.259862 6.775627 2.900334 1.880557 2.765180 39 C 6.908235 7.270653 4.135143 2.861603 3.812730 40 C 7.047793 7.538249 3.294284 2.868345 2.690863 41 C 8.134323 8.377591 5.290721 4.166422 4.578195 42 H 6.638947 6.987757 4.427609 2.977381 4.375208 43 C 8.249295 8.606649 4.658396 4.170086 3.688197 44 H 6.899656 7.482752 2.900299 2.987545 2.469782 45 C 8.737180 8.988148 5.505259 4.688340 4.526627 46 H 8.759666 8.917703 6.231972 5.007055 5.521461 47 H 8.950468 9.299614 5.256787 5.013266 4.169105 48 H 9.739159 9.920359 6.554204 5.771112 5.444172 49 H 5.691106 6.685037 2.515707 1.480547 4.162443 50 H 6.373346 6.499145 5.363139 6.831662 4.477071 11 12 13 14 15 11 C 0.000000 12 C 2.628659 0.000000 13 C 5.168354 5.650582 0.000000 14 C 5.903637 6.749486 1.394970 0.000000 15 C 5.600809 5.455403 1.398288 2.396314 0.000000 16 C 6.881114 7.536447 2.424657 1.389380 2.773056 17 C 6.617348 6.394529 2.424298 2.772447 1.386083 18 C 7.195127 7.376714 2.799707 2.402085 2.402375 19 H 5.965174 7.185751 2.149909 1.085090 3.384074 20 H 5.415493 4.831956 2.155163 3.385443 1.086283 21 H 7.600654 8.458239 3.403316 2.147757 3.856081 22 H 7.167501 6.569830 3.403351 3.855339 2.144529 23 H 8.100425 8.201774 3.882688 3.384623 3.383937 24 H 2.996832 1.098191 6.068865 7.247670 5.946427 25 H 3.624545 1.089324 5.819232 6.966655 5.358408 26 C 1.524375 2.419918 6.539207 7.337233 6.787509 27 C 2.480561 1.513002 6.606500 7.526371 6.531930 28 H 6.617367 6.364618 5.350605 5.403544 4.690856 29 H 4.459519 2.743370 4.857040 5.891004 4.060001 30 H 3.147756 4.457302 3.322375 3.507395 3.812732 31 H 2.175680 3.386959 7.228407 7.880519 7.534080 32 H 2.150287 2.771836 7.074731 7.950935 7.365620 33 H 2.853286 2.148830 6.571353 7.372518 6.422220 34 H 1.093769 3.369973 5.036266 5.543760 5.539796 35 H 1.088885 3.386976 5.251492 5.950866 5.893286 36 H 6.246180 5.028392 5.561130 6.189573 4.542857 37 H 5.390096 6.134820 4.320075 4.024588 4.353925 38 C 4.999523 5.063144 3.073526 4.268841 3.493162 39 C 6.320852 6.124988 3.371404 4.488002 3.531203 40 C 4.814221 4.699744 4.336084 5.545755 4.677154 41 C 7.265873 6.761575 4.729955 5.847941 4.709646 42 H 6.773519 6.682140 2.898750 3.842368 3.033737 43 C 5.993219 5.493394 5.460084 6.695585 5.619938 44 H 3.979235 4.130381 4.661398 5.811337 5.107233 45 C 7.126243 6.483492 5.622756 6.824389 5.634430 46 H 8.277974 7.689452 5.281698 6.297432 5.141176 47 H 6.201559 5.606903 6.416326 7.656551 6.573022 48 H 8.057642 7.248681 6.661216 7.855969 6.594112 49 H 4.715554 6.048765 2.714585 3.066101 3.996579 50 H 3.431584 2.189032 7.634772 8.594174 7.495879 16 17 18 19 20 16 C 0.000000 17 C 2.404678 0.000000 18 C 1.386853 1.390039 0.000000 19 H 2.139987 3.857472 3.380618 0.000000 20 H 3.859247 2.137022 3.381804 4.289035 0.000000 21 H 1.083027 3.386995 2.145169 2.462295 4.942273 22 H 3.386262 1.082913 2.147753 4.940349 2.457732 23 H 2.144697 2.147004 1.082994 4.274223 4.273871 24 H 8.152357 7.012178 8.045837 7.624061 5.232762 25 H 7.610161 6.162034 7.251477 7.544570 4.628770 26 C 8.237880 7.745572 8.419125 7.460446 6.460133 27 C 8.270787 7.369208 8.195908 7.860927 6.061703 28 H 4.843521 4.027651 4.114524 6.195323 5.048402 29 H 6.224941 4.519997 5.618858 6.671337 3.446948 30 H 4.124791 4.383767 4.520532 3.709787 4.212798 31 H 8.723055 8.405243 8.960793 7.935454 7.306135 32 H 8.952086 8.429796 9.165281 8.025515 6.952497 33 H 7.962796 7.083937 7.826510 7.758173 6.057650 34 H 6.416993 6.408678 6.804185 5.557506 5.548380 35 H 7.073021 7.019822 7.544367 5.850691 5.743974 36 H 5.971627 4.231138 5.041100 7.103337 4.336852 37 H 3.766765 4.114682 3.810035 4.474339 4.993989 38 C 5.438215 4.848784 5.675915 4.522315 3.112420 39 C 5.469546 4.712582 5.564024 4.862250 3.150953 40 C 6.744959 6.045774 6.955957 5.728193 4.114505 41 C 6.759972 5.799352 6.740146 6.226071 4.156921 42 H 4.680307 4.040585 4.764455 4.294144 2.917119 43 C 7.829490 6.926599 7.929259 6.925348 4.926035 44 H 7.058312 6.485515 7.344998 5.902990 4.592313 45 C 7.836967 6.820906 7.836090 7.138737 4.944677 46 H 7.062519 6.050835 6.955626 6.723147 4.643293 47 H 8.815234 7.886576 8.915752 7.848910 5.832949 48 H 8.826384 7.719687 8.766891 8.182039 5.859849 49 H 4.453575 5.138382 5.322660 2.644825 4.331776 50 H 9.328652 8.319293 9.199425 8.939917 6.947034 21 22 23 24 25 21 H 0.000000 22 H 4.281842 0.000000 23 H 2.471661 2.473638 0.000000 24 H 9.098754 7.208119 8.926881 0.000000 25 H 8.573650 6.159786 7.998826 1.750714 0.000000 26 C 8.975368 8.153015 9.268156 2.704411 3.419474 27 C 9.091090 7.580428 8.967232 2.147344 2.202962 28 H 5.313283 3.908062 4.069495 7.386596 6.041698 29 H 7.185945 4.355456 6.230732 3.578725 2.031381 30 H 4.707905 5.102613 5.313726 5.228327 4.905652 31 H 9.371627 8.834241 9.760785 3.752603 4.297334 32 H 9.717490 8.842899 10.063646 2.606416 3.798047 33 H 8.732444 7.254038 8.507460 3.054916 2.516834 34 H 7.032478 7.014299 7.651452 3.948108 4.233827 35 H 7.757230 7.667685 8.510438 3.457997 4.420025 36 H 6.762349 3.748102 5.238199 5.969445 4.355414 37 H 4.064443 4.619176 4.131923 7.086639 6.237925 38 C 6.365484 5.454194 6.725883 4.889203 5.361701 39 C 6.394356 5.216170 6.539518 5.968299 6.234596 40 C 7.673177 6.555658 8.002360 4.237501 5.094149 41 C 7.683473 6.133024 7.654156 6.431797 6.789280 42 H 5.570033 4.597649 5.697636 6.676995 6.736061 43 C 8.778494 7.306009 8.937540 4.857176 5.749711 44 H 7.953019 7.031735 8.402983 3.602686 4.721614 45 C 8.784007 7.120231 8.784057 5.944654 6.570172 46 H 7.949146 6.296180 7.781603 7.395996 7.625042 47 H 9.764097 8.231447 9.926126 4.798419 5.909264 48 H 9.772331 7.934946 9.678035 6.628353 7.273570 49 H 5.049962 6.099966 6.375463 6.138416 6.629421 50 H 10.161603 8.453062 9.947242 2.491511 2.633596 26 27 28 29 30 26 C 0.000000 27 C 1.534345 0.000000 28 H 7.254488 6.611035 0.000000 29 H 4.735235 3.651625 4.267957 0.000000 30 H 4.384437 4.647913 4.277611 4.283201 0.000000 31 H 1.090498 2.187355 7.500783 5.470397 4.681537 32 H 1.092940 2.148727 8.250531 5.391207 5.253039 33 H 2.168577 1.095107 5.786339 3.390477 4.296596 34 H 2.187947 3.041598 6.054623 4.668806 2.422761 35 H 2.201315 3.386745 7.455660 5.313907 3.626034 36 H 6.597442 5.546547 2.476211 2.444204 4.934678 37 H 6.344998 6.239874 2.476506 4.933320 2.459240 38 C 6.147622 6.311109 7.708804 5.342886 5.083714 39 C 7.448382 7.466817 8.100279 5.941335 6.037963 40 C 5.728329 5.939814 8.537302 5.587170 5.728778 41 C 8.240546 8.178525 9.199751 6.672271 7.317388 42 H 7.992931 7.985600 7.721178 6.126697 5.963069 43 C 6.716475 6.802654 9.583088 6.351683 7.060296 44 H 4.827547 5.209776 8.527298 5.504098 5.389938 45 C 7.919662 7.882629 9.886448 6.857271 7.762522 46 H 9.262278 9.133042 9.661224 7.339957 8.109903 47 H 6.720892 6.832740 10.305282 6.815317 7.694080 48 H 8.747807 8.655511 10.802344 7.636874 8.816197 49 H 6.190431 6.826526 7.548964 6.455147 4.036143 50 H 2.179201 1.091494 7.423813 4.305958 5.729768 31 32 33 34 35 31 H 0.000000 32 H 1.756691 0.000000 33 H 2.454215 3.047730 0.000000 34 H 2.394470 3.023814 3.032540 0.000000 35 H 2.769414 2.371710 3.899950 1.745829 0.000000 36 H 7.077590 7.444171 4.880861 6.076023 7.163385 37 H 6.476481 7.342340 5.535289 4.579537 6.025018 38 C 7.092218 6.206583 6.769655 5.479806 4.730048 39 C 8.407876 7.528647 7.868654 6.749617 6.111344 40 C 6.729895 5.554997 6.599094 5.532175 4.443266 41 C 9.257430 8.184981 8.682178 7.825849 7.030888 42 H 8.899624 8.194534 8.258655 7.048279 6.625960 43 C 7.755869 6.406097 7.541138 6.796775 5.634028 44 H 5.806601 4.572246 5.945969 4.785096 3.514856 45 C 8.968334 7.692206 8.534791 7.847021 6.829693 46 H 10.278941 9.235521 9.590796 8.795698 8.074411 47 H 7.754724 6.248173 7.681453 7.110338 5.802767 48 H 9.810185 8.445458 9.350746 8.828308 7.759497 49 H 6.828140 6.433342 7.090242 4.735903 4.224842 50 H 2.614747 2.415505 1.761584 4.035395 4.221823 36 37 38 39 40 36 H 0.000000 37 H 4.280482 0.000000 38 C 7.049993 6.884222 0.000000 39 C 7.400097 7.509602 1.396809 0.000000 40 C 7.622774 7.751801 1.398648 2.392381 0.000000 41 C 8.236489 8.798226 2.428497 1.389540 2.768941 42 H 7.250605 7.146951 2.151262 1.084996 3.381362 43 C 8.431846 9.002741 2.429373 2.770815 1.387413 44 H 7.658813 7.598145 2.152973 3.381310 1.085481 45 C 8.716985 9.473726 2.808232 2.404543 2.403359 46 H 8.705205 9.395944 3.405412 2.146104 3.851796 47 H 9.033643 9.736326 3.407047 3.853728 2.145372 48 H 9.501974 10.501206 3.891026 3.387168 3.385469 49 H 7.748491 5.916934 2.764383 3.604414 3.602010 50 H 6.173369 7.228982 7.132391 8.263058 6.616246 41 42 43 44 45 41 C 0.000000 42 H 2.138395 0.000000 43 C 2.401115 3.855698 0.000000 44 H 3.854329 4.286820 2.136229 0.000000 45 C 1.387116 3.381303 1.389066 3.380816 0.000000 46 H 1.082865 2.457204 3.383936 4.937193 2.145104 47 H 3.383532 4.938614 1.082920 2.456080 2.146675 48 H 2.146171 4.274554 2.147139 4.273351 1.082799 49 H 4.843483 3.634771 4.842646 3.625869 5.359374 50 H 8.854076 8.847254 7.330058 5.867969 8.432036 46 47 48 49 50 46 H 0.000000 47 H 4.280095 0.000000 48 H 2.473647 2.474055 0.000000 49 H 5.629687 5.628978 6.409004 0.000000 50 H 9.803371 7.221905 9.114563 7.815435 0.000000 Symmetry turned off by external request. Stoichiometry C22H25OPSi Framework group C1[X(C22H25OPSi)] Deg. of freedom 144 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2261205 0.1979628 0.1288096 Leave Link 202 at Wed May 4 04:58:17 2016, MaxMem= 1073741824 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. 937 basis functions, 1511 primitive gaussians, 1062 cartesian basis functions 97 alpha electrons 97 beta electrons nuclear repulsion energy 2552.5902267785 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= 50 NActive= 50 NUniq= 50 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= -0.0044241760 Hartrees. Nuclear repulsion after empirical dispersion term = 2552.5858026025 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= 50. 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 : 1,4-Dioxane, Eps= 2.079130 Eps(inf)= 1.922800 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 50 GePol: Total number of spheres = 50 GePol: Number of exposed spheres = 49 ( 98.00%) GePol: Number of points = 3772 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.54D-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) = 5.83% GePol: Cavity surface area = 408.992 Ang**2 GePol: Cavity volume = 526.135 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0093223988 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2552.5764802038 Hartrees. Leave Link 301 at Wed May 4 04:58:17 2016, MaxMem= 1073741824 cpu: 0.5 (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= 72010 NPrTT= 221433 LenC2= 62585 LenP2D= 133647. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 937 RedAO= T EigKep= 5.84D-06 NBF= 937 NBsUse= 937 1.00D-06 EigRej= -1.00D+00 NBFU= 937 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= 1041 1041 1041 1041 1042 MxSgAt= 50 MxSgA2= 50. Leave Link 302 at Wed May 4 04:58:22 2016, MaxMem= 1073741824 cpu: 19.0 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed May 4 04:58:22 2016, MaxMem= 1073741824 cpu: 1.3 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "red1_m1IRC2r_H25C22OSiP_m062xdef2tzvp_373diosmd.chk" B after Tr= 0.000112 0.000135 -0.000116 Rot= 1.000000 0.000011 -0.000035 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= -1558.86849658873 Leave Link 401 at Wed May 4 04:58:47 2016, MaxMem= 1073741824 cpu: 100.1 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 3402318 IEndB= 3402318 NGot= 1073741824 MDV= 1071472637 LenX= 1071472637 LenY= 1070343731 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= 42683952. Iteration 1 A*A^-1 deviation from unit magnitude is 1.13D-14 for 3363. Iteration 1 A*A^-1 deviation from orthogonality is 6.19D-15 for 2900 2430. Iteration 1 A^-1*A deviation from unit magnitude is 8.44D-15 for 2812. Iteration 1 A^-1*A deviation from orthogonality is 6.97D-14 for 3226 2898. E= -1559.45055447792 DIIS: error= 4.19D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1559.45055447792 IErMin= 1 ErrMin= 4.19D-04 ErrMax= 4.19D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.90D-04 BMatP= 2.90D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.19D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.689 Goal= None Shift= 0.000 RMSDP=3.63D-05 MaxDP=1.90D-03 OVMax= 6.67D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 3.63D-05 CP: 1.00D+00 E= -1559.45097344883 Delta-E= -0.000418970905 Rises=F Damp=F DIIS: error= 6.61D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1559.45097344883 IErMin= 2 ErrMin= 6.61D-05 ErrMax= 6.61D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.62D-06 BMatP= 2.90D-04 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= 0.286 Goal= None Shift= 0.000 RMSDP=8.51D-06 MaxDP=4.39D-04 DE=-4.19D-04 OVMax= 2.22D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 7.38D-06 CP: 1.00D+00 1.12D+00 E= -1559.45099449947 Delta-E= -0.000021050636 Rises=F Damp=F DIIS: error= 2.78D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1559.45099449947 IErMin= 3 ErrMin= 2.78D-05 ErrMax= 2.78D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-06 BMatP= 8.62D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.428D-01 0.279D+00 0.764D+00 Coeff: -0.428D-01 0.279D+00 0.764D+00 Gap= 0.286 Goal= None Shift= 0.000 RMSDP=3.20D-06 MaxDP=1.49D-04 DE=-2.11D-05 OVMax= 5.58D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 3.09D-06 CP: 1.00D+00 1.14D+00 9.89D-01 E= -1559.45099574786 Delta-E= -0.000001248391 Rises=F Damp=F DIIS: error= 2.84D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1559.45099574786 IErMin= 3 ErrMin= 2.78D-05 ErrMax= 2.84D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.25D-07 BMatP= 1.45D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.461D-02-0.327D-01 0.414D+00 0.623D+00 Coeff: -0.461D-02-0.327D-01 0.414D+00 0.623D+00 Gap= 0.286 Goal= None Shift= 0.000 RMSDP=1.56D-06 MaxDP=8.67D-05 DE=-1.25D-06 OVMax= 2.95D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 1.16D-06 CP: 1.00D+00 1.14D+00 1.11D+00 8.55D-01 E= -1559.45099651455 Delta-E= -0.000000766697 Rises=F Damp=F DIIS: error= 7.97D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1559.45099651455 IErMin= 5 ErrMin= 7.97D-06 ErrMax= 7.97D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.75D-08 BMatP= 7.25D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.270D-02-0.482D-01 0.981D-01 0.282D+00 0.665D+00 Coeff: 0.270D-02-0.482D-01 0.981D-01 0.282D+00 0.665D+00 Gap= 0.286 Goal= None Shift= 0.000 RMSDP=5.39D-07 MaxDP=3.78D-05 DE=-7.67D-07 OVMax= 9.92D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 3.17D-07 CP: 1.00D+00 1.15D+00 1.15D+00 9.59D-01 9.41D-01 E= -1559.45099658767 Delta-E= -0.000000073113 Rises=F Damp=F DIIS: error= 1.57D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1559.45099658767 IErMin= 6 ErrMin= 1.57D-06 ErrMax= 1.57D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.01D-09 BMatP= 5.75D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.147D-02-0.139D-01-0.906D-02 0.323D-01 0.224D+00 0.765D+00 Coeff: 0.147D-02-0.139D-01-0.906D-02 0.323D-01 0.224D+00 0.765D+00 Gap= 0.286 Goal= None Shift= 0.000 RMSDP=2.24D-07 MaxDP=1.54D-05 DE=-7.31D-08 OVMax= 5.36D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.12D-07 CP: 1.00D+00 1.15D+00 1.17D+00 9.86D-01 1.03D+00 CP: 1.14D+00 E= -1559.45099659431 Delta-E= -0.000000006644 Rises=F Damp=F DIIS: error= 5.49D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1559.45099659431 IErMin= 7 ErrMin= 5.49D-07 ErrMax= 5.49D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.02D-10 BMatP= 4.01D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.180D-03 0.174D-02-0.171D-01-0.291D-01-0.174D-01 0.291D+00 Coeff-Com: 0.770D+00 Coeff: 0.180D-03 0.174D-02-0.171D-01-0.291D-01-0.174D-01 0.291D+00 Coeff: 0.770D+00 Gap= 0.286 Goal= None Shift= 0.000 RMSDP=1.04D-07 MaxDP=7.98D-06 DE=-6.64D-09 OVMax= 2.17D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 4.52D-08 CP: 1.00D+00 1.15D+00 1.17D+00 1.00D+00 1.07D+00 CP: 1.27D+00 1.00D+00 E= -1559.45099659539 Delta-E= -0.000000001078 Rises=F Damp=F DIIS: error= 2.12D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1559.45099659539 IErMin= 8 ErrMin= 2.12D-07 ErrMax= 2.12D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-10 BMatP= 7.02D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.116D-03 0.295D-02-0.780D-02-0.200D-01-0.404D-01 0.499D-01 Coeff-Com: 0.387D+00 0.628D+00 Coeff: -0.116D-03 0.295D-02-0.780D-02-0.200D-01-0.404D-01 0.499D-01 Coeff: 0.387D+00 0.628D+00 Gap= 0.286 Goal= None Shift= 0.000 RMSDP=3.11D-08 MaxDP=2.24D-06 DE=-1.08D-09 OVMax= 5.89D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.46D-08 CP: 1.00D+00 1.15D+00 1.17D+00 1.01D+00 1.08D+00 CP: 1.31D+00 1.11D+00 9.81D-01 E= -1559.45099659554 Delta-E= -0.000000000152 Rises=F Damp=F DIIS: error= 4.82D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1559.45099659554 IErMin= 9 ErrMin= 4.82D-08 ErrMax= 4.82D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.13D-12 BMatP= 1.42D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.608D-04 0.966D-03-0.108D-02-0.466D-02-0.142D-01-0.989D-02 Coeff-Com: 0.727D-01 0.249D+00 0.707D+00 Coeff: -0.608D-04 0.966D-03-0.108D-02-0.466D-02-0.142D-01-0.989D-02 Coeff: 0.727D-01 0.249D+00 0.707D+00 Gap= 0.286 Goal= None Shift= 0.000 RMSDP=7.76D-09 MaxDP=4.63D-07 DE=-1.52D-10 OVMax= 1.49D-06 Error on total polarization charges = 0.01177 SCF Done: E(RM062X) = -1559.45099660 A.U. after 9 cycles NFock= 9 Conv=0.78D-08 -V/T= 2.0037 KE= 1.553646126740D+03 PE=-8.763577641862D+03 EE= 3.097904038323D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.85 (included in total energy above) Leave Link 502 at Wed May 4 06:19:47 2016, MaxMem= 1073741824 cpu: 19413.8 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Wed May 4 06:19:47 2016, MaxMem= 1073741824 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: 1 937 NBasis= 937 NAE= 97 NBE= 97 NFC= 0 NFV= 0 NROrb= 937 NOA= 97 NOB= 97 NVA= 840 NVB= 840 **** Warning!!: The largest alpha MO coefficient is 0.40689525D+02 Leave Link 801 at Wed May 4 06:19:47 2016, MaxMem= 1073741824 cpu: 0.1 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Wed May 4 06:19:47 2016, MaxMem= 1073741824 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 May 4 06:19:47 2016, MaxMem= 1073741824 cpu: 1.4 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Wed May 4 06:19:47 2016, MaxMem= 1073741824 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Wed May 4 06:19:47 2016, MaxMem= 1073741824 cpu: 0.1 (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= 72010 NPrTT= 221433 LenC2= 62585 LenP2D= 133647. 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 = 269 Leave Link 701 at Wed May 4 06:20:46 2016, MaxMem= 1073741824 cpu: 233.0 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed May 4 06:20:46 2016, MaxMem= 1073741824 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 Wed May 4 06:41:12 2016, MaxMem= 1073741824 cpu: 4897.3 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 5.69768723D-01 1.89034940D-01 6.40682391D-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 -0.000887715 0.001326886 0.000732630 2 6 -0.000494942 0.000120985 0.000069939 3 6 -0.000378909 0.000006839 0.000012856 4 6 -0.000546056 0.000237097 -0.000067438 5 6 -0.000343499 0.000000567 -0.000150567 6 6 -0.000467129 0.000296232 -0.000225847 7 6 -0.000362384 0.000163360 -0.000273164 8 8 0.000206372 -0.000221068 0.000410079 9 14 0.000573770 -0.000433349 -0.000106962 10 1 0.000005407 0.000182123 -0.000115594 11 6 -0.001488446 0.000389936 -0.000948370 12 6 0.001106830 0.000351986 0.000358286 13 6 0.000077285 -0.000315814 -0.000005202 14 6 0.000097653 -0.000383881 0.000077140 15 6 0.000025222 -0.000275714 0.000017946 16 6 0.000100440 -0.000351134 0.000156637 17 6 0.000027158 -0.000231393 0.000097075 18 6 0.000085073 -0.000260795 0.000165404 19 1 0.000005067 -0.000027831 0.000001072 20 1 -0.000001242 -0.000021234 -0.000000966 21 1 0.000004441 -0.000023590 0.000013396 22 1 -0.000002994 -0.000011769 0.000004538 23 1 0.000002226 -0.000010481 0.000011598 24 1 0.000123242 0.000076151 0.000084132 25 1 0.000121358 0.000001167 0.000017195 26 6 0.000159518 0.000293869 0.000082690 27 6 0.001543877 -0.000359694 -0.000289200 28 1 -0.000014608 0.000006991 -0.000021146 29 1 -0.000019357 -0.000013162 0.000002915 30 1 -0.000037169 0.000015195 0.000001136 31 1 -0.000119553 -0.000059817 0.000024641 32 1 0.000215949 -0.000077369 0.000058714 33 1 -0.000129382 -0.000029866 -0.000105384 34 1 -0.000768144 0.000318367 0.000264820 35 1 0.000625777 0.000140615 0.001046685 36 1 -0.000015956 -0.000011000 -0.000007809 37 1 -0.000027004 0.000022027 -0.000019556 38 6 0.000129011 -0.000191711 -0.000193624 39 6 0.000219146 -0.000082748 0.000057159 40 6 0.000034094 -0.000218925 -0.000467455 41 6 0.000217260 -0.000000868 0.000051162 42 1 0.000015346 0.000001507 0.000016802 43 6 0.000049764 -0.000125079 -0.000446196 44 1 -0.000012426 -0.000019688 -0.000051300 45 6 0.000151098 -0.000013900 -0.000189454 46 1 0.000016944 0.000007421 0.000013580 47 1 -0.000007143 -0.000007305 -0.000043635 48 1 0.000005809 0.000002744 -0.000011337 49 1 0.000029673 -0.000010162 -0.000005584 50 1 0.000149248 -0.000172718 -0.000104436 ------------------------------------------------------------------- Cartesian Forces: Max 0.001543877 RMS 0.000334484 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Wed May 4 06:41:12 2016, MaxMem= 1073741824 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 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 0.265604 1.811242 -0.086983 2 6 1.716840 0.811272 0.407191 3 6 2.082535 0.669263 1.743557 4 6 2.457725 0.136134 -0.562328 5 6 3.164179 -0.123902 2.103402 6 6 3.546461 -0.645585 -0.205860 7 6 3.902490 -0.778314 1.129475 8 8 -0.283280 0.729158 -1.362068 9 14 -1.159648 -0.645489 -1.365013 10 1 -0.863913 1.361244 0.632747 11 6 0.712501 2.993158 -1.462888 12 6 0.406717 3.251082 1.135154 13 6 -0.113042 -2.056360 -0.732999 14 6 0.538266 -2.905605 -1.627718 15 6 0.186354 -2.176187 0.627593 16 6 1.465002 -3.841014 -1.184381 17 6 1.112611 -3.104103 1.077313 18 6 1.755272 -3.936592 0.168382 19 1 0.326614 -2.831793 -2.689403 20 1 -0.300808 -1.524099 1.346945 21 1 1.961787 -4.491753 -1.893388 22 1 1.341442 -3.174838 2.133407 23 1 2.482323 -4.659597 0.517002 24 1 -0.597244 3.696132 1.139303 25 1 0.608393 2.941117 2.159788 26 6 1.024376 4.380625 -0.913903 27 6 1.399315 4.241852 0.567441 28 1 4.745620 -1.397285 1.408962 29 1 1.514919 1.159748 2.522340 30 1 2.162702 0.202830 -1.602038 31 1 1.812964 4.869858 -1.486587 32 1 0.133669 5.009391 -0.990138 33 1 2.416238 3.846389 0.660911 34 1 1.580904 2.530246 -1.940297 35 1 -0.083835 2.984386 -2.205480 36 1 3.425717 -0.229771 3.148614 37 1 4.107238 -1.164780 -0.972528 38 6 -2.709864 -0.466106 -0.315659 39 6 -3.279152 -1.572253 0.319499 40 6 -3.358535 0.765738 -0.181486 41 6 -4.447428 -1.455395 1.062666 42 1 -2.800102 -2.542489 0.239698 43 6 -4.521535 0.892281 0.564391 44 1 -2.945577 1.645106 -0.665683 45 6 -5.068189 -0.221403 1.189197 46 1 -4.869762 -2.327194 1.546605 47 1 -5.003288 1.857582 0.658327 48 1 -5.975497 -0.125992 1.772415 49 1 -1.526665 -0.946488 -2.767410 50 1 1.379676 5.210899 1.069358 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.37064 NET REACTION COORDINATE UP TO THIS POINT = 7.89968 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. Point Number 23 in REVERSE 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 May 4 06:41:12 2016, MaxMem= 1073741824 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 0.260996 1.819352 -0.082987 2 6 0 1.709241 0.813120 0.408299 3 6 0 2.076674 0.668980 1.743974 4 6 0 2.449486 0.139905 -0.563219 5 6 0 3.158973 -0.124398 2.101259 6 6 0 3.539446 -0.641143 -0.209322 7 6 0 3.896999 -0.776083 1.125389 8 8 0 -0.281385 0.726815 -1.357658 9 14 0 -1.155763 -0.647945 -1.365595 10 1 0 -0.881953 1.388883 0.624622 11 6 0 0.692266 3.001379 -1.460329 12 6 0 0.423798 3.255968 1.141384 13 6 0 -0.111593 -2.060903 -0.732920 14 6 0 0.539831 -2.911231 -1.626566 15 6 0 0.186919 -2.180363 0.627933 16 6 0 1.466374 -3.846378 -1.182108 17 6 0 1.113008 -3.107866 1.078806 18 6 0 1.756391 -3.940782 0.170789 19 1 0 0.328736 -2.838116 -2.688422 20 1 0 -0.300645 -1.528124 1.346850 21 1 0 1.963389 -4.497634 -1.890478 22 1 0 1.341215 -3.177833 2.135085 23 1 0 2.483555 -4.663279 0.520181 24 1 0 -0.575674 3.711071 1.154491 25 1 0 0.633115 2.946977 2.164659 26 6 0 1.026890 4.384136 -0.912288 27 6 0 1.420352 4.237201 0.563341 28 1 0 4.741007 -1.394801 1.402878 29 1 0 1.509938 1.157481 2.524476 30 1 0 2.153193 0.207911 -1.602350 31 1 0 1.812905 4.865479 -1.494930 32 1 0 0.142334 5.022754 -0.975099 33 1 0 2.433842 3.829810 0.642187 34 1 0 1.546949 2.531908 -1.954809 35 1 0 -0.116926 3.000544 -2.186251 36 1 0 3.421362 -0.232320 3.146058 37 1 0 4.100058 -1.158324 -0.977489 38 6 0 -2.707887 -0.469206 -0.318608 39 6 0 -3.275863 -1.573689 0.320539 40 6 0 -3.358279 0.762306 -0.188848 41 6 0 -4.444105 -1.455555 1.063560 42 1 0 -2.795806 -2.543672 0.243879 43 6 0 -4.520954 0.890311 0.557298 44 1 0 -2.947043 1.640306 -0.676968 45 6 0 -5.066034 -0.221756 1.186318 46 1 0 -4.865541 -2.326193 1.550386 47 1 0 -5.003815 1.855397 0.647997 48 1 0 -5.973177 -0.125341 1.769653 49 1 0 -1.520439 -0.948639 -2.768855 50 1 0 1.418101 5.204984 1.068137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.830650 0.000000 3 C 2.820963 1.392771 0.000000 4 C 2.800116 1.394642 2.396257 0.000000 5 C 4.116718 2.418011 1.388694 2.769958 0.000000 6 C 4.101004 2.417848 2.769746 1.386828 2.398034 7 C 4.627848 2.797511 2.405086 2.405354 1.386253 8 O 1.764256 2.662451 3.896654 2.904006 4.952245 9 Si 3.120873 3.672827 4.674651 3.776551 5.559688 10 H 1.411505 2.663191 3.244177 3.750919 4.560653 11 C 1.865543 3.051965 4.198122 3.475725 5.342287 12 C 1.894585 2.856096 3.128517 4.088878 4.453023 13 C 3.951913 3.588568 4.286698 3.381047 4.741226 14 C 4.983854 4.402157 5.151731 3.753255 5.340695 15 C 4.063080 3.365508 3.596592 3.452781 3.902664 16 C 5.895888 4.929432 5.415060 4.152106 5.243904 17 C 5.133533 4.022338 3.954196 3.876910 3.759317 18 C 5.956488 4.760064 4.881331 4.203707 4.500971 19 H 5.337123 4.982670 5.916177 4.228792 6.189956 20 H 3.683133 3.225204 3.261383 3.740842 3.809007 21 H 6.787450 5.792501 6.317909 4.848162 6.040578 22 H 5.573023 4.364051 3.935967 4.417748 3.553711 23 H 6.879541 5.532000 5.486001 4.923972 4.853601 24 H 2.410388 3.765071 4.078818 4.985514 5.436431 25 H 2.542032 2.965838 2.729489 4.315110 3.977100 26 C 2.802222 3.868037 4.686167 4.489891 5.827016 27 C 2.758231 3.439742 3.815345 4.372194 4.940803 28 H 5.710435 3.880168 3.387360 3.387023 2.145808 29 H 2.965939 2.153256 1.081206 3.384091 2.131113 30 H 2.913007 2.146177 3.378805 1.082685 3.852108 31 H 3.698769 4.478241 5.307606 4.858433 6.296296 32 H 3.327421 4.700001 5.485470 5.416162 6.712471 33 H 3.047798 3.111297 3.366356 3.881835 4.276735 34 H 2.380153 2.926577 4.175178 2.910803 5.109430 35 H 2.441671 3.853751 5.068998 4.171805 6.235344 36 H 4.962258 3.394058 2.141580 3.852509 1.082636 37 H 4.940150 3.394555 3.852205 2.140422 3.381321 38 C 3.755967 4.656584 5.333080 5.198976 6.355683 39 C 4.917818 5.527731 5.975398 6.041279 6.832168 40 C 3.771963 5.102835 5.769162 5.853005 6.964582 41 C 5.846159 6.590897 6.891819 7.260407 7.788171 42 H 5.337309 5.620546 6.025984 5.946939 6.690452 43 C 4.913261 6.232455 6.707152 7.099697 7.899034 44 H 3.267474 4.852115 5.660580 5.602380 6.936581 45 C 5.844186 6.897871 7.219603 7.724941 8.276312 46 H 6.792263 7.374782 7.563259 8.003661 8.339316 47 H 5.315438 6.797714 7.262374 7.743491 8.524240 48 H 6.788153 7.858342 8.088986 8.743791 9.138168 49 H 4.248432 4.860960 5.993458 4.670125 6.803990 50 H 3.758522 4.450688 4.633121 5.420342 5.700902 6 7 8 9 10 6 C 0.000000 7 C 1.388347 0.000000 8 O 4.217669 5.087545 0.000000 9 Si 4.835494 5.634876 1.629284 0.000000 10 H 4.936116 5.270316 2.174500 2.860875 0.000000 11 C 4.789512 5.587976 2.476324 4.091669 3.070070 12 C 5.169056 5.321731 3.624791 4.901071 2.336244 13 C 3.952209 4.601400 2.861904 1.867356 3.786475 14 C 4.019897 4.837633 3.739263 2.840001 5.057697 15 C 3.782807 3.998019 3.551558 2.850483 3.725857 16 C 3.939222 4.545238 4.898936 4.139957 6.015552 17 C 3.692099 3.631802 4.752417 4.144107 4.940334 18 C 3.769799 3.938119 5.317437 4.656596 5.964239 19 H 4.613165 5.615126 3.853818 2.958117 5.505410 20 H 4.237299 4.270225 3.521290 2.977129 3.060794 21 H 4.492523 5.165680 5.711197 4.982440 7.005196 22 H 4.094296 3.649647 5.484375 4.988987 5.298950 23 H 4.221926 4.180239 6.342262 5.737917 6.925765 24 H 6.142961 6.335630 3.911941 5.068369 2.401484 25 H 5.192028 5.059071 4.262880 5.346611 2.663607 26 C 5.662202 6.246400 3.909723 5.503753 3.870053 27 C 5.374552 5.619848 4.348443 5.849941 3.662960 28 H 2.147309 1.082664 6.111156 6.556991 6.322362 29 H 3.850663 3.375526 4.297125 5.049572 3.063354 30 H 2.140822 3.383735 2.501260 3.426037 3.945403 31 H 5.912413 6.560240 4.640413 6.263191 4.882773 32 H 6.648799 7.220532 4.333703 5.830470 4.100401 33 H 4.683679 4.856806 4.582621 6.080028 4.117393 34 H 4.133404 5.094425 2.637756 4.214653 3.722840 35 H 5.526227 6.429733 2.425583 3.881254 3.329222 36 H 3.382256 2.145929 5.908784 6.440329 5.244469 37 H 1.082517 2.146960 4.784905 5.294787 5.820262 38 C 6.250655 6.767853 2.897931 1.880750 2.770598 39 C 6.899190 7.261811 4.132259 2.862669 3.821008 40 C 7.039084 7.532126 3.291604 2.867859 2.680769 41 C 8.125305 8.368962 5.287086 4.167280 4.579566 42 H 6.630266 6.978185 4.425305 2.978914 4.390078 43 C 8.240334 8.600089 4.654862 4.169923 3.673613 44 H 6.891897 7.478525 2.898886 2.986467 2.453965 45 C 8.728000 8.980365 5.501315 4.688722 4.518428 46 H 8.750987 8.908736 6.228328 5.008185 5.525197 47 H 8.941757 9.293927 5.253351 5.012861 4.148244 48 H 9.729973 9.912563 6.550018 5.771513 5.433648 49 H 5.678750 6.674095 2.516720 1.480724 4.169815 50 H 6.348954 6.474672 5.369053 6.841390 4.477676 11 12 13 14 15 11 C 0.000000 12 C 2.627888 0.000000 13 C 5.177066 5.662930 0.000000 14 C 5.916911 6.760869 1.394996 0.000000 15 C 5.609516 5.465660 1.398321 2.396139 0.000000 16 C 6.896987 7.545124 2.424803 1.389433 2.772879 17 C 6.629261 6.401351 2.424486 2.772406 1.386069 18 C 7.210167 7.383160 2.800000 2.402181 2.402352 19 H 5.978300 7.198215 2.149869 1.085102 3.383927 20 H 5.420565 4.842991 2.155235 3.385349 1.086267 21 H 7.618135 8.466455 3.403402 2.147752 3.855903 22 H 7.178496 6.574412 3.403475 3.855297 2.144494 23 H 8.116534 8.206276 3.882965 3.384710 3.383936 24 H 2.991424 1.098287 6.090433 7.268667 5.963875 25 H 3.625878 1.089211 5.833474 6.978588 5.371241 26 C 1.524577 2.419515 6.547277 7.346414 6.794886 27 C 2.480444 1.513298 6.610087 7.528020 6.535339 28 H 6.626964 6.351088 5.343506 5.396941 4.685869 29 H 4.466231 2.737936 4.857776 5.892934 4.060598 30 H 3.155620 4.450789 3.321548 3.511776 3.813692 31 H 2.175292 3.386782 7.229046 7.881324 7.536197 32 H 2.150309 2.771327 7.092343 7.970605 7.379471 33 H 2.853061 2.149132 6.562824 7.360445 6.416467 34 H 1.093342 3.372261 5.033656 5.545250 5.543081 35 H 1.087086 3.380943 5.265970 5.974417 5.903706 36 H 6.254884 5.017196 5.556254 6.185283 4.538441 37 H 5.399010 6.122947 4.314217 4.021094 4.351391 38 C 4.990945 5.080940 3.073418 4.268714 3.493409 39 C 6.312590 6.138962 3.370424 4.487734 3.528937 40 C 4.799691 4.721438 4.336760 5.545914 4.679194 41 C 7.253730 6.775027 4.729107 5.847683 4.707600 42 H 6.768941 6.693817 2.896929 3.841892 3.029214 43 C 5.975374 5.512537 5.460475 6.695710 5.621218 44 H 3.963678 4.156842 4.662816 5.811757 5.110968 45 C 7.109948 6.498833 5.622493 6.824318 5.633955 46 H 8.266599 7.700968 5.280520 6.297090 5.138048 47 H 6.180910 5.627079 6.417022 7.656787 6.575065 48 H 8.039732 7.262868 6.660888 7.855874 6.593437 49 H 4.712850 6.062074 2.714223 3.066155 3.996296 50 H 3.431596 2.189217 7.640477 8.596844 7.500196 16 17 18 19 20 16 C 0.000000 17 C 2.404579 0.000000 18 C 1.386849 1.390031 0.000000 19 H 2.140046 3.857442 3.380704 0.000000 20 H 3.859053 2.136784 3.381632 4.289012 0.000000 21 H 1.083026 3.386924 2.145170 2.462277 4.942078 22 H 3.386206 1.082913 2.147772 4.940319 2.457348 23 H 2.144709 2.147038 1.082980 4.274296 4.273681 24 H 8.169742 7.025331 8.059593 7.647077 5.249934 25 H 7.618716 6.170129 7.257995 7.557271 4.644055 26 C 8.246654 7.752545 8.426712 7.470139 6.466905 27 C 8.270003 7.369543 8.194292 7.862931 6.067510 28 H 4.838967 4.025170 4.111933 6.187894 5.043726 29 H 6.227300 4.521139 5.620753 6.673406 3.446373 30 H 4.133471 4.389186 4.529142 3.713014 4.211047 31 H 8.724356 8.407627 8.962591 7.935524 7.308964 32 H 8.969807 8.442021 9.179500 8.047577 6.964315 33 H 7.949082 7.075774 7.814298 7.745041 6.056519 34 H 6.425426 6.418581 6.815992 5.555123 5.549632 35 H 7.098977 7.034628 7.566171 5.877136 5.746772 36 H 5.967949 4.227386 5.037564 7.098991 4.332389 37 H 3.768792 4.117223 3.814890 4.468989 4.990540 38 C 5.438326 4.849179 5.676366 4.522039 3.112857 39 C 5.469175 4.710716 5.563194 4.862690 3.147588 40 C 6.745651 6.047940 6.957601 5.727563 4.117470 41 C 6.759647 5.797574 6.739402 6.226464 4.153767 42 H 4.679386 4.036613 4.762326 4.295096 2.910964 43 C 7.830061 6.928125 7.930568 6.924981 4.927802 44 H 7.059541 6.489367 7.347756 5.901943 4.597631 45 C 7.837071 6.820685 7.836321 7.138802 4.943814 46 H 7.061915 6.047847 6.954148 6.723844 4.638601 47 H 8.816057 7.888922 8.917611 7.848366 5.835788 48 H 8.826433 7.719244 8.766993 8.182156 5.858684 49 H 4.453730 5.138268 5.322784 2.645002 4.331596 50 H 9.327009 8.318454 9.195907 8.943708 6.954604 21 22 23 24 25 21 H 0.000000 22 H 4.281838 0.000000 23 H 2.471698 2.473743 0.000000 24 H 9.116003 7.217550 8.938175 0.000000 25 H 8.581142 6.165678 8.002777 1.750843 0.000000 26 C 8.984415 8.158962 9.275212 2.700519 3.418785 27 C 9.089194 7.580196 8.963861 2.147182 2.201962 28 H 5.309325 3.908186 4.069176 7.375549 6.025456 29 H 7.188725 4.356035 6.232686 3.570359 2.024990 30 H 4.718178 5.107935 5.323793 5.226759 4.899334 31 H 9.372672 8.837102 9.762565 3.749319 4.297109 32 H 9.736116 8.852130 10.076529 2.602153 3.795760 33 H 8.716768 7.247734 8.494111 3.055117 2.517922 34 H 7.042161 7.026430 7.666390 3.945086 4.239976 35 H 7.787031 7.679353 8.533549 3.446136 4.415410 36 H 6.759090 3.745014 5.235276 5.957597 4.341128 37 H 4.068156 4.623608 4.140146 7.079464 6.224651 38 C 6.365519 5.454586 6.726433 4.918442 5.385092 39 C 6.394357 5.213757 6.538831 5.992927 6.254383 40 C 7.673503 6.558247 8.004169 4.271144 5.122793 41 C 7.683525 6.130606 7.653576 6.455002 6.809763 42 H 5.569863 4.592794 5.695676 6.699255 6.752342 43 C 8.778853 7.307820 8.939065 4.886570 5.777362 44 H 7.953569 7.036424 8.405935 3.642211 4.753921 45 C 8.784224 7.119788 8.784484 5.969210 6.593809 46 H 7.949150 6.292137 7.780264 7.416755 7.643224 47 H 9.764567 8.234333 9.928252 4.827888 5.938585 48 H 9.772542 7.934203 9.678345 6.650527 7.296455 49 H 5.050145 6.099754 6.375600 6.164262 6.644786 50 H 10.158324 8.450794 9.940728 2.492864 2.630049 26 27 28 29 30 26 C 0.000000 27 C 1.534237 0.000000 28 H 7.249191 6.591738 0.000000 29 H 4.738775 3.652226 4.267544 0.000000 30 H 4.380136 4.632758 4.277483 4.283241 0.000000 31 H 1.090404 2.187535 7.494143 5.476921 4.671217 32 H 1.092803 2.148772 8.245459 5.390520 5.255446 33 H 2.168683 1.095146 5.761790 3.396756 4.270229 34 H 2.188163 3.043868 6.074135 4.685554 2.427493 35 H 2.201277 3.384198 7.469967 5.313616 3.645980 36 H 6.596615 5.536342 2.476187 2.443655 4.934514 37 H 6.337782 6.218253 2.476466 4.933096 2.459133 38 C 6.152718 6.322219 7.701056 5.340346 5.073123 39 C 7.451793 7.475281 8.091579 5.934687 6.028784 40 C 5.733300 5.956173 8.531420 5.587292 5.716787 41 C 8.242436 8.188379 9.191579 6.664298 7.307430 42 H 7.996515 7.991138 7.711467 6.118749 5.955867 43 C 6.719008 6.819151 9.577091 6.349239 7.047977 44 H 4.834885 5.230331 8.523130 5.508815 5.377777 45 C 7.920991 7.895796 9.879321 6.851012 7.751033 46 H 9.263585 9.141381 9.652721 7.330182 8.100867 47 H 6.722976 6.852013 10.300252 6.814488 7.681212 48 H 8.748092 8.668980 10.795359 7.629705 8.804506 49 H 6.194692 6.829694 7.537116 6.452773 4.024166 50 H 2.179202 1.091526 7.396683 4.302516 5.713370 31 32 33 34 35 31 H 0.000000 32 H 1.756635 0.000000 33 H 2.454678 3.047907 0.000000 34 H 2.393277 3.022762 3.035707 0.000000 35 H 2.771309 2.371379 3.897968 1.744037 0.000000 36 H 7.079086 7.439877 4.872931 6.096985 7.169686 37 H 6.464133 7.339572 5.502828 4.592531 6.044852 38 C 7.090850 6.222247 6.770675 5.457790 4.715966 39 C 8.405615 7.541605 7.867781 6.729982 6.098072 40 C 6.729266 5.569910 6.606729 5.505577 4.416526 41 C 9.254810 8.195123 8.684399 7.804047 7.010176 42 H 8.897145 8.207885 8.254038 7.032444 6.619687 43 C 7.754442 6.416508 7.550963 6.769415 5.601394 44 H 5.807573 4.590652 5.957182 4.756448 3.483927 45 C 8.965982 7.700890 8.541627 7.821822 6.800817 46 H 10.275978 9.244669 9.591777 8.775396 8.055180 47 H 7.753734 6.256951 7.695263 7.081298 5.764201 48 H 9.807591 8.451983 9.359078 8.802550 7.727613 49 H 6.821879 6.452900 7.078497 4.710176 4.231468 50 H 2.615424 2.415699 1.761893 4.037343 4.219823 36 37 38 39 40 36 H 0.000000 37 H 4.280392 0.000000 38 C 7.044695 6.874382 0.000000 39 C 7.391593 7.500774 1.396778 0.000000 40 C 7.620657 7.741935 1.398738 2.392308 0.000000 41 C 8.227921 8.789593 2.428524 1.389542 2.768836 42 H 7.240039 7.138898 2.151170 1.084988 3.381290 43 C 8.428663 8.993015 2.429549 2.770849 1.387419 44 H 7.660211 7.588430 2.153058 3.381258 1.085477 45 C 8.710716 9.464484 2.808361 2.404581 2.403307 46 H 8.695012 9.388080 3.405438 2.146127 3.851700 47 H 9.032302 9.726521 3.407255 3.853787 2.145448 48 H 9.495435 10.492087 3.891168 3.387203 3.385459 49 H 7.740847 5.902792 2.764705 3.607846 3.600197 50 H 6.155898 7.202026 7.151453 8.279046 6.643133 41 42 43 44 45 41 C 0.000000 42 H 2.138403 0.000000 43 C 2.401103 3.855724 0.000000 44 H 3.854217 4.286783 2.136142 0.000000 45 C 1.387129 3.381335 1.389054 3.380715 0.000000 46 H 1.082875 2.457247 3.383912 4.937090 2.145087 47 H 3.383544 4.938666 1.082946 2.456034 2.146677 48 H 2.146182 4.274576 2.147162 4.273283 1.082812 49 H 4.846874 3.639677 4.842325 3.621302 5.361249 50 H 8.872895 8.858786 7.358651 5.899729 8.456209 46 47 48 49 50 46 H 0.000000 47 H 4.280084 0.000000 48 H 2.473597 2.474085 0.000000 49 H 5.634110 5.627734 6.411142 0.000000 50 H 9.820150 7.255154 9.139774 7.824616 0.000000 Symmetry turned off by external request. Stoichiometry C22H25OPSi Framework group C1[X(C22H25OPSi)] Deg. of freedom 144 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2258186 0.1982261 0.1287869 Leave Link 202 at Wed May 4 06:41:13 2016, MaxMem= 1073741824 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. 937 basis functions, 1511 primitive gaussians, 1062 cartesian basis functions 97 alpha electrons 97 beta electrons nuclear repulsion energy 2552.5372795422 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= 50 NActive= 50 NUniq= 50 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= -0.0044230853 Hartrees. Nuclear repulsion after empirical dispersion term = 2552.5328564568 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= 50. 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 : 1,4-Dioxane, Eps= 2.079130 Eps(inf)= 1.922800 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 50 GePol: Total number of spheres = 50 GePol: Number of exposed spheres = 49 ( 98.00%) GePol: Number of points = 3768 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.74D-11 GePol: Maximum weight of points = 0.20691 GePol: Number of points with low weight = 209 GePol: Fraction of low-weight points (<1% of avg) = 5.55% GePol: Cavity surface area = 409.020 Ang**2 GePol: Cavity volume = 526.179 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0093110109 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2552.5235454459 Hartrees. Leave Link 301 at Wed May 4 06:41:13 2016, MaxMem= 1073741824 cpu: 0.4 (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= 72010 NPrTT= 221433 LenC2= 62588 LenP2D= 133638. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 937 RedAO= T EigKep= 5.83D-06 NBF= 937 NBsUse= 937 1.00D-06 EigRej= -1.00D+00 NBFU= 937 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= 1041 1041 1041 1041 1042 MxSgAt= 50 MxSgA2= 50. Leave Link 302 at Wed May 4 06:41:18 2016, MaxMem= 1073741824 cpu: 18.8 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed May 4 06:41:18 2016, MaxMem= 1073741824 cpu: 1.4 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "red1_m1IRC2r_H25C22OSiP_m062xdef2tzvp_373diosmd.chk" B after Tr= 0.000092 0.000109 -0.000101 Rot= 1.000000 0.000008 -0.000037 0.000022 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= -1558.86910389422 Leave Link 401 at Wed May 4 06:41:43 2016, MaxMem= 1073741824 cpu: 100.0 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 3402318 IEndB= 3402318 NGot= 1073741824 MDV= 1071472637 LenX= 1071472637 LenY= 1070343731 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= 42593472. Iteration 1 A*A^-1 deviation from unit magnitude is 8.44D-15 for 2136. Iteration 1 A*A^-1 deviation from orthogonality is 6.71D-15 for 2143 1562. Iteration 1 A^-1*A deviation from unit magnitude is 8.22D-15 for 3492. Iteration 1 A^-1*A deviation from orthogonality is 1.12D-13 for 3196 2896. E= -1559.45094326997 DIIS: error= 4.53D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1559.45094326997 IErMin= 1 ErrMin= 4.53D-04 ErrMax= 4.53D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.91D-04 BMatP= 2.91D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.53D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.690 Goal= None Shift= 0.000 RMSDP=3.68D-05 MaxDP=1.80D-03 OVMax= 6.23D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 3.68D-05 CP: 1.00D+00 E= -1559.45135702062 Delta-E= -0.000413750655 Rises=F Damp=F DIIS: error= 6.97D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1559.45135702062 IErMin= 2 ErrMin= 6.97D-05 ErrMax= 6.97D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.71D-06 BMatP= 2.91D-04 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= 0.286 Goal= None Shift= 0.000 RMSDP=8.38D-06 MaxDP=4.36D-04 DE=-4.14D-04 OVMax= 2.23D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 7.39D-06 CP: 1.00D+00 1.11D+00 E= -1559.45137709867 Delta-E= -0.000020078048 Rises=F Damp=F DIIS: error= 2.90D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1559.45137709867 IErMin= 3 ErrMin= 2.90D-05 ErrMax= 2.90D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.18D-06 BMatP= 8.71D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.511D-01 0.359D+00 0.692D+00 Coeff: -0.511D-01 0.359D+00 0.692D+00 Gap= 0.287 Goal= None Shift= 0.000 RMSDP=3.18D-06 MaxDP=1.32D-04 DE=-2.01D-05 OVMax= 4.23D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 3.02D-06 CP: 1.00D+00 1.13D+00 9.30D-01 E= -1559.45137902898 Delta-E= -0.000001930307 Rises=F Damp=F DIIS: error= 2.28D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1559.45137902898 IErMin= 4 ErrMin= 2.28D-05 ErrMax= 2.28D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.50D-07 BMatP= 2.18D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.448D-02-0.328D-01 0.343D+00 0.694D+00 Coeff: -0.448D-02-0.328D-01 0.343D+00 0.694D+00 Gap= 0.287 Goal= None Shift= 0.000 RMSDP=1.54D-06 MaxDP=9.19D-05 DE=-1.93D-06 OVMax= 3.47D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 1.19D-06 CP: 1.00D+00 1.13D+00 1.06D+00 9.16D-01 E= -1559.45137973993 Delta-E= -0.000000710950 Rises=F Damp=F DIIS: error= 9.16D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1559.45137973993 IErMin= 5 ErrMin= 9.16D-06 ErrMax= 9.16D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.71D-08 BMatP= 6.50D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.224D-02-0.473D-01 0.952D-01 0.332D+00 0.618D+00 Coeff: 0.224D-02-0.473D-01 0.952D-01 0.332D+00 0.618D+00 Gap= 0.287 Goal= None Shift= 0.000 RMSDP=5.48D-07 MaxDP=3.26D-05 DE=-7.11D-07 OVMax= 9.70D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 3.52D-07 CP: 1.00D+00 1.14D+00 1.09D+00 1.02D+00 8.80D-01 E= -1559.45137981852 Delta-E= -0.000000078597 Rises=F Damp=F DIIS: error= 2.16D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1559.45137981852 IErMin= 6 ErrMin= 2.16D-06 ErrMax= 2.16D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.55D-09 BMatP= 6.71D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.166D-02-0.172D-01-0.793D-02 0.519D-01 0.263D+00 0.708D+00 Coeff: 0.166D-02-0.172D-01-0.793D-02 0.519D-01 0.263D+00 0.708D+00 Gap= 0.287 Goal= None Shift= 0.000 RMSDP=2.29D-07 MaxDP=1.55D-05 DE=-7.86D-08 OVMax= 4.57D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.26D-07 CP: 1.00D+00 1.14D+00 1.10D+00 1.05D+00 9.77D-01 CP: 1.06D+00 E= -1559.45137982795 Delta-E= -0.000000009431 Rises=F Damp=F DIIS: error= 5.15D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1559.45137982795 IErMin= 7 ErrMin= 5.15D-07 ErrMax= 5.15D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.56D-10 BMatP= 6.55D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.195D-03 0.139D-02-0.149D-01-0.268D-01-0.563D-02 0.184D+00 Coeff-Com: 0.861D+00 Coeff: 0.195D-03 0.139D-02-0.149D-01-0.268D-01-0.563D-02 0.184D+00 Coeff: 0.861D+00 Gap= 0.287 Goal= None Shift= 0.000 RMSDP=1.09D-07 MaxDP=8.28D-06 DE=-9.43D-09 OVMax= 2.35D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 4.44D-08 CP: 1.00D+00 1.14D+00 1.11D+00 1.07D+00 1.02D+00 CP: 1.18D+00 1.07D+00 E= -1559.45137982868 Delta-E= -0.000000000724 Rises=F Damp=F DIIS: error= 2.41D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1559.45137982868 IErMin= 8 ErrMin= 2.41D-07 ErrMax= 2.41D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-10 BMatP= 4.56D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.988D-04 0.279D-02-0.678D-02-0.194D-01-0.329D-01 0.941D-02 Coeff-Com: 0.435D+00 0.612D+00 Coeff: -0.988D-04 0.279D-02-0.678D-02-0.194D-01-0.329D-01 0.941D-02 Coeff: 0.435D+00 0.612D+00 Gap= 0.287 Goal= None Shift= 0.000 RMSDP=3.00D-08 MaxDP=2.16D-06 DE=-7.24D-10 OVMax= 5.73D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.50D-08 CP: 1.00D+00 1.14D+00 1.11D+00 1.07D+00 1.03D+00 CP: 1.21D+00 1.18D+00 9.62D-01 E= -1559.45137982875 Delta-E= -0.000000000072 Rises=F Damp=F DIIS: error= 5.83D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1559.45137982875 IErMin= 9 ErrMin= 5.83D-08 ErrMax= 5.83D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-11 BMatP= 1.47D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.657D-04 0.108D-02-0.113D-02-0.524D-02-0.146D-01-0.208D-01 Coeff-Com: 0.922D-01 0.273D+00 0.675D+00 Coeff: -0.657D-04 0.108D-02-0.113D-02-0.524D-02-0.146D-01-0.208D-01 Coeff: 0.922D-01 0.273D+00 0.675D+00 Gap= 0.287 Goal= None Shift= 0.000 RMSDP=9.16D-09 MaxDP=6.07D-07 DE=-7.19D-11 OVMax= 1.56D-06 Error on total polarization charges = 0.01176 SCF Done: E(RM062X) = -1559.45137983 A.U. after 9 cycles NFock= 9 Conv=0.92D-08 -V/T= 2.0037 KE= 1.553650095954D+03 PE=-8.763490796167D+03 EE= 3.097865774938D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.84 (included in total energy above) Leave Link 502 at Wed May 4 08:02:41 2016, MaxMem= 1073741824 cpu: 19407.3 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Wed May 4 08:02:41 2016, MaxMem= 1073741824 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: 1 937 NBasis= 937 NAE= 97 NBE= 97 NFC= 0 NFV= 0 NROrb= 937 NOA= 97 NOB= 97 NVA= 840 NVB= 840 **** Warning!!: The largest alpha MO coefficient is 0.39163940D+02 Leave Link 801 at Wed May 4 08:02:41 2016, MaxMem= 1073741824 cpu: 0.1 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Wed May 4 08:02:41 2016, MaxMem= 1073741824 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 May 4 08:02:42 2016, MaxMem= 1073741824 cpu: 1.0 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Wed May 4 08:02:42 2016, MaxMem= 1073741824 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Wed May 4 08:02:42 2016, MaxMem= 1073741824 cpu: 0.1 (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= 72010 NPrTT= 221433 LenC2= 62588 LenP2D= 133638. 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 = 269 Leave Link 701 at Wed May 4 08:03:40 2016, MaxMem= 1073741824 cpu: 232.3 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed May 4 08:03:40 2016, MaxMem= 1073741824 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 Wed May 4 08:24:08 2016, MaxMem= 1073741824 cpu: 4906.8 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 5.75164737D-01 2.07877003D-01 6.40494470D-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 -0.000779281 0.001248636 0.000693594 2 6 -0.000451529 0.000112434 0.000085103 3 6 -0.000369175 -0.000041541 0.000034296 4 6 -0.000500435 0.000241296 -0.000050526 5 6 -0.000330655 -0.000053762 -0.000131944 6 6 -0.000431687 0.000279017 -0.000208594 7 6 -0.000342837 0.000127362 -0.000254804 8 8 0.000072773 -0.000100733 0.000421891 9 14 0.000539995 -0.000345264 -0.000050599 10 1 0.000064028 0.000173908 -0.000111560 11 6 -0.000594304 0.000377450 0.000132395 12 6 0.000985799 0.000339997 0.000356639 13 6 0.000107227 -0.000259046 0.000009064 14 6 0.000104757 -0.000331931 0.000073228 15 6 0.000046679 -0.000251616 0.000028759 16 6 0.000079641 -0.000331646 0.000139426 17 6 0.000022651 -0.000241958 0.000092992 18 6 0.000058914 -0.000270755 0.000147833 19 1 0.000012149 -0.000027926 0.000005792 20 1 0.000000520 -0.000012928 -0.000003146 21 1 0.000006701 -0.000028054 0.000013543 22 1 -0.000001281 -0.000015771 0.000008117 23 1 0.000004264 -0.000020184 0.000014941 24 1 0.000217382 0.000045746 0.000060413 25 1 0.000112118 0.000014243 -0.000011255 26 6 0.000093045 0.000255945 0.000057964 27 6 0.001363120 -0.000275432 -0.000313922 28 1 -0.000025506 0.000013370 -0.000030794 29 1 -0.000027368 -0.000016794 0.000007214 30 1 -0.000039004 0.000029396 0.000002612 31 1 -0.000088577 -0.000041476 -0.000013569 32 1 0.000184856 -0.000015069 0.000086839 33 1 -0.000119227 -0.000023615 -0.000115034 34 1 -0.000621011 0.000224037 0.000122764 35 1 -0.000255873 0.000126372 0.000111093 36 1 -0.000022402 -0.000015222 -0.000015857 37 1 -0.000036674 0.000035332 -0.000021544 38 6 0.000109311 -0.000202317 -0.000185032 39 6 0.000210042 -0.000088182 0.000069398 40 6 0.000013080 -0.000229611 -0.000473956 41 6 0.000202645 -0.000006223 0.000065946 42 1 0.000019436 0.000000698 0.000021524 43 6 0.000019264 -0.000137606 -0.000454506 44 1 -0.000012815 -0.000031982 -0.000053348 45 6 0.000135098 -0.000024215 -0.000189954 46 1 0.000023030 0.000011788 0.000017882 47 1 -0.000001295 -0.000018639 -0.000051014 48 1 0.000012086 0.000003493 -0.000014123 49 1 0.000033680 -0.000006518 -0.000005962 50 1 0.000196644 -0.000194504 -0.000120216 ------------------------------------------------------------------- Cartesian Forces: Max 0.001363120 RMS 0.000265510 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Wed May 4 08:24:08 2016, MaxMem= 1073741824 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 0.260996 1.819352 -0.082987 2 6 1.709241 0.813120 0.408299 3 6 2.076674 0.668980 1.743974 4 6 2.449486 0.139905 -0.563219 5 6 3.158973 -0.124398 2.101259 6 6 3.539446 -0.641143 -0.209322 7 6 3.896999 -0.776083 1.125389 8 8 -0.281385 0.726815 -1.357658 9 14 -1.155763 -0.647945 -1.365595 10 1 -0.881953 1.388883 0.624622 11 6 0.692266 3.001379 -1.460329 12 6 0.423798 3.255968 1.141384 13 6 -0.111593 -2.060903 -0.732920 14 6 0.539831 -2.911231 -1.626566 15 6 0.186919 -2.180363 0.627933 16 6 1.466374 -3.846378 -1.182108 17 6 1.113008 -3.107866 1.078806 18 6 1.756391 -3.940782 0.170789 19 1 0.328736 -2.838116 -2.688422 20 1 -0.300645 -1.528124 1.346850 21 1 1.963389 -4.497634 -1.890478 22 1 1.341215 -3.177833 2.135085 23 1 2.483555 -4.663279 0.520181 24 1 -0.575674 3.711071 1.154491 25 1 0.633115 2.946977 2.164659 26 6 1.026890 4.384136 -0.912288 27 6 1.420352 4.237201 0.563341 28 1 4.741007 -1.394801 1.402878 29 1 1.509938 1.157481 2.524476 30 1 2.153193 0.207911 -1.602350 31 1 1.812905 4.865479 -1.494930 32 1 0.142334 5.022754 -0.975099 33 1 2.433842 3.829810 0.642187 34 1 1.546949 2.531908 -1.954809 35 1 -0.116926 3.000544 -2.186251 36 1 3.421362 -0.232320 3.146058 37 1 4.100058 -1.158324 -0.977489 38 6 -2.707887 -0.469206 -0.318608 39 6 -3.275863 -1.573689 0.320539 40 6 -3.358279 0.762306 -0.188848 41 6 -4.444105 -1.455555 1.063560 42 1 -2.795806 -2.543672 0.243879 43 6 -4.520954 0.890311 0.557298 44 1 -2.947043 1.640306 -0.676968 45 6 -5.066034 -0.221756 1.186318 46 1 -4.865541 -2.326193 1.550386 47 1 -5.003815 1.855397 0.647997 48 1 -5.973177 -0.125341 1.769653 49 1 -1.520439 -0.948639 -2.768855 50 1 1.418101 5.204984 1.068137 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.36989 NET REACTION COORDINATE UP TO THIS POINT = 8.26957 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. Point Number 24 in REVERSE 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 May 4 08:24:08 2016, MaxMem= 1073741824 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 0.256937 1.827346 -0.078840 2 6 0 1.702092 0.815093 0.409566 3 6 0 2.070607 0.667984 1.744648 4 6 0 2.441718 0.144175 -0.564055 5 6 0 3.153460 -0.125763 2.099237 6 6 0 3.532618 -0.636612 -0.212823 7 6 0 3.891398 -0.774289 1.121259 8 8 0 -0.280932 0.725853 -1.352566 9 14 0 -1.151900 -0.650033 -1.365803 10 1 0 -0.896844 1.414533 0.618809 11 6 0 0.672423 3.009592 -1.457574 12 6 0 0.440784 3.261100 1.146963 13 6 0 -0.109552 -2.064767 -0.732692 14 6 0 0.541680 -2.916340 -1.625361 15 6 0 0.187914 -2.184264 0.628427 16 6 0 1.467552 -3.851751 -1.179885 17 6 0 1.113340 -3.111913 1.080356 18 6 0 1.757131 -3.945401 0.173156 19 1 0 0.331289 -2.843683 -2.687391 20 1 0 -0.299785 -1.531657 1.346903 21 1 0 1.964582 -4.503622 -1.887684 22 1 0 1.340819 -3.181417 2.136828 23 1 0 2.484016 -4.667827 0.523273 24 1 0 -0.553802 3.726307 1.168540 25 1 0 0.657483 2.952881 2.168777 26 6 0 1.029420 4.387668 -0.911163 27 6 0 1.441399 4.232432 0.558394 28 1 0 4.736209 -1.392867 1.396612 29 1 0 1.504327 1.154032 2.526884 30 1 0 2.144488 0.214286 -1.602663 31 1 0 1.812461 4.861334 -1.504027 32 1 0 0.151173 5.036121 -0.960116 33 1 0 2.450959 3.812516 0.622256 34 1 0 1.511416 2.534068 -1.972356 35 1 0 -0.152805 3.017467 -2.166913 36 1 0 3.416451 -0.236269 3.143612 37 1 0 4.093133 -1.151445 -0.982634 38 6 0 -2.706095 -0.472689 -0.321600 39 6 0 -3.272526 -1.575369 0.321910 40 6 0 -3.358305 0.758445 -0.196712 41 6 0 -4.440721 -1.455831 1.064774 42 1 0 -2.791241 -2.545016 0.248798 43 6 0 -4.520718 0.887996 0.549569 44 1 0 -2.948742 1.634918 -0.688953 45 6 0 -5.064019 -0.222284 1.183232 46 1 0 -4.861036 -2.325128 1.554965 47 1 0 -5.004791 1.852815 0.636694 48 1 0 -5.970959 -0.124755 1.766703 49 1 0 -1.513484 -0.950176 -2.770160 50 1 0 1.457657 5.198707 1.065888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.830756 0.000000 3 C 2.821104 1.392799 0.000000 4 C 2.800315 1.394674 2.396291 0.000000 5 C 4.116856 2.417989 1.388646 2.769941 0.000000 6 C 4.101113 2.417777 2.769682 1.386743 2.397989 7 C 4.627964 2.797447 2.405004 2.405293 1.386211 8 O 1.767757 2.654328 3.889193 2.893600 4.943202 9 Si 3.127060 3.666579 4.668686 3.766651 5.551351 10 H 1.410086 2.675365 3.260463 3.762841 4.579208 11 C 1.863127 3.059780 4.206219 3.484163 5.351346 12 C 1.895269 2.849141 3.120546 4.080018 4.442554 13 C 3.963632 3.588928 4.284652 3.378882 4.735696 14 C 4.997536 4.405800 5.151889 3.755431 5.336792 15 C 4.074065 3.367013 3.595247 3.453010 3.898099 16 C 5.910163 4.935666 5.417063 4.158806 5.241938 17 C 5.145235 4.027154 3.955410 3.882111 3.757300 18 C 5.969815 4.766679 4.883767 4.211505 4.499907 19 H 5.350568 4.985668 5.916080 4.229629 6.185754 20 H 3.691284 3.223871 3.258125 3.738450 3.803609 21 H 6.802141 5.799568 6.320648 4.856096 6.039422 22 H 5.583161 4.368757 3.937547 4.423382 3.553041 23 H 6.892728 5.539562 5.489403 4.933502 4.854087 24 H 2.412324 3.760354 4.070966 4.980631 5.426641 25 H 2.545398 2.959082 2.719846 4.305891 3.963936 26 C 2.800847 3.867830 4.687585 4.485789 5.826244 27 C 2.755623 3.430498 3.808989 4.355959 4.929424 28 H 5.710569 3.880105 3.387280 3.386946 2.145770 29 H 2.966333 2.153376 1.081115 3.384142 2.130821 30 H 2.913219 2.146101 3.378726 1.082574 3.851977 31 H 3.695389 4.477286 5.310811 4.850886 6.297057 32 H 3.329275 4.700900 5.484579 5.416142 6.709577 33 H 3.040751 3.096867 3.360434 3.855405 4.264391 34 H 2.378777 2.943601 4.196557 2.925810 5.133117 35 H 2.438099 3.863850 5.075819 4.190048 6.245904 36 H 4.962381 3.394024 2.141511 3.852485 1.082633 37 H 4.940287 3.394492 3.852142 2.140330 3.381263 38 C 3.758811 4.650280 5.327984 5.190307 6.349426 39 C 4.918961 5.519856 5.967067 6.032773 6.823016 40 C 3.771793 5.096900 5.766295 5.844016 6.961055 41 C 5.844236 6.581833 6.882602 7.251280 7.778867 42 H 5.340065 5.613040 6.016520 5.939389 6.679550 43 C 4.909507 6.224811 6.702401 7.090059 7.894440 44 H 3.268890 4.848619 5.661381 5.594190 6.936200 45 C 5.840067 6.888756 7.211842 7.715140 8.268939 46 H 6.790141 7.365295 7.552641 7.994868 8.328601 47 H 5.310219 6.790488 7.258971 7.733805 8.521201 48 H 6.782582 7.848620 8.080576 8.733721 9.130477 49 H 4.253495 4.854560 5.987290 4.659197 6.794928 50 H 3.757420 4.439209 4.622107 5.401239 5.682741 6 7 8 9 10 6 C 0.000000 7 C 1.388328 0.000000 8 O 4.206957 5.077261 0.000000 9 Si 4.824340 5.624569 1.628442 0.000000 10 H 4.951661 5.288730 2.177142 2.875095 0.000000 11 C 4.798429 5.597315 2.476969 4.090163 3.052570 12 C 5.157579 5.309592 3.632630 4.914021 2.340514 13 C 3.946555 4.594570 2.863770 1.867831 3.814698 14 C 4.017229 4.832485 3.743886 2.841080 5.085481 15 C 3.780209 3.993333 3.551469 2.850600 3.758741 16 C 3.941678 4.543244 4.903211 4.140905 6.046438 17 C 3.694907 3.630946 4.753057 4.144377 4.974192 18 C 3.774841 3.938267 5.319976 4.657286 5.997590 19 H 4.609030 5.609152 3.859814 2.959484 5.529166 20 H 4.233339 4.265037 3.519067 2.976934 3.092998 21 H 4.496405 5.164715 5.716301 4.983470 7.035256 22 H 4.098887 3.651177 5.483858 4.988985 5.332379 23 H 4.229905 4.183055 6.344722 5.738569 6.959487 24 H 6.135312 6.325931 3.928505 5.092442 2.400871 25 H 5.179082 5.044532 4.270847 5.361727 2.680457 26 C 5.656596 6.242393 3.914173 5.508474 3.858865 27 C 5.354957 5.602372 4.349056 5.853734 3.662183 28 H 2.147286 1.082665 6.100710 6.546188 6.341748 29 H 3.850502 3.375250 4.291925 5.046109 3.078025 30 H 2.140698 3.383597 2.491368 3.416040 3.952877 31 H 5.903690 6.555483 4.637611 6.259529 4.871058 32 H 6.646241 7.216805 4.349614 5.847643 4.087450 33 H 4.654255 4.833493 4.570628 6.070199 4.118024 34 H 4.151437 5.116640 2.620362 4.195195 3.710420 35 H 5.545548 6.445546 2.435379 3.884652 3.298975 36 H 3.382223 2.145916 5.900164 6.432407 5.263487 37 H 1.082515 2.146931 4.774258 5.282860 5.835130 38 C 6.241815 6.760158 2.894963 1.880780 2.778375 39 C 6.890369 7.252758 4.129059 2.863857 3.830343 40 C 7.030737 7.526255 3.287443 2.866845 2.674755 41 C 8.116496 8.360137 5.282719 4.168135 4.582241 42 H 6.621654 6.968094 4.423190 2.980828 4.404961 43 C 8.231761 8.593819 4.649752 4.169306 3.662580 44 H 6.884371 7.474534 2.895512 2.984588 2.443173 45 C 8.719106 8.972628 5.496103 4.688840 4.512548 46 H 8.742402 8.899343 6.224113 5.009443 5.529582 47 H 8.933436 9.288631 5.248051 5.011887 4.131300 48 H 9.721034 9.904776 6.544446 5.771641 5.425284 49 H 5.665813 6.662344 2.517505 1.480894 4.178182 50 H 6.323884 6.450027 5.373828 6.850596 4.479233 11 12 13 14 15 11 C 0.000000 12 C 2.626886 0.000000 13 C 5.185177 5.674579 0.000000 14 C 5.929748 6.771760 1.395040 0.000000 15 C 5.618033 5.475840 1.398360 2.395965 0.000000 16 C 6.912841 7.553882 2.424984 1.389489 2.772720 17 C 6.641410 6.408750 2.424690 2.772354 1.386069 18 C 7.225497 7.390179 2.800331 2.402280 2.402357 19 H 5.990797 7.209899 2.149860 1.085104 3.383790 20 H 5.425239 4.853755 2.155252 3.385227 1.086257 21 H 7.635644 8.474784 3.403535 2.147773 3.855747 22 H 7.189928 6.579963 3.403620 3.855250 2.144476 23 H 8.133166 8.211680 3.883293 3.384820 3.383967 24 H 2.985596 1.098218 6.111349 7.289082 5.981364 25 H 3.626826 1.089064 5.846680 6.989753 5.383627 26 C 1.524830 2.418994 6.554620 7.355033 6.802115 27 C 2.480079 1.513648 6.612645 7.528826 6.538358 28 H 6.636443 6.338171 5.335428 5.389560 4.680107 29 H 4.473374 2.734052 4.856966 5.893705 4.059718 30 H 3.162556 4.443662 3.321390 3.517148 3.815624 31 H 2.175039 3.386738 7.229106 7.881739 7.538366 32 H 2.150811 2.770263 7.109312 7.989786 7.393158 33 H 2.851942 2.149460 6.552447 7.346743 6.409585 34 H 1.093175 3.377127 5.031262 5.546868 5.547828 35 H 1.088221 3.375423 5.280905 5.998804 5.915067 36 H 6.263882 5.007274 5.549941 6.179822 4.532582 37 H 5.407499 6.111088 4.308038 4.017557 4.348904 38 C 4.983082 5.099090 3.073393 4.268404 3.493899 39 C 6.304844 6.153115 3.369881 4.487565 3.526946 40 C 4.785834 4.743609 4.337303 5.545716 4.681459 41 C 7.241994 6.788614 4.728711 5.847584 4.705876 42 H 6.764788 6.705496 2.895759 3.841708 3.024835 43 C 5.958062 5.532179 5.460896 6.695608 5.622830 44 H 3.948841 4.183771 4.663752 5.811528 5.114709 45 C 7.094057 6.514456 5.622477 6.824222 5.633824 46 H 8.255532 7.712439 5.279940 6.297091 5.135193 47 H 6.160751 5.647825 6.417635 7.656702 6.577405 48 H 8.022133 7.277262 6.660834 7.855795 6.593100 49 H 4.709653 6.074361 2.713782 3.065953 3.996013 50 H 3.431717 2.189731 7.645201 8.598594 7.504124 16 17 18 19 20 16 C 0.000000 17 C 2.404477 0.000000 18 C 1.386847 1.390029 0.000000 19 H 2.140063 3.857391 3.380759 0.000000 20 H 3.858882 2.136628 3.381530 4.288962 0.000000 21 H 1.083030 3.386846 2.145159 2.462230 4.941911 22 H 3.386147 1.082918 2.147788 4.940273 2.457086 23 H 2.144744 2.147083 1.082979 4.274353 4.273580 24 H 8.187058 7.039062 8.073804 7.669182 5.267117 25 H 7.627107 6.178527 7.264849 7.568945 4.658639 26 C 8.255435 7.759956 8.434771 7.478958 6.473334 27 C 8.268997 7.370175 8.192988 7.863770 6.072741 28 H 4.834104 4.022476 4.109402 6.179585 5.038151 29 H 6.228913 4.521461 5.622115 6.674310 3.443850 30 H 4.143627 4.396073 4.539447 3.716921 4.209837 31 H 8.725931 8.410736 8.965188 7.934829 7.311615 32 H 8.987515 8.454570 9.194082 8.068905 6.975773 33 H 7.934468 7.067305 7.801819 7.729926 6.054080 34 H 6.434953 6.430756 6.829870 5.551953 5.552301 35 H 7.126425 7.051041 7.589816 5.904094 5.750046 36 H 5.963434 4.222639 5.033351 7.093478 4.326269 37 H 3.771503 4.120501 3.820857 4.463332 4.986886 38 C 5.438202 4.849647 5.676698 4.521535 3.113783 39 C 5.468605 4.708718 5.562070 4.863332 3.144791 40 C 6.746067 6.050304 6.959213 5.726422 4.120905 41 C 6.759187 5.795726 6.738420 6.227114 4.151228 42 H 4.678248 4.032197 4.759673 4.296580 2.905183 43 C 7.830427 6.929908 7.931885 6.924256 4.930186 44 H 7.060325 6.493332 7.350403 5.900019 4.603137 45 C 7.837013 6.820580 7.836450 7.138824 4.943599 46 H 7.061233 6.044622 6.952324 6.725082 4.634426 47 H 8.816647 7.891571 8.919516 7.847317 5.839189 48 H 8.826342 7.718904 8.766989 8.182289 5.858142 49 H 4.453615 5.138072 5.322726 2.644884 4.331442 50 H 9.324933 8.317762 9.192463 8.946276 6.961707 21 22 23 24 25 21 H 0.000000 22 H 4.281822 0.000000 23 H 2.471737 2.473839 0.000000 24 H 9.133153 7.227988 8.950207 0.000000 25 H 8.588529 6.172324 8.007441 1.750963 0.000000 26 C 8.993507 8.165676 9.283074 2.696136 3.418037 27 C 9.087115 7.580681 8.961189 2.146920 2.201161 28 H 5.305215 3.908388 4.069454 7.364928 6.009806 29 H 7.190918 4.356030 6.234445 3.563368 2.020209 30 H 4.729933 5.114731 5.335721 5.224425 4.892325 31 H 9.374046 8.841047 9.765544 3.745678 4.297169 32 H 9.754770 8.861955 10.090055 2.596878 3.792916 33 H 8.700260 7.241646 8.480985 3.055232 2.519376 34 H 7.052774 7.041396 7.683841 3.943575 4.248952 35 H 7.818445 7.692805 8.558836 3.433438 4.411229 36 H 6.755159 3.741091 5.232048 5.946917 4.328150 37 H 4.072706 4.628937 4.149934 7.072059 6.211327 38 C 6.365239 5.455143 6.726831 4.948177 5.408343 39 C 6.394081 5.211167 6.537708 6.017974 6.273830 40 C 7.673452 6.561225 8.005968 4.305503 5.151470 41 C 7.683355 6.128062 7.652590 6.478692 6.829879 42 H 5.569430 4.587328 5.692979 6.721723 6.768079 43 C 8.778888 7.310070 8.940591 4.916864 5.805113 44 H 7.953577 7.041480 8.408861 3.682380 4.786283 45 C 8.784169 7.119534 8.784717 5.994468 6.617292 46 H 7.949008 6.287670 7.778331 7.437840 7.660823 47 H 9.764678 8.237758 9.930452 4.858409 5.968146 48 H 9.772504 7.933617 9.678442 6.673385 7.319136 49 H 5.050019 6.099509 6.375550 6.189009 6.658832 50 H 10.154593 8.449085 9.934603 2.494888 2.626856 26 27 28 29 30 26 C 0.000000 27 C 1.534087 0.000000 28 H 7.244356 6.572851 0.000000 29 H 4.743638 3.654512 4.267232 0.000000 30 H 4.374776 4.616275 4.277337 4.283233 0.000000 31 H 1.090413 2.187873 7.488460 5.485187 4.659938 32 H 1.092797 2.148598 8.240668 5.390808 5.257021 33 H 2.168628 1.095271 5.737422 3.404593 4.241633 34 H 2.189586 3.048613 6.096725 4.706136 2.432867 35 H 2.202729 3.383035 7.486802 5.315092 3.667936 36 H 6.596962 5.527519 2.476185 2.443257 4.934371 37 H 6.330341 6.196176 2.476418 4.932936 2.459039 38 C 6.158306 6.333583 7.693301 5.337392 5.063716 39 C 7.455537 7.483820 8.082581 5.927046 6.020871 40 C 5.738801 5.972933 8.525724 5.587456 5.705571 41 C 8.244589 8.198298 9.183143 6.655280 7.298595 42 H 8.000317 7.996555 7.701132 6.109382 5.950049 43 C 6.722014 6.836093 9.571338 6.346788 7.036402 44 H 4.842807 5.251313 8.519127 5.513863 5.366009 45 C 7.922635 7.909196 9.872196 6.844182 7.740438 46 H 9.265037 9.149614 9.643718 7.318951 8.092998 47 H 6.725552 6.871832 10.295582 6.813937 7.668878 48 H 8.748613 8.682635 10.788351 7.621882 8.793637 49 H 6.197968 6.831546 7.524402 6.449306 4.012453 50 H 2.179427 1.091559 7.369337 4.300707 5.695380 31 32 33 34 35 31 H 0.000000 32 H 1.756779 0.000000 33 H 2.455357 3.047971 0.000000 34 H 2.392932 3.022443 3.041247 0.000000 35 H 2.775164 2.371440 3.897583 1.743891 0.000000 36 H 7.082294 7.436445 4.866423 6.121851 7.178305 37 H 6.451885 7.336589 5.469307 4.607366 6.067151 38 C 7.089943 6.238483 6.771193 5.436266 4.701666 39 C 8.403707 7.554939 7.866244 6.710979 6.084492 40 C 6.729012 5.585493 6.614046 5.479045 4.388633 41 C 9.252437 8.205553 8.685997 7.782762 6.988591 42 H 8.894970 8.221491 8.248536 7.017370 6.613488 43 C 7.753311 6.427491 7.560580 6.742129 5.567098 44 H 5.808886 4.609900 5.968079 4.727431 3.451532 45 C 8.963845 7.709927 8.548052 7.796894 6.770486 46 H 10.273181 9.253965 9.591970 8.755681 8.035119 47 H 7.752987 6.266355 7.709010 7.052107 5.723495 48 H 9.805121 8.458763 9.366993 8.777007 7.694011 49 H 6.814591 6.471714 7.064597 4.682571 4.237634 50 H 2.616137 2.416201 1.762096 4.041549 4.219289 36 37 38 39 40 36 H 0.000000 37 H 4.280346 0.000000 38 C 7.039117 6.864924 0.000000 39 C 7.382249 7.492294 1.396729 0.000000 40 C 7.618697 7.732352 1.398808 2.392282 0.000000 41 C 8.218518 8.781297 2.428482 1.389538 2.768752 42 H 7.228119 7.131134 2.151080 1.084986 3.381257 43 C 8.425656 8.983618 2.429662 2.770917 1.387416 44 H 7.661956 7.578790 2.153098 3.381216 1.085471 45 C 8.704117 9.455567 2.808385 2.404613 2.403234 46 H 8.683543 9.380516 3.405407 2.146143 3.851623 47 H 9.031402 9.716997 3.407389 3.853866 2.145491 48 H 9.488508 10.483267 3.891196 3.387219 3.385410 49 H 7.732181 5.888116 2.765096 3.611923 3.597968 50 H 6.139444 7.174023 7.171241 8.295556 6.671100 41 42 43 44 45 41 C 0.000000 42 H 2.138440 0.000000 43 C 2.401117 3.855792 0.000000 44 H 3.854125 4.286727 2.136103 0.000000 45 C 1.387145 3.381386 1.389038 3.380632 0.000000 46 H 1.082881 2.457331 3.383904 4.937004 2.145074 47 H 3.383573 4.938744 1.082956 2.456045 2.146682 48 H 2.146182 4.274612 2.147156 4.273230 1.082816 49 H 4.850888 3.645584 4.841790 3.615812 5.363341 50 H 8.892341 8.870514 7.388489 5.932656 8.481342 46 47 48 49 50 46 H 0.000000 47 H 4.280082 0.000000 48 H 2.473541 2.474103 0.000000 49 H 5.639442 5.626067 6.413542 0.000000 50 H 9.837336 7.289886 9.165955 7.832733 0.000000 Symmetry turned off by external request. Stoichiometry C22H25OPSi Framework group C1[X(C22H25OPSi)] Deg. of freedom 144 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2255241 0.1984799 0.1287596 Leave Link 202 at Wed May 4 08:24:09 2016, MaxMem= 1073741824 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. 937 basis functions, 1511 primitive gaussians, 1062 cartesian basis functions 97 alpha electrons 97 beta electrons nuclear repulsion energy 2552.4716184606 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= 50 NActive= 50 NUniq= 50 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= -0.0044220149 Hartrees. Nuclear repulsion after empirical dispersion term = 2552.4671964457 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= 50. 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 : 1,4-Dioxane, Eps= 2.079130 Eps(inf)= 1.922800 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 50 GePol: Total number of spheres = 50 GePol: Number of exposed spheres = 49 ( 98.00%) GePol: Number of points = 3762 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.82D-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) = 5.10% GePol: Cavity surface area = 409.033 Ang**2 GePol: Cavity volume = 526.209 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0093021386 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2552.4578943071 Hartrees. Leave Link 301 at Wed May 4 08:24:09 2016, MaxMem= 1073741824 cpu: 0.6 (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= 72010 NPrTT= 221433 LenC2= 62576 LenP2D= 133612. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 937 RedAO= T EigKep= 5.83D-06 NBF= 937 NBsUse= 937 1.00D-06 EigRej= -1.00D+00 NBFU= 937 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= 1041 1041 1041 1041 1042 MxSgAt= 50 MxSgA2= 50. Leave Link 302 at Wed May 4 08:24:14 2016, MaxMem= 1073741824 cpu: 18.9 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed May 4 08:24:15 2016, MaxMem= 1073741824 cpu: 1.4 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "red1_m1IRC2r_H25C22OSiP_m062xdef2tzvp_373diosmd.chk" B after Tr= 0.000085 0.000093 -0.000129 Rot= 1.000000 0.000011 -0.000040 0.000024 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= -1558.86946898421 Leave Link 401 at Wed May 4 08:24:40 2016, MaxMem= 1073741824 cpu: 99.8 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 3402318 IEndB= 3402318 NGot= 1073741824 MDV= 1071472637 LenX= 1071472637 LenY= 1070343731 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= 42457932. Iteration 1 A*A^-1 deviation from unit magnitude is 1.03D-14 for 1862. Iteration 1 A*A^-1 deviation from orthogonality is 7.29D-15 for 3046 828. Iteration 1 A^-1*A deviation from unit magnitude is 1.43D-14 for 2113. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-13 for 1384 1380. E= -1559.45129688250 DIIS: error= 4.87D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1559.45129688250 IErMin= 1 ErrMin= 4.87D-04 ErrMax= 4.87D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.00D-04 BMatP= 3.00D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.87D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.691 Goal= None Shift= 0.000 RMSDP=3.61D-05 MaxDP=1.57D-03 OVMax= 5.58D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 3.61D-05 CP: 1.00D+00 E= -1559.45171759014 Delta-E= -0.000420707633 Rises=F Damp=F DIIS: error= 6.93D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1559.45171759014 IErMin= 2 ErrMin= 6.93D-05 ErrMax= 6.93D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.28D-06 BMatP= 3.00D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.116D+00 0.112D+01 Coeff: -0.116D+00 0.112D+01 Gap= 0.287 Goal= None Shift= 0.000 RMSDP=7.79D-06 MaxDP=3.88D-04 DE=-4.21D-04 OVMax= 1.87D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 6.73D-06 CP: 1.00D+00 1.11D+00 E= -1559.45173771577 Delta-E= -0.000020125635 Rises=F Damp=F DIIS: error= 2.58D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1559.45173771577 IErMin= 3 ErrMin= 2.58D-05 ErrMax= 2.58D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-06 BMatP= 8.28D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.409D-01 0.266D+00 0.775D+00 Coeff: -0.409D-01 0.266D+00 0.775D+00 Gap= 0.287 Goal= None Shift= 0.000 RMSDP=2.90D-06 MaxDP=1.21D-04 DE=-2.01D-05 OVMax= 4.10D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 2.79D-06 CP: 1.00D+00 1.13D+00 9.58D-01 E= -1559.45173872307 Delta-E= -0.000001007297 Rises=F Damp=F DIIS: error= 2.60D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1559.45173872307 IErMin= 3 ErrMin= 2.58D-05 ErrMax= 2.60D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.63D-07 BMatP= 1.25D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.277D-02-0.439D-01 0.424D+00 0.623D+00 Coeff: -0.277D-02-0.439D-01 0.424D+00 0.623D+00 Gap= 0.287 Goal= None Shift= 0.000 RMSDP=1.40D-06 MaxDP=7.23D-05 DE=-1.01D-06 OVMax= 2.56D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 1.03D-06 CP: 1.00D+00 1.13D+00 1.08D+00 8.41D-01 E= -1559.45173942742 Delta-E= -0.000000704356 Rises=F Damp=F DIIS: error= 7.74D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1559.45173942742 IErMin= 5 ErrMin= 7.74D-06 ErrMax= 7.74D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.58D-08 BMatP= 6.63D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.253D-02-0.454D-01 0.111D+00 0.281D+00 0.651D+00 Coeff: 0.253D-02-0.454D-01 0.111D+00 0.281D+00 0.651D+00 Gap= 0.287 Goal= None Shift= 0.000 RMSDP=4.52D-07 MaxDP=2.74D-05 DE=-7.04D-07 OVMax= 7.53D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 2.94D-07 CP: 1.00D+00 1.13D+00 1.11D+00 9.29D-01 8.98D-01 E= -1559.45173948226 Delta-E= -0.000000054833 Rises=F Damp=F DIIS: error= 1.68D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1559.45173948226 IErMin= 6 ErrMin= 1.68D-06 ErrMax= 1.68D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.17D-09 BMatP= 4.58D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.139D-02-0.144D-01-0.214D-02 0.476D-01 0.263D+00 0.705D+00 Coeff: 0.139D-02-0.144D-01-0.214D-02 0.476D-01 0.263D+00 0.705D+00 Gap= 0.287 Goal= None Shift= 0.000 RMSDP=1.78D-07 MaxDP=1.10D-05 DE=-5.48D-08 OVMax= 3.52D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.01D-07 CP: 1.00D+00 1.13D+00 1.13D+00 9.52D-01 9.88D-01 CP: 1.07D+00 E= -1559.45173948798 Delta-E= -0.000000005725 Rises=F Damp=F DIIS: error= 4.22D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1559.45173948798 IErMin= 7 ErrMin= 4.22D-07 ErrMax= 4.22D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.42D-10 BMatP= 4.17D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.112D-03 0.186D-02-0.172D-01-0.247D-01-0.865D-02 0.233D+00 Coeff-Com: 0.815D+00 Coeff: 0.112D-03 0.186D-02-0.172D-01-0.247D-01-0.865D-02 0.233D+00 Coeff: 0.815D+00 Gap= 0.287 Goal= None Shift= 0.000 RMSDP=9.00D-08 MaxDP=6.82D-06 DE=-5.73D-09 OVMax= 1.88D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 3.96D-08 CP: 1.00D+00 1.13D+00 1.13D+00 9.70D-01 1.03D+00 CP: 1.19D+00 1.05D+00 E= -1559.45173948868 Delta-E= -0.000000000698 Rises=F Damp=F DIIS: error= 2.57D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1559.45173948868 IErMin= 8 ErrMin= 2.57D-07 ErrMax= 2.57D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.89D-11 BMatP= 4.42D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.108D-03 0.264D-02-0.822D-02-0.174D-01-0.346D-01 0.313D-01 Coeff-Com: 0.396D+00 0.631D+00 Coeff: -0.108D-03 0.264D-02-0.822D-02-0.174D-01-0.346D-01 0.313D-01 Coeff: 0.396D+00 0.631D+00 Gap= 0.287 Goal= None Shift= 0.000 RMSDP=2.52D-08 MaxDP=1.81D-06 DE=-6.98D-10 OVMax= 4.89D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.26D-08 CP: 1.00D+00 1.13D+00 1.13D+00 9.73D-01 1.04D+00 CP: 1.23D+00 1.16D+00 9.81D-01 E= -1559.45173948885 Delta-E= -0.000000000170 Rises=F Damp=F DIIS: error= 5.25D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1559.45173948885 IErMin= 9 ErrMin= 5.25D-08 ErrMax= 5.25D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.65D-12 BMatP= 9.89D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.587D-04 0.943D-03-0.151D-02-0.470D-02-0.149D-01-0.152D-01 Coeff-Com: 0.814D-01 0.273D+00 0.681D+00 Coeff: -0.587D-04 0.943D-03-0.151D-02-0.470D-02-0.149D-01-0.152D-01 Coeff: 0.814D-01 0.273D+00 0.681D+00 Gap= 0.287 Goal= None Shift= 0.000 RMSDP=7.87D-09 MaxDP=5.17D-07 DE=-1.70D-10 OVMax= 1.38D-06 Error on total polarization charges = 0.01177 SCF Done: E(RM062X) = -1559.45173949 A.U. after 9 cycles NFock= 9 Conv=0.79D-08 -V/T= 2.0037 KE= 1.553650144741D+03 PE=-8.763373922817D+03 EE= 3.097814144280D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.84 (included in total energy above) Leave Link 502 at Wed May 4 09:45:24 2016, MaxMem= 1073741824 cpu: 19356.0 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Wed May 4 09:45:24 2016, MaxMem= 1073741824 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: 1 937 NBasis= 937 NAE= 97 NBE= 97 NFC= 0 NFV= 0 NROrb= 937 NOA= 97 NOB= 97 NVA= 840 NVB= 840 **** Warning!!: The largest alpha MO coefficient is 0.37782370D+02 Leave Link 801 at Wed May 4 09:45:24 2016, MaxMem= 1073741824 cpu: 0.1 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Wed May 4 09:45:25 2016, MaxMem= 1073741824 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 May 4 09:45:25 2016, MaxMem= 1073741824 cpu: 1.3 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Wed May 4 09:45:25 2016, MaxMem= 1073741824 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Wed May 4 09:45:25 2016, MaxMem= 1073741824 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= 72010 NPrTT= 221433 LenC2= 62576 LenP2D= 133612. 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 = 271 Leave Link 701 at Wed May 4 09:46:23 2016, MaxMem= 1073741824 cpu: 232.1 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed May 4 09:46:23 2016, MaxMem= 1073741824 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 Wed May 4 10:06:55 2016, MaxMem= 1073741824 cpu: 4921.0 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 5.80180343D-01 2.24037487D-01 6.40138744D-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 -0.000625618 0.001179172 0.000632836 2 6 -0.000397038 0.000112612 0.000084961 3 6 -0.000354234 -0.000076627 0.000036093 4 6 -0.000430949 0.000258458 -0.000050787 5 6 -0.000325344 -0.000107390 -0.000120477 6 6 -0.000383404 0.000263801 -0.000199586 7 6 -0.000328027 0.000088034 -0.000237084 8 8 -0.000039751 -0.000024947 0.000428317 9 14 0.000507107 -0.000265111 0.000000807 10 1 0.000014305 0.000123673 -0.000053999 11 6 -0.001086922 0.000383027 -0.000287863 12 6 0.000933704 0.000339689 0.000302108 13 6 0.000136099 -0.000202600 0.000018439 14 6 0.000113865 -0.000276818 0.000070371 15 6 0.000070219 -0.000216200 0.000034191 16 6 0.000060819 -0.000308766 0.000125494 17 6 0.000017790 -0.000240967 0.000089459 18 6 0.000029900 -0.000278484 0.000134980 19 1 0.000012890 -0.000024463 0.000005405 20 1 0.000002472 -0.000004286 -0.000002987 21 1 0.000003899 -0.000028402 0.000013094 22 1 -0.000002468 -0.000018596 0.000008209 23 1 0.000000058 -0.000023935 0.000014317 24 1 0.000212890 0.000052738 0.000057842 25 1 0.000111505 0.000017942 -0.000017118 26 6 0.000100832 0.000249386 0.000005402 27 6 0.001294663 -0.000257945 -0.000317852 28 1 -0.000025752 0.000008795 -0.000029989 29 1 -0.000029953 -0.000020196 0.000007797 30 1 -0.000033639 0.000032771 0.000004146 31 1 -0.000100695 -0.000048503 -0.000004857 32 1 0.000203520 -0.000028419 0.000075348 33 1 -0.000153797 -0.000002598 -0.000105537 34 1 -0.000568306 0.000237902 0.000182922 35 1 0.000252891 0.000107125 0.000473269 36 1 -0.000025623 -0.000022607 -0.000015990 37 1 -0.000034508 0.000035829 -0.000020619 38 6 0.000089332 -0.000211138 -0.000168549 39 6 0.000199985 -0.000096279 0.000084682 40 6 -0.000000525 -0.000241085 -0.000466461 41 6 0.000188991 -0.000011345 0.000083308 42 1 0.000019269 0.000002902 0.000024656 43 6 -0.000003542 -0.000150783 -0.000456631 44 1 -0.000009317 -0.000038489 -0.000053849 45 6 0.000119181 -0.000034863 -0.000188939 46 1 0.000024572 0.000014667 0.000019794 47 1 -0.000003814 -0.000022452 -0.000055821 48 1 0.000010438 0.000002808 -0.000015364 49 1 0.000037179 -0.000004322 -0.000003035 50 1 0.000194851 -0.000222716 -0.000144853 ------------------------------------------------------------------- Cartesian Forces: Max 0.001294663 RMS 0.000264239 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Wed May 4 10:06:55 2016, MaxMem= 1073741824 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 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 0.256937 1.827346 -0.078840 2 6 1.702092 0.815093 0.409566 3 6 2.070607 0.667984 1.744648 4 6 2.441718 0.144175 -0.564055 5 6 3.153460 -0.125763 2.099237 6 6 3.532618 -0.636612 -0.212823 7 6 3.891398 -0.774289 1.121259 8 8 -0.280932 0.725853 -1.352566 9 14 -1.151900 -0.650033 -1.365803 10 1 -0.896844 1.414533 0.618809 11 6 0.672423 3.009592 -1.457574 12 6 0.440784 3.261100 1.146963 13 6 -0.109552 -2.064767 -0.732692 14 6 0.541680 -2.916340 -1.625361 15 6 0.187914 -2.184264 0.628427 16 6 1.467552 -3.851751 -1.179885 17 6 1.113340 -3.111913 1.080356 18 6 1.757131 -3.945401 0.173156 19 1 0.331289 -2.843683 -2.687391 20 1 -0.299785 -1.531657 1.346903 21 1 1.964582 -4.503622 -1.887684 22 1 1.340819 -3.181417 2.136828 23 1 2.484016 -4.667827 0.523273 24 1 -0.553802 3.726307 1.168540 25 1 0.657483 2.952881 2.168777 26 6 1.029420 4.387668 -0.911163 27 6 1.441399 4.232432 0.558394 28 1 4.736209 -1.392867 1.396612 29 1 1.504327 1.154032 2.526884 30 1 2.144488 0.214286 -1.602663 31 1 1.812461 4.861334 -1.504027 32 1 0.151173 5.036121 -0.960116 33 1 2.450959 3.812516 0.622256 34 1 1.511416 2.534068 -1.972356 35 1 -0.152805 3.017467 -2.166913 36 1 3.416451 -0.236269 3.143612 37 1 4.093133 -1.151445 -0.982634 38 6 -2.706095 -0.472689 -0.321600 39 6 -3.272526 -1.575369 0.321910 40 6 -3.358305 0.758445 -0.196712 41 6 -4.440721 -1.455831 1.064774 42 1 -2.791241 -2.545016 0.248798 43 6 -4.520718 0.887996 0.549569 44 1 -2.948742 1.634918 -0.688953 45 6 -5.064019 -0.222284 1.183232 46 1 -4.861036 -2.325128 1.554965 47 1 -5.004791 1.852815 0.636694 48 1 -5.970959 -0.124755 1.766703 49 1 -1.513484 -0.950176 -2.770160 50 1 1.457657 5.198707 1.065888 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.37098 NET REACTION COORDINATE UP TO THIS POINT = 8.64055 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. Point Number 25 in REVERSE 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 May 4 10:06:55 2016, MaxMem= 1073741824 cpu: 1.1 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.252943 1.835450 -0.074454 2 6 0 1.695232 0.817254 0.410808 3 6 0 2.064261 0.666268 1.745358 4 6 0 2.434493 0.149084 -0.565000 5 6 0 3.147468 -0.128146 2.097192 6 6 0 3.526041 -0.631894 -0.216480 7 6 0 3.885583 -0.773073 1.117011 8 8 0 -0.281831 0.726065 -1.346909 9 14 0 -1.148060 -0.651831 -1.365653 10 1 0 -0.910086 1.438842 0.615055 11 6 0 0.653576 3.017782 -1.454768 12 6 0 0.458121 3.266544 1.152262 13 6 0 -0.106871 -2.067930 -0.732324 14 6 0 0.543804 -2.920931 -1.624118 15 6 0 0.189428 -2.187771 0.629054 16 6 0 1.468472 -3.857168 -1.177704 17 6 0 1.113606 -3.116198 1.081963 18 6 0 1.757387 -3.950496 0.175500 19 1 0 0.334152 -2.848557 -2.686312 20 1 0 -0.298092 -1.534512 1.347062 21 1 0 1.965203 -4.509852 -1.884972 22 1 0 1.340202 -3.185588 2.138638 23 1 0 2.483484 -4.673382 0.526307 24 1 0 -0.531265 3.742141 1.183009 25 1 0 0.683044 2.958995 2.172372 26 6 0 1.031500 4.391316 -0.910630 27 6 0 1.462537 4.227628 0.552434 28 1 0 4.730983 -1.391813 1.390171 29 1 0 1.498014 1.149304 2.529393 30 1 0 2.136730 0.221930 -1.603169 31 1 0 1.810874 4.857852 -1.513910 32 1 0 0.159395 5.048915 -0.945528 33 1 0 2.467746 3.795005 0.600852 34 1 0 1.479040 2.537125 -1.984822 35 1 0 -0.183444 3.033019 -2.148977 36 1 0 3.410617 -0.241927 3.141175 37 1 0 4.086567 -1.144082 -0.988042 38 6 0 -2.704444 -0.476629 -0.324514 39 6 0 -3.269101 -1.577341 0.323773 40 6 0 -3.358600 0.754073 -0.205039 41 6 0 -4.437261 -1.456245 1.066426 42 1 0 -2.786368 -2.546564 0.254667 43 6 0 -4.520871 0.885278 0.541154 44 1 0 -2.950660 1.628797 -0.701712 45 6 0 -5.062190 -0.223027 1.179931 46 1 0 -4.856263 -2.324010 1.560461 47 1 0 -5.006415 1.849738 0.624128 48 1 0 -5.968997 -0.124299 1.763411 49 1 0 -1.505898 -0.951376 -2.771265 50 1 0 1.498033 5.192155 1.062336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.830956 0.000000 3 C 2.821271 1.392840 0.000000 4 C 2.800648 1.394690 2.396311 0.000000 5 C 4.117042 2.417987 1.388603 2.769920 0.000000 6 C 4.101357 2.417722 2.769627 1.386675 2.397948 7 C 4.628180 2.797410 2.404940 2.405243 1.386182 8 O 1.770836 2.647009 3.881988 2.884910 4.934734 9 Si 3.133141 3.660373 4.662057 3.757286 5.542301 10 H 1.409027 2.686218 3.274323 3.773886 4.595207 11 C 1.861097 3.067205 4.214316 3.491817 5.360297 12 C 1.896038 2.842397 3.113339 4.071068 4.432764 13 C 3.974750 3.588678 4.281187 3.376638 4.728599 14 C 5.010910 4.409164 5.151034 3.757849 5.331685 15 C 4.084760 3.368271 3.592585 3.453545 3.891977 16 C 5.924574 4.942166 5.418554 4.166372 5.239235 17 C 5.157214 4.032466 3.956120 3.888354 3.754430 18 C 5.983561 4.773957 4.886014 4.220588 4.498398 19 H 5.363611 4.988272 5.914978 4.230514 6.180396 20 H 3.698783 3.221912 3.253119 3.735974 3.796373 21 H 6.817086 5.807025 6.323078 4.865001 6.037775 22 H 5.593812 4.374264 3.939000 4.430256 3.551884 23 H 6.906600 5.548131 5.493059 4.944646 4.854660 24 H 2.414884 3.756135 4.063740 4.976075 5.417373 25 H 2.548640 2.952065 2.710480 4.296090 3.950884 26 C 2.799605 3.867901 4.690080 4.481561 5.826650 27 C 2.752929 3.421237 3.803739 4.339111 4.919150 28 H 5.710796 3.880066 3.387221 3.386875 2.145753 29 H 2.966651 2.153499 1.081051 3.384185 2.130581 30 H 2.913601 2.146027 3.378657 1.082481 3.851859 31 H 3.692437 4.477091 5.315676 4.843741 6.299739 32 H 3.330747 4.701638 5.484248 5.415646 6.707360 33 H 3.033355 3.082190 3.355844 3.827931 4.253489 34 H 2.375956 2.956981 4.213885 2.937946 5.152684 35 H 2.434800 3.871891 5.081292 4.204719 6.254430 36 H 4.962527 3.394012 2.141448 3.852459 1.082633 37 H 4.940540 3.394423 3.852086 2.140231 3.381228 38 C 3.762231 4.644564 5.322699 5.182473 6.342790 39 C 4.920419 5.512373 5.958140 6.025068 6.813042 40 C 3.772224 5.091609 5.763608 5.835711 6.957550 41 C 5.842506 6.573134 6.872829 7.242902 7.768812 42 H 5.343012 5.605745 6.006084 5.932602 6.667387 43 C 4.906231 6.217841 6.697913 7.081148 7.889975 44 H 3.270968 4.845680 5.662512 5.586423 6.935985 45 C 5.836219 6.880151 7.203947 7.706070 8.261287 46 H 6.788081 7.356040 7.541193 7.986796 8.316827 47 H 5.305570 6.784070 7.256184 7.724854 8.518671 48 H 6.777235 7.839417 8.072085 8.724385 9.122575 49 H 4.258252 4.847769 5.980191 4.648150 6.784792 50 H 3.756329 4.427543 4.612026 5.381241 5.665436 6 7 8 9 10 6 C 0.000000 7 C 1.388308 0.000000 8 O 4.197834 5.068101 0.000000 9 Si 4.813337 5.613901 1.627667 0.000000 10 H 4.965745 5.304995 2.179922 2.889767 0.000000 11 C 4.806719 5.606291 2.477617 4.088996 3.036817 12 C 5.146203 5.297852 3.639700 4.926802 2.345437 13 C 3.940348 4.586544 2.866136 1.868293 3.841619 14 C 4.014333 4.826444 3.749546 2.842187 5.112271 15 C 3.777389 3.987610 3.552035 2.850762 3.789650 16 C 3.944609 4.540901 4.908993 4.141950 6.076121 17 C 3.698319 3.629783 4.754960 4.144763 5.006168 18 C 3.780860 3.938487 5.324129 4.658107 6.029393 19 H 4.604543 5.602281 3.866698 2.960861 5.552382 20 H 4.228875 4.258621 3.516810 2.976642 3.122692 21 H 4.500960 5.163650 5.723067 4.984618 7.064303 22 H 4.104366 3.652796 5.484620 4.989131 5.363810 23 H 4.239373 4.186553 6.349010 5.739382 6.991672 24 H 6.128008 6.316650 3.944542 5.116942 2.402345 25 H 5.165630 5.029750 4.278118 5.376674 2.697065 26 C 5.651302 6.239233 3.917811 5.512790 3.848971 27 C 5.335188 5.585420 4.348709 5.856910 3.662047 28 H 2.147251 1.082662 6.091413 6.534928 6.358858 29 H 3.850374 3.375033 4.286338 5.041546 3.089897 30 H 2.140586 3.383474 2.483799 3.407304 3.960364 31 H 5.895967 6.552364 4.634541 6.255707 4.860632 32 H 6.643599 7.213465 4.363808 5.863825 4.075762 33 H 4.624441 4.810823 4.557668 6.059335 4.118428 34 H 4.166525 5.135194 2.605290 4.177854 3.697771 35 H 5.561152 6.458328 2.444388 3.888727 3.272504 36 H 3.382195 2.145915 5.891865 6.423477 5.279654 37 H 1.082513 2.146926 4.765410 5.271264 5.848757 38 C 6.233356 6.752358 2.891508 1.880691 2.787749 39 C 6.881838 7.243313 4.125607 2.865230 3.840203 40 C 7.022772 7.520518 3.281945 2.865324 2.671458 41 C 8.107994 8.350989 5.277713 4.169045 4.585436 42 H 6.613202 6.957286 4.421295 2.983204 4.419703 43 C 8.223662 8.587794 4.643231 4.168270 3.653720 44 H 6.877051 7.470673 2.890304 2.981853 2.435960 45 C 8.710617 8.964885 5.489766 4.688741 4.507867 46 H 8.734060 8.889428 6.219420 5.010898 5.534000 47 H 8.925689 9.283841 5.241119 5.010388 4.116896 48 H 9.712537 9.897045 6.537666 5.771548 5.417999 49 H 5.652381 6.649703 2.518122 1.481053 4.187517 50 H 6.298233 6.425522 5.377577 6.859235 4.481791 11 12 13 14 15 11 C 0.000000 12 C 2.626156 0.000000 13 C 5.192752 5.685727 0.000000 14 C 5.942141 6.782365 1.395093 0.000000 15 C 5.626325 5.485936 1.398394 2.395807 0.000000 16 C 6.928619 7.562858 2.425168 1.389545 2.772583 17 C 6.653746 6.416696 2.424885 2.772305 1.386077 18 C 7.241068 7.397825 2.800653 2.402376 2.402375 19 H 6.002721 7.221113 2.149871 1.085103 3.383672 20 H 5.429485 4.864149 2.155214 3.385093 1.086259 21 H 7.653150 8.483420 3.403684 2.147810 3.855615 22 H 7.201793 6.586426 3.403763 3.855207 2.144473 23 H 8.150290 8.218049 3.883616 3.384933 3.384009 24 H 2.981009 1.098191 6.132335 7.309737 5.999176 25 H 3.627736 1.088944 5.859284 7.000447 5.395803 26 C 1.524962 2.418554 6.561215 7.363143 6.809119 27 C 2.479316 1.514043 6.614204 7.528834 6.540950 28 H 6.645559 6.325681 5.326064 5.381134 4.673176 29 H 4.480829 2.731404 4.854385 5.893130 4.057062 30 H 3.168368 4.436192 3.321984 3.523554 3.818569 31 H 2.174556 3.386839 7.228768 7.882073 7.540702 32 H 2.151521 2.768900 7.125015 8.007915 7.406067 33 H 2.849713 2.149863 6.540643 7.331837 6.401963 34 H 1.092419 3.378702 5.028956 5.549338 5.551584 35 H 1.087548 3.371101 5.294568 6.021120 5.925634 36 H 6.272932 4.998237 5.541751 6.172819 4.524723 37 H 5.415199 6.099192 4.301606 4.014094 4.346491 38 C 4.976412 5.118011 3.073424 4.267868 3.494538 39 C 6.298075 6.167804 3.369824 4.487511 3.525229 40 C 4.773233 4.766775 4.337681 5.545106 4.683873 41 C 7.231179 6.802710 4.728841 5.847678 4.704537 42 H 6.761459 6.717485 2.895331 3.841878 3.020638 43 C 5.941901 5.552859 5.461372 6.695265 5.624791 44 H 3.935338 4.211796 4.664104 5.810520 5.118328 45 C 7.079157 6.530827 5.622773 6.824116 5.634108 46 H 8.245282 7.724221 5.280073 6.297507 5.132746 47 H 6.141794 5.669870 6.418226 7.656294 6.580143 48 H 8.005487 7.292405 6.661150 7.855768 6.593245 49 H 4.706453 6.086237 2.713162 3.065351 3.995619 50 H 3.431737 2.190315 7.648880 8.599404 7.507562 16 17 18 19 20 16 C 0.000000 17 C 2.404384 0.000000 18 C 1.386846 1.390030 0.000000 19 H 2.140065 3.857340 3.380803 0.000000 20 H 3.858746 2.136562 3.381498 4.288887 0.000000 21 H 1.083035 3.386767 2.145136 2.462188 4.941780 22 H 3.386088 1.082923 2.147798 4.940229 2.456960 23 H 2.144786 2.147124 1.082981 4.274405 4.273559 24 H 8.204963 7.053554 8.088861 7.691417 5.284350 25 H 7.635443 6.187273 7.272055 7.579987 4.672834 26 C 8.264367 7.767878 8.443484 7.486995 6.479231 27 C 8.267850 7.371156 8.192114 7.863531 6.077295 28 H 4.828658 4.019194 4.106649 6.170246 5.031285 29 H 6.229623 4.520767 5.622815 6.673908 3.439008 30 H 4.155314 4.404523 4.551561 3.721610 4.209194 31 H 8.728221 8.414880 8.969056 7.933724 7.314043 32 H 9.004771 8.467013 9.208674 8.088938 6.986185 33 H 7.919442 7.059028 7.789629 7.713273 6.050656 34 H 6.445039 6.441954 6.843514 5.550534 5.553186 35 H 7.151705 7.066412 7.611800 5.928707 5.753067 36 H 5.957735 4.216402 5.028109 7.086520 4.317887 37 H 3.775080 4.124641 3.828168 4.457575 4.983010 38 C 5.437758 4.850052 5.676769 4.520752 3.115094 39 C 5.467782 4.706490 5.560524 4.864158 3.142586 40 C 6.746129 6.052768 6.960683 5.724691 4.124724 41 C 6.758567 5.793773 6.737113 6.227998 4.149409 42 H 4.676861 4.027244 4.756364 4.298628 2.899843 43 C 7.830549 6.931927 7.933154 6.923100 4.933227 44 H 7.060532 6.497287 7.352804 5.897061 4.608700 45 C 7.836771 6.820593 7.836424 7.138750 4.944143 46 H 7.060482 6.041180 6.950104 6.726860 4.630957 47 H 8.817003 7.894605 8.921491 7.845678 5.843294 48 H 8.826121 7.718750 8.766884 8.182378 5.858431 49 H 4.453083 5.137667 5.322328 2.644296 4.331219 50 H 9.322494 8.317265 9.189222 8.947627 6.968155 21 22 23 24 25 21 H 0.000000 22 H 4.281791 0.000000 23 H 2.471765 2.473910 0.000000 24 H 9.150969 7.239410 8.963314 0.000000 25 H 8.595909 6.179717 8.012759 1.751200 0.000000 26 C 9.002885 8.173299 9.292029 2.692023 3.417289 27 C 9.084997 7.582004 8.959409 2.146758 2.200281 28 H 5.300780 3.908354 4.070161 7.354703 5.993929 29 H 7.192422 4.355329 6.235959 3.557180 2.016587 30 H 4.743269 5.123159 5.349672 5.222343 4.884612 31 H 9.376320 8.846444 9.770328 3.742165 4.297247 32 H 9.773101 8.872059 10.103996 2.591397 3.789890 33 H 8.683462 7.236354 8.468729 3.055449 2.520663 34 H 7.064432 7.054902 7.701044 3.940627 4.253686 35 H 7.847374 7.705596 8.582440 3.424319 4.407986 36 H 6.750300 3.735885 5.228279 5.936805 4.315570 37 H 4.078367 4.635342 4.161621 7.064914 6.197373 38 C 6.364551 5.455707 6.726904 4.979292 5.432589 39 C 6.393442 5.208250 6.535956 6.044081 6.294054 40 C 7.672937 6.564488 8.007627 4.341549 5.181568 41 C 7.682890 6.125304 7.651040 6.503353 6.850911 42 H 5.568660 4.581078 5.689330 6.745007 6.784216 43 C 8.778534 7.312735 8.942031 4.948798 5.834544 44 H 7.952913 7.046800 8.411624 3.724495 4.820123 45 C 8.783778 7.119446 8.784651 6.020950 6.642132 46 H 7.948667 6.282738 7.775662 7.459642 7.679095 47 H 9.764396 8.241833 9.932737 4.890859 5.999788 48 H 9.772170 7.933265 9.678276 6.697399 7.343269 49 H 5.049437 6.099110 6.375146 6.214120 6.672482 50 H 10.150557 8.448072 9.929112 2.497029 2.623621 26 27 28 29 30 26 C 0.000000 27 C 1.533996 0.000000 28 H 7.240472 6.554591 0.000000 29 H 4.749952 3.658648 4.266989 0.000000 30 H 4.368629 4.598562 4.277195 4.283229 0.000000 31 H 1.090425 2.188218 7.484586 5.495408 4.648216 32 H 1.092804 2.148623 8.236375 5.392026 5.257577 33 H 2.168633 1.095423 5.713873 3.414584 4.211192 34 H 2.189111 3.048892 6.115739 4.722769 2.436871 35 H 2.203307 3.381415 7.500420 5.316280 3.685557 36 H 6.598808 5.520283 2.476211 2.442919 4.934243 37 H 6.322979 6.173644 2.476396 4.932807 2.458910 38 C 6.164227 6.345298 7.685264 5.333770 5.055681 39 C 7.459476 7.492553 8.072978 5.918170 6.014440 40 C 5.744595 5.990218 8.520029 5.587489 5.695314 41 C 8.246821 8.208423 9.174184 6.645046 7.291116 42 H 8.004262 8.001971 7.689823 6.098340 5.945840 43 C 6.725237 6.853656 9.565709 6.344272 7.025796 44 H 4.851057 5.272865 8.515146 5.519117 5.354758 45 C 7.924371 7.923013 9.864913 6.836711 7.730982 46 H 9.266480 9.157910 9.633966 7.306133 8.086552 47 H 6.728412 6.892520 10.291327 6.813827 7.657358 48 H 8.749185 8.696748 10.781256 7.613478 8.783880 49 H 6.200379 6.832325 7.510674 6.444635 4.001229 50 H 2.179815 1.091591 7.342212 4.300802 5.675913 31 32 33 34 35 31 H 0.000000 32 H 1.756971 0.000000 33 H 2.456287 3.048289 0.000000 34 H 2.391160 3.021702 3.040643 0.000000 35 H 2.776802 2.372691 3.894996 1.742616 0.000000 36 H 7.087788 7.434016 4.862002 6.142472 7.185281 37 H 6.440383 7.333328 5.435048 4.619962 6.085141 38 C 7.089390 6.254508 6.771610 5.416722 4.690601 39 C 8.402079 7.567891 7.864495 6.693525 6.073812 40 C 6.728864 5.600918 6.621407 5.454325 4.365101 41 C 9.250143 8.215492 8.687433 7.762714 6.970457 42 H 8.893136 8.234639 8.242636 7.003778 6.609422 43 C 7.752137 6.438244 7.570392 6.716256 5.537407 44 H 5.810221 4.629157 5.978984 4.700391 3.424018 45 C 8.961647 7.718542 8.554521 7.773145 6.744303 46 H 10.270424 9.262657 9.591887 8.737032 8.018287 47 H 7.752122 6.275679 7.723191 7.024262 5.687822 48 H 9.802503 8.465086 9.375026 8.752468 7.664729 49 H 6.806544 6.489222 7.049053 4.658109 4.243999 50 H 2.616615 2.417434 1.762197 4.041623 4.219214 36 37 38 39 40 36 H 0.000000 37 H 4.280330 0.000000 38 C 7.032785 6.855917 0.000000 39 C 7.371548 7.484278 1.396668 0.000000 40 C 7.616526 7.723122 1.398865 2.392310 0.000000 41 C 8.207822 8.773479 2.428377 1.389531 2.768689 42 H 7.214284 7.123799 2.150998 1.084988 3.381270 43 C 8.422542 8.974672 2.429728 2.771043 1.387405 44 H 7.663762 7.569241 2.153072 3.381176 1.085469 45 C 8.696856 9.447127 2.808316 2.404651 2.403141 46 H 8.670354 9.373437 3.405330 2.146159 3.851568 47 H 9.030893 9.707955 3.407489 3.854004 2.145529 48 H 9.480994 10.474962 3.891128 3.387231 3.385337 49 H 7.722201 5.873048 2.765589 3.616624 3.595355 50 H 6.124443 7.145101 7.191611 8.312467 6.699977 41 42 43 44 45 41 C 0.000000 42 H 2.138503 0.000000 43 C 2.401173 3.855920 0.000000 44 H 3.854060 4.286642 2.136142 0.000000 45 C 1.387172 3.381465 1.389029 3.380591 0.000000 46 H 1.082889 2.457457 3.383932 4.936946 2.145073 47 H 3.383650 4.938885 1.082969 2.456176 2.146714 48 H 2.146179 4.274671 2.147144 4.273235 1.082818 49 H 4.855476 3.652464 4.841020 3.609387 5.365599 50 H 8.912292 8.882353 7.419436 5.966595 8.507323 46 47 48 49 50 46 H 0.000000 47 H 4.280121 0.000000 48 H 2.473478 2.474136 0.000000 49 H 5.645611 5.623927 6.416120 0.000000 50 H 9.854843 7.326092 9.193080 7.839838 0.000000 Symmetry turned off by external request. Stoichiometry C22H25OPSi Framework group C1[X(C22H25OPSi)] Deg. of freedom 144 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2252351 0.1987256 0.1287268 Leave Link 202 at Wed May 4 10:06:56 2016, MaxMem= 1073741824 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. 937 basis functions, 1511 primitive gaussians, 1062 cartesian basis functions 97 alpha electrons 97 beta electrons nuclear repulsion energy 2552.4053864877 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= 50 NActive= 50 NUniq= 50 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= -0.0044208268 Hartrees. Nuclear repulsion after empirical dispersion term = 2552.4009656609 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= 50. 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 : 1,4-Dioxane, Eps= 2.079130 Eps(inf)= 1.922800 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 50 GePol: Total number of spheres = 50 GePol: Number of exposed spheres = 49 ( 98.00%) GePol: Number of points = 3766 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 = 199 GePol: Fraction of low-weight points (<1% of avg) = 5.28% GePol: Cavity surface area = 409.058 Ang**2 GePol: Cavity volume = 526.245 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0092911046 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2552.3916745563 Hartrees. Leave Link 301 at Wed May 4 10:06:56 2016, MaxMem= 1073741824 cpu: 0.5 (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= 72010 NPrTT= 221433 LenC2= 62582 LenP2D= 133608. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 937 RedAO= T EigKep= 5.82D-06 NBF= 937 NBsUse= 937 1.00D-06 EigRej= -1.00D+00 NBFU= 937 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= 1041 1041 1041 1041 1042 MxSgAt= 50 MxSgA2= 50. Leave Link 302 at Wed May 4 10:07:01 2016, MaxMem= 1073741824 cpu: 19.1 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed May 4 10:07:01 2016, MaxMem= 1073741824 cpu: 1.1 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "red1_m1IRC2r_H25C22OSiP_m062xdef2tzvp_373diosmd.chk" B after Tr= 0.000129 0.000067 -0.000126 Rot= 1.000000 0.000011 -0.000038 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= -1558.86993306155 Leave Link 401 at Wed May 4 10:07:26 2016, MaxMem= 1073741824 cpu: 99.9 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 3402318 IEndB= 3402318 NGot= 1073741824 MDV= 1071472637 LenX= 1071472637 LenY= 1070343731 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= 42548268. Iteration 1 A*A^-1 deviation from unit magnitude is 9.33D-15 for 2308. Iteration 1 A*A^-1 deviation from orthogonality is 7.04D-15 for 2566 2317. Iteration 1 A^-1*A deviation from unit magnitude is 8.88D-15 for 2535. Iteration 1 A^-1*A deviation from orthogonality is 3.59D-13 for 3215 2897. E= -1559.45165415849 DIIS: error= 4.34D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1559.45165415849 IErMin= 1 ErrMin= 4.34D-04 ErrMax= 4.34D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.88D-04 BMatP= 2.88D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.34D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.692 Goal= None Shift= 0.000 RMSDP=3.53D-05 MaxDP=1.64D-03 OVMax= 5.16D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 3.53D-05 CP: 1.00D+00 E= -1559.45205290696 Delta-E= -0.000398748478 Rises=F Damp=F DIIS: error= 6.74D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1559.45205290696 IErMin= 2 ErrMin= 6.74D-05 ErrMax= 6.74D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.90D-06 BMatP= 2.88D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.114D+00 0.111D+01 Coeff: -0.114D+00 0.111D+01 Gap= 0.287 Goal= None Shift= 0.000 RMSDP=7.44D-06 MaxDP=3.75D-04 DE=-3.99D-04 OVMax= 1.77D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 6.47D-06 CP: 1.00D+00 1.10D+00 E= -1559.45207179074 Delta-E= -0.000018883776 Rises=F Damp=F DIIS: error= 2.43D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1559.45207179074 IErMin= 3 ErrMin= 2.43D-05 ErrMax= 2.43D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-06 BMatP= 7.90D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.437D-01 0.295D+00 0.749D+00 Coeff: -0.437D-01 0.295D+00 0.749D+00 Gap= 0.287 Goal= None Shift= 0.000 RMSDP=2.70D-06 MaxDP=1.25D-04 DE=-1.89D-05 OVMax= 3.61D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 2.59D-06 CP: 1.00D+00 1.12D+00 9.39D-01 E= -1559.45207298973 Delta-E= -0.000001198996 Rises=F Damp=F DIIS: error= 2.18D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1559.45207298973 IErMin= 4 ErrMin= 2.18D-05 ErrMax= 2.18D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.72D-07 BMatP= 1.39D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.193D-02-0.502D-01 0.388D+00 0.664D+00 Coeff: -0.193D-02-0.502D-01 0.388D+00 0.664D+00 Gap= 0.287 Goal= None Shift= 0.000 RMSDP=1.31D-06 MaxDP=7.05D-05 DE=-1.20D-06 OVMax= 2.58D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 9.50D-07 CP: 1.00D+00 1.12D+00 1.07D+00 8.74D-01 E= -1559.45207361678 Delta-E= -0.000000627049 Rises=F Damp=F DIIS: error= 8.30D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1559.45207361678 IErMin= 5 ErrMin= 8.30D-06 ErrMax= 8.30D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.71D-08 BMatP= 5.72D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.239D-02-0.469D-01 0.120D+00 0.315D+00 0.609D+00 Coeff: 0.239D-02-0.469D-01 0.120D+00 0.315D+00 0.609D+00 Gap= 0.287 Goal= None Shift= 0.000 RMSDP=4.24D-07 MaxDP=2.14D-05 DE=-6.27D-07 OVMax= 6.77D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 2.95D-07 CP: 1.00D+00 1.13D+00 1.09D+00 9.60D-01 8.74D-01 E= -1559.45207367070 Delta-E= -0.000000053918 Rises=F Damp=F DIIS: error= 1.92D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1559.45207367070 IErMin= 6 ErrMin= 1.92D-06 ErrMax= 1.92D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.92D-09 BMatP= 4.71D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.139D-02-0.145D-01-0.312D-02 0.474D-01 0.267D+00 0.702D+00 Coeff: 0.139D-02-0.145D-01-0.312D-02 0.474D-01 0.267D+00 0.702D+00 Gap= 0.287 Goal= None Shift= 0.000 RMSDP=1.78D-07 MaxDP=1.10D-05 DE=-5.39D-08 OVMax= 3.29D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.03D-07 CP: 1.00D+00 1.13D+00 1.11D+00 9.82D-01 9.75D-01 CP: 1.03D+00 E= -1559.45207367737 Delta-E= -0.000000006672 Rises=F Damp=F DIIS: error= 3.98D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1559.45207367737 IErMin= 7 ErrMin= 3.98D-07 ErrMax= 3.98D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.06D-10 BMatP= 4.92D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.884D-04 0.205D-02-0.164D-01-0.255D-01-0.311D-02 0.179D+00 Coeff-Com: 0.864D+00 Coeff: 0.884D-04 0.205D-02-0.164D-01-0.255D-01-0.311D-02 0.179D+00 Coeff: 0.864D+00 Gap= 0.287 Goal= None Shift= 0.000 RMSDP=8.46D-08 MaxDP=6.29D-06 DE=-6.67D-09 OVMax= 1.71D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 3.73D-08 CP: 1.00D+00 1.13D+00 1.11D+00 1.00D+00 1.02D+00 CP: 1.14D+00 1.07D+00 E= -1559.45207367786 Delta-E= -0.000000000489 Rises=F Damp=F DIIS: error= 2.99D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1559.45207367786 IErMin= 8 ErrMin= 2.99D-07 ErrMax= 2.99D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.60D-11 BMatP= 3.06D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.104D-03 0.263D-02-0.796D-02-0.176D-01-0.300D-01 0.131D-01 Coeff-Com: 0.436D+00 0.604D+00 Coeff: -0.104D-03 0.263D-02-0.796D-02-0.176D-01-0.300D-01 0.131D-01 Coeff: 0.436D+00 0.604D+00 Gap= 0.287 Goal= None Shift= 0.000 RMSDP=2.21D-08 MaxDP=1.52D-06 DE=-4.89D-10 OVMax= 4.30D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.17D-08 CP: 1.00D+00 1.13D+00 1.11D+00 1.00D+00 1.03D+00 CP: 1.17D+00 1.17D+00 9.64D-01 E= -1559.45207367796 Delta-E= -0.000000000094 Rises=F Damp=F DIIS: error= 6.29D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1559.45207367796 IErMin= 9 ErrMin= 6.29D-08 ErrMax= 6.29D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.93D-12 BMatP= 9.60D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.532D-04 0.879D-03-0.143D-02-0.434D-02-0.129D-01-0.173D-01 Coeff-Com: 0.869D-01 0.251D+00 0.697D+00 Coeff: -0.532D-04 0.879D-03-0.143D-02-0.434D-02-0.129D-01-0.173D-01 Coeff: 0.869D-01 0.251D+00 0.697D+00 Gap= 0.287 Goal= None Shift= 0.000 RMSDP=7.14D-09 MaxDP=4.92D-07 DE=-9.37D-11 OVMax= 1.25D-06 Error on total polarization charges = 0.01177 SCF Done: E(RM062X) = -1559.45207368 A.U. after 9 cycles NFock= 9 Conv=0.71D-08 -V/T= 2.0037 KE= 1.553652372629D+03 PE=-8.763255446504D+03 EE= 3.097759325640D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.83 (included in total energy above) Leave Link 502 at Wed May 4 11:28:09 2016, MaxMem= 1073741824 cpu: 19346.5 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Wed May 4 11:28:09 2016, MaxMem= 1073741824 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: 1 937 NBasis= 937 NAE= 97 NBE= 97 NFC= 0 NFV= 0 NROrb= 937 NOA= 97 NOB= 97 NVA= 840 NVB= 840 **** Warning!!: The largest alpha MO coefficient is 0.37545863D+02 Leave Link 801 at Wed May 4 11:28:09 2016, MaxMem= 1073741824 cpu: 0.1 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Wed May 4 11:28:09 2016, MaxMem= 1073741824 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 May 4 11:28:10 2016, MaxMem= 1073741824 cpu: 1.1 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Wed May 4 11:28:10 2016, MaxMem= 1073741824 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Wed May 4 11:28:10 2016, MaxMem= 1073741824 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= 72010 NPrTT= 221433 LenC2= 62582 LenP2D= 133608. 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 = 273 Leave Link 701 at Wed May 4 11:29:08 2016, MaxMem= 1073741824 cpu: 233.1 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed May 4 11:29:08 2016, MaxMem= 1073741824 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 May 4 11:49:38 2016, MaxMem= 1073741824 cpu: 4913.3 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 5.85105133D-01 2.37954658D-01 6.39584768D-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 -0.000554129 0.001127069 0.000637450 2 6 -0.000351453 0.000111840 0.000078958 3 6 -0.000349077 -0.000112108 0.000033289 4 6 -0.000372388 0.000279513 -0.000051056 5 6 -0.000328932 -0.000156762 -0.000114244 6 6 -0.000339262 0.000254326 -0.000190480 7 6 -0.000319408 0.000051079 -0.000226249 8 8 -0.000124383 0.000064727 0.000435338 9 14 0.000466659 -0.000204069 0.000044223 10 1 0.000028164 0.000096874 -0.000024340 11 6 -0.000777771 0.000443981 0.000260860 12 6 0.000865442 0.000337825 0.000254579 13 6 0.000161213 -0.000149070 0.000025611 14 6 0.000119764 -0.000226927 0.000067895 15 6 0.000092758 -0.000175165 0.000039411 16 6 0.000039828 -0.000286290 0.000114137 17 6 0.000012597 -0.000231658 0.000085683 18 6 -0.000000369 -0.000281637 0.000125117 19 1 0.000012966 -0.000017242 0.000004875 20 1 0.000008145 -0.000003981 -0.000002086 21 1 0.000000453 -0.000025328 0.000010765 22 1 -0.000002993 -0.000018314 0.000007601 23 1 -0.000004713 -0.000025593 0.000012234 24 1 0.000230454 0.000034437 0.000042701 25 1 0.000101006 0.000010557 -0.000035938 26 6 0.000090988 0.000267094 0.000025700 27 6 0.001200780 -0.000208308 -0.000343130 28 1 -0.000024982 0.000003968 -0.000027067 29 1 -0.000032348 -0.000022468 0.000004995 30 1 -0.000023432 0.000034055 0.000002710 31 1 -0.000115149 -0.000041379 0.000000179 32 1 0.000205779 -0.000042685 0.000068951 33 1 -0.000212562 0.000026549 -0.000101307 34 1 -0.000258475 0.000055970 -0.000068832 35 1 -0.000126447 0.000106392 0.000124619 36 1 -0.000027139 -0.000027668 -0.000018000 37 1 -0.000029006 0.000035180 -0.000016386 38 6 0.000071057 -0.000217011 -0.000147823 39 6 0.000192395 -0.000101033 0.000103773 40 6 -0.000013174 -0.000253966 -0.000456262 41 6 0.000172726 -0.000012751 0.000101663 42 1 0.000016267 0.000007178 0.000025697 43 6 -0.000029942 -0.000165013 -0.000456367 44 1 -0.000008810 -0.000041921 -0.000046907 45 6 0.000102055 -0.000045411 -0.000190514 46 1 0.000023912 0.000018808 0.000019016 47 1 -0.000003928 -0.000028293 -0.000053319 48 1 0.000007987 0.000001710 -0.000014992 49 1 0.000035369 0.000000054 0.000000477 50 1 0.000171509 -0.000247137 -0.000173208 ------------------------------------------------------------------- Cartesian Forces: Max 0.001200780 RMS 0.000238790 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Wed May 4 11:49:38 2016, MaxMem= 1073741824 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= -0.0000026382 Current lowest Hessian eigenvalue = 0.0000025501 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 0.252943 1.835450 -0.074454 2 6 1.695232 0.817254 0.410808 3 6 2.064261 0.666268 1.745358 4 6 2.434493 0.149084 -0.565000 5 6 3.147468 -0.128146 2.097192 6 6 3.526041 -0.631894 -0.216480 7 6 3.885583 -0.773073 1.117011 8 8 -0.281831 0.726065 -1.346909 9 14 -1.148060 -0.651831 -1.365653 10 1 -0.910086 1.438842 0.615055 11 6 0.653576 3.017782 -1.454768 12 6 0.458121 3.266544 1.152262 13 6 -0.106871 -2.067930 -0.732324 14 6 0.543804 -2.920931 -1.624118 15 6 0.189428 -2.187771 0.629054 16 6 1.468472 -3.857168 -1.177704 17 6 1.113606 -3.116198 1.081963 18 6 1.757387 -3.950496 0.175500 19 1 0.334152 -2.848557 -2.686312 20 1 -0.298092 -1.534512 1.347062 21 1 1.965203 -4.509852 -1.884972 22 1 1.340202 -3.185588 2.138638 23 1 2.483484 -4.673382 0.526307 24 1 -0.531265 3.742141 1.183009 25 1 0.683044 2.958995 2.172372 26 6 1.031500 4.391316 -0.910630 27 6 1.462537 4.227628 0.552434 28 1 4.730983 -1.391813 1.390171 29 1 1.498014 1.149304 2.529393 30 1 2.136730 0.221930 -1.603169 31 1 1.810874 4.857852 -1.513910 32 1 0.159395 5.048915 -0.945528 33 1 2.467746 3.795005 0.600852 34 1 1.479040 2.537125 -1.984822 35 1 -0.183444 3.033019 -2.148977 36 1 3.410617 -0.241927 3.141175 37 1 4.086567 -1.144082 -0.988042 38 6 -2.704444 -0.476629 -0.324514 39 6 -3.269101 -1.577341 0.323773 40 6 -3.358600 0.754073 -0.205039 41 6 -4.437261 -1.456245 1.066426 42 1 -2.786368 -2.546564 0.254667 43 6 -4.520871 0.885278 0.541154 44 1 -2.950660 1.628797 -0.701712 45 6 -5.062190 -0.223027 1.179931 46 1 -4.856263 -2.324010 1.560461 47 1 -5.006415 1.849738 0.624128 48 1 -5.968997 -0.124299 1.763411 49 1 -1.505898 -0.951376 -2.771265 50 1 1.498033 5.192155 1.062336 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.37076 NET REACTION COORDINATE UP TO THIS POINT = 9.01131 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. Point Number 26 in REVERSE 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 May 4 11:49:39 2016, MaxMem= 1073741824 cpu: 1.1 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.249560 1.843432 -0.069854 2 6 0 1.689019 0.819682 0.411972 3 6 0 2.057621 0.663737 1.746104 4 6 0 2.428114 0.154763 -0.566105 5 6 0 3.140882 -0.131700 2.095180 6 6 0 3.519857 -0.627017 -0.220253 7 6 0 3.879496 -0.772545 1.112708 8 8 0 -0.284111 0.727643 -1.340486 9 14 0 -1.144245 -0.653229 -1.365045 10 1 0 -0.919890 1.460346 0.614378 11 6 0 0.635228 3.025770 -1.452051 12 6 0 0.475112 3.272246 1.156737 13 6 0 -0.103518 -2.070275 -0.731797 14 6 0 0.546190 -2.924901 -1.622826 15 6 0 0.191511 -2.190771 0.629831 16 6 0 1.469057 -3.862589 -1.175564 17 6 0 1.113819 -3.120638 1.083628 18 6 0 1.757087 -3.956047 0.177819 19 1 0 0.337351 -2.852521 -2.685178 20 1 0 -0.295455 -1.536604 1.347390 21 1 0 1.965159 -4.516234 -1.882390 22 1 0 1.339433 -3.190205 2.140506 23 1 0 2.481872 -4.679945 0.529256 24 1 0 -0.508954 3.757832 1.196477 25 1 0 0.708183 2.964742 2.174880 26 6 0 1.034487 4.394677 -0.910667 27 6 0 1.483030 4.223204 0.545890 28 1 0 4.725220 -1.391792 1.383702 29 1 0 1.490857 1.143235 2.531893 30 1 0 2.130402 0.231150 -1.603957 31 1 0 1.810255 4.854026 -1.523952 32 1 0 0.168952 5.061370 -0.932379 33 1 0 2.483474 3.778798 0.580313 34 1 0 1.444843 2.539600 -2.002684 35 1 0 -0.216865 3.049757 -2.129131 36 1 0 3.403715 -0.249511 3.138800 37 1 0 4.080630 -1.136290 -0.993561 38 6 0 -2.702934 -0.480998 -0.327263 39 6 0 -3.265635 -1.579593 0.326129 40 6 0 -3.359132 0.749212 -0.213668 41 6 0 -4.433816 -1.456814 1.068456 42 1 0 -2.781285 -2.548309 0.261406 43 6 0 -4.521452 0.882128 0.532114 44 1 0 -2.952615 1.622072 -0.714756 45 6 0 -5.060654 -0.224027 1.176352 46 1 0 -4.851389 -2.322867 1.566697 47 1 0 -5.008620 1.846156 0.610600 48 1 0 -5.967421 -0.124038 1.759686 49 1 0 -1.497771 -0.951851 -2.772092 50 1 0 1.536520 5.185950 1.057174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.830919 0.000000 3 C 2.821076 1.392873 0.000000 4 C 2.800708 1.394637 2.396379 0.000000 5 C 4.116827 2.417896 1.388535 2.769935 0.000000 6 C 4.101290 2.417563 2.769611 1.386613 2.397957 7 C 4.627983 2.797213 2.404855 2.405166 1.386177 8 O 1.773217 2.640611 3.874898 2.878198 4.926749 9 Si 3.139033 3.654400 4.654631 3.748720 5.532401 10 H 1.408027 2.694035 3.283437 3.782488 4.606219 11 C 1.859336 3.074391 4.222629 3.498860 5.369429 12 C 1.896552 2.836075 3.107412 4.062155 4.424235 13 C 3.984963 3.587930 4.276135 3.374523 4.719746 14 C 5.023616 4.412297 5.149023 3.760669 5.325220 15 C 4.094841 3.369395 3.588405 3.454589 3.884046 16 C 5.938724 4.948971 5.419426 4.174967 5.235676 17 C 5.169087 4.038329 3.956151 3.895798 3.750463 18 C 5.997327 4.781950 4.887969 4.231130 4.496309 19 H 5.375835 4.990432 5.912669 4.231491 6.173692 20 H 3.705437 3.219508 3.246142 3.733633 3.786999 21 H 6.831831 5.814838 6.325078 4.874951 6.035522 22 H 5.604553 4.380551 3.940078 4.438444 3.549891 23 H 6.920737 5.557721 5.496876 4.957531 4.855198 24 H 2.417409 3.752235 4.057441 4.971436 5.409014 25 H 2.550785 2.944685 2.701751 4.285691 3.938570 26 C 2.798559 3.867606 4.693096 4.476359 5.827530 27 C 2.750255 3.412379 3.800063 4.322260 4.910597 28 H 5.710607 3.879870 3.387126 3.386780 2.145731 29 H 2.966510 2.153607 1.081020 3.384246 2.130437 30 H 2.913845 2.145963 3.378659 1.082406 3.851798 31 H 3.689694 4.476431 5.320994 4.835524 6.302868 32 H 3.332503 4.702107 5.484572 5.414126 6.705704 33 H 3.026340 3.068528 3.353211 3.801443 4.244879 34 H 2.376801 2.974610 4.236481 2.952630 5.177343 35 H 2.431747 3.881087 5.087615 4.221369 6.264259 36 H 4.962314 3.393957 2.141400 3.852474 1.082637 37 H 4.940554 3.394282 3.852068 2.140174 3.381221 38 C 3.766491 4.639773 5.317156 5.175798 6.335647 39 C 4.922448 5.505678 5.948605 6.018542 6.802161 40 C 3.773680 5.087261 5.761009 5.828362 6.953918 41 C 5.841351 6.565250 6.862557 7.235679 7.757972 42 H 5.346320 5.599076 5.994712 5.926990 6.653930 43 C 4.903980 6.211947 6.693703 7.073302 7.885580 44 H 3.273961 4.843358 5.663629 5.579188 6.935572 45 C 5.833163 6.872532 7.196011 7.698135 8.253361 46 H 6.786459 7.347513 7.529037 7.979891 8.304029 47 H 5.302026 6.778752 7.253912 7.716894 8.516471 48 H 6.772666 7.831221 8.063626 8.716194 9.114483 49 H 4.262494 4.840684 5.972020 4.637191 6.773484 50 H 3.754848 4.416315 4.603975 5.361232 5.650560 6 7 8 9 10 6 C 0.000000 7 C 1.388274 0.000000 8 O 4.190489 5.060074 0.000000 9 Si 4.802612 5.602809 1.627034 0.000000 10 H 4.976449 5.316788 2.182330 2.904419 0.000000 11 C 4.814692 5.615199 2.477704 4.087679 3.023089 12 C 5.135254 5.286975 3.645210 4.938731 2.350142 13 C 3.933639 4.577193 2.869052 1.868725 3.865738 14 C 4.011256 4.819410 3.756354 2.843328 5.136620 15 C 3.774368 3.980674 3.553239 2.850931 3.816557 16 C 3.948078 4.538147 4.916404 4.143095 6.102835 17 C 3.702333 3.628133 4.758131 4.145234 5.034043 18 C 3.787910 3.938696 5.329981 4.659052 6.057566 19 H 4.599681 5.594375 3.874530 2.962222 5.573916 20 H 4.223915 4.250774 3.514487 2.976256 3.147846 21 H 4.506194 5.162412 5.731589 4.985864 7.090618 22 H 4.110640 3.654226 5.486596 4.989368 5.390847 23 H 4.250341 4.190649 6.355203 5.740343 7.020143 24 H 6.120895 6.307918 3.958382 5.140278 2.405442 25 H 5.151981 5.015252 4.283347 5.390016 2.710903 26 C 5.645454 6.236049 3.920534 5.516765 3.841309 27 C 5.316041 5.569726 4.347430 5.859509 3.662253 28 H 2.147196 1.082660 6.083305 6.523166 6.371327 29 H 3.850318 3.374892 4.280018 5.035591 3.096631 30 H 2.140484 3.383342 2.479072 3.400370 3.966889 31 H 5.887631 6.549201 4.631098 6.251734 4.852134 32 H 6.640289 7.210068 4.376415 5.879484 4.067605 33 H 4.596325 4.790307 4.545167 6.048770 4.118163 34 H 4.184520 5.157858 2.590555 4.159822 3.688599 35 H 5.579030 6.472997 2.453304 3.893067 3.247663 36 H 3.382194 2.145922 5.883783 6.413388 5.290546 37 H 1.082511 2.146890 4.758736 5.260291 5.859453 38 C 6.225423 6.744397 2.887583 1.880470 2.799062 39 C 6.873778 7.233458 4.121944 2.866795 3.850563 40 C 7.015308 7.514835 3.275048 2.863256 2.672317 41 C 8.100015 8.341542 5.272087 4.170007 4.589519 42 H 6.605130 6.945794 4.419705 2.986063 4.433813 43 C 8.216217 8.582013 4.635251 4.166781 3.648609 44 H 6.869922 7.466696 2.883133 2.978267 2.434075 45 C 8.702763 8.957187 5.482291 4.688409 4.505425 46 H 8.726217 8.879074 6.214286 5.012556 5.538619 47 H 8.918622 9.279457 5.232475 5.008343 4.106894 48 H 9.704720 9.889434 6.529658 5.771223 5.412908 49 H 5.638616 6.636175 2.518564 1.481194 4.197715 50 H 6.273438 6.402834 5.379588 6.866560 4.484433 11 12 13 14 15 11 C 0.000000 12 C 2.625293 0.000000 13 C 5.199440 5.695955 0.000000 14 C 5.953787 6.792324 1.395149 0.000000 15 C 5.634129 5.495691 1.398425 2.395664 0.000000 16 C 6.944149 7.571884 2.425348 1.389599 2.772462 17 C 6.666112 6.425128 2.425066 2.772257 1.386087 18 C 7.256777 7.406076 2.800962 2.402469 2.402403 19 H 6.013621 7.231325 2.149877 1.085101 3.383558 20 H 5.433074 4.873927 2.155148 3.384955 1.086261 21 H 7.670445 8.492170 3.403822 2.147833 3.855497 22 H 7.213925 6.593795 3.403892 3.855164 2.144466 23 H 8.167846 8.225458 3.883926 3.385041 3.384059 24 H 2.976536 1.098071 6.152191 7.329443 6.016446 25 H 3.628178 1.088805 5.870181 7.009758 5.406796 26 C 1.525258 2.418039 6.566784 7.370335 6.815561 27 C 2.478787 1.514382 6.614944 7.528374 6.543252 28 H 6.654651 6.314126 5.315297 5.371585 4.664891 29 H 4.488635 2.730473 4.849779 5.890995 4.052375 30 H 3.173093 4.428283 3.323795 3.531394 3.822932 31 H 2.174484 3.386846 7.227446 7.881583 7.542432 32 H 2.152009 2.767509 7.139666 8.024933 7.418528 33 H 2.848433 2.149971 6.528844 7.317546 6.394630 34 H 1.093176 3.385128 5.026282 5.550914 5.556742 35 H 1.088611 3.365303 5.308495 6.044431 5.936479 36 H 6.282348 4.990798 5.531490 6.164109 4.514607 37 H 5.422522 6.087589 4.295107 4.010907 4.344258 38 C 4.970502 5.137030 3.073501 4.267078 3.495306 39 C 6.291901 6.182511 3.370305 4.487570 3.523866 40 C 4.761430 4.790109 4.337855 5.544039 4.686369 41 C 7.220922 6.816845 4.729558 5.847968 4.703693 42 H 6.758613 6.729383 2.895756 3.842426 3.016800 43 C 5.926504 5.573909 5.461894 6.694642 5.627102 44 H 3.922573 4.239678 4.663804 5.808717 5.121642 45 C 7.064895 6.547444 5.623421 6.823988 5.634892 46 H 8.235515 7.735953 5.281019 6.298362 5.130888 47 H 6.123646 5.692391 6.418760 7.655527 6.583199 48 H 7.989462 7.307840 6.661883 7.855785 6.593967 49 H 4.702516 6.096799 2.712492 3.064558 3.995206 50 H 3.431459 2.190607 7.651335 8.599364 7.510505 16 17 18 19 20 16 C 0.000000 17 C 2.404295 0.000000 18 C 1.386846 1.390033 0.000000 19 H 2.140077 3.857290 3.380854 0.000000 20 H 3.858627 2.136537 3.381498 4.288786 0.000000 21 H 1.083038 3.386699 2.145126 2.462147 4.941664 22 H 3.386034 1.082928 2.147810 4.940185 2.456886 23 H 2.144826 2.147169 1.082982 4.274463 4.273579 24 H 8.222526 7.068203 8.104107 7.712344 5.300888 25 H 7.643092 6.195743 7.279133 7.589350 4.685525 26 C 8.272936 7.775826 8.452310 7.493782 6.484417 27 C 8.267022 7.372754 8.192114 7.862459 6.081184 28 H 4.822580 4.015117 4.103580 6.159781 5.022895 29 H 6.229285 4.518877 5.622742 6.671917 3.431545 30 H 4.168884 4.414865 4.565820 3.727344 4.209535 31 H 8.730244 8.419012 8.973084 7.931504 7.315652 32 H 9.021444 8.479524 9.223260 8.107425 6.996162 33 H 7.905880 7.052056 7.779297 7.696991 6.046846 34 H 6.455442 6.455478 6.858974 5.546828 5.555814 35 H 7.178590 7.082819 7.635431 5.954262 5.755614 36 H 5.950712 4.208411 5.021673 7.077921 4.306927 37 H 3.779702 4.129688 3.836928 4.451871 4.978999 38 C 5.436936 4.850352 5.676518 4.519648 3.116844 39 C 5.466668 4.704067 5.558530 4.865164 3.141144 40 C 6.745766 6.055247 6.961926 5.722309 4.128919 41 C 6.757757 5.791787 6.735479 6.229109 4.148517 42 H 4.675213 4.021871 4.752423 4.301255 2.895212 43 C 7.830370 6.934161 7.934325 6.921455 4.937002 44 H 7.060102 6.501029 7.354821 5.893083 4.614128 45 C 7.836311 6.820783 7.836238 7.138547 4.945628 46 H 7.059658 6.037674 6.947533 6.729190 4.628481 47 H 8.817054 7.897915 8.923432 7.843413 5.848064 48 H 8.825739 7.718850 8.766677 8.182395 5.859738 49 H 4.452344 5.137180 5.321773 2.643440 4.331008 50 H 9.320178 8.317378 9.186839 8.947637 6.973743 21 22 23 24 25 21 H 0.000000 22 H 4.281773 0.000000 23 H 2.471807 2.473988 0.000000 24 H 9.168469 7.251410 8.976988 0.000000 25 H 8.602699 6.187328 8.018434 1.751481 0.000000 26 C 9.011922 8.181264 9.301455 2.688465 3.416400 27 C 9.083324 7.584329 8.959019 2.146587 2.199483 28 H 5.295982 3.907761 4.071196 7.345084 5.978456 29 H 7.193083 4.353713 6.237154 3.552281 2.014429 30 H 4.758412 5.133449 5.365909 5.219782 4.875945 31 H 9.378392 8.852094 9.775650 3.739132 4.297128 32 H 9.790780 8.882631 10.118261 2.586658 3.787041 33 H 8.668397 7.232567 8.458897 3.055278 2.521307 34 H 7.076015 7.071619 7.720620 3.941579 4.263268 35 H 7.878219 7.719391 8.608049 3.412676 4.403119 36 H 6.744384 3.729012 5.223816 5.927934 4.304237 37 H 4.085249 4.642748 4.175224 7.057831 6.183113 38 C 6.363382 5.456227 6.726588 5.010291 5.456149 39 C 6.392387 5.205064 6.533550 6.070000 6.313484 40 C 7.671872 6.567927 8.009058 4.377650 5.211217 41 C 7.682084 6.122446 7.648924 6.527899 6.871279 42 H 5.567524 4.574206 5.684755 6.767958 6.799375 43 C 8.777714 7.315791 8.943333 4.981083 5.863875 44 H 7.951520 7.052107 8.414074 3.766398 4.853266 45 C 8.782994 7.119615 8.784283 6.047609 6.666692 46 H 7.948106 6.277565 7.772311 7.481223 7.696592 47 H 9.763636 8.246413 9.934993 4.923896 6.031587 48 H 9.771485 7.933255 9.677851 6.721680 7.367268 49 H 5.048592 6.098654 6.374570 6.237661 6.684195 50 H 10.146779 8.448220 9.925133 2.498577 2.620911 26 27 28 29 30 26 C 0.000000 27 C 1.533672 0.000000 28 H 7.236633 6.537730 0.000000 29 H 4.757244 3.664762 4.266827 0.000000 30 H 4.360807 4.580113 4.277046 4.283244 0.000000 31 H 1.090382 2.188437 7.480756 5.506529 4.634639 32 H 1.092750 2.148163 8.232078 5.394479 5.256361 33 H 2.168384 1.095249 5.692614 3.426389 4.181089 34 H 2.191393 3.054703 6.138756 4.744928 2.440884 35 H 2.204393 3.379698 7.516086 5.317545 3.705404 36 H 6.601508 5.515197 2.476197 2.442766 4.934177 37 H 6.314859 6.151554 2.476319 4.932747 2.458834 38 C 6.170972 6.357217 7.676875 5.329239 5.049578 39 C 7.464089 7.501371 8.062722 5.907910 6.010094 40 C 5.751445 6.007669 8.514237 5.587106 5.686499 41 C 8.249801 8.218561 9.164690 6.633525 7.285600 42 H 8.008679 8.007415 7.677545 6.085541 5.943874 43 C 6.729641 6.871446 9.560170 6.341541 7.016675 44 H 4.860319 5.294342 8.510937 5.523989 5.344381 45 C 7.927094 7.936948 9.857484 6.828557 7.723250 46 H 9.268564 9.166131 9.623504 7.291746 8.082169 47 H 6.732635 6.913470 10.287353 6.813859 7.647100 48 H 8.750788 8.710972 10.774096 7.604485 8.775818 49 H 6.201822 6.831937 7.495985 6.438442 3.990948 50 H 2.179574 1.091399 7.317179 4.303536 5.655471 31 32 33 34 35 31 H 0.000000 32 H 1.756936 0.000000 33 H 2.457086 3.047990 0.000000 34 H 2.391501 3.022048 3.047333 0.000000 35 H 2.780439 2.372268 3.894152 1.742849 0.000000 36 H 7.094114 7.432607 4.860038 6.168563 7.193390 37 H 6.428048 7.329117 5.402414 4.634422 6.105814 38 C 7.089670 6.271502 6.772620 5.397694 4.679050 39 C 8.401125 7.581729 7.863155 6.676804 6.062523 40 C 6.729703 5.617707 6.629091 5.429940 4.339972 41 C 9.248551 8.226514 8.689005 7.743504 6.951002 42 H 8.891811 8.248408 8.237212 6.990928 6.605245 43 C 7.752024 6.450634 7.580369 6.690970 5.505480 44 H 5.812508 4.649764 5.989969 4.673141 3.394565 45 C 8.960337 7.728580 8.561059 7.750187 6.716113 46 H 10.268271 9.272333 9.591844 8.719323 8.000191 47 H 7.752461 6.286942 7.737409 6.996950 5.649399 48 H 9.800797 8.472942 9.382999 8.728806 7.633137 49 H 6.797727 6.505485 7.033347 4.630464 4.250528 50 H 2.616737 2.417454 1.761872 4.046517 4.217844 36 37 38 39 40 36 H 0.000000 37 H 4.280304 0.000000 38 C 7.025549 6.847635 0.000000 39 C 7.359379 7.477012 1.396590 0.000000 40 C 7.613973 7.714494 1.398898 2.392374 0.000000 41 C 8.195779 8.766438 2.428209 1.389522 2.768634 42 H 7.198478 7.117206 2.150917 1.084986 3.381308 43 C 8.419245 8.966466 2.429743 2.771205 1.387387 44 H 7.665223 7.559949 2.152998 3.381137 1.085464 45 C 8.688924 9.439482 2.808155 2.404690 2.403024 46 H 8.655464 9.367169 3.405205 2.146178 3.851519 47 H 9.030559 9.699628 3.407554 3.854176 2.145580 48 H 9.472903 10.467491 3.890971 3.387237 3.385242 49 H 7.710803 5.857965 2.766100 3.621929 3.592187 50 H 6.112595 7.116791 7.211375 8.328726 6.728082 41 42 43 44 45 41 C 0.000000 42 H 2.138586 0.000000 43 C 2.401249 3.856081 0.000000 44 H 3.854003 4.286529 2.136223 0.000000 45 C 1.387203 3.381558 1.389015 3.380562 0.000000 46 H 1.082894 2.457629 3.383964 4.936893 2.145061 47 H 3.383732 4.939056 1.082978 2.456408 2.146728 48 H 2.146168 4.274739 2.147122 4.273268 1.082822 49 H 4.860571 3.660355 4.839824 3.601983 5.367874 50 H 8.931480 8.893561 7.449670 5.999440 8.532570 46 47 48 49 50 46 H 0.000000 47 H 4.280139 0.000000 48 H 2.473383 2.474138 0.000000 49 H 5.652568 5.621166 6.418727 0.000000 50 H 9.871541 7.361556 9.219469 7.844921 0.000000 Symmetry turned off by external request. Stoichiometry C22H25OPSi Framework group C1[X(C22H25OPSi)] Deg. of freedom 144 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2249575 0.1989604 0.1286896 Leave Link 202 at Wed May 4 11:49:40 2016, MaxMem= 1073741824 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. 937 basis functions, 1511 primitive gaussians, 1062 cartesian basis functions 97 alpha electrons 97 beta electrons nuclear repulsion energy 2552.3368472857 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= 50 NActive= 50 NUniq= 50 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= -0.0044196992 Hartrees. Nuclear repulsion after empirical dispersion term = 2552.3324275865 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= 50. 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 : 1,4-Dioxane, Eps= 2.079130 Eps(inf)= 1.922800 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 50 GePol: Total number of spheres = 50 GePol: Number of exposed spheres = 49 ( 98.00%) GePol: Number of points = 3772 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.18D-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) = 5.89% GePol: Cavity surface area = 409.112 Ang**2 GePol: Cavity volume = 526.290 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0092817155 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2552.3231458710 Hartrees. Leave Link 301 at Wed May 4 11:49:40 2016, MaxMem= 1073741824 cpu: 0.4 (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= 72010 NPrTT= 221433 LenC2= 62571 LenP2D= 133601. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 937 RedAO= T EigKep= 5.81D-06 NBF= 937 NBsUse= 937 1.00D-06 EigRej= -1.00D+00 NBFU= 937 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= 1041 1041 1041 1042 1042 MxSgAt= 50 MxSgA2= 50. Leave Link 302 at Wed May 4 11:49:45 2016, MaxMem= 1073741824 cpu: 18.9 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed May 4 11:49:45 2016, MaxMem= 1073741824 cpu: 1.4 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "red1_m1IRC2r_H25C22OSiP_m062xdef2tzvp_373diosmd.chk" B after Tr= 0.000108 0.000045 -0.000150 Rot= 1.000000 0.000015 -0.000039 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= -1558.87023175632 Leave Link 401 at Wed May 4 11:50:10 2016, MaxMem= 1073741824 cpu: 99.9 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 3402318 IEndB= 3402318 NGot= 1073741824 MDV= 1071472637 LenX= 1071472637 LenY= 1070343731 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= 42683952. Iteration 1 A*A^-1 deviation from unit magnitude is 8.99D-15 for 2413. Iteration 1 A*A^-1 deviation from orthogonality is 7.70D-15 for 2291 629. Iteration 1 A^-1*A deviation from unit magnitude is 9.55D-15 for 3467. Iteration 1 A^-1*A deviation from orthogonality is 7.67D-14 for 2387 2369. E= -1559.45194679063 DIIS: error= 4.08D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1559.45194679063 IErMin= 1 ErrMin= 4.08D-04 ErrMax= 4.08D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.00D-04 BMatP= 3.00D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.08D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.692 Goal= None Shift= 0.000 RMSDP=3.59D-05 MaxDP=1.56D-03 OVMax= 4.49D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 3.59D-05 CP: 1.00D+00 E= -1559.45235789454 Delta-E= -0.000411103913 Rises=F Damp=F DIIS: error= 6.65D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1559.45235789454 IErMin= 2 ErrMin= 6.65D-05 ErrMax= 6.65D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.89D-06 BMatP= 3.00D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.117D+00 0.112D+01 Coeff: -0.117D+00 0.112D+01 Gap= 0.288 Goal= None Shift= 0.000 RMSDP=6.98D-06 MaxDP=3.12D-04 DE=-4.11D-04 OVMax= 1.40D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 5.89D-06 CP: 1.00D+00 1.10D+00 E= -1559.45237722817 Delta-E= -0.000019333632 Rises=F Damp=F DIIS: error= 2.60D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1559.45237722817 IErMin= 3 ErrMin= 2.60D-05 ErrMax= 2.60D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.15D-07 BMatP= 7.89D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.346D-01 0.212D+00 0.823D+00 Coeff: -0.346D-01 0.212D+00 0.823D+00 Gap= 0.288 Goal= None Shift= 0.000 RMSDP=2.43D-06 MaxDP=9.89D-05 DE=-1.93D-05 OVMax= 3.53D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 2.35D-06 CP: 1.00D+00 1.12D+00 9.71D-01 E= -1559.45237795562 Delta-E= -0.000000727445 Rises=F Damp=F DIIS: error= 2.50D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1559.45237795562 IErMin= 4 ErrMin= 2.50D-05 ErrMax= 2.50D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.79D-07 BMatP= 9.15D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.122D-02-0.552D-01 0.453D+00 0.603D+00 Coeff: -0.122D-02-0.552D-01 0.453D+00 0.603D+00 Gap= 0.288 Goal= None Shift= 0.000 RMSDP=1.21D-06 MaxDP=5.42D-05 DE=-7.27D-07 OVMax= 1.90D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 8.43D-07 CP: 1.00D+00 1.12D+00 1.09D+00 7.93D-01 E= -1559.45237857938 Delta-E= -0.000000623763 Rises=F Damp=F DIIS: error= 6.93D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1559.45237857938 IErMin= 5 ErrMin= 6.93D-06 ErrMax= 6.93D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.64D-08 BMatP= 5.79D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.251D-02-0.450D-01 0.129D+00 0.273D+00 0.641D+00 Coeff: 0.251D-02-0.450D-01 0.129D+00 0.273D+00 0.641D+00 Gap= 0.288 Goal= None Shift= 0.000 RMSDP=3.50D-07 MaxDP=2.24D-05 DE=-6.24D-07 OVMax= 4.99D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 2.35D-07 CP: 1.00D+00 1.12D+00 1.12D+00 8.77D-01 8.91D-01 E= -1559.45237862105 Delta-E= -0.000000041668 Rises=F Damp=F DIIS: error= 1.52D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1559.45237862105 IErMin= 6 ErrMin= 1.52D-06 ErrMax= 1.52D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.28D-09 BMatP= 3.64D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.119D-02-0.127D-01 0.199D-02 0.446D-01 0.260D+00 0.705D+00 Coeff: 0.119D-02-0.127D-01 0.199D-02 0.446D-01 0.260D+00 0.705D+00 Gap= 0.288 Goal= None Shift= 0.000 RMSDP=1.35D-07 MaxDP=6.94D-06 DE=-4.17D-08 OVMax= 2.51D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 8.38D-08 CP: 1.00D+00 1.12D+00 1.13D+00 8.91D-01 9.77D-01 CP: 1.05D+00 E= -1559.45237862545 Delta-E= -0.000000004407 Rises=F Damp=F DIIS: error= 4.38D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1559.45237862545 IErMin= 7 ErrMin= 4.38D-07 ErrMax= 4.38D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.62D-10 BMatP= 3.28D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.933D-04 0.165D-02-0.170D-01-0.212D-01 0.481D-02 0.251D+00 Coeff-Com: 0.780D+00 Coeff: 0.933D-04 0.165D-02-0.170D-01-0.212D-01 0.481D-02 0.251D+00 Coeff: 0.780D+00 Gap= 0.288 Goal= None Shift= 0.000 RMSDP=6.59D-08 MaxDP=4.57D-06 DE=-4.41D-09 OVMax= 1.20D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 3.40D-08 CP: 1.00D+00 1.12D+00 1.13D+00 9.06D-01 1.01D+00 CP: 1.17D+00 9.98D-01 E= -1559.45237862574 Delta-E= -0.000000000288 Rises=F Damp=F DIIS: error= 3.16D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1559.45237862574 IErMin= 8 ErrMin= 3.16D-07 ErrMax= 3.16D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.45D-11 BMatP= 3.62D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.103D-03 0.249D-02-0.890D-02-0.164D-01-0.310D-01 0.379D-01 Coeff-Com: 0.397D+00 0.619D+00 Coeff: -0.103D-03 0.249D-02-0.890D-02-0.164D-01-0.310D-01 0.379D-01 Coeff: 0.397D+00 0.619D+00 Gap= 0.288 Goal= None Shift= 0.000 RMSDP=1.95D-08 MaxDP=1.44D-06 DE=-2.88D-10 OVMax= 3.75D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.04D-08 CP: 1.00D+00 1.12D+00 1.13D+00 9.09D-01 1.02D+00 CP: 1.20D+00 1.11D+00 9.76D-01 E= -1559.45237862594 Delta-E= -0.000000000196 Rises=F Damp=F DIIS: error= 4.93D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1559.45237862594 IErMin= 9 ErrMin= 4.93D-08 ErrMax= 4.93D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.24D-12 BMatP= 8.45D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.460D-04 0.759D-03-0.158D-02-0.392D-02-0.124D-01-0.111D-01 Coeff-Com: 0.730D-01 0.223D+00 0.732D+00 Coeff: -0.460D-04 0.759D-03-0.158D-02-0.392D-02-0.124D-01-0.111D-01 Coeff: 0.730D-01 0.223D+00 0.732D+00 Gap= 0.288 Goal= None Shift= 0.000 RMSDP=6.03D-09 MaxDP=3.86D-07 DE=-1.96D-10 OVMax= 1.10D-06 Error on total polarization charges = 0.01177 SCF Done: E(RM062X) = -1559.45237863 A.U. after 9 cycles NFock= 9 Conv=0.60D-08 -V/T= 2.0037 KE= 1.553652219158D+03 PE=-8.763129806804D+03 EE= 3.097702063148D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.82 (included in total energy above) Leave Link 502 at Wed May 4 13:10:41 2016, MaxMem= 1073741824 cpu: 19300.9 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Wed May 4 13:10:42 2016, MaxMem= 1073741824 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: 1 937 NBasis= 937 NAE= 97 NBE= 97 NFC= 0 NFV= 0 NROrb= 937 NOA= 97 NOB= 97 NVA= 840 NVB= 840 **** Warning!!: The largest alpha MO coefficient is 0.37243765D+02 Leave Link 801 at Wed May 4 13:10:42 2016, MaxMem= 1073741824 cpu: 0.1 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Wed May 4 13:10:42 2016, MaxMem= 1073741824 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 May 4 13:10:42 2016, MaxMem= 1073741824 cpu: 1.3 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Wed May 4 13:10:42 2016, MaxMem= 1073741824 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Wed May 4 13:10:42 2016, MaxMem= 1073741824 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= 72010 NPrTT= 221433 LenC2= 62571 LenP2D= 133601. 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 = 273 Leave Link 701 at Wed May 4 13:11:40 2016, MaxMem= 1073741824 cpu: 232.1 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed May 4 13:11:40 2016, MaxMem= 1073741824 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 Wed May 4 13:32:12 2016, MaxMem= 1073741824 cpu: 4919.4 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 5.89383105D-01 2.49445951D-01 6.38931906D-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 -0.000371358 0.001021762 0.000525745 2 6 -0.000293811 0.000114180 0.000071965 3 6 -0.000331876 -0.000136075 0.000023658 4 6 -0.000294979 0.000296391 -0.000057793 5 6 -0.000324457 -0.000209039 -0.000104282 6 6 -0.000282740 0.000238970 -0.000178235 7 6 -0.000306917 0.000009738 -0.000206523 8 8 -0.000201493 0.000069788 0.000413568 9 14 0.000436544 -0.000118621 0.000086702 10 1 -0.000052903 0.000071753 0.000030964 11 6 -0.000779002 0.000218800 -0.000473464 12 6 0.000795145 0.000321852 0.000206413 13 6 0.000180404 -0.000097711 0.000033878 14 6 0.000121838 -0.000175920 0.000064914 15 6 0.000114847 -0.000132844 0.000042343 16 6 0.000017116 -0.000259087 0.000100176 17 6 0.000009770 -0.000216175 0.000080278 18 6 -0.000028445 -0.000278535 0.000112902 19 1 0.000013144 -0.000013096 0.000004657 20 1 0.000013190 -0.000007768 0.000001225 21 1 -0.000002560 -0.000024244 0.000009689 22 1 -0.000003343 -0.000018674 0.000007238 23 1 -0.000009450 -0.000026976 0.000010879 24 1 0.000189542 0.000035619 0.000039200 25 1 0.000091208 0.000011690 -0.000028810 26 6 0.000079031 0.000178716 -0.000103756 27 6 0.001015727 -0.000203795 -0.000326756 28 1 -0.000025269 -0.000001472 -0.000025312 29 1 -0.000030914 -0.000022364 0.000003603 30 1 -0.000016705 0.000039476 0.000003985 31 1 -0.000090292 -0.000047685 -0.000010613 32 1 0.000175279 -0.000026991 0.000049815 33 1 -0.000100437 -0.000015155 -0.000088070 34 1 -0.000605112 0.000322994 0.000355637 35 1 0.000329449 0.000096582 0.000478004 36 1 -0.000031102 -0.000033967 -0.000021709 37 1 -0.000024592 0.000034837 -0.000014288 38 6 0.000055154 -0.000216661 -0.000119325 39 6 0.000178369 -0.000104919 0.000118875 40 6 -0.000022151 -0.000259380 -0.000424451 41 6 0.000151251 -0.000016289 0.000111993 42 1 0.000014973 0.000009123 0.000027497 43 6 -0.000050321 -0.000174581 -0.000441550 44 1 -0.000005447 -0.000040283 -0.000044617 45 6 0.000080512 -0.000059113 -0.000187320 46 1 0.000023325 0.000020629 0.000019377 47 1 -0.000004896 -0.000031263 -0.000053764 48 1 0.000005717 0.000000294 -0.000015656 49 1 0.000033816 0.000002067 0.000003917 50 1 0.000165222 -0.000146579 -0.000112803 ------------------------------------------------------------------- Cartesian Forces: Max 0.001021762 RMS 0.000228385 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Wed May 4 13:32:12 2016, MaxMem= 1073741824 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 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 0.249560 1.843432 -0.069854 2 6 1.689019 0.819682 0.411972 3 6 2.057621 0.663737 1.746104 4 6 2.428114 0.154763 -0.566105 5 6 3.140882 -0.131700 2.095180 6 6 3.519857 -0.627017 -0.220253 7 6 3.879496 -0.772545 1.112708 8 8 -0.284111 0.727643 -1.340486 9 14 -1.144245 -0.653229 -1.365045 10 1 -0.919890 1.460346 0.614378 11 6 0.635228 3.025770 -1.452051 12 6 0.475112 3.272246 1.156737 13 6 -0.103518 -2.070275 -0.731797 14 6 0.546190 -2.924901 -1.622826 15 6 0.191511 -2.190771 0.629831 16 6 1.469057 -3.862589 -1.175564 17 6 1.113819 -3.120638 1.083628 18 6 1.757087 -3.956047 0.177819 19 1 0.337351 -2.852521 -2.685178 20 1 -0.295455 -1.536604 1.347390 21 1 1.965159 -4.516234 -1.882390 22 1 1.339433 -3.190205 2.140506 23 1 2.481872 -4.679945 0.529256 24 1 -0.508954 3.757832 1.196477 25 1 0.708183 2.964742 2.174880 26 6 1.034487 4.394677 -0.910667 27 6 1.483030 4.223204 0.545890 28 1 4.725220 -1.391792 1.383702 29 1 1.490857 1.143235 2.531893 30 1 2.130402 0.231150 -1.603957 31 1 1.810255 4.854026 -1.523952 32 1 0.168952 5.061370 -0.932379 33 1 2.483474 3.778798 0.580313 34 1 1.444843 2.539600 -2.002684 35 1 -0.216865 3.049757 -2.129131 36 1 3.403715 -0.249511 3.138800 37 1 4.080630 -1.136290 -0.993561 38 6 -2.702934 -0.480998 -0.327263 39 6 -3.265635 -1.579593 0.326129 40 6 -3.359132 0.749212 -0.213668 41 6 -4.433816 -1.456814 1.068456 42 1 -2.781285 -2.548309 0.261406 43 6 -4.521452 0.882128 0.532114 44 1 -2.952615 1.622072 -0.714756 45 6 -5.060654 -0.224027 1.176352 46 1 -4.851389 -2.322867 1.566697 47 1 -5.008620 1.846156 0.610600 48 1 -5.967421 -0.124038 1.759686 49 1 -1.497771 -0.951851 -2.772092 50 1 1.536520 5.185950 1.057174 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.37102 NET REACTION COORDINATE UP TO THIS POINT = 9.38233 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. Point Number 27 in REVERSE 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 May 4 13:32:12 2016, MaxMem= 1073741824 cpu: 1.1 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.246066 1.851754 -0.065178 2 6 0 1.682774 0.822179 0.413106 3 6 0 2.050455 0.660337 1.746825 4 6 0 2.422255 0.161278 -0.567389 5 6 0 3.133510 -0.136562 2.093056 6 6 0 3.513946 -0.621717 -0.224292 7 6 0 3.872971 -0.772758 1.108208 8 8 0 -0.287234 0.729878 -1.333784 9 14 0 -1.140466 -0.654373 -1.364046 10 1 0 -0.930157 1.482718 0.614395 11 6 0 0.619635 3.033426 -1.449299 12 6 0 0.492787 3.278410 1.161167 13 6 0 -0.099572 -2.071927 -0.731044 14 6 0 0.548790 -2.928300 -1.621465 15 6 0 0.194189 -2.193376 0.630797 16 6 0 1.469286 -3.868054 -1.173499 17 6 0 1.114079 -3.125290 1.085334 18 6 0 1.756270 -3.962108 0.180065 19 1 0 0.340767 -2.855693 -2.683956 20 1 0 -0.291930 -1.538278 1.348067 21 1 0 1.964356 -4.522891 -1.879954 22 1 0 1.338611 -3.195394 2.142414 23 1 0 2.479164 -4.687637 0.532054 24 1 0 -0.485852 3.774003 1.210765 25 1 0 0.735071 2.971028 2.177140 26 6 0 1.035946 4.398405 -0.911442 27 6 0 1.503595 4.219212 0.538283 28 1 0 4.718713 -1.392949 1.376963 29 1 0 1.482821 1.135773 2.534457 30 1 0 2.125146 0.242022 -1.605038 31 1 0 1.806708 4.852113 -1.535267 32 1 0 0.175676 5.072213 -0.919492 33 1 0 2.499346 3.762441 0.557119 34 1 0 1.418788 2.543988 -2.008020 35 1 0 -0.239971 3.063025 -2.114049 36 1 0 3.395443 -0.259283 3.136345 37 1 0 4.075246 -1.127507 -0.999508 38 6 0 -2.701504 -0.485763 -0.329675 39 6 0 -3.262038 -1.582115 0.329170 40 6 0 -3.360014 0.743829 -0.222547 41 6 0 -4.430364 -1.457599 1.070971 42 1 0 -2.775791 -2.550206 0.269331 43 6 0 -4.522579 0.878472 0.522490 44 1 0 -2.954958 1.614658 -0.728354 45 6 0 -5.059473 -0.225383 1.172568 46 1 0 -4.846311 -2.321780 1.573826 47 1 0 -5.011690 1.841939 0.595864 48 1 0 -5.966344 -0.124122 1.755525 49 1 0 -1.489506 -0.952211 -2.772520 50 1 0 1.576519 5.180138 1.051206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.831095 0.000000 3 C 2.821108 1.392907 0.000000 4 C 2.801022 1.394630 2.396432 0.000000 5 C 4.116881 2.417861 1.388500 2.769939 0.000000 6 C 4.101514 2.417499 2.769616 1.386574 2.397959 7 C 4.628103 2.797133 2.404820 2.405125 1.386172 8 O 1.775493 2.634592 3.867787 2.872628 4.918886 9 Si 3.144869 3.648172 4.646285 3.740712 5.521463 10 H 1.407660 2.702636 3.292835 3.792293 4.617564 11 C 1.857874 3.080330 4.230131 3.503774 5.377423 12 C 1.897403 2.829971 3.102198 4.053056 4.416319 13 C 3.994761 3.586320 4.269394 3.372476 4.708928 14 C 5.036128 4.414917 5.145745 3.763832 5.317165 15 C 4.104894 3.369993 3.582587 3.456056 3.874054 16 C 5.953221 4.955924 5.419629 4.184618 5.231066 17 C 5.181514 4.044480 3.955420 3.904401 3.745144 18 C 6.011809 4.790524 4.889610 4.243175 4.493454 19 H 5.387674 4.991946 5.909089 4.232560 6.165463 20 H 3.712010 3.216421 3.237234 3.731522 3.775375 21 H 6.847045 5.822988 6.326673 4.886096 6.032546 22 H 5.616121 4.387465 3.940796 4.447984 3.546907 23 H 6.935924 5.568344 5.500935 4.972322 4.855634 24 H 2.420491 3.748662 4.051559 4.966961 5.400995 25 H 2.553408 2.937262 2.693454 4.274778 3.926410 26 C 2.797410 3.868101 4.697740 4.471405 5.830326 27 C 2.747799 3.404057 3.798055 4.305029 4.903745 28 H 5.710730 3.879786 3.387090 3.386716 2.145732 29 H 2.966528 2.153706 1.081023 3.384321 2.130362 30 H 2.914335 2.145969 3.378691 1.082362 3.851756 31 H 3.687671 4.477933 5.329402 4.829039 6.309676 32 H 3.332591 4.702122 5.485316 5.411874 6.704891 33 H 3.019146 3.054941 3.352603 3.773438 4.238336 34 H 2.372573 2.982644 4.248059 2.959674 5.190804 35 H 2.429256 3.886497 5.091691 4.230809 6.270364 36 H 4.962338 3.393939 2.141368 3.852482 1.082645 37 H 4.940809 3.394212 3.852079 2.140111 3.381241 38 C 3.771222 4.635120 5.310981 5.169920 6.327635 39 C 4.924811 5.498986 5.938091 6.012855 6.789989 40 C 3.775722 5.083297 5.758348 5.821762 6.950033 41 C 5.840518 6.557487 6.851529 7.229341 7.746095 42 H 5.349839 5.592179 5.981909 5.922156 6.638636 43 C 4.902307 6.206573 6.689646 7.066323 7.881160 44 H 3.277586 4.841437 5.664927 5.572489 6.935169 45 C 5.830546 6.865280 7.187862 7.691112 8.245008 46 H 6.785059 7.338986 7.515873 7.973859 8.289893 47 H 5.299158 6.774154 7.252227 7.709820 8.514713 48 H 6.768536 7.823464 8.055093 8.708959 9.106120 49 H 4.266630 4.833222 5.962895 4.626482 6.761020 50 H 3.754271 4.405708 4.597510 5.340793 5.637106 6 7 8 9 10 6 C 0.000000 7 C 1.388261 0.000000 8 O 4.184107 5.052578 0.000000 9 Si 4.792041 5.591118 1.626368 0.000000 10 H 4.988196 5.329265 2.185296 2.919866 0.000000 11 C 4.820555 5.622462 2.478323 4.087185 3.010877 12 C 5.124245 5.276401 3.650784 4.950858 2.355470 13 C 3.926503 4.566376 2.872041 1.869120 3.890447 14 C 4.008063 4.811200 3.763504 2.844397 5.161728 15 C 3.771217 3.972343 3.554822 2.851180 3.844229 16 C 3.952256 4.534836 4.924635 4.144256 6.130632 17 C 3.707069 3.625799 4.762156 4.145825 5.063045 18 C 3.796201 3.938760 5.336888 4.660093 6.087008 19 H 4.594526 5.585302 3.882482 2.963448 5.596086 20 H 4.218659 4.241456 3.512388 2.976046 3.173646 21 H 4.512383 5.160951 5.741039 4.987134 7.118098 22 H 4.117911 3.655370 5.489543 4.989776 5.419122 23 H 4.263161 4.195346 6.362686 5.741440 7.050073 24 H 6.113929 6.299436 3.972515 5.164173 2.408952 25 H 5.137785 5.000496 4.288875 5.403811 2.725844 26 C 5.640415 6.234470 3.922661 5.520162 3.833401 27 C 5.296945 5.555045 4.345935 5.861889 3.662969 28 H 2.147156 1.082657 6.075693 6.510653 6.384411 29 H 3.850316 3.374832 4.273304 5.028378 3.103140 30 H 2.140390 3.383249 2.476118 3.394971 3.974933 31 H 5.881848 6.549548 4.627960 6.247923 4.843996 32 H 6.636881 7.207305 4.386548 5.892678 4.057111 33 H 4.567368 4.770595 4.531774 6.037164 4.118483 34 H 4.194408 5.170560 2.579942 4.146565 3.677077 35 H 5.589312 6.481703 2.460615 3.897749 3.227713 36 H 3.382200 2.145933 5.875593 6.401881 5.301473 37 H 1.082517 2.146912 4.753194 5.249800 5.871288 38 C 6.217830 6.735993 2.883526 1.880211 2.811380 39 C 6.866050 7.222902 4.118275 2.868580 3.861635 40 C 7.008284 7.509129 3.267571 2.860836 2.674066 41 C 8.092494 8.331612 5.266254 4.171080 4.594059 42 H 6.597236 6.933186 4.418354 2.989380 4.448586 43 C 8.209384 8.576415 4.626660 4.165011 3.644044 44 H 6.863102 7.462796 2.875088 2.974052 2.433146 45 C 8.695506 8.949431 5.474358 4.687970 4.503379 46 H 8.718792 8.868041 6.209026 5.014442 5.543553 47 H 8.912280 9.275578 5.223094 5.005916 4.097352 48 H 9.697586 9.881895 6.521153 5.770787 5.408076 49 H 5.624698 6.621813 2.518897 1.481329 4.208675 50 H 6.248362 6.380745 5.382059 6.874370 4.488334 11 12 13 14 15 11 C 0.000000 12 C 2.625003 0.000000 13 C 5.205552 5.705914 0.000000 14 C 5.964632 6.802163 1.395205 0.000000 15 C 5.641566 5.505534 1.398448 2.395524 0.000000 16 C 6.959051 7.581303 2.425521 1.389649 2.772345 17 C 6.678220 6.434216 2.425233 2.772204 1.386097 18 C 7.272156 7.415123 2.801260 2.402556 2.402429 19 H 6.023609 7.241222 2.149896 1.085096 3.383450 20 H 5.436605 4.883768 2.155107 3.384832 1.086252 21 H 7.687109 8.501425 3.403970 2.147874 3.855385 22 H 7.226031 6.602151 3.404014 3.855119 2.144464 23 H 8.185256 8.234038 3.884229 3.385152 3.384109 24 H 2.974307 1.098093 6.172093 7.349345 6.033941 25 H 3.628813 1.088755 5.880949 7.018986 5.418007 26 C 1.525049 2.417667 6.571692 7.377130 6.821923 27 C 2.477490 1.514868 6.615117 7.527489 6.545563 28 H 6.662056 6.302905 5.302884 5.360609 4.654972 29 H 4.496275 2.730748 4.843223 5.887341 4.045705 30 H 3.175335 4.419971 3.326800 3.540637 3.828671 31 H 2.173512 3.387283 7.226549 7.881917 7.545261 32 H 2.152777 2.765398 7.151924 8.039912 7.429168 33 H 2.844379 2.150683 6.515642 7.301842 6.386778 34 H 1.091038 3.382396 5.024217 5.554481 5.559282 35 H 1.087056 3.363089 5.319788 6.063065 5.945791 36 H 6.290880 4.984176 5.518832 6.153360 4.501835 37 H 5.427423 6.075742 4.288719 4.008189 4.342416 38 C 4.966711 5.157044 3.073608 4.266043 3.496211 39 C 6.287572 6.198035 3.371225 4.487717 3.522801 40 C 4.752344 4.814856 4.337918 5.542585 4.689108 41 C 7.212735 6.831935 4.730794 5.848431 4.703362 42 H 6.757185 6.741791 2.896835 3.843294 3.013099 43 C 5.913894 5.596562 5.462526 6.693791 5.629910 44 H 3.912847 4.269110 4.663061 5.806235 5.124992 45 C 7.053105 6.565386 5.624418 6.823855 5.636265 46 H 8.227641 7.748444 5.282649 6.299592 5.129565 47 H 6.108531 5.716842 6.419341 7.654454 6.586818 48 H 7.975971 7.324674 6.663030 7.855854 6.595377 49 H 4.699435 6.107498 2.711697 3.063414 3.994732 50 H 3.431694 2.191605 7.653636 8.599195 7.513740 16 17 18 19 20 16 C 0.000000 17 C 2.404204 0.000000 18 C 1.386845 1.390031 0.000000 19 H 2.140073 3.857233 3.380890 0.000000 20 H 3.858501 2.136468 3.381465 4.288717 0.000000 21 H 1.083044 3.386620 2.145100 2.462115 4.941544 22 H 3.385975 1.082934 2.147814 4.940136 2.456763 23 H 2.144873 2.147208 1.082989 4.274516 4.273558 24 H 8.240650 7.083485 8.120152 7.733371 5.317592 25 H 7.651071 6.204900 7.286943 7.598448 4.698503 26 C 8.281956 7.784549 8.462176 7.499801 6.489440 27 C 8.266513 7.375141 8.193056 7.860616 6.085093 28 H 4.815576 4.009918 4.099904 6.147935 5.012834 29 H 6.227953 4.515815 5.621951 6.668427 3.421668 30 H 4.184388 4.427093 4.582289 3.734155 4.211004 31 H 8.734188 8.425334 8.979722 7.929612 7.318127 32 H 9.036942 8.491112 9.237222 8.123564 7.004218 33 H 7.891800 7.045482 7.769362 7.678784 6.042718 34 H 6.466317 6.465478 6.872474 5.547574 5.554707 35 H 7.200420 7.096813 7.655092 5.974385 5.758553 36 H 5.942058 4.198245 5.013721 7.067411 4.293074 37 H 3.785749 4.135967 3.847598 4.446384 4.975145 38 C 5.435754 4.850570 5.675963 4.518254 3.119079 39 C 5.465250 4.701443 5.556079 4.866326 3.140321 40 C 6.745066 6.057899 6.963067 5.719342 4.133761 41 C 6.756760 5.789840 6.733552 6.230396 4.148485 42 H 4.673239 4.015927 4.747738 4.304435 2.890888 43 C 7.829964 6.936773 7.935516 6.919351 4.941725 44 H 7.059194 6.504893 7.356712 5.888142 4.619983 45 C 7.835673 6.821277 7.835977 7.138200 4.948127 46 H 7.058720 6.034111 6.944589 6.731979 4.626795 47 H 8.816900 7.901772 8.925533 7.840520 5.853872 48 H 8.825236 7.719362 8.766468 8.182304 5.862152 49 H 4.451231 5.136532 5.320930 2.642155 4.330923 50 H 9.318292 8.318362 9.185415 8.947239 6.979709 21 22 23 24 25 21 H 0.000000 22 H 4.281735 0.000000 23 H 2.471832 2.474047 0.000000 24 H 9.186648 7.264236 8.991736 0.000000 25 H 8.609876 6.195984 8.025168 1.751943 0.000000 26 C 9.021611 8.190447 9.312503 2.685053 3.415739 27 C 9.082100 7.587940 8.960119 2.146706 2.198738 28 H 5.290608 3.906382 4.072398 7.335701 5.962716 29 H 7.193009 4.351264 6.238142 3.547970 2.013694 30 H 4.775545 5.145665 5.384611 5.217370 4.866689 31 H 9.382662 8.860408 9.784316 3.736154 4.297541 32 H 9.807542 8.892750 10.132508 2.580884 3.783786 33 H 8.652875 7.229933 8.450139 3.055944 2.522592 34 H 7.089063 7.083293 7.737750 3.937153 4.262089 35 H 7.903162 7.731572 8.629503 3.408862 4.401532 36 H 6.737182 3.720108 5.218450 5.919435 4.293316 37 H 4.093858 4.651560 4.191383 7.050796 6.168132 38 C 6.361762 5.456726 6.725894 5.042586 5.481202 39 C 6.390898 5.201585 6.530454 6.096919 6.334271 40 C 7.670348 6.571727 8.010383 4.415557 5.242960 41 C 7.680912 6.119558 7.646251 6.553501 6.893335 42 H 5.565959 4.566509 5.679101 6.791593 6.815417 43 C 8.776490 7.319432 8.944611 5.015276 5.895723 44 H 7.949549 7.057807 8.416485 3.810438 4.888553 45 C 8.781835 7.120185 8.783679 6.075735 6.693501 46 H 7.947242 6.272141 7.768214 7.503598 7.715545 47 H 9.762476 8.251840 9.937421 4.959252 6.066345 48 H 9.770458 7.933773 9.677249 6.747439 7.393692 49 H 5.047335 6.098089 6.373693 6.261867 6.696244 50 H 10.143514 8.449666 9.922563 2.501210 2.618383 26 27 28 29 30 26 C 0.000000 27 C 1.533788 0.000000 28 H 7.234593 6.522018 0.000000 29 H 4.766411 3.673246 4.266758 0.000000 30 H 4.352350 4.560503 4.276920 4.283316 0.000000 31 H 1.090451 2.189075 7.480752 5.520755 4.621602 32 H 1.092770 2.148508 8.228682 5.397587 5.253680 33 H 2.168561 1.095680 5.672369 3.441303 4.148288 34 H 2.188130 3.049136 6.151998 4.756182 2.441389 35 H 2.203967 3.378115 7.525385 5.318921 3.716306 36 H 6.606501 5.512344 2.476220 2.442657 4.934134 37 H 6.307202 6.129078 2.476312 4.932749 2.458692 38 C 6.177547 6.369694 7.667805 5.323647 5.045075 39 C 7.468494 7.510685 8.051462 5.896092 6.007528 40 C 5.758034 6.025930 8.508236 5.586389 5.678915 41 C 8.252471 8.229326 9.154421 6.620660 7.281789 42 H 8.012912 8.013146 7.663791 6.070669 5.943820 43 C 6.733743 6.890252 9.554630 6.338695 7.008830 44 H 4.869300 5.316649 8.506661 5.528937 5.334806 45 C 7.929480 7.951768 9.849767 6.819759 7.717015 46 H 9.270296 9.174870 9.612033 7.275672 8.079572 47 H 6.736571 6.935682 10.283743 6.814360 7.637941 48 H 8.752030 8.726180 10.766786 7.595007 8.769245 49 H 6.202468 6.831083 7.480270 6.431050 3.981824 50 H 2.180667 1.091689 7.292802 4.308793 5.633969 31 32 33 34 35 31 H 0.000000 32 H 1.757239 0.000000 33 H 2.458701 3.048823 0.000000 34 H 2.387764 3.020289 3.038449 0.000000 35 H 2.779338 2.374146 3.889496 1.741300 0.000000 36 H 7.104534 7.432467 4.861035 6.183040 7.198653 37 H 6.417878 7.324587 5.368253 4.642600 6.117505 38 C 7.090159 6.286267 6.773661 5.382662 4.673011 39 C 8.400453 7.593229 7.861920 6.663131 6.056363 40 C 6.730248 5.632206 6.637167 5.409753 4.323322 41 C 9.246946 8.235047 8.691015 7.726931 6.938284 42 H 8.891018 8.259887 8.231610 6.980805 6.604487 43 C 7.751391 6.460680 7.591173 6.669128 5.483096 44 H 5.814265 4.668200 6.001236 4.650898 3.374769 45 C 8.958671 7.736151 8.568387 7.730034 6.696498 46 H 10.266152 9.279447 9.592190 8.703838 7.988424 47 H 7.751995 6.296010 7.752773 6.973101 5.621742 48 H 9.798600 8.478327 9.391988 8.707655 7.610706 49 H 6.788667 6.519220 7.016080 4.611512 4.256412 50 H 2.617333 2.420260 1.762270 4.041414 4.219081 36 37 38 39 40 36 H 0.000000 37 H 4.280330 0.000000 38 C 7.016934 6.839946 0.000000 39 C 7.345214 7.470462 1.396518 0.000000 40 C 7.610820 7.706404 1.398931 2.392490 0.000000 41 C 8.181992 8.760208 2.428009 1.389517 2.768596 42 H 7.179988 7.111311 2.150873 1.084996 3.381410 43 C 8.415569 8.958964 2.429740 2.771430 1.387360 44 H 7.666495 7.550944 2.152894 3.381126 1.085474 45 C 8.680045 9.432648 2.807944 2.404749 2.402891 46 H 8.638395 9.361759 3.405065 2.146204 3.851493 47 H 9.030452 9.692019 3.407606 3.854421 2.145618 48 H 9.464036 10.460904 3.890760 3.387255 3.385124 49 H 7.697893 5.843011 2.766587 3.627551 3.588552 50 H 6.102752 7.087697 7.232617 8.346319 6.758153 41 42 43 44 45 41 C 0.000000 42 H 2.138698 0.000000 43 C 2.401366 3.856318 0.000000 44 H 3.853979 4.286441 2.136356 0.000000 45 C 1.387248 3.381692 1.389011 3.380568 0.000000 46 H 1.082906 2.457832 3.384039 4.936882 2.145070 47 H 3.383876 4.939313 1.082997 2.456697 2.146787 48 H 2.146161 4.274843 2.147097 4.273343 1.082823 49 H 4.865848 3.668920 4.838183 3.593741 5.369978 50 H 8.952239 8.905737 7.482170 6.034381 8.559835 46 47 48 49 50 46 H 0.000000 47 H 4.280224 0.000000 48 H 2.473295 2.474181 0.000000 49 H 5.659910 5.617745 6.421136 0.000000 50 H 9.889623 7.399690 9.248028 7.850292 0.000000 Symmetry turned off by external request. Stoichiometry C22H25OPSi Framework group C1[X(C22H25OPSi)] Deg. of freedom 144 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2246795 0.1991861 0.1286449 Leave Link 202 at Wed May 4 13:32:13 2016, MaxMem= 1073741824 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. 937 basis functions, 1511 primitive gaussians, 1062 cartesian basis functions 97 alpha electrons 97 beta electrons nuclear repulsion energy 2552.2596643091 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= 50 NActive= 50 NUniq= 50 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= -0.0044182377 Hartrees. Nuclear repulsion after empirical dispersion term = 2552.2552460714 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= 50. 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 : 1,4-Dioxane, Eps= 2.079130 Eps(inf)= 1.922800 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 50 GePol: Total number of spheres = 50 GePol: Number of exposed spheres = 49 ( 98.00%) GePol: Number of points = 3773 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 = 229 GePol: Fraction of low-weight points (<1% of avg) = 6.07% GePol: Cavity surface area = 409.170 Ang**2 GePol: Cavity volume = 526.316 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0092681476 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2552.2459779238 Hartrees. Leave Link 301 at Wed May 4 13:32:14 2016, MaxMem= 1073741824 cpu: 0.5 (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= 72010 NPrTT= 221433 LenC2= 62566 LenP2D= 133605. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 937 RedAO= T EigKep= 5.81D-06 NBF= 937 NBsUse= 937 1.00D-06 EigRej= -1.00D+00 NBFU= 937 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= 1041 1041 1041 1042 1042 MxSgAt= 50 MxSgA2= 50. Leave Link 302 at Wed May 4 13:32:18 2016, MaxMem= 1073741824 cpu: 18.9 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed May 4 13:32:19 2016, MaxMem= 1073741824 cpu: 1.1 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "red1_m1IRC2r_H25C22OSiP_m062xdef2tzvp_373diosmd.chk" B after Tr= 0.000173 0.000026 -0.000134 Rot= 1.000000 0.000016 -0.000031 0.000041 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= -1558.87072326001 Leave Link 401 at Wed May 4 13:32:44 2016, MaxMem= 1073741824 cpu: 99.9 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 3402318 IEndB= 3402318 NGot= 1073741824 MDV= 1071472637 LenX= 1071472637 LenY= 1070343731 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= 42706587. Iteration 1 A*A^-1 deviation from unit magnitude is 8.99D-15 for 2808. Iteration 1 A*A^-1 deviation from orthogonality is 1.08D-14 for 2901 715. Iteration 1 A^-1*A deviation from unit magnitude is 1.12D-14 for 1982. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-13 for 2579 2369. E= -1559.45225357796 DIIS: error= 3.52D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1559.45225357796 IErMin= 1 ErrMin= 3.52D-04 ErrMax= 3.52D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.79D-04 BMatP= 2.79D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.52D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.693 Goal= None Shift= 0.000 RMSDP=3.65D-05 MaxDP=1.73D-03 OVMax= 4.39D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 3.65D-05 CP: 1.00D+00 E= -1559.45263273541 Delta-E= -0.000379157451 Rises=F Damp=F DIIS: error= 6.95D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1559.45263273541 IErMin= 2 ErrMin= 6.95D-05 ErrMax= 6.95D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.71D-06 BMatP= 2.79D-04 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= 0.288 Goal= None Shift= 0.000 RMSDP=7.06D-06 MaxDP=3.44D-04 DE=-3.79D-04 OVMax= 1.53D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 6.19D-06 CP: 1.00D+00 1.09D+00 E= -1559.45265077817 Delta-E= -0.000018042759 Rises=F Damp=F DIIS: error= 2.47D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1559.45265077817 IErMin= 3 ErrMin= 2.47D-05 ErrMax= 2.47D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.76D-06 BMatP= 7.71D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.483D-01 0.344D+00 0.704D+00 Coeff: -0.483D-01 0.344D+00 0.704D+00 Gap= 0.288 Goal= None Shift= 0.000 RMSDP=2.53D-06 MaxDP=1.62D-04 DE=-1.80D-05 OVMax= 3.20D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 2.39D-06 CP: 1.00D+00 1.11D+00 9.02D-01 E= -1559.45265244353 Delta-E= -0.000001665357 Rises=F Damp=F DIIS: error= 1.66D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1559.45265244353 IErMin= 4 ErrMin= 1.66D-05 ErrMax= 1.66D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.76D-07 BMatP= 1.76D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.327D-03-0.648D-01 0.327D+00 0.738D+00 Coeff: -0.327D-03-0.648D-01 0.327D+00 0.738D+00 Gap= 0.288 Goal= None Shift= 0.000 RMSDP=1.20D-06 MaxDP=6.24D-05 DE=-1.67D-06 OVMax= 2.40D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 8.14D-07 CP: 1.00D+00 1.11D+00 1.04D+00 9.17D-01 E= -1559.45265298838 Delta-E= -0.000000544855 Rises=F Damp=F DIIS: error= 8.32D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1559.45265298838 IErMin= 5 ErrMin= 8.32D-06 ErrMax= 8.32D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.79D-08 BMatP= 4.76D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.263D-02-0.527D-01 0.119D+00 0.366D+00 0.565D+00 Coeff: 0.263D-02-0.527D-01 0.119D+00 0.366D+00 0.565D+00 Gap= 0.288 Goal= None Shift= 0.000 RMSDP=3.69D-07 MaxDP=1.48D-05 DE=-5.45D-07 OVMax= 6.02D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 2.83D-07 CP: 1.00D+00 1.11D+00 1.06D+00 9.90D-01 8.57D-01 E= -1559.45265304216 Delta-E= -0.000000053778 Rises=F Damp=F DIIS: error= 1.98D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1559.45265304216 IErMin= 6 ErrMin= 1.98D-06 ErrMax= 1.98D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.39D-09 BMatP= 4.79D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.122D-02-0.124D-01-0.583D-02 0.336D-01 0.240D+00 0.744D+00 Coeff: 0.122D-02-0.124D-01-0.583D-02 0.336D-01 0.240D+00 0.744D+00 Gap= 0.288 Goal= None Shift= 0.000 RMSDP=1.63D-07 MaxDP=9.40D-06 DE=-5.38D-08 OVMax= 2.76D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 9.50D-08 CP: 1.00D+00 1.11D+00 1.07D+00 1.01D+00 9.70D-01 CP: 9.92D-01 E= -1559.45265304803 Delta-E= -0.000000005869 Rises=F Damp=F DIIS: error= 3.61D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1559.45265304803 IErMin= 7 ErrMin= 3.61D-07 ErrMax= 3.61D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.77D-10 BMatP= 4.39D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.863D-04 0.204D-02-0.147D-01-0.275D-01 0.128D-01 0.209D+00 Coeff-Com: 0.818D+00 Coeff: 0.863D-04 0.204D-02-0.147D-01-0.275D-01 0.128D-01 0.209D+00 Coeff: 0.818D+00 Gap= 0.288 Goal= None Shift= 0.000 RMSDP=6.41D-08 MaxDP=4.43D-06 DE=-5.87D-09 OVMax= 1.15D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 3.32D-08 CP: 1.00D+00 1.11D+00 1.07D+00 1.02D+00 1.00D+00 CP: 1.10D+00 1.04D+00 E= -1559.45265304844 Delta-E= -0.000000000416 Rises=F Damp=F DIIS: error= 3.79D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1559.45265304844 IErMin= 7 ErrMin= 3.61D-07 ErrMax= 3.79D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.91D-11 BMatP= 2.77D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.101D-03 0.264D-02-0.711D-02-0.183D-01-0.226D-01 0.177D-01 Coeff-Com: 0.439D+00 0.589D+00 Coeff: -0.101D-03 0.264D-02-0.711D-02-0.183D-01-0.226D-01 0.177D-01 Coeff: 0.439D+00 0.589D+00 Gap= 0.288 Goal= None Shift= 0.000 RMSDP=1.90D-08 MaxDP=1.24D-06 DE=-4.16D-10 OVMax= 3.63D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.07D-08 CP: 1.00D+00 1.11D+00 1.07D+00 1.03D+00 1.01D+00 CP: 1.11D+00 1.14D+00 9.38D-01 E= -1559.45265304842 Delta-E= 0.000000000020 Rises=F Damp=F DIIS: error= 5.23D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -1559.45265304844 IErMin= 9 ErrMin= 5.23D-08 ErrMax= 5.23D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.07D-12 BMatP= 9.91D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.430D-04 0.766D-03-0.127D-02-0.397D-02-0.942D-02-0.132D-01 Coeff-Com: 0.857D-01 0.209D+00 0.733D+00 Coeff: -0.430D-04 0.766D-03-0.127D-02-0.397D-02-0.942D-02-0.132D-01 Coeff: 0.857D-01 0.209D+00 0.733D+00 Gap= 0.288 Goal= None Shift= 0.000 RMSDP=5.92D-09 MaxDP=3.78D-07 DE= 2.00D-11 OVMax= 9.82D-07 Error on total polarization charges = 0.01177 SCF Done: E(RM062X) = -1559.45265305 A.U. after 9 cycles NFock= 9 Conv=0.59D-08 -V/T= 2.0037 KE= 1.553655438433D+03 PE=-8.762986639322D+03 EE= 3.097632569917D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.82 (included in total energy above) Leave Link 502 at Wed May 4 14:53:20 2016, MaxMem= 1073741824 cpu: 19324.3 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Wed May 4 14:53:20 2016, MaxMem= 1073741824 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: 1 937 NBasis= 937 NAE= 97 NBE= 97 NFC= 0 NFV= 0 NROrb= 937 NOA= 97 NOB= 97 NVA= 840 NVB= 840 **** Warning!!: The largest alpha MO coefficient is 0.39961499D+02 Leave Link 801 at Wed May 4 14:53:21 2016, MaxMem= 1073741824 cpu: 0.1 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Wed May 4 14:53:21 2016, MaxMem= 1073741824 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 May 4 14:53:21 2016, MaxMem= 1073741824 cpu: 1.3 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Wed May 4 14:53:21 2016, MaxMem= 1073741824 cpu: 0.1 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Wed May 4 14:53:21 2016, MaxMem= 1073741824 cpu: 0.1 (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= 72010 NPrTT= 221433 LenC2= 62566 LenP2D= 133605. 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 = 272 Leave Link 701 at Wed May 4 14:54:20 2016, MaxMem= 1073741824 cpu: 233.5 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed May 4 14:54:20 2016, MaxMem= 1073741824 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 May 4 15:14:52 2016, MaxMem= 1073741824 cpu: 4925.1 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 5.94242689D-01 2.59253260D-01 6.37951024D-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 -0.000412714 0.000967682 0.000639109 2 6 -0.000252379 0.000107070 0.000064104 3 6 -0.000336190 -0.000169668 0.000022510 4 6 -0.000253118 0.000313098 -0.000050864 5 6 -0.000335218 -0.000249197 -0.000099440 6 6 -0.000245418 0.000232539 -0.000161636 7 6 -0.000305287 -0.000018395 -0.000203738 8 8 -0.000218674 0.000181476 0.000416960 9 14 0.000387949 -0.000091569 0.000127566 10 1 0.000087114 0.000081068 -0.000021595 11 6 -0.000573451 0.000557540 0.000863811 12 6 0.000712482 0.000304004 0.000181337 13 6 0.000190915 -0.000058764 0.000042142 14 6 0.000120643 -0.000137918 0.000063998 15 6 0.000130482 -0.000105971 0.000050958 16 6 -0.000001837 -0.000235751 0.000087648 17 6 0.000009373 -0.000203864 0.000073793 18 6 -0.000047753 -0.000274488 0.000101535 19 1 0.000011546 -0.000006480 0.000004099 20 1 0.000013809 -0.000003296 0.000001229 21 1 -0.000006228 -0.000018651 0.000007044 22 1 -0.000003214 -0.000016460 0.000005587 23 1 -0.000013830 -0.000023749 0.000006925 24 1 0.000233565 0.000004875 0.000021614 25 1 0.000066828 -0.000002853 -0.000075450 26 6 0.000144720 0.000321433 0.000088648 27 6 0.001031476 -0.000089040 -0.000372349 28 1 -0.000024207 -0.000004386 -0.000021865 29 1 -0.000025705 -0.000019000 -0.000005156 30 1 -0.000008882 0.000037217 0.000008521 31 1 -0.000122475 -0.000020896 0.000032291 32 1 0.000174178 -0.000045105 0.000049497 33 1 -0.000329356 0.000106375 -0.000059621 34 1 0.000256110 -0.000303191 -0.000522038 35 1 -0.000453465 0.000072571 -0.000206155 36 1 -0.000031825 -0.000035747 -0.000029031 37 1 -0.000020448 0.000035544 -0.000004329 38 6 0.000041338 -0.000205191 -0.000093053 39 6 0.000175234 -0.000100811 0.000134193 40 6 -0.000030726 -0.000265217 -0.000401534 41 6 0.000129923 -0.000014020 0.000124125 42 1 0.000009071 0.000019052 0.000026130 43 6 -0.000079536 -0.000185911 -0.000423960 44 1 -0.000009415 -0.000045924 -0.000032529 45 6 0.000063316 -0.000073503 -0.000186315 46 1 0.000021640 0.000026872 0.000014431 47 1 -0.000002741 -0.000041178 -0.000046566 48 1 0.000002259 -0.000001873 -0.000014342 49 1 0.000030074 0.000006537 0.000006670 50 1 0.000100044 -0.000306885 -0.000234909 ------------------------------------------------------------------- Cartesian Forces: Max 0.001031476 RMS 0.000234104 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Wed May 4 15:14:52 2016, MaxMem= 1073741824 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 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 0.246066 1.851754 -0.065178 2 6 1.682774 0.822179 0.413106 3 6 2.050455 0.660337 1.746825 4 6 2.422255 0.161278 -0.567389 5 6 3.133510 -0.136562 2.093056 6 6 3.513946 -0.621717 -0.224292 7 6 3.872971 -0.772758 1.108208 8 8 -0.287234 0.729878 -1.333784 9 14 -1.140466 -0.654373 -1.364046 10 1 -0.930157 1.482718 0.614395 11 6 0.619635 3.033426 -1.449299 12 6 0.492787 3.278410 1.161167 13 6 -0.099572 -2.071927 -0.731044 14 6 0.548790 -2.928300 -1.621465 15 6 0.194189 -2.193376 0.630797 16 6 1.469286 -3.868054 -1.173499 17 6 1.114079 -3.125290 1.085334 18 6 1.756270 -3.962108 0.180065 19 1 0.340767 -2.855693 -2.683956 20 1 -0.291930 -1.538278 1.348067 21 1 1.964356 -4.522891 -1.879954 22 1 1.338611 -3.195394 2.142414 23 1 2.479164 -4.687637 0.532054 24 1 -0.485852 3.774003 1.210765 25 1 0.735071 2.971028 2.177140 26 6 1.035946 4.398405 -0.911442 27 6 1.503595 4.219212 0.538283 28 1 4.718713 -1.392949 1.376963 29 1 1.482821 1.135773 2.534457 30 1 2.125146 0.242022 -1.605038 31 1 1.806708 4.852113 -1.535267 32 1 0.175676 5.072213 -0.919492 33 1 2.499346 3.762441 0.557119 34 1 1.418788 2.543988 -2.008020 35 1 -0.239971 3.063025 -2.114049 36 1 3.395443 -0.259283 3.136345 37 1 4.075246 -1.127507 -0.999508 38 6 -2.701504 -0.485763 -0.329675 39 6 -3.262038 -1.582115 0.329170 40 6 -3.360014 0.743829 -0.222547 41 6 -4.430364 -1.457599 1.070971 42 1 -2.775791 -2.550206 0.269331 43 6 -4.522579 0.878472 0.522490 44 1 -2.954958 1.614658 -0.728354 45 6 -5.059473 -0.225383 1.172568 46 1 -4.846311 -2.321780 1.573826 47 1 -5.011690 1.841939 0.595864 48 1 -5.966344 -0.124122 1.755525 49 1 -1.489506 -0.952211 -2.772520 50 1 1.576519 5.180138 1.051206 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.37038 NET REACTION COORDINATE UP TO THIS POINT = 9.75271 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. Point Number 28 in REVERSE 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 May 4 15:14:53 2016, MaxMem= 1073741824 cpu: 1.1 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.244057 1.859365 -0.060565 2 6 0 1.678075 0.825149 0.414047 3 6 0 2.043414 0.656328 1.747578 4 6 0 2.417948 0.168515 -0.568765 5 6 0 3.125639 -0.142658 2.091185 6 6 0 3.508884 -0.616524 -0.228137 7 6 0 3.866312 -0.773884 1.104006 8 8 0 -0.291265 0.733405 -1.326543 9 14 0 -1.136776 -0.654934 -1.362470 10 1 0 -0.934334 1.499789 0.618022 11 6 0 0.602106 3.040901 -1.447204 12 6 0 0.508432 3.284374 1.163927 13 6 0 -0.095134 -2.072652 -0.730054 14 6 0 0.551490 -2.930878 -1.620046 15 6 0 0.197352 -2.195344 0.631970 16 6 0 1.469122 -3.873238 -1.171550 17 6 0 1.114333 -3.129869 1.087062 18 6 0 1.754944 -3.968323 0.182189 19 1 0 0.344292 -2.857728 -2.682655 20 1 0 -0.287562 -1.539097 1.349000 21 1 0 1.962815 -4.529368 -1.877772 22 1 0 1.337767 -3.200801 2.144324 23 1 0 2.475488 -4.695986 0.534604 24 1 0 -0.465004 3.788478 1.222006 25 1 0 0.758587 2.975893 2.177453 26 6 0 1.041584 4.401120 -0.912731 27 6 0 1.521698 4.216165 0.531169 28 1 0 4.711609 -1.395543 1.370737 29 1 0 1.474393 1.127582 2.536760 30 1 0 2.122045 0.254449 -1.606309 31 1 0 1.810316 4.846580 -1.544602 32 1 0 0.189380 5.084998 -0.910810 33 1 0 2.512315 3.751029 0.540862 34 1 0 1.380476 2.543920 -2.036721 35 1 0 -0.278255 3.081847 -2.090207 36 1 0 3.385980 -0.271157 3.134184 37 1 0 4.071014 -1.118723 -1.005066 38 6 0 -2.700196 -0.490608 -0.331666 39 6 0 -3.258500 -1.584720 0.332571 40 6 0 -3.361100 0.738235 -0.231139 41 6 0 -4.427140 -1.458573 1.073589 42 1 0 -2.770200 -2.552062 0.277785 43 6 0 -4.524235 0.874421 0.512681 44 1 0 -2.957246 1.607064 -0.741306 45 6 0 -5.058823 -0.227112 1.168502 46 1 0 -4.841406 -2.320827 1.581099 47 1 0 -5.015466 1.837192 0.580798 48 1 0 -5.966011 -0.124701 1.750769 49 1 0 -1.480974 -0.951542 -2.772502 50 1 0 1.608108 5.175547 1.042797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.830647 0.000000 3 C 2.820349 1.392938 0.000000 4 C 2.800544 1.394454 2.396598 0.000000 5 C 4.116022 2.417619 1.388400 2.770016 0.000000 6 C 4.100879 2.417164 2.769693 1.386526 2.398058 7 C 4.627198 2.796665 2.404713 2.405003 1.386205 8 O 1.776811 2.629900 3.860944 2.869349 4.911576 9 Si 3.150136 3.642808 4.637393 3.734180 5.509840 10 H 1.406549 2.705814 3.294588 3.797177 4.620738 11 C 1.856608 3.087316 4.239126 3.509920 5.387343 12 C 1.897346 2.824565 3.098943 4.044385 4.410683 13 C 4.003001 3.584758 4.261381 3.371116 4.696556 14 C 5.047071 4.417518 5.141475 3.767637 5.307885 15 C 4.113690 3.370966 3.575549 3.458416 3.862342 16 C 5.966391 4.963127 5.419233 4.195162 5.225582 17 C 5.192965 4.051287 3.954081 3.914143 3.738588 18 C 6.025252 4.799692 4.890915 4.256399 4.489853 19 H 5.397812 4.993208 5.904453 4.233996 6.156057 20 H 3.717396 3.213647 3.226795 3.730087 3.761758 21 H 6.860924 5.831326 6.327803 4.898035 6.028930 22 H 5.626990 4.395219 3.941166 4.458692 3.542816 23 H 6.950262 5.579726 5.505021 4.988397 4.855763 24 H 2.422650 3.745251 4.047067 4.962097 5.394629 25 H 2.553449 2.929293 2.686254 4.263399 3.916087 26 C 2.796919 3.866914 4.701529 4.464038 5.832042 27 C 2.745364 3.396639 3.797931 4.289125 4.899553 28 H 5.709822 3.879311 3.386952 3.386565 2.145708 29 H 2.965692 2.153802 1.081053 3.384434 2.130413 30 H 2.914091 2.145845 3.378794 1.082331 3.851799 31 H 3.684968 4.475008 5.333948 4.817237 6.312014 32 H 3.336257 4.702953 5.487949 5.408818 6.705369 33 H 3.014150 3.045129 3.354580 3.751612 4.235619 34 H 2.380181 3.008156 4.280586 2.978892 5.225219 35 H 2.426256 3.897589 5.099204 4.251094 6.282353 36 H 4.961575 3.393814 2.141352 3.852562 1.082653 37 H 4.940313 3.393917 3.852143 2.140085 3.381302 38 C 3.776836 4.632123 5.304767 5.165855 6.319147 39 C 4.927898 5.493986 5.927464 6.009018 6.777130 40 C 3.779309 5.081053 5.755936 5.816869 6.946001 41 C 5.840813 6.551643 6.840697 7.224955 7.733795 42 H 5.353589 5.586705 5.968663 5.919043 6.622277 43 C 4.902584 6.203290 6.686295 7.061284 7.876972 44 H 3.282591 4.840706 5.666131 5.567038 6.934408 45 C 5.829625 6.860194 7.180360 7.686139 8.236740 46 H 6.784614 7.332313 7.502794 7.969753 8.275168 47 H 5.298529 6.771671 7.251455 7.704649 8.513440 48 H 6.766268 7.817998 8.047416 8.703849 9.098038 49 H 4.269840 4.826004 5.952955 4.616554 6.747638 50 H 3.751680 4.396155 4.594514 5.321968 5.628972 6 7 8 9 10 6 C 0.000000 7 C 1.388209 0.000000 8 O 4.179705 5.046280 0.000000 9 Si 4.782294 5.579296 1.625935 0.000000 10 H 4.993691 5.334039 2.186827 2.933626 0.000000 11 C 4.828275 5.631723 2.477340 4.085351 3.000139 12 C 5.114446 5.267676 3.653682 4.960598 2.358883 13 C 3.919333 4.554517 2.875451 1.869463 3.909462 14 C 4.004975 4.802200 3.771385 2.845435 5.181450 15 C 3.768116 3.962907 3.556977 2.851412 3.864571 16 C 3.956873 4.531078 4.933979 4.145435 6.152121 17 C 3.712213 3.622753 4.767188 4.146444 5.084365 18 C 3.805158 3.938535 5.345044 4.661176 6.109208 19 H 4.589368 5.575467 3.890913 2.964582 5.614028 20 H 4.213253 4.230868 3.510385 2.975731 3.191781 21 H 4.519067 5.159260 5.751653 4.988410 7.139551 22 H 4.125628 3.655917 5.493509 4.990231 5.439447 23 H 4.276879 4.200178 6.371584 5.742599 7.072586 24 H 6.107270 6.292009 3.982306 5.184082 2.413123 25 H 5.124106 4.987091 4.290563 5.413535 2.734354 26 C 5.633204 6.231130 3.924266 5.523694 3.829514 27 C 5.280184 5.543099 4.343679 5.863528 3.663105 28 H 2.147048 1.082650 6.069307 6.497886 6.389538 29 H 3.850418 3.374854 4.265915 5.019917 3.101944 30 H 2.140391 3.383156 2.476234 3.392101 3.979947 31 H 5.870581 6.544606 4.624111 6.243812 4.838498 32 H 6.632684 7.204569 4.397751 5.908427 4.056326 33 H 4.545331 4.756604 4.522535 6.029183 4.117454 34 H 4.217761 5.201094 2.564574 4.125996 3.673720 35 H 5.611388 6.499777 2.469521 3.902589 3.204349 36 H 3.382246 2.145944 5.867654 6.389249 5.304002 37 H 1.082502 2.146858 4.750074 5.240602 5.877459 38 C 6.211219 6.727587 2.879398 1.879852 2.825218 39 C 6.859247 7.212178 4.114710 2.870432 3.872650 40 C 7.002289 7.503639 3.259419 2.858049 2.681460 41 C 8.086038 8.321723 5.260309 4.172135 4.599906 42 H 6.590080 6.920105 4.417384 2.992926 4.461352 43 C 8.203824 8.571339 4.617430 4.162932 3.645486 44 H 6.857005 7.458890 2.865875 2.969275 2.439560 45 C 8.689525 8.942101 5.466027 4.687356 4.505178 46 H 8.712366 8.856918 6.203748 5.016381 5.548858 47 H 8.907280 9.272402 5.212903 5.003121 4.095224 48 H 9.691831 9.874934 6.512213 5.770174 5.407388 49 H 5.611124 6.606992 2.518978 1.481431 4.219418 50 H 6.227063 6.363880 5.380894 6.878533 4.489504 11 12 13 14 15 11 C 0.000000 12 C 2.624129 0.000000 13 C 5.210458 5.713945 0.000000 14 C 5.974494 6.810412 1.395263 0.000000 15 C 5.648455 5.514259 1.398467 2.395412 0.000000 16 C 6.973738 7.590045 2.425681 1.389691 2.772258 17 C 6.690537 6.443255 2.425372 2.772152 1.386110 18 C 7.287879 7.424231 2.801526 2.402634 2.402468 19 H 6.032133 7.249037 2.149905 1.085090 3.383354 20 H 5.439360 4.892211 2.155034 3.384715 1.086247 21 H 7.703629 8.510095 3.404095 2.147890 3.855299 22 H 7.238723 6.611087 3.404111 3.855071 2.144459 23 H 8.203447 8.243270 3.884500 3.385247 3.384169 24 H 2.970232 1.097758 6.188714 7.366156 6.049213 25 H 3.628615 1.088565 5.888144 7.025228 5.426343 26 C 1.526105 2.417411 6.575349 7.382322 6.827310 27 C 2.478075 1.515033 6.614684 7.526570 6.547633 28 H 6.671644 6.293733 5.289288 5.348704 4.643702 29 H 4.504847 2.733039 4.834975 5.882336 4.037436 30 H 3.178026 4.411168 3.331531 3.551498 3.836121 31 H 2.174795 3.386963 7.222880 7.879035 7.545052 32 H 2.153228 2.765605 7.165582 8.055333 7.442016 33 H 2.847031 2.149773 6.506095 7.291244 6.381748 34 H 1.095619 3.398953 5.019715 5.552860 5.566176 35 H 1.090946 3.353994 5.334080 6.087889 5.956945 36 H 6.301492 4.980361 5.504169 6.140941 4.486749 37 H 5.434269 6.064963 4.282802 4.006140 4.340997 38 C 4.961973 5.175189 3.073748 4.264774 3.497214 39 C 6.282375 6.212004 3.372556 4.487859 3.522132 40 C 4.742160 4.837593 4.337803 5.540740 4.691846 41 C 7.203678 6.845697 4.732494 5.848940 4.703592 42 H 6.754944 6.752678 2.898543 3.844332 3.009827 43 C 5.900352 5.617804 5.463201 6.692668 5.633034 44 H 3.901688 4.295835 4.661773 5.803131 5.127932 45 C 7.040451 6.582164 5.625722 6.823633 5.638190 46 H 8.218915 7.759708 5.284895 6.301016 5.128905 47 H 6.092522 5.740019 6.419881 7.653051 6.590708 48 H 7.961672 7.340612 6.664547 7.855879 6.597447 49 H 4.694171 6.115242 2.710910 3.062162 3.994277 50 H 3.430576 2.191004 7.653784 8.597750 7.515919 16 17 18 19 20 16 C 0.000000 17 C 2.404122 0.000000 18 C 1.386847 1.390030 0.000000 19 H 2.140081 3.857174 3.380932 0.000000 20 H 3.858410 2.136464 3.381482 4.288621 0.000000 21 H 1.083046 3.386556 2.145092 2.462080 4.941455 22 H 3.385919 1.082939 2.147813 4.940083 2.456725 23 H 2.144912 2.147249 1.082993 4.274570 4.273598 24 H 8.256625 7.097608 8.134946 7.750703 5.332041 25 H 7.657107 6.212555 7.293555 7.604172 4.708067 26 C 8.289438 7.792320 8.470850 7.503980 6.493706 27 C 8.266829 7.378291 8.195245 7.858430 6.088129 28 H 4.807902 4.003593 4.095572 6.135262 5.001279 29 H 6.225736 4.511890 5.620584 6.663492 3.409756 30 H 4.201562 4.441097 4.600575 3.742268 4.213889 31 H 8.734462 8.428155 8.982616 7.924693 7.317847 32 H 9.052940 8.504767 9.252473 8.139430 7.015186 33 H 7.883531 7.042688 7.764706 7.665968 6.039688 34 H 6.475825 6.482341 6.890073 5.537934 5.560259 35 H 7.229832 7.114756 7.681314 6.001426 5.760325 36 H 5.932005 4.186087 5.004357 7.055341 4.276619 37 H 3.792745 4.142906 3.859271 4.441498 4.971471 38 C 5.434226 4.850682 5.675106 4.516560 3.121661 39 C 5.463525 4.698767 5.553270 4.867468 3.140331 40 C 6.743968 6.060477 6.963938 5.715838 4.138805 41 C 6.755528 5.788033 6.731389 6.231658 4.149510 42 H 4.670967 4.009786 4.742559 4.307865 2.887401 43 C 7.829255 6.939575 7.936592 6.916767 4.947109 44 H 7.057731 6.508396 7.358161 5.882462 4.625464 45 C 7.834804 6.822059 7.835618 7.137591 4.951647 46 H 7.057607 6.030708 6.941399 6.734933 4.626279 47 H 8.816440 7.905847 8.927561 7.837053 5.860249 48 H 8.824550 7.720285 8.766243 8.181968 5.865723 49 H 4.449992 5.135851 5.319994 2.640684 4.330846 50 H 9.316822 8.320199 9.185454 8.944816 6.983822 21 22 23 24 25 21 H 0.000000 22 H 4.281709 0.000000 23 H 2.471872 2.474103 0.000000 24 H 9.202689 7.276721 9.005840 0.000000 25 H 8.615333 6.203878 8.031466 1.752241 0.000000 26 C 9.029595 8.198933 9.322456 2.683699 3.414761 27 C 9.081956 7.592594 8.963045 2.146430 2.197923 28 H 5.284841 3.903870 4.073363 7.327586 5.948666 29 H 7.192199 4.348284 6.238972 3.545449 2.014382 30 H 4.794158 5.159563 5.405112 5.213594 4.856144 31 H 9.383105 8.865203 9.789082 3.735074 4.296428 32 H 9.824262 8.905453 10.148062 2.580327 3.782814 33 H 8.643884 7.230394 8.447098 3.054470 2.520878 34 H 7.098999 7.105265 7.760607 3.946394 4.281660 35 H 7.937136 7.746899 8.658373 3.391895 4.393084 36 H 6.728853 3.709153 5.212095 5.913302 4.285075 37 H 4.103489 4.660938 4.208693 7.043857 6.153574 38 C 6.359693 5.457181 6.724830 5.071543 5.502317 39 C 6.388951 5.198061 6.526823 6.120944 6.351359 40 C 7.668318 6.575574 8.011422 4.450054 5.270697 41 C 7.679312 6.116860 7.643142 6.576631 6.911929 42 H 5.563955 4.558533 5.672707 6.812336 6.827838 43 C 8.774794 7.323439 8.945727 5.047001 5.924175 44 H 7.946972 7.063255 8.418491 3.850250 4.919376 45 C 8.780239 7.121195 8.782853 6.101721 6.717104 46 H 7.945996 6.266877 7.763599 7.523659 7.731158 47 H 9.760842 8.257696 9.939765 4.992531 6.098002 48 H 9.769016 7.934888 9.676498 6.771531 7.417274 49 H 5.045896 6.097511 6.372708 6.281407 6.703912 50 H 10.141051 8.452790 9.922590 2.500774 2.616793 26 27 28 29 30 26 C 0.000000 27 C 1.532829 0.000000 28 H 7.230809 6.509352 0.000000 29 H 4.775182 3.682931 4.266771 0.000000 30 H 4.340890 4.541413 4.276812 4.283321 0.000000 31 H 1.090250 2.188503 7.475346 5.531845 4.603114 32 H 1.092678 2.146915 8.225170 5.403530 5.249107 33 H 2.167625 1.094425 5.657985 3.455918 4.121739 34 H 2.197133 3.067639 6.182766 4.788692 2.444762 35 H 2.206559 3.376110 7.544792 5.319751 3.740292 36 H 6.610891 5.512467 2.476142 2.442857 4.934174 37 H 6.297192 6.109014 2.476173 4.932835 2.458774 38 C 6.186077 6.381425 7.658455 5.317292 5.043197 39 C 7.474742 7.519308 8.039665 5.883477 6.007667 40 C 5.767574 6.043081 8.502214 5.585235 5.673625 41 C 8.257627 8.239268 9.143795 6.607356 7.280668 42 H 8.018339 8.018323 7.649153 6.054693 5.946459 43 C 6.741494 6.908031 9.549335 6.335970 7.003394 44 H 4.881268 5.337372 8.502218 5.533086 5.327007 45 C 7.935177 7.965687 9.842127 6.811038 7.713388 46 H 9.274337 9.182794 9.600025 7.259072 8.079682 47 H 6.744791 6.956759 10.280591 6.815247 7.631027 48 H 8.756921 8.740499 10.759694 7.585882 8.765294 49 H 6.202663 6.829017 7.464024 6.422243 3.974439 50 H 2.178250 1.090708 7.274509 4.316924 5.612407 31 32 33 34 35 31 H 0.000000 32 H 1.756692 0.000000 33 H 2.458087 3.046777 0.000000 34 H 2.393572 3.023815 3.063023 0.000000 35 H 2.788206 2.371132 3.893277 1.744595 0.000000 36 H 7.110906 7.434287 4.864832 6.219724 7.208572 37 H 6.402085 7.318614 5.341715 4.660286 6.143163 38 C 7.092355 6.306539 6.776656 5.363530 4.660547 39 C 8.401088 7.610453 7.862309 6.646752 6.043886 40 C 6.734034 5.653512 6.646045 5.385458 4.295647 41 C 9.247471 8.250358 8.693663 7.708591 6.916521 42 H 8.890564 8.276265 8.228191 6.968076 6.599857 43 C 7.754804 6.478691 7.601888 6.644719 5.447577 44 H 5.819742 4.693187 6.013039 4.622946 3.342381 45 C 8.960377 7.751496 8.575644 7.708220 6.665001 46 H 10.265823 9.293259 9.593057 8.687128 7.968044 47 H 7.756612 6.313759 7.767358 6.946865 5.578943 48 H 9.800222 8.491984 9.400381 8.685475 7.575329 49 H 6.779273 6.534201 7.002779 4.576846 4.263835 50 H 2.616054 2.416106 1.760335 4.057180 4.213983 36 37 38 39 40 36 H 0.000000 37 H 4.280307 0.000000 38 C 7.007269 6.833541 0.000000 39 C 7.329638 7.465132 1.396422 0.000000 40 C 7.607060 7.699582 1.398912 2.392575 0.000000 41 C 8.167059 8.755279 2.427763 1.389511 2.768524 42 H 7.159616 7.106502 2.150797 1.084984 3.381453 43 C 8.411666 8.952903 2.429680 2.771624 1.387335 44 H 7.667050 7.542938 2.152698 3.381043 1.085464 45 C 8.670672 9.427263 2.807678 2.404796 2.402740 46 H 8.619925 9.357592 3.404872 2.146222 3.851412 47 H 9.030460 9.685892 3.407597 3.854610 2.145664 48 H 9.454894 10.455839 3.890497 3.387264 3.384993 49 H 7.683691 5.828923 2.767064 3.633454 3.584514 50 H 6.099288 7.062399 7.249548 8.359994 6.782748 41 42 43 44 45 41 C 0.000000 42 H 2.138802 0.000000 43 C 2.401438 3.856502 0.000000 44 H 3.853902 4.286242 2.136516 0.000000 45 C 1.387274 3.381799 1.388979 3.380562 0.000000 46 H 1.082897 2.458046 3.384040 4.936796 2.145029 47 H 3.383937 4.939492 1.082993 2.457068 2.146771 48 H 2.146138 4.274923 2.147050 4.273419 1.082826 49 H 4.871282 3.678046 4.836114 3.584913 5.371900 50 H 8.968651 8.914638 7.509083 6.062965 8.582104 46 47 48 49 50 46 H 0.000000 47 H 4.280189 0.000000 48 H 2.473155 2.474144 0.000000 49 H 5.667564 5.613758 6.423332 0.000000 50 H 9.903617 7.431675 9.271522 7.851124 0.000000 Symmetry turned off by external request. Stoichiometry C22H25OPSi Framework group C1[X(C22H25OPSi)] Deg. of freedom 144 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2244242 0.1993856 0.1285971 Leave Link 202 at Wed May 4 15:14:54 2016, MaxMem= 1073741824 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. 937 basis functions, 1511 primitive gaussians, 1062 cartesian basis functions 97 alpha electrons 97 beta electrons nuclear repulsion energy 2552.1560297485 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= 50 NActive= 50 NUniq= 50 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= -0.0044171505 Hartrees. Nuclear repulsion after empirical dispersion term = 2552.1516125980 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= 50. 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 : 1,4-Dioxane, Eps= 2.079130 Eps(inf)= 1.922800 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 50 GePol: Total number of spheres = 50 GePol: Number of exposed spheres = 49 ( 98.00%) GePol: Number of points = 3773 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 = 230 GePol: Fraction of low-weight points (<1% of avg) = 6.10% GePol: Cavity surface area = 409.251 Ang**2 GePol: Cavity volume = 526.345 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0092608026 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2552.1423517954 Hartrees. Leave Link 301 at Wed May 4 15:14:54 2016, MaxMem= 1073741824 cpu: 0.6 (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= 72010 NPrTT= 221433 LenC2= 62569 LenP2D= 133596. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 937 RedAO= T EigKep= 5.80D-06 NBF= 937 NBsUse= 937 1.00D-06 EigRej= -1.00D+00 NBFU= 937 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= 1041 1041 1042 1042 1042 MxSgAt= 50 MxSgA2= 50. Leave Link 302 at Wed May 4 15:14:58 2016, MaxMem= 1073741824 cpu: 18.9 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed May 4 15:14:59 2016, MaxMem= 1073741824 cpu: 1.1 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "red1_m1IRC2r_H25C22OSiP_m062xdef2tzvp_373diosmd.chk" B after Tr= 0.000045 0.000007 -0.000192 Rot= 1.000000 0.000024 -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= -1558.87071252752 Leave Link 401 at Wed May 4 15:15:24 2016, MaxMem= 1073741824 cpu: 99.4 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 3402318 IEndB= 3402318 NGot= 1073741824 MDV= 1071472637 LenX= 1071472637 LenY= 1070343731 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= 42706587. Iteration 1 A*A^-1 deviation from unit magnitude is 8.66D-15 for 2415. Iteration 1 A*A^-1 deviation from orthogonality is 7.28D-15 for 2129 442. Iteration 1 A^-1*A deviation from unit magnitude is 1.14D-14 for 3408. Iteration 1 A^-1*A deviation from orthogonality is 1.48D-14 for 1700 1651. E= -1559.45238888453 DIIS: error= 4.39D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1559.45238888453 IErMin= 1 ErrMin= 4.39D-04 ErrMax= 4.39D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.47D-04 BMatP= 3.47D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.39D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.693 Goal= None Shift= 0.000 RMSDP=3.93D-05 MaxDP=1.50D-03 OVMax= 3.61D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 3.93D-05 CP: 1.00D+00 E= -1559.45285711089 Delta-E= -0.000468226363 Rises=F Damp=F DIIS: error= 8.55D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1559.45285711089 IErMin= 2 ErrMin= 8.55D-05 ErrMax= 8.55D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-05 BMatP= 3.47D-04 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= 0.288 Goal= None Shift= 0.000 RMSDP=7.16D-06 MaxDP=3.86D-04 DE=-4.68D-04 OVMax= 1.11D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 5.92D-06 CP: 1.00D+00 1.10D+00 E= -1559.45287862572 Delta-E= -0.000021514830 Rises=F Damp=F DIIS: error= 4.27D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1559.45287862572 IErMin= 3 ErrMin= 4.27D-05 ErrMax= 4.27D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.60D-06 BMatP= 1.01D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.522D-01 0.375D+00 0.678D+00 Coeff: -0.522D-01 0.375D+00 0.678D+00 Gap= 0.288 Goal= None Shift= 0.000 RMSDP=2.37D-06 MaxDP=2.17D-04 DE=-2.15D-05 OVMax= 3.69D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 2.26D-06 CP: 1.00D+00 1.11D+00 9.12D-01 E= -1559.45288118764 Delta-E= -0.000002561921 Rises=F Damp=F DIIS: error= 1.57D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1559.45288118764 IErMin= 4 ErrMin= 1.57D-05 ErrMax= 1.57D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.45D-07 BMatP= 2.60D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.170D-02-0.501D-01 0.265D+00 0.787D+00 Coeff: -0.170D-02-0.501D-01 0.265D+00 0.787D+00 Gap= 0.288 Goal= None Shift= 0.000 RMSDP=1.14D-06 MaxDP=5.09D-05 DE=-2.56D-06 OVMax= 1.57D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 8.25D-07 CP: 1.00D+00 1.12D+00 1.04D+00 8.96D-01 E= -1559.45288168342 Delta-E= -0.000000495780 Rises=F Damp=F DIIS: error= 8.50D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1559.45288168342 IErMin= 5 ErrMin= 8.50D-06 ErrMax= 8.50D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.87D-08 BMatP= 4.45D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.233D-02-0.488D-01 0.902D-01 0.390D+00 0.566D+00 Coeff: 0.233D-02-0.488D-01 0.902D-01 0.390D+00 0.566D+00 Gap= 0.288 Goal= None Shift= 0.000 RMSDP=3.66D-07 MaxDP=2.27D-05 DE=-4.96D-07 OVMax= 6.42D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 2.68D-07 CP: 1.00D+00 1.12D+00 1.04D+00 9.82D-01 8.23D-01 E= -1559.45288174606 Delta-E= -0.000000062637 Rises=F Damp=F DIIS: error= 2.05D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1559.45288174606 IErMin= 6 ErrMin= 2.05D-06 ErrMax= 2.05D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.01D-09 BMatP= 5.87D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.126D-02-0.148D-01 0.316D-02 0.616D-01 0.247D+00 0.702D+00 Coeff: 0.126D-02-0.148D-01 0.316D-02 0.616D-01 0.247D+00 0.702D+00 Gap= 0.288 Goal= None Shift= 0.000 RMSDP=1.42D-07 MaxDP=5.50D-06 DE=-6.26D-08 OVMax= 1.89D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 9.81D-08 CP: 1.00D+00 1.12D+00 1.06D+00 9.86D-01 8.92D-01 CP: 8.52D-01 E= -1559.45288175221 Delta-E= -0.000000006153 Rises=F Damp=F DIIS: error= 5.03D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1559.45288175221 IErMin= 7 ErrMin= 5.03D-07 ErrMax= 5.03D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.10D-10 BMatP= 5.01D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.206D-03-0.614D-04-0.846D-02-0.201D-01 0.271D-01 0.249D+00 Coeff-Com: 0.753D+00 Coeff: 0.206D-03-0.614D-04-0.846D-02-0.201D-01 0.271D-01 0.249D+00 Coeff: 0.753D+00 Gap= 0.288 Goal= None Shift= 0.000 RMSDP=5.25D-08 MaxDP=2.46D-06 DE=-6.15D-09 OVMax= 6.25D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 3.32D-08 CP: 1.00D+00 1.12D+00 1.06D+00 9.94D-01 9.14D-01 CP: 9.61D-01 9.40D-01 E= -1559.45288175259 Delta-E= -0.000000000379 Rises=F Damp=F DIIS: error= 3.12D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1559.45288175259 IErMin= 8 ErrMin= 3.12D-07 ErrMax= 3.12D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.66D-11 BMatP= 4.10D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.752D-04 0.215D-02-0.479D-02-0.193D-01-0.217D-01 0.266D-01 Coeff-Com: 0.380D+00 0.637D+00 Coeff: -0.752D-04 0.215D-02-0.479D-02-0.193D-01-0.217D-01 0.266D-01 Coeff: 0.380D+00 0.637D+00 Gap= 0.288 Goal= None Shift= 0.000 RMSDP=1.70D-08 MaxDP=1.04D-06 DE=-3.79D-10 OVMax= 2.88D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.14D-08 CP: 1.00D+00 1.12D+00 1.06D+00 9.95D-01 9.23D-01 CP: 9.74D-01 1.02D+00 9.21D-01 E= -1559.45288175281 Delta-E= -0.000000000219 Rises=F Damp=F DIIS: error= 6.06D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1559.45288175281 IErMin= 9 ErrMin= 6.06D-08 ErrMax= 6.06D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.31D-12 BMatP= 9.66D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.490D-04 0.926D-03-0.131D-02-0.652D-02-0.116D-01-0.954D-02 Coeff-Com: 0.984D-01 0.271D+00 0.659D+00 Coeff: -0.490D-04 0.926D-03-0.131D-02-0.652D-02-0.116D-01-0.954D-02 Coeff: 0.984D-01 0.271D+00 0.659D+00 Gap= 0.288 Goal= None Shift= 0.000 RMSDP=4.68D-09 MaxDP=3.74D-07 DE=-2.19D-10 OVMax= 8.07D-07 Error on total polarization charges = 0.01177 SCF Done: E(RM062X) = -1559.45288175 A.U. after 9 cycles NFock= 9 Conv=0.47D-08 -V/T= 2.0037 KE= 1.553651179021D+03 PE=-8.762787424041D+03 EE= 3.097541011471D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.81 (included in total energy above) Leave Link 502 at Wed May 4 16:36:04 2016, MaxMem= 1073741824 cpu: 19336.6 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Wed May 4 16:36:04 2016, MaxMem= 1073741824 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: 1 937 NBasis= 937 NAE= 97 NBE= 97 NFC= 0 NFV= 0 NROrb= 937 NOA= 97 NOB= 97 NVA= 840 NVB= 840 **** Warning!!: The largest alpha MO coefficient is 0.39553988D+02 Leave Link 801 at Wed May 4 16:36:04 2016, MaxMem= 1073741824 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Wed May 4 16:36:04 2016, MaxMem= 1073741824 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 May 4 16:36:04 2016, MaxMem= 1073741824 cpu: 1.1 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Wed May 4 16:36:04 2016, MaxMem= 1073741824 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Wed May 4 16:36:04 2016, MaxMem= 1073741824 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= 72010 NPrTT= 221433 LenC2= 62569 LenP2D= 133596. 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 = 274 Leave Link 701 at Wed May 4 16:37:03 2016, MaxMem= 1073741824 cpu: 232.6 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed May 4 16:37:03 2016, MaxMem= 1073741824 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 Wed May 4 16:57:39 2016, MaxMem= 1073741824 cpu: 4939.8 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 5.97641497D-01 2.67174768D-01 6.37608976D-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 -0.000053820 0.000843144 0.000220384 2 6 -0.000199993 0.000105943 0.000072121 3 6 -0.000297929 -0.000163063 -0.000005666 4 6 -0.000160817 0.000317172 -0.000072963 5 6 -0.000320011 -0.000295784 -0.000084644 6 6 -0.000185733 0.000216615 -0.000149830 7 6 -0.000293366 -0.000064797 -0.000178184 8 8 -0.000272133 -0.000000994 0.000362548 9 14 0.000391145 0.000011800 0.000158725 10 1 -0.000202600 0.000018311 0.000107673 11 6 -0.000535576 -0.000339948 -0.002190332 12 6 0.000679610 0.000290566 0.000117324 13 6 0.000196019 -0.000024103 0.000052834 14 6 0.000115820 -0.000098272 0.000063600 15 6 0.000147606 -0.000074211 0.000051675 16 6 -0.000023194 -0.000208557 0.000073289 17 6 0.000010406 -0.000187273 0.000068674 18 6 -0.000067439 -0.000266541 0.000088156 19 1 0.000009735 -0.000004286 0.000003736 20 1 0.000015785 -0.000012460 0.000006981 21 1 -0.000007270 -0.000015831 0.000005699 22 1 -0.000002386 -0.000014596 0.000005119 23 1 -0.000016097 -0.000019759 0.000004774 24 1 0.000052358 0.000044113 0.000037923 25 1 0.000053169 0.000003669 0.000002042 26 6 -0.000091255 -0.000088287 -0.000496178 27 6 0.000510365 -0.000236170 -0.000259302 28 1 -0.000021704 -0.000010673 -0.000018289 29 1 -0.000018263 -0.000011218 -0.000005093 30 1 0.000000148 0.000041567 0.000015539 31 1 -0.000017280 -0.000067842 -0.000063353 32 1 0.000109440 -0.000036425 -0.000012550 33 1 0.000369796 -0.000238195 -0.000090087 34 1 -0.001643826 0.001183643 0.001568348 35 1 0.001398403 0.000063637 0.001190548 36 1 -0.000033623 -0.000035678 -0.000034474 37 1 -0.000011907 0.000027743 -0.000005072 38 6 0.000039319 -0.000195596 -0.000061099 39 6 0.000158511 -0.000103481 0.000150691 40 6 -0.000043758 -0.000251695 -0.000354085 41 6 0.000114824 -0.000022932 0.000124783 42 1 0.000009041 0.000014225 0.000024872 43 6 -0.000089698 -0.000181983 -0.000404837 44 1 -0.000002582 -0.000027930 -0.000030079 45 6 0.000034528 -0.000091410 -0.000175707 46 1 0.000016754 0.000019055 0.000014942 47 1 -0.000003418 -0.000034035 -0.000041892 48 1 -0.000000249 -0.000004086 -0.000012764 49 1 0.000020876 0.000003306 0.000008624 50 1 0.000162273 0.000223598 0.000144857 ------------------------------------------------------------------- Cartesian Forces: Max 0.002190332 RMS 0.000360162 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Wed May 4 16:57:39 2016, MaxMem= 1073741824 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 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 0.244057 1.859365 -0.060565 2 6 1.678075 0.825149 0.414047 3 6 2.043414 0.656328 1.747578 4 6 2.417948 0.168515 -0.568765 5 6 3.125639 -0.142658 2.091185 6 6 3.508884 -0.616524 -0.228137 7 6 3.866312 -0.773884 1.104006 8 8 -0.291265 0.733405 -1.326543 9 14 -1.136776 -0.654934 -1.362470 10 1 -0.934334 1.499789 0.618022 11 6 0.602106 3.040901 -1.447204 12 6 0.508432 3.284374 1.163927 13 6 -0.095134 -2.072652 -0.730054 14 6 0.551490 -2.930878 -1.620046 15 6 0.197352 -2.195344 0.631970 16 6 1.469122 -3.873238 -1.171550 17 6 1.114333 -3.129869 1.087062 18 6 1.754944 -3.968323 0.182189 19 1 0.344292 -2.857728 -2.682655 20 1 -0.287562 -1.539097 1.349000 21 1 1.962815 -4.529368 -1.877772 22 1 1.337767 -3.200801 2.144324 23 1 2.475488 -4.695986 0.534604 24 1 -0.465004 3.788478 1.222006 25 1 0.758587 2.975893 2.177453 26 6 1.041584 4.401120 -0.912731 27 6 1.521698 4.216165 0.531169 28 1 4.711609 -1.395543 1.370737 29 1 1.474393 1.127582 2.536760 30 1 2.122045 0.254449 -1.606309 31 1 1.810316 4.846580 -1.544602 32 1 0.189380 5.084998 -0.910810 33 1 2.512315 3.751029 0.540862 34 1 1.380476 2.543920 -2.036721 35 1 -0.278255 3.081847 -2.090207 36 1 3.385980 -0.271157 3.134184 37 1 4.071014 -1.118723 -1.005066 38 6 -2.700196 -0.490608 -0.331666 39 6 -3.258500 -1.584720 0.332571 40 6 -3.361100 0.738235 -0.231139 41 6 -4.427140 -1.458573 1.073589 42 1 -2.770200 -2.552062 0.277785 43 6 -4.524235 0.874421 0.512681 44 1 -2.957246 1.607064 -0.741306 45 6 -5.058823 -0.227112 1.168502 46 1 -4.841406 -2.320827 1.581099 47 1 -5.015466 1.837192 0.580798 48 1 -5.966011 -0.124701 1.750769 49 1 -1.480974 -0.951542 -2.772502 50 1 1.608108 5.175547 1.042797 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.36956 NET REACTION COORDINATE UP TO THIS POINT = 10.12227 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. Point Number 29 in REVERSE 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 Wed May 4 16:57:40 2016, MaxMem= 1073741824 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 0.240630 1.867444 -0.056700 2 6 0 1.672405 0.827637 0.415095 3 6 0 2.035987 0.651885 1.748259 4 6 0 2.413862 0.176135 -0.570066 5 6 0 3.117379 -0.149428 2.089244 6 6 0 3.504267 -0.610747 -0.231990 7 6 0 3.859533 -0.775473 1.099878 8 8 0 -0.294475 0.735807 -1.320473 9 14 0 -1.133419 -0.655580 -1.360902 10 1 0 -0.945473 1.522716 0.617718 11 6 0 0.591804 3.048051 -1.444644 12 6 0 0.525748 3.290606 1.168076 13 6 0 -0.090802 -2.073108 -0.728845 14 6 0 0.554126 -2.932910 -1.618625 15 6 0 0.200708 -2.197097 0.633282 16 6 0 1.468795 -3.878053 -1.169831 17 6 0 1.114759 -3.134346 1.088691 18 6 0 1.753452 -3.974495 0.184053 19 1 0 0.347695 -2.859173 -2.681327 20 1 0 -0.282926 -1.540093 1.350434 21 1 0 1.960728 -4.535790 -1.875813 22 1 0 1.336997 -3.206584 2.146137 23 1 0 2.471043 -4.704946 0.536831 24 1 0 -0.442133 3.804855 1.237644 25 1 0 0.786945 2.981862 2.178965 26 6 0 1.039037 4.405572 -0.914536 27 6 0 1.541391 4.212165 0.522281 28 1 0 4.703897 -1.399269 1.364466 29 1 0 1.465308 1.118281 2.539220 30 1 0 2.119767 0.268036 -1.607645 31 1 0 1.800737 4.848093 -1.557626 32 1 0 0.189664 5.092903 -0.898442 33 1 0 2.527687 3.730982 0.511336 34 1 0 1.370057 2.554267 -2.018979 35 1 0 -0.281907 3.088656 -2.084645 36 1 0 3.375153 -0.284713 3.132048 37 1 0 4.067551 -1.108416 -1.011027 38 6 0 -2.698926 -0.495215 -0.333039 39 6 0 -3.254763 -1.587194 0.336691 40 6 0 -3.362736 0.732662 -0.239444 41 6 0 -4.423929 -1.459696 1.076666 42 1 0 -2.763862 -2.553596 0.287589 43 6 0 -4.526550 0.870138 0.503002 44 1 0 -2.960800 1.599274 -0.754989 45 6 0 -5.058599 -0.229178 1.164639 46 1 0 -4.836083 -2.320044 1.589194 47 1 0 -5.020663 1.831921 0.564683 48 1 0 -5.966396 -0.125892 1.745775 49 1 0 -1.473321 -0.951769 -2.772159 50 1 0 1.652710 5.169620 1.037513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.831330 0.000000 3 C 2.821129 1.392984 0.000000 4 C 2.801252 1.394545 2.396613 0.000000 5 C 4.116860 2.417721 1.388446 2.769992 0.000000 6 C 4.101644 2.417309 2.769742 1.386528 2.398046 7 C 4.628082 2.796858 2.404801 2.405043 1.386207 8 O 1.778781 2.624738 3.854246 2.865561 4.904137 9 Si 3.155092 3.636860 4.628335 3.728321 5.498089 10 H 1.407308 2.716151 3.305386 3.809100 4.633381 11 C 1.855679 3.091371 4.245222 3.511793 5.393586 12 C 1.899147 2.819224 3.095203 4.035597 4.404422 13 C 4.011182 3.582153 4.252630 3.370111 4.683438 14 C 5.057795 4.419081 5.136397 3.771506 5.297766 15 C 4.122883 3.370832 3.567649 3.460972 3.849642 16 C 5.979815 4.969603 5.418237 4.205866 5.219390 17 C 5.205183 4.057340 3.952118 3.924083 3.731130 18 C 6.039441 4.808369 4.891826 4.269961 4.485664 19 H 5.407498 4.993521 5.899075 4.235512 6.145910 20 H 3.723634 3.210035 3.215649 3.729132 3.747248 21 H 6.875268 5.839327 6.328628 4.910452 6.024922 22 H 5.639174 4.402720 3.941406 4.469920 3.538248 23 H 6.965870 5.591254 5.509308 5.005341 4.855974 24 H 2.427973 3.743219 4.042651 4.959046 5.388107 25 H 2.557066 2.921637 2.678508 4.251604 3.904350 26 C 2.795609 3.869198 4.708986 4.460599 5.838683 27 C 2.743158 3.388759 3.797794 4.271296 4.895161 28 H 5.710681 3.879478 3.387074 3.386527 2.145797 29 H 2.966460 2.153896 1.081119 3.384531 2.130470 30 H 2.914565 2.145871 3.378824 1.082363 3.851817 31 H 3.683882 4.480198 5.347184 4.814395 6.325221 32 H 3.333874 4.702808 5.489679 5.406432 6.706700 33 H 3.004341 3.028231 3.354487 3.717435 4.230261 34 H 2.365982 2.999564 4.272540 2.973952 5.219252 35 H 2.424245 3.896183 5.099180 4.247811 6.281853 36 H 4.962371 3.393892 2.141367 3.852545 1.082677 37 H 4.940830 3.393943 3.852216 2.139907 3.381444 38 C 3.781469 4.627977 5.297833 5.162121 6.310025 39 C 4.930218 5.487671 5.915914 6.005401 6.763342 40 C 3.782245 5.078394 5.753582 5.812755 6.942100 41 C 5.840591 6.544835 6.829373 7.221016 7.720974 42 H 5.356408 5.579378 5.953757 5.915727 6.604164 43 C 4.902437 6.199724 6.683202 7.057084 7.873076 44 H 3.287655 4.840569 5.668481 5.562959 6.934830 45 C 5.828321 6.854567 7.172869 7.681872 8.228479 46 H 6.783586 7.324399 7.488859 7.965866 8.259490 47 H 5.297980 6.769648 7.251872 7.700744 8.513387 48 H 6.763836 7.812248 8.040093 8.699602 9.090297 49 H 4.273091 4.818762 5.943158 4.607773 6.734353 50 H 3.754416 4.386413 4.589334 5.300808 5.616375 6 7 8 9 10 6 C 0.000000 7 C 1.388243 0.000000 8 O 4.174739 5.039628 0.000000 9 Si 4.773320 5.567709 1.625245 0.000000 10 H 5.007380 5.348105 2.190800 2.948768 0.000000 11 C 4.831125 5.636664 2.479391 4.086599 2.990519 12 C 5.104147 5.258495 3.659596 4.972017 2.364914 13 C 3.912785 4.542382 2.877762 1.869741 3.933656 14 C 4.002315 4.792756 3.777367 2.846131 5.206019 15 C 3.765462 3.952939 3.558692 2.851831 3.892426 16 C 3.962067 4.526942 4.941611 4.146367 6.179994 17 C 3.717862 3.619143 4.771593 4.147178 5.114157 18 C 3.814871 3.938027 5.352060 4.662200 6.139348 19 H 4.584607 5.565278 3.897202 2.965306 5.635329 20 H 4.208394 4.219881 3.509074 2.976079 3.218174 21 H 4.526658 5.157536 5.760562 4.989479 7.167230 22 H 4.134117 3.656248 5.497412 4.990982 5.469188 23 H 4.291982 4.205436 6.379613 5.743771 7.103725 24 H 6.101757 6.285118 3.998102 5.208244 2.417813 25 H 5.109147 4.972202 4.296545 5.426735 2.750977 26 C 5.630869 6.233481 3.925585 5.525765 3.820594 27 C 5.261396 5.530274 4.341798 5.864805 3.664251 28 H 2.146986 1.082626 6.062274 6.484980 6.403983 29 H 3.850519 3.374955 4.259149 5.011079 3.109277 30 H 2.140450 3.383249 2.475852 3.390748 3.990258 31 H 5.870116 6.551752 4.621369 6.240064 4.830313 32 H 6.630413 7.204100 4.404178 5.916881 4.041474 33 H 4.511857 4.735856 4.504575 6.012562 4.117110 34 H 4.214913 5.197299 2.562299 4.123540 3.657588 35 H 5.608299 6.498015 2.473866 3.907452 3.193000 36 H 3.382265 2.145970 5.859400 6.375842 5.315681 37 H 1.082526 2.147100 4.745965 5.232357 5.891186 38 C 6.205091 6.719016 2.876078 1.879636 2.837354 39 C 6.852833 7.201010 4.111670 2.872251 3.883727 40 C 6.997180 7.498628 3.253130 2.855650 2.683668 41 C 8.080197 8.311706 5.255369 4.173224 4.604897 42 H 6.582861 6.905860 4.416323 2.996386 4.475695 43 C 8.199222 8.566836 4.610158 4.161164 3.641858 44 H 6.852358 7.456332 2.859132 2.964931 2.439616 45 C 8.684402 8.935083 5.459291 4.686920 4.504006 46 H 8.706310 8.845274 6.199241 5.018289 5.554045 47 H 8.903693 9.270535 5.205010 5.000621 4.087248 48 H 9.687110 9.868537 6.505005 5.769721 5.403711 49 H 5.598672 6.592653 2.518925 1.481522 4.230007 50 H 6.201012 6.341773 5.386124 6.888242 4.497410 11 12 13 14 15 11 C 0.000000 12 C 2.624787 0.000000 13 C 5.215802 5.722576 0.000000 14 C 5.983610 6.818993 1.395314 0.000000 15 C 5.655291 5.523273 1.398478 2.395289 0.000000 16 C 6.986813 7.599001 2.425827 1.389723 2.772160 17 C 6.701739 6.452383 2.425498 2.772083 1.386118 18 C 7.301934 7.433522 2.801772 2.402693 2.402491 19 H 6.040221 7.257368 2.149968 1.085074 3.383280 20 H 5.443224 4.901313 2.155091 3.384658 1.086215 21 H 7.718452 8.519208 3.404278 2.147998 3.855219 22 H 7.250482 6.620288 3.404248 3.855026 2.144516 23 H 8.219900 8.252969 3.884785 3.385362 3.384233 24 H 2.972616 1.098219 6.208137 7.385681 6.066459 25 H 3.629464 1.088781 5.897332 7.032811 5.436398 26 C 1.524433 2.417413 6.579082 7.388112 6.833284 27 C 2.475010 1.515867 6.613171 7.523979 6.548923 28 H 6.676755 6.284141 5.274955 5.335868 4.631400 29 H 4.512006 2.735289 4.825629 5.876230 4.027846 30 H 3.176432 4.402437 3.337643 3.563342 3.844661 31 H 2.171275 3.388335 7.222730 7.880468 7.549495 32 H 2.154408 2.762558 7.173503 8.066299 7.449188 33 H 2.835471 2.152440 6.487064 7.269053 6.369601 34 H 1.085984 3.378221 5.021071 5.561936 5.565728 35 H 1.083799 3.357571 5.340273 6.097161 5.963155 36 H 6.308760 4.975862 5.487959 6.126992 4.469692 37 H 5.435537 6.053450 4.278102 4.005259 4.340674 38 C 4.961784 5.194642 3.073877 4.263501 3.498293 39 C 6.281300 6.227070 3.373741 4.487967 3.521395 40 C 4.738346 4.862561 4.337904 5.538986 4.695026 41 C 7.199610 6.860979 4.734146 5.849444 4.704000 42 H 6.755707 6.763985 2.899872 3.845332 3.005873 43 C 5.893571 5.641516 5.464064 6.691617 5.636654 44 H 3.898151 4.326060 4.660897 5.800109 5.131750 45 C 7.033893 6.601047 5.627110 6.823446 5.640511 46 H 8.214778 7.772128 5.286962 6.302386 5.128172 47 H 6.084091 5.766673 6.420748 7.651714 6.595484 48 H 7.953784 7.358949 6.666183 7.855937 6.600053 49 H 4.693143 6.125314 2.709962 3.060409 3.993776 50 H 3.433320 2.194945 7.656172 8.597264 7.519324 16 17 18 19 20 16 C 0.000000 17 C 2.404030 0.000000 18 C 1.386842 1.390017 0.000000 19 H 2.140001 3.857090 3.380903 0.000000 20 H 3.858279 2.136276 3.381359 4.288677 0.000000 21 H 1.083064 3.386442 2.145009 2.462067 4.941341 22 H 3.385836 1.082960 2.147765 4.940023 2.456519 23 H 2.144982 2.147287 1.083027 4.274579 4.273475 24 H 8.274941 7.113270 8.151622 7.771192 5.348509 25 H 7.664058 6.221267 7.301008 7.611378 4.720082 26 C 8.298693 7.801860 8.481911 7.508397 6.498355 27 C 8.265599 7.380654 8.196387 7.854415 6.091178 28 H 4.799262 3.996055 4.090267 6.121785 4.988831 29 H 6.222573 4.506856 5.618381 6.657575 3.396541 30 H 4.219656 4.456060 4.619896 3.751329 4.218116 31 H 8.741064 8.437588 8.992983 7.923130 7.321707 32 H 9.065753 8.514231 9.264715 8.151022 7.019789 33 H 7.864158 7.032953 7.751189 7.640392 6.032236 34 H 6.488878 6.487149 6.901092 5.548807 5.554196 35 H 7.241331 7.123657 7.692709 6.010748 5.764121 36 H 5.920511 4.171942 4.993503 7.041923 4.258130 37 H 3.801267 4.151167 3.872683 4.437609 4.968852 38 C 5.432652 4.850827 5.674191 4.514937 3.124565 39 C 5.461652 4.695945 5.550200 4.868682 3.140335 40 C 6.742997 6.063469 6.965060 5.712387 4.144678 41 C 6.754213 5.786334 6.729117 6.232932 4.150821 42 H 4.668367 4.002841 4.736645 4.311569 2.883031 43 C 7.828655 6.942859 7.937923 6.914186 4.953352 44 H 7.056523 6.512794 7.360222 5.876620 4.632433 45 C 7.833959 6.823205 7.835368 7.136970 4.955812 46 H 7.056281 6.027114 6.937838 6.737920 4.625642 47 H 8.816202 7.910866 8.930173 7.833404 5.868052 48 H 8.823918 7.721743 8.766229 8.181552 5.870101 49 H 4.448218 5.134974 5.318659 2.638662 4.331159 50 H 9.314858 8.321530 9.184410 8.943956 6.990341 21 22 23 24 25 21 H 0.000000 22 H 4.281578 0.000000 23 H 2.471818 2.474069 0.000000 24 H 9.221373 7.290470 9.021888 0.000000 25 H 8.621722 6.212930 8.038645 1.753293 0.000000 26 C 9.039996 8.209837 9.335880 2.680784 3.414711 27 C 9.080386 7.597139 8.965452 2.147560 2.197142 28 H 5.278461 3.900438 4.074079 7.319878 5.932978 29 H 7.190721 4.344587 6.239474 3.542614 2.015662 30 H 4.813933 5.174611 5.427037 5.212301 4.845584 31 H 9.390639 8.877542 9.802889 3.732606 4.297989 32 H 9.838885 8.914445 10.161819 2.573150 3.779375 33 H 8.623192 7.226351 8.436157 3.058237 2.524352 34 H 7.116059 7.108917 7.774350 3.931107 4.259765 35 H 7.950169 7.755670 8.671280 3.402384 4.396842 36 H 6.719444 3.696408 5.204904 5.906353 4.275242 37 H 4.115027 4.671822 4.228443 7.038039 6.137491 38 C 6.357576 5.457702 6.723622 5.103994 5.527343 39 C 6.386762 5.194302 6.522675 6.147910 6.372256 40 C 7.666391 6.579981 8.012688 4.488884 5.303533 41 C 7.677456 6.114218 7.639615 6.602736 6.935108 42 H 5.561578 4.549466 5.665215 6.835417 6.843013 43 C 8.773117 7.328079 8.947011 5.082787 5.958310 44 H 7.944601 7.069927 8.421217 3.896005 4.956332 45 C 8.778508 7.122636 8.781922 6.131110 6.746112 46 H 7.944334 6.261234 7.758177 7.546176 7.750902 47 H 9.759282 8.264828 9.942690 5.030734 6.136496 48 H 9.767415 7.936656 9.675725 6.799004 7.446705 49 H 5.043940 6.096862 6.371324 6.306135 6.715347 50 H 10.137916 8.455148 9.921059 2.508187 2.615100 26 27 28 29 30 26 C 0.000000 27 C 1.534343 0.000000 28 H 7.233341 6.496068 0.000000 29 H 4.787110 3.694042 4.266914 0.000000 30 H 4.332156 4.519652 4.276807 4.283424 0.000000 31 H 1.090677 2.190361 7.483080 5.550510 4.591427 32 H 1.092757 2.149726 8.224801 5.407625 5.244770 33 H 2.168930 1.097468 5.637658 3.473783 4.080253 34 H 2.180986 3.039077 6.180018 4.779990 2.440924 35 H 2.201890 3.373834 7.542948 5.321209 3.735165 36 H 6.620502 5.513209 2.476316 2.442815 4.934188 37 H 6.291682 6.086140 2.476388 4.932960 2.458543 38 C 6.190979 6.393065 7.648570 5.309810 5.042516 39 C 7.477669 7.527955 8.026948 5.869395 6.008984 40 C 5.772489 6.061158 8.496365 5.583877 5.669717 41 C 8.258951 8.249994 9.132562 6.593038 7.280834 42 H 8.021045 8.022830 7.632795 6.036423 5.950072 43 C 6.744217 6.927440 9.544290 6.333255 6.999348 44 H 4.888708 5.359883 8.498877 5.538375 5.320843 45 C 7.936312 7.981104 9.834397 6.801947 7.711143 46 H 9.274676 9.191313 9.586946 7.241005 8.080952 47 H 6.747721 6.980539 10.278488 6.817324 7.625647 48 H 8.757141 8.756857 10.752769 7.576790 8.762799 49 H 6.201920 6.827008 7.447814 6.413376 3.969168 50 H 2.184230 1.092967 7.250306 4.324765 5.589323 31 32 33 34 35 31 H 0.000000 32 H 1.757843 0.000000 33 H 2.461097 3.051009 0.000000 34 H 2.379070 3.015561 3.021135 0.000000 35 H 2.776829 2.376229 3.878855 1.737490 0.000000 36 H 7.128641 7.437133 4.869511 6.213960 7.208855 37 H 6.396657 7.314851 5.301749 4.659150 6.138880 38 C 7.092075 6.315908 6.774303 5.357085 4.664143 39 C 8.399967 7.616648 7.858131 6.640018 6.046843 40 C 6.733189 5.662643 6.652118 5.374414 4.294995 41 C 9.245225 8.253657 8.694119 7.698390 6.916484 42 H 8.889622 8.282447 8.218666 6.964180 6.604740 43 C 7.752734 6.483707 7.612276 6.630735 5.443779 44 H 5.819905 4.706533 6.022561 4.611509 3.341065 45 C 8.957674 7.754039 8.582623 7.694844 6.662031 46 H 10.263141 9.295066 9.591757 8.677212 7.968165 47 H 7.754547 6.318406 7.783757 6.930975 5.572623 48 H 9.797008 8.492631 9.410036 8.670651 7.570922 49 H 6.770003 6.543271 6.979796 4.576501 4.268158 50 H 2.619168 2.427821 1.764123 4.032631 4.221496 36 37 38 39 40 36 H 0.000000 37 H 4.280534 0.000000 38 C 6.996111 6.827949 0.000000 39 C 7.312062 7.460686 1.396392 0.000000 40 C 7.602707 7.693768 1.398959 2.392764 0.000000 41 C 8.150513 8.751405 2.427577 1.389522 2.768522 42 H 7.136265 7.102334 2.150890 1.085047 3.381701 43 C 8.407286 8.947934 2.429683 2.771928 1.387295 44 H 7.668295 7.536236 2.152557 3.381088 1.085520 45 C 8.660367 9.423014 2.807467 2.404898 2.402611 46 H 8.599265 9.354351 3.404765 2.146254 3.851452 47 H 9.031126 9.681120 3.407628 3.854962 2.145627 48 H 9.445185 10.452052 3.890274 3.387311 3.384857 49 H 7.668919 5.816131 2.767645 3.638990 3.580760 50 H 6.091275 7.031480 7.273617 8.380273 6.817032 41 42 43 44 45 41 C 0.000000 42 H 2.138944 0.000000 43 C 2.401614 3.856867 0.000000 44 H 3.853960 4.286266 2.136762 0.000000 45 C 1.387343 3.382004 1.389006 3.380676 0.000000 46 H 1.082938 2.458215 3.384212 4.936895 2.145106 47 H 3.384223 4.939908 1.083042 2.457376 2.146979 48 H 2.146146 4.275076 2.147026 4.273596 1.082812 49 H 4.876222 3.686923 4.834069 3.576225 5.373522 50 H 8.993048 8.928413 7.546821 6.102861 8.614224 46 47 48 49 50 46 H 0.000000 47 H 4.280480 0.000000 48 H 2.473142 2.474353 0.000000 49 H 5.674659 5.609553 6.425070 0.000000 50 H 9.924911 7.476477 9.305636 7.858567 0.000000 Symmetry turned off by external request. Stoichiometry C22H25OPSi Framework group C1[X(C22H25OPSi)] Deg. of freedom 144 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2241782 0.1995658 0.1285443 Leave Link 202 at Wed May 4 16:57:40 2016, MaxMem= 1073741824 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. 937 basis functions, 1511 primitive gaussians, 1062 cartesian basis functions 97 alpha electrons 97 beta electrons nuclear repulsion energy 2552.0619768066 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= 50 NActive= 50 NUniq= 50 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= -0.0044150012 Hartrees. Nuclear repulsion after empirical dispersion term = 2552.0575618054 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= 50. 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 : 1,4-Dioxane, Eps= 2.079130 Eps(inf)= 1.922800 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 50 GePol: Total number of spheres = 50 GePol: Number of exposed spheres = 49 ( 98.00%) GePol: Number of points = 3780 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.24D-08 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 250 GePol: Fraction of low-weight points (<1% of avg) = 6.61% GePol: Cavity surface area = 409.231 Ang**2 GePol: Cavity volume = 526.283 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0092432748 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2552.0483185307 Hartrees. Leave Link 301 at Wed May 4 16:57:40 2016, MaxMem= 1073741824 cpu: 0.5 (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= 72010 NPrTT= 221433 LenC2= 62568 LenP2D= 133602. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 937 RedAO= T EigKep= 5.79D-06 NBF= 937 NBsUse= 937 1.00D-06 EigRej= -1.00D+00 NBFU= 937 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= 1041 1041 1042 1042 1042 MxSgAt= 50 MxSgA2= 50. Leave Link 302 at Wed May 4 16:57:45 2016, MaxMem= 1073741824 cpu: 18.9 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed May 4 16:57:46 2016, MaxMem= 1073741824 cpu: 1.3 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "red1_m1IRC2r_H25C22OSiP_m062xdef2tzvp_373diosmd.chk" B after Tr= 0.000273 -0.000015 -0.000095 Rot= 1.000000 0.000014 -0.000014 0.000051 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= -1558.87151455464 Leave Link 401 at Wed May 4 16:58:11 2016, MaxMem= 1073741824 cpu: 99.8 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 3402318 IEndB= 3402318 NGot= 1073741824 MDV= 1071472637 LenX= 1071472637 LenY= 1070343731 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= 42865200. Iteration 1 A*A^-1 deviation from unit magnitude is 9.55D-15 for 3347. Iteration 1 A*A^-1 deviation from orthogonality is 9.80D-15 for 2908 2434. Iteration 1 A^-1*A deviation from unit magnitude is 9.66D-15 for 3502. Iteration 1 A^-1*A deviation from orthogonality is 3.93D-14 for 2948 2932. E= -1559.45259333196 DIIS: error= 4.27D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1559.45259333196 IErMin= 1 ErrMin= 4.27D-04 ErrMax= 4.27D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.27D-04 BMatP= 3.27D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.27D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.693 Goal= None Shift= 0.000 RMSDP=4.07D-05 MaxDP=1.98D-03 OVMax= 4.24D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 4.07D-05 CP: 1.00D+00 E= -1559.45302625496 Delta-E= -0.000432922995 Rises=F Damp=F DIIS: error= 1.15D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1559.45302625496 IErMin= 2 ErrMin= 1.15D-04 ErrMax= 1.15D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-05 BMatP= 3.27D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.15D-03 Coeff-Com: -0.542D-01 0.105D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.541D-01 0.105D+01 Gap= 0.288 Goal= None Shift= 0.000 RMSDP=8.99D-06 MaxDP=7.19D-04 DE=-4.33D-04 OVMax= 1.91D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 8.53D-06 CP: 1.00D+00 1.07D+00 E= -1559.45304539226 Delta-E= -0.000019137301 Rises=F Damp=F DIIS: error= 8.09D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1559.45304539226 IErMin= 3 ErrMin= 8.09D-05 ErrMax= 8.09D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.86D-06 BMatP= 1.47D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.637D-01 0.492D+00 0.572D+00 Coeff: -0.637D-01 0.492D+00 0.572D+00 Gap= 0.288 Goal= None Shift= 0.000 RMSDP=3.75D-06 MaxDP=3.96D-04 DE=-1.91D-05 OVMax= 5.34D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 2.94D-06 CP: 1.00D+00 1.09D+00 7.51D-01 E= -1559.45305543891 Delta-E= -0.000010046656 Rises=F Damp=F DIIS: error= 1.44D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1559.45305543891 IErMin= 4 ErrMin= 1.44D-05 ErrMax= 1.44D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.45D-07 BMatP= 9.86D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.330D-02-0.449D-01 0.771D-01 0.971D+00 Coeff: -0.330D-02-0.449D-01 0.771D-01 0.971D+00 Gap= 0.288 Goal= None Shift= 0.000 RMSDP=1.30D-06 MaxDP=7.14D-05 DE=-1.00D-05 OVMax= 2.75D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 9.22D-07 CP: 1.00D+00 1.09D+00 8.47D-01 1.14D+00 E= -1559.45305580130 Delta-E= -0.000000362382 Rises=F Damp=F DIIS: error= 1.16D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1559.45305580130 IErMin= 5 ErrMin= 1.16D-05 ErrMax= 1.16D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.50D-08 BMatP= 2.45D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.208D-02-0.535D-01 0.537D-02 0.512D+00 0.534D+00 Coeff: 0.208D-02-0.535D-01 0.537D-02 0.512D+00 0.534D+00 Gap= 0.288 Goal= None Shift= 0.000 RMSDP=4.68D-07 MaxDP=1.81D-05 DE=-3.62D-07 OVMax= 8.59D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 3.64D-07 CP: 1.00D+00 1.10D+00 8.52D-01 1.22D+00 8.09D-01 E= -1559.45305590518 Delta-E= -0.000000103883 Rises=F Damp=F DIIS: error= 2.48D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1559.45305590518 IErMin= 6 ErrMin= 2.48D-06 ErrMax= 2.48D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.25D-09 BMatP= 9.50D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.138D-02-0.160D-01-0.103D-01 0.674D-01 0.217D+00 0.740D+00 Coeff: 0.138D-02-0.160D-01-0.103D-01 0.674D-01 0.217D+00 0.740D+00 Gap= 0.288 Goal= None Shift= 0.000 RMSDP=1.84D-07 MaxDP=1.03D-05 DE=-1.04D-07 OVMax= 3.19D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.23D-07 CP: 1.00D+00 1.10D+00 8.61D-01 1.24D+00 9.13D-01 CP: 9.93D-01 E= -1559.45305591322 Delta-E= -0.000000008036 Rises=F Damp=F DIIS: error= 6.91D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1559.45305591322 IErMin= 7 ErrMin= 6.91D-07 ErrMax= 6.91D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.04D-10 BMatP= 6.25D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.319D-03-0.312D-03-0.523D-02-0.306D-01 0.270D-01 0.294D+00 Coeff-Com: 0.715D+00 Coeff: 0.319D-03-0.312D-03-0.523D-02-0.306D-01 0.270D-01 0.294D+00 Coeff: 0.715D+00 Gap= 0.288 Goal= None Shift= 0.000 RMSDP=6.81D-08 MaxDP=4.48D-06 DE=-8.04D-09 OVMax= 1.18D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 3.85D-08 CP: 1.00D+00 1.10D+00 8.62D-01 1.25D+00 9.36D-01 CP: 1.10D+00 1.00D+00 E= -1559.45305591407 Delta-E= -0.000000000856 Rises=F Damp=F DIIS: error= 3.03D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1559.45305591407 IErMin= 8 ErrMin= 3.03D-07 ErrMax= 3.03D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.40D-11 BMatP= 7.04D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.418D-04 0.203D-02-0.107D-02-0.216D-01-0.169D-01 0.267D-01 Coeff-Com: 0.299D+00 0.712D+00 Coeff: -0.418D-04 0.203D-02-0.107D-02-0.216D-01-0.169D-01 0.267D-01 Coeff: 0.299D+00 0.712D+00 Gap= 0.288 Goal= None Shift= 0.000 RMSDP=2.61D-08 MaxDP=1.69D-06 DE=-8.56D-10 OVMax= 4.56D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.51D-08 CP: 1.00D+00 1.10D+00 8.63D-01 1.25D+00 9.49D-01 CP: 1.12D+00 1.10D+00 1.01D+00 E= -1559.45305591437 Delta-E= -0.000000000299 Rises=F Damp=F DIIS: error= 1.08D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1559.45305591437 IErMin= 9 ErrMin= 1.08D-07 ErrMax= 1.08D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-11 BMatP= 9.40D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.488D-04 0.103D-02-0.758D-04-0.754D-02-0.106D-01-0.138D-01 Coeff-Com: 0.775D-01 0.339D+00 0.615D+00 Coeff: -0.488D-04 0.103D-02-0.758D-04-0.754D-02-0.106D-01-0.138D-01 Coeff: 0.775D-01 0.339D+00 0.615D+00 Gap= 0.288 Goal= None Shift= 0.000 RMSDP=8.23D-09 MaxDP=4.40D-07 DE=-2.99D-10 OVMax= 1.19D-06 Error on total polarization charges = 0.01177 SCF Done: E(RM062X) = -1559.45305591 A.U. after 9 cycles NFock= 9 Conv=0.82D-08 -V/T= 2.0037 KE= 1.553659524987D+03 PE=-8.762606881387D+03 EE= 3.097445981955D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.80 (included in total energy above) Leave Link 502 at Wed May 4 18:19:12 2016, MaxMem= 1073741824 cpu: 19423.5 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Wed May 4 18:19:12 2016, MaxMem= 1073741824 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: 1 937 NBasis= 937 NAE= 97 NBE= 97 NFC= 0 NFV= 0 NROrb= 937 NOA= 97 NOB= 97 NVA= 840 NVB= 840 **** Warning!!: The largest alpha MO coefficient is 0.40184716D+02 Leave Link 801 at Wed May 4 18:19:12 2016, MaxMem= 1073741824 cpu: 0.1 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Wed May 4 18:19:12 2016, MaxMem= 1073741824 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 Wed May 4 18:19:13 2016, MaxMem= 1073741824 cpu: 1.4 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Wed May 4 18:19:13 2016, MaxMem= 1073741824 cpu: 0.1 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Wed May 4 18:19:13 2016, MaxMem= 1073741824 cpu: 0.1 (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= 72010 NPrTT= 221433 LenC2= 62568 LenP2D= 133602. 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 = 274 Leave Link 701 at Wed May 4 18:20:11 2016, MaxMem= 1073741824 cpu: 232.9 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed May 4 18:20:11 2016, MaxMem= 1073741824 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 May 4 18:40:45 2016, MaxMem= 1073741824 cpu: 4928.6 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 6.00981991D-01 2.71402393D-01 6.34307009D-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 -0.000577291 0.001008569 0.000909608 2 6 -0.000191316 0.000112578 0.000037898 3 6 -0.000377785 -0.000237286 0.000016394 4 6 -0.000195556 0.000384219 -0.000052926 5 6 -0.000388930 -0.000344025 -0.000092459 6 6 -0.000188846 0.000248661 -0.000145735 7 6 -0.000333321 -0.000073236 -0.000230122 8 8 -0.000171256 0.000428770 0.000428959 9 14 0.000342428 -0.000088382 0.000197698 10 1 0.000341689 0.000054333 -0.000153629 11 6 -0.000513818 0.001456992 0.003814448 12 6 0.000725009 0.000306988 0.000212071 13 6 0.000202816 -0.000008155 0.000060354 14 6 0.000116920 -0.000093971 0.000067790 15 6 0.000158752 -0.000079237 0.000070843 16 6 -0.000037661 -0.000216481 0.000070439 17 6 0.000010471 -0.000200142 0.000066920 18 6 -0.000082143 -0.000289047 0.000087551 19 1 -0.000003763 0.000007933 -0.000000770 20 1 -0.000001605 0.000003341 -0.000001008 21 1 -0.000008221 0.000012093 -0.000002788 22 1 -0.000000803 0.000004675 -0.000004394 23 1 -0.000012622 0.000013609 -0.000009673 24 1 0.000353556 -0.000122364 -0.000052101 25 1 -0.000044240 -0.000032249 -0.000185782 26 6 0.000506331 0.000717304 0.000614628 27 6 0.001628599 0.000151768 -0.000469108 28 1 -0.000001550 0.000000059 -0.000000799 29 1 0.000000474 0.000008638 -0.000035006 30 1 0.000017098 -0.000012813 0.000040434 31 1 -0.000226646 0.000049741 0.000171567 32 1 0.000145206 -0.000093116 0.000064496 33 1 -0.001260140 0.000631014 0.000088671 34 1 0.002302419 -0.001876950 -0.002563458 35 1 -0.002188739 0.000021826 -0.001618064 36 1 -0.000008429 0.000000892 -0.000055039 37 1 -0.000003818 0.000015340 0.000035683 38 6 0.000029952 -0.000174141 -0.000047808 39 6 0.000203797 -0.000088722 0.000191781 40 6 -0.000052643 -0.000276408 -0.000404363 41 6 0.000113648 -0.000002677 0.000170637 42 1 -0.000020941 0.000054179 -0.000000492 43 6 -0.000156466 -0.000197905 -0.000436008 44 1 -0.000016085 -0.000043116 0.000030985 45 6 0.000033280 -0.000104875 -0.000195904 46 1 0.000006727 0.000039625 -0.000016659 47 1 0.000019509 -0.000060969 0.000009440 48 1 -0.000004898 -0.000004960 0.000004017 49 1 -0.000005437 0.000007442 0.000009131 50 1 -0.000183710 -0.001019361 -0.000698349 ------------------------------------------------------------------- Cartesian Forces: Max 0.003814448 RMS 0.000595675 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Wed May 4 18:40:45 2016, MaxMem= 1073741824 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 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 0.240630 1.867444 -0.056700 2 6 1.672405 0.827637 0.415095 3 6 2.035987 0.651885 1.748259 4 6 2.413862 0.176135 -0.570066 5 6 3.117379 -0.149428 2.089244 6 6 3.504267 -0.610747 -0.231990 7 6 3.859533 -0.775473 1.099878 8 8 -0.294475 0.735807 -1.320473 9 14 -1.133419 -0.655580 -1.360902 10 1 -0.945473 1.522716 0.617718 11 6 0.591804 3.048051 -1.444644 12 6 0.525748 3.290606 1.168076 13 6 -0.090802 -2.073108 -0.728845 14 6 0.554126 -2.932910 -1.618625 15 6 0.200708 -2.197097 0.633282 16 6 1.468795 -3.878053 -1.169831 17 6 1.114759 -3.134346 1.088691 18 6 1.753452 -3.974495 0.184053 19 1 0.347695 -2.859173 -2.681327 20 1 -0.282926 -1.540093 1.350434 21 1 1.960728 -4.535790 -1.875813 22 1 1.336997 -3.206584 2.146137 23 1 2.471043 -4.704946 0.536831 24 1 -0.442133 3.804855 1.237644 25 1 0.786945 2.981862 2.178965 26 6 1.039037 4.405572 -0.914536 27 6 1.541391 4.212165 0.522281 28 1 4.703897 -1.399269 1.364466 29 1 1.465308 1.118281 2.539220 30 1 2.119767 0.268036 -1.607645 31 1 1.800737 4.848093 -1.557626 32 1 0.189664 5.092903 -0.898442 33 1 2.527687 3.730982 0.511336 34 1 1.370057 2.554267 -2.018979 35 1 -0.281907 3.088656 -2.084645 36 1 3.375153 -0.284713 3.132048 37 1 4.067551 -1.108416 -1.011027 38 6 -2.698926 -0.495215 -0.333039 39 6 -3.254763 -1.587194 0.336691 40 6 -3.362736 0.732662 -0.239444 41 6 -4.423929 -1.459696 1.076666 42 1 -2.763862 -2.553596 0.287589 43 6 -4.526550 0.870138 0.503002 44 1 -2.960800 1.599274 -0.754989 45 6 -5.058599 -0.229178 1.164639 46 1 -4.836083 -2.320044 1.589194 47 1 -5.020663 1.831921 0.564683 48 1 -5.966396 -0.125892 1.745775 49 1 -1.473321 -0.951769 -2.772159 50 1 1.652710 5.169620 1.037513 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.36205 NET REACTION COORDINATE UP TO THIS POINT = 10.48432 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. Point Number 30 in REVERSE 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 Wed May 4 18:40:45 2016, MaxMem= 1073741824 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 0.240128 1.874109 -0.053018 2 6 0 1.668622 0.830209 0.416111 3 6 0 2.028619 0.646864 1.749191 4 6 0 2.411340 0.184010 -0.571175 5 6 0 3.108869 -0.156719 2.087872 6 6 0 3.500739 -0.605021 -0.235238 7 6 0 3.853042 -0.777140 1.096402 8 8 0 -0.298419 0.739925 -1.314201 9 14 0 -1.130370 -0.655419 -1.358933 10 1 0 -0.947996 1.539285 0.620171 11 6 0 0.578558 3.054000 -1.442847 12 6 0 0.541478 3.295373 1.169785 13 6 0 -0.086550 -2.072716 -0.727491 14 6 0 0.556548 -2.934054 -1.617204 15 6 0 0.203989 -2.198212 0.634728 16 6 0 1.468195 -3.882085 -1.168290 17 6 0 1.115090 -3.138290 1.090254 18 6 0 1.751745 -3.980064 0.185713 19 1 0 0.350882 -2.859380 -2.679975 20 1 0 -0.278186 -1.540310 1.352013 21 1 0 1.958221 -4.541278 -1.874242 22 1 0 1.336231 -3.211955 2.147844 23 1 0 2.466254 -4.713459 0.538669 24 1 0 -0.420756 3.817116 1.250600 25 1 0 0.813260 2.983939 2.176894 26 6 0 1.044511 4.407779 -0.915550 27 6 0 1.557069 4.210181 0.514492 28 1 0 4.696261 -1.403204 1.359173 29 1 0 1.455205 1.107931 2.541383 30 1 0 2.119455 0.282388 -1.608759 31 1 0 1.799279 4.848702 -1.566688 32 1 0 0.198890 5.098844 -0.888414 33 1 0 2.537599 3.726058 0.497328 34 1 0 1.332936 2.549245 -2.061405 35 1 0 -0.323108 3.107368 -2.059435 36 1 0 3.363404 -0.299603 3.130452 37 1 0 4.065847 -1.097889 -1.015959 38 6 0 -2.697971 -0.499470 -0.334039 39 6 0 -3.251111 -1.589441 0.341031 40 6 0 -3.365013 0.727101 -0.247252 41 6 0 -4.420989 -1.461073 1.079739 42 1 0 -2.757234 -2.554594 0.297784 43 6 0 -4.529840 0.865334 0.493444 44 1 0 -2.965091 1.591653 -0.767724 45 6 0 -5.059176 -0.231882 1.160627 46 1 0 -4.830752 -2.319574 1.597230 47 1 0 -5.027314 1.825739 0.548671 48 1 0 -5.967864 -0.128185 1.740292 49 1 0 -1.465986 -0.950760 -2.771431 50 1 0 1.676594 5.165003 1.025734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.830411 0.000000 3 C 2.820069 1.392952 0.000000 4 C 2.799837 1.394251 2.396833 0.000000 5 C 4.115501 2.417255 1.388305 2.770049 0.000000 6 C 4.100107 2.416773 2.769894 1.386439 2.398202 7 C 4.626385 2.796079 2.404671 2.404813 1.386264 8 O 1.779604 2.621332 3.848134 2.864250 4.897722 9 Si 3.159461 3.632110 4.619046 3.724099 5.486375 10 H 1.406033 2.718661 3.306257 3.813295 4.635594 11 C 1.854266 3.096645 4.252774 3.515074 5.401589 12 C 1.898960 2.813452 3.092232 4.025905 4.399013 13 C 4.017345 3.579864 4.243113 3.369971 4.669905 14 C 5.066087 4.420492 5.130554 3.775812 5.287298 15 C 4.130145 3.371094 3.558898 3.464329 3.836358 16 C 5.990472 4.975561 5.416378 4.216539 5.212749 17 C 5.215052 4.063231 3.949192 3.934245 3.722923 18 C 6.050894 4.816504 4.891787 4.283393 4.480844 19 H 5.414711 4.993521 5.892882 4.237305 6.135408 20 H 3.728407 3.207075 3.203564 3.729005 3.732017 21 H 6.886646 5.846576 6.328589 4.922565 6.020523 22 H 5.649184 4.410042 3.940661 4.481238 3.532748 23 H 6.978667 5.602097 5.512708 5.021949 4.855601 24 H 2.431350 3.739450 4.037143 4.953695 5.380580 25 H 2.555916 2.910421 2.668697 4.236194 3.891205 26 C 2.794723 3.868055 4.713151 4.452757 5.840955 27 C 2.741101 3.383244 3.800536 4.256584 4.894223 28 H 5.708956 3.878672 3.386917 3.386200 2.145819 29 H 2.965528 2.153940 1.081182 3.384648 2.130638 30 H 2.913036 2.145567 3.378894 1.082339 3.851861 31 H 3.683796 4.482951 5.357527 4.808849 6.334435 32 H 3.331442 4.699271 5.488624 5.399183 6.704267 33 H 3.001827 3.024510 3.362686 3.701857 4.234635 34 H 2.384042 3.034115 4.315515 2.996345 5.262383 35 H 2.421544 3.909063 5.107870 4.270615 6.295465 36 H 4.961286 3.393584 2.141339 3.852576 1.082672 37 H 4.939246 3.393387 3.852339 2.139740 3.381623 38 C 3.787516 4.625787 5.290990 5.160276 6.300994 39 C 4.933579 5.483075 5.904195 6.003382 6.749332 40 C 3.788192 5.078204 5.751824 5.810863 6.938666 41 C 5.842311 6.540164 6.818285 7.218902 7.708206 42 H 5.359165 5.573068 5.938038 5.913476 6.585239 43 C 4.906001 6.199044 6.681169 7.055325 7.869985 44 H 3.296061 4.842784 5.671387 5.561125 6.935721 45 C 5.830159 6.851686 7.166270 7.679890 8.220851 46 H 6.784108 7.318335 7.474879 7.963530 8.243558 47 H 5.301916 6.770836 7.253770 7.699540 8.514502 48 H 6.764933 7.809475 8.033961 8.697782 9.083431 49 H 4.275568 4.812280 5.933017 4.600271 6.721058 50 H 3.749283 4.377459 4.589215 5.282070 5.612510 6 7 8 9 10 6 C 0.000000 7 C 1.388167 0.000000 8 O 4.172127 5.034593 0.000000 9 Si 4.765753 5.556787 1.625155 0.000000 10 H 5.012087 5.351877 2.191511 2.960885 0.000000 11 C 4.835897 5.643374 2.478020 4.085006 2.980062 12 C 5.093563 5.249496 3.661411 4.979784 2.367373 13 C 3.907055 4.530507 2.880984 1.870029 3.950296 14 C 4.000310 4.783598 3.784297 2.846853 5.223051 15 C 3.763463 3.943117 3.561374 2.852263 3.911032 16 C 3.967489 4.522943 4.950272 4.147319 6.199018 17 C 3.723667 3.615446 4.777024 4.147921 5.133908 18 C 3.824538 3.937452 5.360150 4.663237 6.159592 19 H 4.580445 5.555347 3.904091 2.965924 5.650337 20 H 4.204093 4.208896 3.508358 2.976319 3.235451 21 H 4.534293 5.155949 5.770370 4.990474 7.186198 22 H 4.142496 3.656253 5.502289 4.991741 5.488694 23 H 4.306780 4.210565 6.388735 5.744935 7.124645 24 H 6.094352 6.276648 4.007777 5.226546 2.421557 25 H 5.091321 4.955144 4.296414 5.433663 2.759064 26 C 5.623526 6.230505 3.926263 5.528352 3.815335 27 C 5.246534 5.521185 4.339313 5.865673 3.663360 28 H 2.146745 1.082600 6.056959 6.472782 6.407964 29 H 3.850719 3.375068 4.251606 5.000706 3.106847 30 H 2.140561 3.383168 2.478350 3.391645 3.994643 31 H 5.866074 6.554395 4.620188 6.238699 4.825154 32 H 6.622909 7.198578 4.407810 5.924515 4.032572 33 H 4.496948 4.729490 4.499070 6.008082 4.116605 34 H 4.240714 5.233309 2.548190 4.102587 3.662447 35 H 5.633058 6.518355 2.482090 3.911643 3.166963 36 H 3.382308 2.145960 5.851881 6.362011 5.317066 37 H 1.082494 2.147147 4.744821 5.226287 5.896629 38 C 6.200396 6.711113 2.873094 1.879388 2.851220 39 C 6.847528 7.190230 4.109029 2.873989 3.895020 40 C 6.993800 7.494563 3.246928 2.853213 2.693332 41 C 8.075628 8.302267 5.250802 4.174251 4.612487 42 H 6.576258 6.891508 4.415667 2.999710 4.487440 43 C 8.196531 8.563527 4.603068 4.159374 3.646900 44 H 6.849517 7.454736 2.852230 2.960585 2.449014 45 C 8.681003 8.929113 5.452887 4.686478 4.508983 46 H 8.701228 8.833924 6.195079 5.020073 5.560687 47 H 8.902292 9.270152 5.197281 4.998127 4.089989 48 H 9.684242 9.863364 6.498165 5.769274 5.406867 49 H 5.587501 6.578932 2.518958 1.481558 4.239292 50 H 6.181483 6.328585 5.381197 6.887888 4.494305 11 12 13 14 15 11 C 0.000000 12 C 2.624020 0.000000 13 C 5.218939 5.728042 0.000000 14 C 5.990633 6.824463 1.395373 0.000000 15 C 5.660596 5.529888 1.398500 2.395195 0.000000 16 C 6.998294 7.605347 2.425974 1.389743 2.772096 17 C 6.711849 6.459673 2.425610 2.772005 1.386129 18 C 7.314823 7.440775 2.802008 2.402736 2.402532 19 H 6.045692 7.262091 2.149972 1.085061 3.383190 20 H 5.445451 4.908043 2.155115 3.384606 1.086199 21 H 7.731612 8.525629 3.404397 2.148004 3.855154 22 H 7.261496 6.628239 3.404368 3.854960 2.144567 23 H 8.235486 8.261021 3.885034 3.385417 3.384307 24 H 2.972478 1.097561 6.222111 7.399846 6.078962 25 H 3.628018 1.088634 5.900413 7.034466 5.440972 26 C 1.525737 2.416425 6.581146 7.391410 6.837321 27 C 2.474957 1.515819 6.612020 7.522318 6.550785 28 H 6.683820 6.274927 5.260959 5.323490 4.619238 29 H 4.519931 2.738810 4.814464 5.868481 4.016398 30 H 3.175488 4.391856 3.345087 3.576066 3.854298 31 H 2.174040 3.388683 7.222647 7.881512 7.553157 32 H 2.152424 2.757908 7.179043 8.073816 7.454329 33 H 2.837918 2.149927 6.481676 7.263119 6.368798 34 H 1.098398 3.409355 5.015655 5.555777 5.575123 35 H 1.093632 3.348241 5.353813 6.121123 5.973737 36 H 6.317997 4.973061 5.470817 6.112202 4.451433 37 H 5.438897 6.041474 4.275032 4.006017 4.341592 38 C 4.959057 5.211176 3.073993 4.262113 3.499373 39 C 6.277748 6.239549 3.374869 4.487865 3.520593 40 C 4.732405 4.885150 4.337964 5.537099 4.698204 41 C 7.193386 6.874443 4.735774 5.849706 4.704449 42 H 6.753786 6.772296 2.901026 3.846079 3.001563 43 C 5.885169 5.663991 5.464948 6.690406 5.640427 44 H 3.892519 4.353462 4.659959 5.797033 5.135467 45 C 7.025606 6.618832 5.628558 6.823081 5.643043 46 H 8.208410 7.782750 5.288925 6.303426 5.127354 47 H 6.074584 5.792845 6.421658 7.650240 6.600464 48 H 7.944453 7.376840 6.667909 7.855803 6.602959 49 H 4.688646 6.131292 2.709118 3.058814 3.993353 50 H 3.428688 2.191975 7.652911 8.592691 7.519201 16 17 18 19 20 16 C 0.000000 17 C 2.403941 0.000000 18 C 1.386839 1.390003 0.000000 19 H 2.139978 3.856998 3.380905 0.000000 20 H 3.858197 2.136182 3.381313 4.288660 0.000000 21 H 1.083065 3.386367 2.144996 2.462016 4.941260 22 H 3.385739 1.082971 2.147697 4.939945 2.456438 23 H 2.144997 2.147336 1.083037 4.274585 4.273448 24 H 8.288357 7.124760 8.163931 7.785914 5.360282 25 H 7.665603 6.225236 7.303622 7.612315 4.726574 26 C 8.304531 7.808418 8.489339 7.510388 6.501625 27 C 8.265859 7.384231 8.199153 7.851001 6.094075 28 H 4.790963 3.988437 4.085020 6.108804 4.976341 29 H 6.217885 4.500204 5.614696 6.649937 3.381186 30 H 4.238041 4.471516 4.639379 3.761125 4.223397 31 H 8.746142 8.445087 9.001127 7.921604 7.324899 32 H 9.074501 8.520853 9.273170 8.158807 7.023210 33 H 7.861409 7.035223 7.752354 7.631841 6.032724 34 H 6.494456 6.506033 6.917862 5.531753 5.565213 35 H 7.270170 7.141232 7.718640 6.036673 5.765493 36 H 5.908060 4.156376 4.981438 7.027718 4.238322 37 H 3.810873 4.160088 3.886646 4.435399 4.967258 38 C 5.430930 4.850919 5.673152 4.513103 3.127536 39 C 5.459497 4.692971 5.546870 4.869658 3.140507 40 C 6.741870 6.066423 6.966066 5.708666 4.150578 41 C 6.752587 5.784578 6.726608 6.233897 4.152497 42 H 4.665389 3.995448 4.730266 4.315128 2.878516 43 C 7.827885 6.946253 7.939200 6.911262 4.959922 44 H 7.055231 6.517079 7.362175 5.870612 4.639174 45 C 7.832905 6.824494 7.835048 7.136014 4.960492 46 H 7.054522 6.023318 6.933894 6.740564 4.625283 47 H 8.815830 7.916061 8.932790 7.829399 5.876212 48 H 8.823071 7.723440 8.766188 8.180754 5.875142 49 H 4.446588 5.134184 5.317441 2.636703 4.331424 50 H 9.311658 8.322507 9.183873 8.937590 6.992055 21 22 23 24 25 21 H 0.000000 22 H 4.281489 0.000000 23 H 2.471818 2.474048 0.000000 24 H 9.235091 7.300677 9.033957 0.000000 25 H 8.622733 6.217993 8.041524 1.753568 0.000000 26 C 9.046523 8.217654 9.345218 2.681062 3.412332 27 C 9.080474 7.602941 8.969870 2.146659 2.195564 28 H 5.272509 3.896586 4.074794 7.310772 5.915520 29 H 7.187790 4.339405 6.238723 3.539072 2.016023 30 H 4.833656 5.189984 5.448872 5.207966 4.830703 31 H 9.396360 8.887427 9.813884 3.732269 4.296973 32 H 9.848810 8.920863 10.171470 2.569469 3.774439 33 H 8.620259 7.232117 8.439920 3.054107 2.518933 34 H 7.120500 7.135069 7.796901 3.956299 4.292108 35 H 7.983768 7.771001 8.700346 3.386681 4.387830 36 H 6.709196 3.681948 5.196570 5.899245 4.265461 37 H 4.127428 4.682919 4.248284 7.030232 6.118410 38 C 6.355199 5.458215 6.722243 5.131248 5.546861 39 C 6.384192 5.190456 6.518191 6.170015 6.387903 40 C 7.664185 6.584401 8.013803 4.523318 5.331769 41 C 7.675154 6.111630 7.635764 6.624979 6.954081 42 H 5.558788 4.539967 5.657168 6.853151 6.852359 43 C 8.771107 7.332948 8.948202 5.115748 5.989258 44 H 7.942054 7.076479 8.423812 3.936999 4.988504 45 C 8.776398 7.124371 8.780858 6.157713 6.771987 46 H 7.942118 6.255494 7.752260 7.564865 7.766475 47 H 9.757413 8.272268 9.945591 5.067413 6.172912 48 H 9.765401 7.938863 9.674864 6.824633 7.473927 49 H 5.042019 6.096285 6.370022 6.324704 6.720322 50 H 10.134153 8.458629 9.921936 2.503245 2.612959 26 27 28 29 30 26 C 0.000000 27 C 1.531921 0.000000 28 H 7.230295 6.486763 0.000000 29 H 4.796671 3.707104 4.267067 0.000000 30 H 4.319132 4.500226 4.276654 4.283273 0.000000 31 H 1.089985 2.190361 7.485953 5.566687 4.577719 32 H 1.092420 2.145348 8.219162 5.410104 5.235047 33 H 2.165705 1.093667 5.631334 3.493469 4.058240 34 H 2.202345 3.073140 6.215638 4.824727 2.441750 35 H 2.206790 3.372887 7.564800 5.322375 3.761614 36 H 6.626224 5.517631 2.476262 2.443232 4.934191 37 H 6.280998 6.067277 2.476266 4.933131 2.458661 38 C 6.198825 6.403608 7.639265 5.301005 5.044186 39 C 7.483182 7.535536 8.014488 5.853782 6.012354 40 C 5.782553 6.077746 8.491345 5.581757 5.668409 41 C 8.264158 8.259529 9.121715 6.577677 7.283206 42 H 8.024966 8.026354 7.616222 6.016017 5.955289 43 C 6.753338 6.945424 9.540267 6.330377 6.998015 44 H 4.901972 5.380586 8.496421 5.542850 5.317342 45 C 7.943045 7.995256 9.827511 6.792550 7.711466 46 H 9.278473 9.198602 9.573943 7.221666 8.084179 47 H 6.758546 7.002917 10.277689 6.819765 7.623172 48 H 8.763669 8.772038 10.746837 7.567806 8.762959 49 H 6.201680 6.824329 7.432354 6.402933 3.965835 50 H 2.177498 1.089651 7.236775 4.336593 5.565664 31 32 33 34 35 31 H 0.000000 32 H 1.756095 0.000000 33 H 2.462845 3.045387 0.000000 34 H 2.397859 3.026950 3.063204 0.000000 35 H 2.789188 2.368491 3.886317 1.747566 0.000000 36 H 7.142455 7.436980 4.880701 6.260520 7.220302 37 H 6.387690 7.305417 5.281671 4.675826 6.167330 38 C 7.095606 6.327738 6.779193 5.341036 4.650404 39 C 8.402113 7.625431 7.860542 6.626756 6.032864 40 C 6.737835 5.676675 6.662505 5.355566 4.266482 41 C 9.247085 8.261321 8.698706 7.684861 6.893309 42 H 8.890830 8.289804 8.217156 6.953016 6.598429 43 C 7.756875 6.495617 7.624464 6.613241 5.407450 44 H 5.826314 4.725012 6.036194 4.589513 3.308472 45 C 8.960412 7.762891 8.591638 7.679534 6.629459 46 H 10.264106 9.301003 9.594376 8.664990 7.946179 47 H 7.759860 6.331796 7.800113 6.912940 5.529408 48 H 9.799696 8.500635 9.420353 8.655820 7.534588 49 H 6.763662 6.550975 6.970373 4.537415 4.275689 50 H 2.614526 2.419080 1.758154 4.060876 4.213186 36 37 38 39 40 36 H 0.000000 37 H 4.280585 0.000000 38 C 6.984477 6.824394 0.000000 39 C 7.293584 7.457943 1.396323 0.000000 40 C 7.598329 7.690200 1.398911 2.392784 0.000000 41 C 8.133340 8.749300 2.427394 1.389527 2.768410 42 H 7.111343 7.099461 2.150871 1.085036 3.381712 43 C 8.403226 8.945299 2.429643 2.772057 1.387286 44 H 7.669582 7.531889 2.152262 3.380903 1.085486 45 C 8.650124 9.420909 2.807297 2.404954 2.402490 46 H 8.577602 9.352580 3.404604 2.146252 3.851328 47 H 9.032543 9.678907 3.407582 3.855057 2.145634 48 H 9.435810 10.450484 3.890103 3.387322 3.384772 49 H 7.653707 5.805558 2.768091 3.644448 3.576731 50 H 6.094021 7.007200 7.285057 8.388897 6.836173 41 42 43 44 45 41 C 0.000000 42 H 2.139001 0.000000 43 C 2.401616 3.856983 0.000000 44 H 3.853816 4.286009 2.136943 0.000000 45 C 1.387348 3.382074 1.388961 3.380681 0.000000 46 H 1.082925 2.458307 3.384159 4.936739 2.145054 47 H 3.384198 4.939992 1.083009 2.457734 2.146930 48 H 2.146099 4.275095 2.147003 4.273715 1.082811 49 H 4.880981 3.695901 4.831647 3.567355 5.374837 50 H 9.004905 8.932016 7.569036 6.126219 8.632216 46 47 48 49 50 46 H 0.000000 47 H 4.280389 0.000000 48 H 2.472989 2.474352 0.000000 49 H 5.681593 5.604916 6.426444 0.000000 50 H 9.934337 7.504709 9.325566 7.854732 0.000000 Symmetry turned off by external request. Stoichiometry C22H25OPSi Framework group C1[X(C22H25OPSi)] Deg. of freedom 144 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2239941 0.1996912 0.1284965 Leave Link 202 at Wed May 4 18:40:46 2016, MaxMem= 1073741824 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. 937 basis functions, 1511 primitive gaussians, 1062 cartesian basis functions 97 alpha electrons 97 beta electrons nuclear repulsion energy 2551.9425714997 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= 50 NActive= 50 NUniq= 50 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= -0.0044140737 Hartrees. Nuclear repulsion after empirical dispersion term = 2551.9381574259 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= 50. 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 : 1,4-Dioxane, Eps= 2.079130 Eps(inf)= 1.922800 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 50 GePol: Total number of spheres = 50 GePol: Number of exposed spheres = 49 ( 98.00%) GePol: Number of points = 3774 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 = 256 GePol: Fraction of low-weight points (<1% of avg) = 6.78% GePol: Cavity surface area = 409.303 Ang**2 GePol: Cavity volume = 526.293 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0092434197 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2551.9289140062 Hartrees. Leave Link 301 at Wed May 4 18:40:46 2016, MaxMem= 1073741824 cpu: 0.6 (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= 72010 NPrTT= 221433 LenC2= 62563 LenP2D= 133594. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 937 RedAO= T EigKep= 5.78D-06 NBF= 937 NBsUse= 937 1.00D-06 EigRej= -1.00D+00 NBFU= 937 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= 1041 1041 1042 1042 1042 MxSgAt= 50 MxSgA2= 50. Leave Link 302 at Wed May 4 18:40:51 2016, MaxMem= 1073741824 cpu: 18.9 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed May 4 18:40:51 2016, MaxMem= 1073741824 cpu: 1.3 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "red1_m1IRC2r_H25C22OSiP_m062xdef2tzvp_373diosmd.chk" B after Tr= -0.000080 -0.000022 -0.000238 Rot= 1.000000 0.000026 -0.000038 0.000020 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= -1558.87105743142 Leave Link 401 at Wed May 4 18:41:16 2016, MaxMem= 1073741824 cpu: 99.8 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 3402318 IEndB= 3402318 NGot= 1073741824 MDV= 1071472637 LenX= 1071472637 LenY= 1070343731 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= 42729228. Iteration 1 A*A^-1 deviation from unit magnitude is 1.13D-14 for 2704. Iteration 1 A*A^-1 deviation from orthogonality is 6.64D-15 for 2739 1896. Iteration 1 A^-1*A deviation from unit magnitude is 9.10D-15 for 2719. Iteration 1 A^-1*A deviation from orthogonality is 5.48D-14 for 2888 2846. E= -1559.45262868643 DIIS: error= 5.37D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1559.45262868643 IErMin= 1 ErrMin= 5.37D-04 ErrMax= 5.37D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.31D-04 BMatP= 4.31D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.37D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.694 Goal= None Shift= 0.000 RMSDP=4.36D-05 MaxDP=2.22D-03 OVMax= 4.00D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 4.36D-05 CP: 1.00D+00 E= -1559.45318814307 Delta-E= -0.000559456643 Rises=F Damp=F DIIS: error= 1.36D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1559.45318814307 IErMin= 2 ErrMin= 1.36D-04 ErrMax= 1.36D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.98D-05 BMatP= 4.31D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.36D-03 Coeff-Com: -0.500D-01 0.105D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.499D-01 0.105D+01 Gap= 0.289 Goal= None Shift= 0.000 RMSDP=9.05D-06 MaxDP=8.42D-04 DE=-5.59D-04 OVMax= 1.53D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 8.24D-06 CP: 1.00D+00 1.09D+00 E= -1559.45321199697 Delta-E= -0.000023853907 Rises=F Damp=F DIIS: error= 1.04D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1559.45321199697 IErMin= 3 ErrMin= 1.04D-04 ErrMax= 1.04D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-05 BMatP= 1.98D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.04D-03 Coeff-Com: -0.620D-01 0.479D+00 0.583D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.619D-01 0.479D+00 0.583D+00 Gap= 0.289 Goal= None Shift= 0.000 RMSDP=3.91D-06 MaxDP=4.52D-04 DE=-2.39D-05 OVMax= 6.06D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 3.05D-06 CP: 1.00D+00 1.11D+00 7.25D-01 E= -1559.45322451469 Delta-E= -0.000012517717 Rises=F Damp=F DIIS: error= 1.52D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1559.45322451469 IErMin= 4 ErrMin= 1.52D-05 ErrMax= 1.52D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.36D-07 BMatP= 1.24D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.563D-02-0.251D-01 0.977D-01 0.933D+00 Coeff: -0.563D-02-0.251D-01 0.977D-01 0.933D+00 Gap= 0.289 Goal= None Shift= 0.000 RMSDP=1.33D-06 MaxDP=6.73D-05 DE=-1.25D-05 OVMax= 1.57D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 1.03D-06 CP: 1.00D+00 1.11D+00 8.22D-01 1.06D+00 E= -1559.45322495437 Delta-E= -0.000000439674 Rises=F Damp=F DIIS: error= 8.47D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1559.45322495437 IErMin= 5 ErrMin= 8.47D-06 ErrMax= 8.47D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.74D-08 BMatP= 3.36D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.130D-02-0.445D-01 0.909D-02 0.453D+00 0.581D+00 Coeff: 0.130D-02-0.445D-01 0.909D-02 0.453D+00 0.581D+00 Gap= 0.289 Goal= None Shift= 0.000 RMSDP=4.78D-07 MaxDP=3.36D-05 DE=-4.40D-07 OVMax= 1.00D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 3.51D-07 CP: 1.00D+00 1.11D+00 8.19D-01 1.13D+00 7.88D-01 E= -1559.45322505580 Delta-E= -0.000000101432 Rises=F Damp=F DIIS: error= 2.66D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1559.45322505580 IErMin= 6 ErrMin= 2.66D-06 ErrMax= 2.66D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.20D-09 BMatP= 9.74D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.133D-02-0.178D-01-0.833D-02 0.904D-01 0.266D+00 0.669D+00 Coeff: 0.133D-02-0.178D-01-0.833D-02 0.904D-01 0.266D+00 0.669D+00 Gap= 0.289 Goal= None Shift= 0.000 RMSDP=1.81D-07 MaxDP=6.20D-06 DE=-1.01D-07 OVMax= 2.59D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.25D-07 CP: 1.00D+00 1.11D+00 8.28D-01 1.14D+00 8.49D-01 CP: 7.57D-01 E= -1559.45322506598 Delta-E= -0.000000010177 Rises=F Damp=F DIIS: error= 5.99D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1559.45322506598 IErMin= 7 ErrMin= 5.99D-07 ErrMax= 5.99D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.52D-10 BMatP= 9.20D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.396D-03-0.255D-02-0.427D-02-0.103D-01 0.467D-01 0.263D+00 Coeff-Com: 0.707D+00 Coeff: 0.396D-03-0.255D-02-0.427D-02-0.103D-01 0.467D-01 0.263D+00 Coeff: 0.707D+00 Gap= 0.289 Goal= None Shift= 0.000 RMSDP=5.53D-08 MaxDP=3.44D-06 DE=-1.02D-08 OVMax= 6.75D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 3.76D-08 CP: 1.00D+00 1.11D+00 8.28D-01 1.14D+00 8.60D-01 CP: 8.50D-01 8.85D-01 E= -1559.45322506674 Delta-E= -0.000000000760 Rises=F Damp=F DIIS: error= 2.95D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1559.45322506674 IErMin= 8 ErrMin= 2.95D-07 ErrMax= 2.95D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-10 BMatP= 7.52D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.150D-04 0.148D-02-0.775D-03-0.179D-01-0.176D-01 0.203D-01 Coeff-Com: 0.310D+00 0.705D+00 Coeff: -0.150D-04 0.148D-02-0.775D-03-0.179D-01-0.176D-01 0.203D-01 Coeff: 0.310D+00 0.705D+00 Gap= 0.289 Goal= None Shift= 0.000 RMSDP=1.84D-08 MaxDP=8.32D-07 DE=-7.60D-10 OVMax= 3.24D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.32D-08 CP: 1.00D+00 1.11D+00 8.28D-01 1.15D+00 8.67D-01 CP: 8.57D-01 9.60D-01 9.02D-01 E= -1559.45322506726 Delta-E= -0.000000000519 Rises=F Damp=F DIIS: error= 1.01D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1559.45322506726 IErMin= 9 ErrMin= 1.01D-07 ErrMax= 1.01D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D-11 BMatP= 1.12D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.418D-04 0.956D-03-0.133D-04-0.779D-02-0.125D-01-0.135D-01 Coeff-Com: 0.888D-01 0.341D+00 0.603D+00 Coeff: -0.418D-04 0.956D-03-0.133D-04-0.779D-02-0.125D-01-0.135D-01 Coeff: 0.888D-01 0.341D+00 0.603D+00 Gap= 0.289 Goal= None Shift= 0.000 RMSDP=5.50D-09 MaxDP=4.46D-07 DE=-5.19D-10 OVMax= 1.11D-06 Error on total polarization charges = 0.01178 SCF Done: E(RM062X) = -1559.45322507 A.U. after 9 cycles NFock= 9 Conv=0.55D-08 -V/T= 2.0037 KE= 1.553648790358D+03 PE=-8.762373999306D+03 EE= 3.097343069875D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.80 (included in total energy above) Leave Link 502 at Wed May 4 20:02:23 2016, MaxMem= 1073741824 cpu: 19440.0 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Wed May 4 20:02:23 2016, MaxMem= 1073741824 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: 1 937 NBasis= 937 NAE= 97 NBE= 97 NFC= 0 NFV= 0 NROrb= 937 NOA= 97 NOB= 97 NVA= 840 NVB= 840 **** Warning!!: The largest alpha MO coefficient is 0.40114962D+02 Leave Link 801 at Wed May 4 20:02:23 2016, MaxMem= 1073741824 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Wed May 4 20:02:23 2016, MaxMem= 1073741824 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 Wed May 4 20:02:23 2016, MaxMem= 1073741824 cpu: 1.0 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Wed May 4 20:02:23 2016, MaxMem= 1073741824 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Wed May 4 20:02:23 2016, MaxMem= 1073741824 cpu: 0.1 (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= 72010 NPrTT= 221433 LenC2= 62563 LenP2D= 133594. 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 = 274 Leave Link 701 at Wed May 4 20:03:22 2016, MaxMem= 1073741824 cpu: 232.5 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed May 4 20:03:22 2016, MaxMem= 1073741824 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 May 4 20:23:51 2016, MaxMem= 1073741824 cpu: 4912.1 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 6.02154055D-01 2.78313611D-01 6.34429847D-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 0.000107229 0.000896354 0.000154274 2 6 -0.000167845 0.000077361 0.000092162 3 6 -0.000358066 -0.000305145 0.000009128 4 6 -0.000083369 0.000401030 -0.000093853 5 6 -0.000394727 -0.000472929 -0.000063619 6 6 -0.000112347 0.000262627 -0.000160738 7 6 -0.000323510 -0.000142758 -0.000200914 8 8 -0.000323652 -0.000017458 0.000427807 9 14 0.000443030 0.000117310 0.000265862 10 1 -0.000050232 -0.000094055 0.000057488 11 6 -0.001087006 -0.001202898 -0.004368404 12 6 0.000816618 0.000253701 0.000219358 13 6 0.000216187 0.000024394 0.000075703 14 6 0.000112131 -0.000055665 0.000070176 15 6 0.000180891 -0.000056801 0.000069397 16 6 -0.000068532 -0.000212397 0.000058805 17 6 0.000006812 -0.000212264 0.000067039 18 6 -0.000116905 -0.000313385 0.000072641 19 1 -0.000013749 0.000004446 -0.000004671 20 1 -0.000017365 -0.000001721 -0.000004832 21 1 0.000003121 0.000025854 -0.000006519 22 1 0.000000724 0.000022484 -0.000007818 23 1 0.000006137 0.000042908 -0.000012348 24 1 -0.000025685 -0.000078925 -0.000037138 25 1 -0.000132615 -0.000015903 -0.000113275 26 6 -0.000218243 -0.000194491 -0.000590782 27 6 0.000197237 -0.000348948 -0.000521696 28 1 0.000027557 0.000012746 0.000020003 29 1 0.000032902 0.000030320 -0.000036987 30 1 0.000019655 -0.000038707 0.000042305 31 1 0.000257713 -0.000058991 -0.000014433 32 1 -0.000012227 0.000124952 -0.000063933 33 1 0.000835397 -0.000515972 -0.000047853 34 1 -0.002714613 0.002178771 0.002863904 35 1 0.002754691 -0.000140808 0.001856821 36 1 0.000027750 0.000042977 -0.000052784 37 1 0.000008516 -0.000033203 0.000046900 38 6 0.000044011 -0.000179211 -0.000022350 39 6 0.000223488 -0.000085478 0.000252657 40 6 -0.000098174 -0.000271045 -0.000406541 41 6 0.000143830 -0.000010259 0.000204974 42 1 -0.000035355 0.000044792 -0.000033632 43 6 -0.000185596 -0.000207098 -0.000488764 44 1 0.000007568 0.000008192 0.000061579 45 6 -0.000001920 -0.000128232 -0.000199378 46 1 -0.000013317 0.000023481 -0.000035525 47 1 0.000037451 -0.000024379 0.000054561 48 1 0.000000107 0.000001420 0.000018311 49 1 -0.000027169 0.000008517 0.000000883 50 1 0.000071466 0.000814488 0.000526049 ------------------------------------------------------------------- Cartesian Forces: Max 0.004368404 RMS 0.000635101 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Wed May 4 20:23:51 2016, MaxMem= 1073741824 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 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 0.240128 1.874109 -0.053018 2 6 1.668622 0.830209 0.416111 3 6 2.028619 0.646864 1.749191 4 6 2.411340 0.184010 -0.571175 5 6 3.108869 -0.156719 2.087872 6 6 3.500739 -0.605021 -0.235238 7 6 3.853042 -0.777140 1.096402 8 8 -0.298419 0.739925 -1.314201 9 14 -1.130370 -0.655419 -1.358933 10 1 -0.947996 1.539285 0.620171 11 6 0.578558 3.054000 -1.442847 12 6 0.541478 3.295373 1.169785 13 6 -0.086550 -2.072716 -0.727491 14 6 0.556548 -2.934054 -1.617204 15 6 0.203989 -2.198212 0.634728 16 6 1.468195 -3.882085 -1.168290 17 6 1.115090 -3.138290 1.090254 18 6 1.751745 -3.980064 0.185713 19 1 0.350882 -2.859380 -2.679975 20 1 -0.278186 -1.540310 1.352013 21 1 1.958221 -4.541278 -1.874242 22 1 1.336231 -3.211955 2.147844 23 1 2.466254 -4.713459 0.538669 24 1 -0.420756 3.817116 1.250600 25 1 0.813260 2.983939 2.176894 26 6 1.044511 4.407779 -0.915550 27 6 1.557069 4.210181 0.514492 28 1 4.696261 -1.403204 1.359173 29 1 1.455205 1.107931 2.541383 30 1 2.119455 0.282388 -1.608759 31 1 1.799279 4.848702 -1.566688 32 1 0.198890 5.098844 -0.888414 33 1 2.537599 3.726058 0.497328 34 1 1.332936 2.549245 -2.061405 35 1 -0.323108 3.107368 -2.059435 36 1 3.363404 -0.299603 3.130452 37 1 4.065847 -1.097889 -1.015959 38 6 -2.697971 -0.499470 -0.334039 39 6 -3.251111 -1.589441 0.341031 40 6 -3.365013 0.727101 -0.247252 41 6 -4.420989 -1.461073 1.079739 42 1 -2.757234 -2.554594 0.297784 43 6 -4.529840 0.865334 0.493444 44 1 -2.965091 1.591653 -0.767724 45 6 -5.059176 -0.231882 1.160627 46 1 -4.830752 -2.319574 1.597230 47 1 -5.027314 1.825739 0.548671 48 1 -5.967864 -0.128185 1.740292 49 1 -1.465986 -0.950760 -2.771431 50 1 1.676594 5.165003 1.025734 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.35247 NET REACTION COORDINATE UP TO THIS POINT = 10.83679 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. Point Number 31 in REVERSE 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 Wed May 4 20:23:52 2016, MaxMem= 1073741824 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 0.238271 1.881600 -0.049500 2 6 0 1.665209 0.833128 0.416154 3 6 0 2.020857 0.640819 1.749372 4 6 0 2.410112 0.192269 -0.572875 5 6 0 3.099180 -0.166067 2.086298 6 6 0 3.497932 -0.599754 -0.238531 7 6 0 3.846057 -0.780554 1.093073 8 8 0 -0.302053 0.743355 -1.307337 9 14 0 -1.126785 -0.655300 -1.356269 10 1 0 -0.950193 1.553891 0.625039 11 6 0 0.563274 3.061857 -1.442464 12 6 0 0.556739 3.300879 1.172046 13 6 0 -0.081711 -2.072277 -0.725778 14 6 0 0.559049 -2.935223 -1.615672 15 6 0 0.207844 -2.199610 0.636463 16 6 0 1.467242 -3.886656 -1.166887 17 6 0 1.115521 -3.143071 1.091886 18 6 0 1.749696 -3.986566 0.187212 19 1 0 0.353938 -2.859348 -2.678464 20 1 0 -0.272861 -1.540826 1.353918 21 1 0 1.955594 -4.546820 -1.873075 22 1 0 1.335895 -3.217936 2.149551 23 1 0 2.461744 -4.722362 0.540077 24 1 0 -0.401128 3.829029 1.260655 25 1 0 0.835788 2.987866 2.176322 26 6 0 1.045239 4.412499 -0.918661 27 6 0 1.573123 4.208014 0.506308 28 1 0 4.688217 -1.408606 1.354523 29 1 0 1.445285 1.097639 2.542539 30 1 0 2.121318 0.296914 -1.610739 31 1 0 1.801854 4.842924 -1.575710 32 1 0 0.209016 5.116023 -0.883111 33 1 0 2.550203 3.712054 0.475089 34 1 0 1.313681 2.560938 -2.050580 35 1 0 -0.333355 3.116022 -2.052103 36 1 0 3.350551 -0.315716 3.128702 37 1 0 4.065072 -1.088370 -1.020442 38 6 0 -2.696360 -0.503496 -0.334406 39 6 0 -3.246800 -1.591439 0.346014 40 6 0 -3.366875 0.721746 -0.254952 41 6 0 -4.417650 -1.462279 1.083045 42 1 0 -2.750290 -2.555424 0.307944 43 6 0 -4.533070 0.860604 0.483420 44 1 0 -2.968260 1.584718 -0.778936 45 6 0 -5.059692 -0.234523 1.156216 46 1 0 -4.825533 -2.319075 1.604802 47 1 0 -5.033227 1.819872 0.533323 48 1 0 -5.969265 -0.130371 1.734438 49 1 0 -1.458976 -0.949531 -2.769915 50 1 0 1.710132 5.161971 1.019456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.830924 0.000000 3 C 2.820123 1.393176 0.000000 4 C 2.800831 1.394187 2.396987 0.000000 5 C 4.115747 2.417446 1.388295 2.770274 0.000000 6 C 4.101005 2.416741 2.769933 1.386520 2.398316 7 C 4.626949 2.796120 2.404659 2.404933 1.386332 8 O 1.780366 2.616983 3.840559 2.863385 4.890010 9 Si 3.163366 3.626586 4.607882 3.720446 5.472604 10 H 1.405291 2.720930 3.305293 3.818463 4.635833 11 C 1.854449 3.104184 4.263073 3.521581 5.413176 12 C 1.899460 2.808892 3.090771 4.017859 4.395404 13 C 4.024039 3.577306 4.231791 3.370569 4.653975 14 C 5.075193 4.421807 5.123327 3.780882 5.274948 15 C 4.138568 3.371936 3.548749 3.468944 3.820621 16 C 6.002642 4.982126 5.413787 4.228415 5.204731 17 C 5.226820 4.070495 3.945851 3.946123 3.712992 18 C 6.064307 4.825869 4.891479 4.298436 4.474802 19 H 5.422308 4.993043 5.885195 4.239544 6.123159 20 H 3.734145 3.204868 3.190157 3.730214 3.714432 21 H 6.899218 5.853950 6.327557 4.935188 6.014601 22 H 5.660908 4.418624 3.939455 4.493890 3.525206 23 H 6.993122 5.613670 5.515477 5.039338 4.853550 24 H 2.432656 3.736088 4.033552 4.948831 5.375373 25 H 2.556391 2.903279 2.663702 4.225155 3.883084 26 C 2.795011 3.870141 4.721843 4.448908 5.849079 27 C 2.739152 3.377345 3.804018 4.241626 4.894670 28 H 5.709532 3.878722 3.386865 3.386358 2.145795 29 H 2.964818 2.154031 1.081241 3.384729 2.130840 30 H 2.914543 2.145659 3.379158 1.082365 3.852097 31 H 3.680156 4.479359 5.363004 4.796274 6.339033 32 H 3.340247 4.706567 5.499107 5.402260 6.713487 33 H 2.995127 3.012458 3.366971 3.675152 4.235233 34 H 2.371145 3.032108 4.315854 2.999395 5.266719 35 H 2.420945 3.911286 5.110789 4.273530 6.299268 36 H 4.961396 3.393838 2.141400 3.852810 1.082676 37 H 4.940431 3.393421 3.852373 2.139917 3.381631 38 C 3.792349 4.623115 5.282398 5.159168 6.289829 39 C 4.936006 5.478255 5.890722 6.002219 6.732885 40 C 3.792697 5.077860 5.749045 5.809905 6.933940 41 C 5.843097 6.535657 6.805981 7.217890 7.693465 42 H 5.361572 5.566923 5.920940 5.912310 6.564135 43 C 4.908373 6.198705 6.678690 7.054800 7.866035 44 H 3.301826 4.843776 5.672264 5.559520 6.934597 45 C 5.830963 6.849223 7.159066 7.679184 8.211999 46 H 6.784136 7.312934 7.460223 7.962643 8.226078 47 H 5.303978 6.771738 7.254588 7.699095 8.514207 48 H 6.764906 7.807137 8.027266 8.697226 9.075338 49 H 4.277453 4.805147 5.921352 4.593532 6.706222 50 H 3.750983 4.370912 4.590223 5.265304 5.608529 6 7 8 9 10 6 C 0.000000 7 C 1.388182 0.000000 8 O 4.169673 5.029024 0.000000 9 Si 4.758196 5.544738 1.624442 0.000000 10 H 5.016946 5.354689 2.193429 2.972758 0.000000 11 C 4.844489 5.654179 2.478407 4.084236 2.973064 12 C 5.084809 5.242513 3.664122 4.987782 2.371081 13 C 3.901228 4.517093 2.883495 1.870166 3.965862 14 C 3.998495 4.773293 3.790581 2.847346 5.239346 15 C 3.761627 3.931769 3.563621 2.852562 3.928097 16 C 3.973572 4.518192 4.958542 4.148072 6.217278 17 C 3.730194 3.610722 4.782269 4.148542 5.152337 18 C 3.835112 3.936220 5.368008 4.664098 6.178815 19 H 4.576433 5.544436 3.910215 2.966238 5.664854 20 H 4.200046 4.196610 3.507223 2.976316 3.250741 21 H 4.542011 5.153314 5.779532 4.991200 7.204363 22 H 4.151171 3.654845 5.506794 4.992261 5.506421 23 H 4.321552 4.214259 6.397310 5.745838 7.144220 24 H 6.088050 6.270161 4.015692 5.242526 2.425229 25 H 5.078341 4.943292 4.297486 5.440914 2.766313 26 C 5.621473 6.233735 3.927962 5.530983 3.812663 27 C 5.232046 5.513286 4.336987 5.866048 3.664094 28 H 2.146821 1.082607 6.051382 6.459884 6.410943 29 H 3.850825 3.375244 4.242671 4.988892 3.102142 30 H 2.140568 3.383232 2.482759 3.394354 4.001609 31 H 5.855550 6.551692 4.615725 6.233422 4.820249 32 H 6.625900 7.204373 4.422825 5.942761 4.038200 33 H 4.472039 4.716426 4.486154 5.995656 4.114963 34 H 4.247876 5.240330 2.542954 4.096599 3.646670 35 H 5.636914 6.522494 2.487008 3.916196 3.160354 36 H 3.382404 2.146016 5.843080 6.346401 5.316027 37 H 1.082487 2.147013 4.744397 5.220700 5.902714 38 C 6.195782 6.702065 2.869484 1.879046 2.863997 39 C 6.842261 7.178040 4.105651 2.875515 3.904531 40 C 6.990866 7.490024 3.240542 2.850817 2.703184 41 C 8.071366 8.291785 5.245653 4.175076 4.618475 42 H 6.569898 6.875928 4.414175 3.002640 4.497485 43 C 8.194562 8.560073 4.595874 4.157547 3.652083 44 H 6.846575 7.452103 2.845304 2.956691 2.458596 45 C 8.678227 8.922696 5.446142 4.685871 4.513154 46 H 8.696781 8.821870 6.190387 5.021636 5.565794 47 H 8.901181 9.269154 5.189501 4.995730 4.092717 48 H 9.681980 9.857719 6.490999 5.768676 5.409121 49 H 5.576844 6.564648 2.518624 1.481661 4.248729 50 H 6.162486 6.315156 5.383960 6.894404 4.500126 11 12 13 14 15 11 C 0.000000 12 C 2.625421 0.000000 13 C 5.223885 5.734122 0.000000 14 C 5.999583 6.830838 1.395407 0.000000 15 C 5.668448 5.537504 1.398484 2.395117 0.000000 16 C 7.012485 7.613165 2.426068 1.389765 2.772054 17 C 6.725254 6.468628 2.425669 2.771955 1.386148 18 C 7.331011 7.449826 2.802161 2.402780 2.402572 19 H 6.052453 7.267458 2.149942 1.085060 3.383096 20 H 5.450098 4.915630 2.155021 3.384506 1.086192 21 H 7.746997 8.533225 3.404448 2.147985 3.855102 22 H 7.275666 6.637586 3.404359 3.854909 2.144510 23 H 8.254013 8.270479 3.885164 3.385464 3.384322 24 H 2.970770 1.097407 6.234851 7.412848 6.091384 25 H 3.629786 1.088308 5.905001 7.038380 5.447512 26 C 1.526726 2.417724 6.584796 7.396704 6.843948 27 C 2.476122 1.516291 6.610489 7.520438 6.552753 28 H 6.695023 6.267508 5.245982 5.310616 4.605979 29 H 4.529497 2.742632 4.802290 5.860044 4.004527 30 H 3.178165 4.383560 3.354036 3.589905 3.865739 31 H 2.173484 3.387976 7.217354 7.876911 7.551944 32 H 2.158233 2.763933 7.195897 8.092078 7.471786 33 H 2.836838 2.151444 6.467422 7.247225 6.360854 34 H 1.088042 3.392019 5.016862 5.564747 5.577266 35 H 1.085604 3.349862 5.361055 6.132245 5.981408 36 H 6.330282 4.971282 5.451876 6.096178 4.431356 37 H 5.446565 6.031659 4.272085 4.007164 4.342626 38 C 4.956284 5.227362 3.074189 4.260591 3.500541 39 C 6.274431 6.251721 3.376053 4.487589 3.519772 40 C 4.725714 4.907442 4.338265 5.535148 4.701867 41 C 7.187183 6.887680 4.737542 5.849801 4.705133 42 H 6.752591 6.780811 2.902297 3.846592 2.997513 43 C 5.875990 5.686413 5.466127 6.689108 5.644873 44 H 3.885092 4.379173 4.659249 5.794127 5.139273 45 C 7.016908 6.636536 5.630234 6.822565 5.646117 46 H 8.202408 7.793588 5.291159 6.304349 5.127069 47 H 6.063587 5.817995 6.422746 7.648703 6.605732 48 H 7.934550 7.394490 6.669854 7.855527 6.606358 49 H 4.684320 6.137438 2.708489 3.057397 3.993044 50 H 3.433192 2.194827 7.654469 8.592639 7.523060 16 17 18 19 20 16 C 0.000000 17 C 2.403889 0.000000 18 C 1.386848 1.389999 0.000000 19 H 2.140017 3.856948 3.380956 0.000000 20 H 3.858152 2.136224 3.381358 4.288529 0.000000 21 H 1.083054 3.386329 2.145008 2.462015 4.941204 22 H 3.385735 1.082971 2.147743 4.939894 2.456384 23 H 2.145032 2.147316 1.083015 4.274655 4.273473 24 H 8.301540 7.137149 8.176910 7.798793 5.372197 25 H 7.670387 6.232387 7.309890 7.615185 4.734396 26 C 8.313584 7.818816 8.500795 7.513625 6.507233 27 C 8.266467 7.388555 8.202691 7.847088 6.097152 28 H 4.782565 3.980138 4.079632 6.095540 4.962840 29 H 6.213174 4.494081 5.611540 6.641360 3.365464 30 H 4.257591 4.488798 4.660358 3.771692 4.230670 31 H 8.745551 8.447676 9.003916 7.914387 7.323894 32 H 9.094608 8.540199 9.293891 8.176236 7.039186 33 H 7.849159 7.030753 7.745479 7.612608 6.027834 34 H 6.509683 6.515373 6.933083 5.540293 5.561672 35 H 7.284454 7.152633 7.733072 6.047293 5.769825 36 H 5.894960 4.139796 4.968928 7.012341 4.216618 37 H 3.821070 4.169362 3.901146 4.433725 4.965880 38 C 5.429031 4.850990 5.671974 4.510983 3.130470 39 C 5.457021 4.689748 5.543178 4.870357 3.140501 40 C 6.740748 6.069815 6.967282 5.704568 4.156996 41 C 6.750685 5.782830 6.723890 6.234485 4.154373 42 H 4.662068 3.988031 4.723624 4.318244 2.874218 43 C 7.827115 6.950268 7.940778 6.907851 4.967295 44 H 7.054085 6.521444 7.364222 5.864719 4.645780 45 C 7.831714 6.826203 7.834830 7.134554 4.965809 46 H 7.052559 6.019816 6.929916 6.742787 4.625520 47 H 8.815400 7.921484 8.935467 7.825102 5.884620 48 H 8.822074 7.725505 8.766214 8.179481 5.880748 49 H 4.445127 5.133533 5.316367 2.634848 4.331570 50 H 9.312183 8.326616 9.186399 8.936187 6.997973 21 22 23 24 25 21 H 0.000000 22 H 4.281528 0.000000 23 H 2.471902 2.474114 0.000000 24 H 9.248203 7.312120 9.046632 0.000000 25 H 8.626881 6.225978 8.047897 1.753842 0.000000 26 C 9.055885 8.229335 9.358423 2.679894 3.413557 27 C 9.080466 7.609287 8.974541 2.147169 2.195762 28 H 5.266213 3.891505 4.074492 7.303634 5.903010 29 H 7.184566 4.334812 6.238226 3.537366 2.019545 30 H 4.853663 5.206807 5.471291 5.204178 4.820336 31 H 9.395709 8.892252 9.818691 3.731766 4.295610 32 H 9.869199 8.939897 10.192843 2.573783 3.779156 33 H 8.606767 7.232091 8.435131 3.056329 2.521480 34 H 7.138893 7.144018 7.815114 3.938642 4.275202 35 H 7.999406 7.781987 8.716206 3.389298 4.388951 36 H 6.698203 3.666123 5.187436 5.894370 4.259661 37 H 4.139778 4.693860 4.267526 7.023614 6.104365 38 C 6.352689 5.458691 6.720832 5.155878 5.565018 39 C 6.381500 5.186457 6.513663 6.189984 6.402155 40 C 7.661905 6.589292 8.015184 4.554989 5.358056 41 C 7.672762 6.109259 7.632104 6.645445 6.971201 42 H 5.555884 4.530712 5.649319 6.869314 6.861404 43 C 8.769040 7.338612 8.949868 5.146706 6.017955 44 H 7.939600 7.082886 8.426387 3.973290 5.017285 45 C 8.774209 7.126780 8.780223 6.182684 6.795666 46 H 7.939909 6.250432 7.746860 7.582413 7.780798 47 H 9.755467 8.279941 9.948641 5.101183 6.205561 48 H 9.763327 7.941708 9.674439 6.848757 7.498493 49 H 5.040248 6.095746 6.368857 6.340282 6.725644 50 H 10.133490 8.464043 9.924453 2.508452 2.613341 26 27 28 29 30 26 C 0.000000 27 C 1.533302 0.000000 28 H 7.233527 6.478402 0.000000 29 H 4.809183 3.719813 4.267231 0.000000 30 H 4.309867 4.480971 4.276744 4.283445 0.000000 31 H 1.090617 2.188659 7.483246 5.578017 4.557355 32 H 1.093379 2.148431 8.224416 5.423177 5.235470 33 H 2.167505 1.096191 5.618333 3.511462 4.024649 34 H 2.186682 3.052515 6.224106 4.822376 2.443674 35 H 2.205915 3.372324 7.569250 5.324300 3.763987 36 H 6.637140 5.522710 2.476181 2.443603 4.934432 37 H 6.276090 6.049169 2.476150 4.933230 2.458788 38 C 6.205475 6.413549 7.629134 5.290904 5.047743 39 C 7.487875 7.542613 8.000938 5.837082 6.017595 40 C 5.790416 6.094027 8.486066 5.578901 5.669119 41 C 8.268192 8.268869 9.110071 6.561807 7.287615 42 H 8.028858 8.029654 7.598810 5.995093 5.962361 43 C 6.760127 6.963567 9.536261 6.327470 6.998866 44 H 4.911623 5.399786 8.493131 5.545162 5.315462 45 C 7.947962 8.009541 9.820362 6.783160 7.713972 46 H 9.281590 9.206105 9.560494 7.202531 8.089613 47 H 6.765924 7.024800 10.276377 6.821267 7.622593 48 H 8.768116 8.787349 10.740584 7.558874 8.765290 49 H 6.200774 6.821109 7.416854 6.391229 3.964319 50 H 2.181763 1.091846 7.221755 4.348416 5.545789 31 32 33 34 35 31 H 0.000000 32 H 1.758241 0.000000 33 H 2.458591 3.049097 0.000000 34 H 2.381443 3.018563 3.038595 0.000000 35 H 2.787159 2.379224 3.880317 1.738058 0.000000 36 H 7.151329 7.447662 4.889289 6.264897 7.224177 37 H 6.372654 7.306334 5.251239 4.684953 6.171498 38 C 7.096405 6.349903 6.778832 5.330707 4.651364 39 C 8.401367 7.644832 7.858050 6.616939 6.033186 40 C 6.741237 5.700109 6.669836 5.339898 4.261990 41 C 9.246988 8.279242 8.700247 7.671638 6.889954 42 H 8.888517 8.308261 8.210022 6.946630 6.601266 43 C 7.760809 6.516392 7.635679 6.595209 5.399389 44 H 5.831359 4.751425 6.045789 4.572209 3.302813 45 C 8.962405 7.781161 8.599413 7.662768 6.622517 46 H 10.263145 9.317568 9.594387 8.652531 7.943104 47 H 7.765642 6.352323 7.816147 6.892675 5.518445 48 H 9.802093 8.517474 9.430351 8.637754 7.525985 49 H 6.753641 6.567585 6.952262 4.530835 4.279136 50 H 2.616312 2.423886 1.761906 4.043225 4.218557 36 37 38 39 40 36 H 0.000000 37 H 4.280529 0.000000 38 C 6.970904 6.821267 0.000000 39 C 7.272954 7.455451 1.396272 0.000000 40 C 7.592710 7.687414 1.398971 2.392991 0.000000 41 C 8.114448 8.747630 2.427194 1.389527 2.768452 42 H 7.084718 7.096902 2.150798 1.085006 3.381845 43 C 8.398376 8.943609 2.429632 2.772343 1.387258 44 H 7.668680 7.528046 2.152249 3.380987 1.085438 45 C 8.638835 9.419565 2.807069 2.405042 2.402389 46 H 8.554769 9.351438 3.404443 2.146252 3.851358 47 H 9.032412 9.677350 3.407629 3.855315 2.145690 48 H 9.425353 10.449643 3.889889 3.387367 3.384702 49 H 7.637208 5.796122 2.767991 3.649298 3.571874 50 H 6.094665 6.983816 7.303946 8.404359 6.864089 41 42 43 44 45 41 C 0.000000 42 H 2.139120 0.000000 43 C 2.401803 3.857246 0.000000 44 H 3.853816 4.285977 2.136941 0.000000 45 C 1.387428 3.382231 1.388988 3.380612 0.000000 46 H 1.082912 2.458523 3.384286 4.936727 2.145091 47 H 3.384323 4.940224 1.082978 2.457928 2.146913 48 H 2.146112 4.275227 2.147029 4.273711 1.082825 49 H 4.884870 3.703998 4.828129 3.558701 5.375025 50 H 9.024103 8.942025 7.600438 6.157784 8.658601 46 47 48 49 50 46 H 0.000000 47 H 4.280431 0.000000 48 H 2.472924 2.474327 0.000000 49 H 5.687487 5.599665 6.426735 0.000000 50 H 9.951060 7.541807 9.353781 7.858310 0.000000 Symmetry turned off by external request. Stoichiometry C22H25OPSi Framework group C1[X(C22H25OPSi)] Deg. of freedom 144 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2237327 0.1998590 0.1284315 Leave Link 202 at Wed May 4 20:23:53 2016, MaxMem= 1073741824 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. 937 basis functions, 1511 primitive gaussians, 1062 cartesian basis functions 97 alpha electrons 97 beta electrons nuclear repulsion energy 2551.7957455834 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= 50 NActive= 50 NUniq= 50 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= -0.0044118682 Hartrees. Nuclear repulsion after empirical dispersion term = 2551.7913337152 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= 50. 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 : 1,4-Dioxane, Eps= 2.079130 Eps(inf)= 1.922800 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 50 GePol: Total number of spheres = 50 GePol: Number of exposed spheres = 49 ( 98.00%) GePol: Number of points = 3768 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 = 255 GePol: Fraction of low-weight points (<1% of avg) = 6.77% GePol: Cavity surface area = 409.309 Ang**2 GePol: Cavity volume = 526.250 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0092256717 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2551.7821080435 Hartrees. Leave Link 301 at Wed May 4 20:23:53 2016, MaxMem= 1073741824 cpu: 0.5 (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= 72010 NPrTT= 221433 LenC2= 62566 LenP2D= 133595. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 937 RedAO= T EigKep= 5.77D-06 NBF= 937 NBsUse= 937 1.00D-06 EigRej= -1.00D+00 NBFU= 937 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= 1041 1041 1042 1042 1042 MxSgAt= 50 MxSgA2= 50. Leave Link 302 at Wed May 4 20:23:58 2016, MaxMem= 1073741824 cpu: 19.1 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed May 4 20:23:58 2016, MaxMem= 1073741824 cpu: 1.1 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "red1_m1IRC2r_H25C22OSiP_m062xdef2tzvp_373diosmd.chk" B after Tr= 0.000242 -0.000022 -0.000096 Rot= 1.000000 0.000014 -0.000005 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= -1558.87192847167 Leave Link 401 at Wed May 4 20:24:24 2016, MaxMem= 1073741824 cpu: 99.8 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 3402318 IEndB= 3402318 NGot= 1073741824 MDV= 1071472637 LenX= 1071472637 LenY= 1070343731 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= 42593472. Iteration 1 A*A^-1 deviation from unit magnitude is 1.02D-14 for 2130. Iteration 1 A*A^-1 deviation from orthogonality is 7.15D-15 for 3344 1093. Iteration 1 A^-1*A deviation from unit magnitude is 1.03D-14 for 3143. Iteration 1 A^-1*A deviation from orthogonality is 5.32D-14 for 2882 2841. E= -1559.45301962642 DIIS: error= 4.08D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1559.45301962642 IErMin= 1 ErrMin= 4.08D-04 ErrMax= 4.08D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.92D-04 BMatP= 2.92D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.08D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.694 Goal= None Shift= 0.000 RMSDP=3.95D-05 MaxDP=1.84D-03 OVMax= 3.30D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 3.94D-05 CP: 1.00D+00 E= -1559.45340102076 Delta-E= -0.000381394340 Rises=F Damp=F DIIS: error= 1.18D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1559.45340102076 IErMin= 2 ErrMin= 1.18D-04 ErrMax= 1.18D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-05 BMatP= 2.92D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.18D-03 Coeff-Com: -0.463D-01 0.105D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.462D-01 0.105D+01 Gap= 0.289 Goal= None Shift= 0.000 RMSDP=7.94D-06 MaxDP=7.13D-04 DE=-3.81D-04 OVMax= 1.41D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 7.49D-06 CP: 1.00D+00 1.07D+00 E= -1559.45341880698 Delta-E= -0.000017786223 Rises=F Damp=F DIIS: error= 7.23D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1559.45341880698 IErMin= 3 ErrMin= 7.23D-05 ErrMax= 7.23D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.57D-06 BMatP= 1.35D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.602D-01 0.477D+00 0.583D+00 Coeff: -0.602D-01 0.477D+00 0.583D+00 Gap= 0.289 Goal= None Shift= 0.000 RMSDP=3.36D-06 MaxDP=3.88D-04 DE=-1.78D-05 OVMax= 5.26D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 2.65D-06 CP: 1.00D+00 1.09D+00 7.55D-01 E= -1559.45342754282 Delta-E= -0.000008735843 Rises=F Damp=F DIIS: error= 1.32D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1559.45342754282 IErMin= 4 ErrMin= 1.32D-05 ErrMax= 1.32D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.48D-07 BMatP= 8.57D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.446D-02-0.418D-01 0.890D-01 0.957D+00 Coeff: -0.446D-02-0.418D-01 0.890D-01 0.957D+00 Gap= 0.289 Goal= None Shift= 0.000 RMSDP=1.15D-06 MaxDP=4.80D-05 DE=-8.74D-06 OVMax= 1.99D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 8.40D-07 CP: 1.00D+00 1.09D+00 8.50D-01 1.11D+00 E= -1559.45342791063 Delta-E= -0.000000367806 Rises=F Damp=F DIIS: error= 1.06D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1559.45342791063 IErMin= 5 ErrMin= 1.06D-05 ErrMax= 1.06D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.42D-08 BMatP= 2.48D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.157D-02-0.509D-01 0.718D-02 0.470D+00 0.572D+00 Coeff: 0.157D-02-0.509D-01 0.718D-02 0.470D+00 0.572D+00 Gap= 0.289 Goal= None Shift= 0.000 RMSDP=4.27D-07 MaxDP=1.82D-05 DE=-3.68D-07 OVMax= 8.51D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 3.28D-07 CP: 1.00D+00 1.09D+00 8.56D-01 1.18D+00 7.82D-01 E= -1559.45342799020 Delta-E= -0.000000079570 Rises=F Damp=F DIIS: error= 3.03D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1559.45342799020 IErMin= 6 ErrMin= 3.03D-06 ErrMax= 3.03D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.33D-09 BMatP= 7.42D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.139D-02-0.178D-01-0.101D-01 0.763D-01 0.262D+00 0.689D+00 Coeff: 0.139D-02-0.178D-01-0.101D-01 0.763D-01 0.262D+00 0.689D+00 Gap= 0.289 Goal= None Shift= 0.000 RMSDP=1.56D-07 MaxDP=6.47D-06 DE=-7.96D-08 OVMax= 2.29D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.12D-07 CP: 1.00D+00 1.09D+00 8.62D-01 1.20D+00 8.76D-01 CP: 8.95D-01 E= -1559.45342799902 Delta-E= -0.000000008822 Rises=F Damp=F DIIS: error= 7.44D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1559.45342799902 IErMin= 7 ErrMin= 7.44D-07 ErrMax= 7.44D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.29D-10 BMatP= 7.33D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.378D-03-0.148D-02-0.506D-02-0.206D-01 0.419D-01 0.269D+00 Coeff-Com: 0.716D+00 Coeff: 0.378D-03-0.148D-02-0.506D-02-0.206D-01 0.419D-01 0.269D+00 Coeff: 0.716D+00 Gap= 0.289 Goal= None Shift= 0.000 RMSDP=5.31D-08 MaxDP=3.57D-06 DE=-8.82D-09 OVMax= 8.25D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 3.48D-08 CP: 1.00D+00 1.09D+00 8.64D-01 1.21D+00 8.89D-01 CP: 9.90D-01 9.87D-01 E= -1559.45342799972 Delta-E= -0.000000000703 Rises=F Damp=F DIIS: error= 2.98D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1559.45342799972 IErMin= 8 ErrMin= 2.98D-07 ErrMax= 2.98D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.79D-11 BMatP= 6.29D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.192D-04 0.188D-02-0.103D-02-0.198D-01-0.180D-01 0.232D-01 Coeff-Com: 0.318D+00 0.696D+00 Coeff: -0.192D-04 0.188D-02-0.103D-02-0.198D-01-0.180D-01 0.232D-01 Coeff: 0.318D+00 0.696D+00 Gap= 0.289 Goal= None Shift= 0.000 RMSDP=2.09D-08 MaxDP=1.12D-06 DE=-7.03D-10 OVMax= 3.09D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.31D-08 CP: 1.00D+00 1.09D+00 8.64D-01 1.21D+00 9.00D-01 CP: 1.00D+00 1.09D+00 9.49D-01 E= -1559.45342799998 Delta-E= -0.000000000260 Rises=F Damp=F DIIS: error= 9.76D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1559.45342799998 IErMin= 9 ErrMin= 9.76D-08 ErrMax= 9.76D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-11 BMatP= 9.79D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.399D-04 0.103D-02-0.110D-03-0.762D-02-0.119D-01-0.107D-01 Coeff-Com: 0.914D-01 0.324D+00 0.614D+00 Coeff: -0.399D-04 0.103D-02-0.110D-03-0.762D-02-0.119D-01-0.107D-01 Coeff: 0.914D-01 0.324D+00 0.614D+00 Gap= 0.289 Goal= None Shift= 0.000 RMSDP=6.65D-09 MaxDP=3.09D-07 DE=-2.60D-10 OVMax= 8.91D-07 Error on total polarization charges = 0.01178 SCF Done: E(RM062X) = -1559.45342800 A.U. after 9 cycles NFock= 9 Conv=0.67D-08 -V/T= 2.0037 KE= 1.553659632872D+03 PE=-8.762089567309D+03 EE= 3.097194398393D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.79 (included in total energy above) Leave Link 502 at Wed May 4 21:45:13 2016, MaxMem= 1073741824 cpu: 19375.6 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Wed May 4 21:45:14 2016, MaxMem= 1073741824 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: 1 937 NBasis= 937 NAE= 97 NBE= 97 NFC= 0 NFV= 0 NROrb= 937 NOA= 97 NOB= 97 NVA= 840 NVB= 840 **** Warning!!: The largest alpha MO coefficient is 0.39993860D+02 Leave Link 801 at Wed May 4 21:45:14 2016, MaxMem= 1073741824 cpu: 0.1 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Wed May 4 21:45:14 2016, MaxMem= 1073741824 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 May 4 21:45:14 2016, MaxMem= 1073741824 cpu: 1.1 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Wed May 4 21:45:14 2016, MaxMem= 1073741824 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Wed May 4 21:45:14 2016, MaxMem= 1073741824 cpu: 0.1 (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= 72010 NPrTT= 221433 LenC2= 62566 LenP2D= 133595. 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 = 274 Leave Link 701 at Wed May 4 21:46:12 2016, MaxMem= 1073741824 cpu: 232.0 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed May 4 21:46:12 2016, MaxMem= 1073741824 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 May 4 22:06:44 2016, MaxMem= 1073741824 cpu: 4921.4 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 6.06687128D-01 2.81122953D-01 6.31413429D-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 -0.000043381 0.000999775 0.000323689 2 6 -0.000140222 0.000097829 0.000061132 3 6 -0.000365709 -0.000213958 -0.000115825 4 6 -0.000065138 0.000384325 -0.000074196 5 6 -0.000392938 -0.000394905 -0.000129305 6 6 -0.000104297 0.000229464 -0.000087427 7 6 -0.000347095 -0.000114480 -0.000207661 8 8 -0.000150504 0.000270044 0.000284030 9 14 0.000313310 0.000003560 0.000243643 10 1 -0.000235346 -0.000103693 0.000136406 11 6 0.000386582 0.001591783 0.002926204 12 6 0.000763256 0.000248489 -0.000120629 13 6 0.000193998 0.000015906 0.000079484 14 6 0.000098441 -0.000057677 0.000069752 15 6 0.000165148 -0.000063069 0.000074660 16 6 -0.000069302 -0.000169649 0.000045738 17 6 0.000011061 -0.000180317 0.000049616 18 6 -0.000101604 -0.000257927 0.000060659 19 1 -0.000007617 0.000001847 -0.000002288 20 1 -0.000004832 -0.000011749 0.000000292 21 1 -0.000002895 0.000011546 -0.000007503 22 1 0.000001211 0.000006949 -0.000005480 23 1 -0.000001453 0.000015888 -0.000009571 24 1 -0.000071154 0.000028498 -0.000014444 25 1 -0.000026930 -0.000041017 0.000050133 26 6 -0.000162864 0.000323166 -0.000074513 27 6 0.001027355 -0.000139044 -0.000386120 28 1 0.000008868 -0.000004917 0.000002521 29 1 0.000019081 0.000030751 -0.000032782 30 1 0.000018133 -0.000038363 0.000045925 31 1 -0.000291875 -0.000012231 0.000020401 32 1 0.000352950 -0.000510283 -0.000127871 33 1 -0.000514672 0.000286081 0.000058241 34 1 0.001316313 -0.001160160 -0.001522961 35 1 -0.001457624 0.000169412 -0.000871448 36 1 0.000004993 0.000023060 -0.000054150 37 1 0.000006907 -0.000013468 0.000029477 38 6 0.000006784 -0.000131153 0.000011035 39 6 0.000185470 -0.000049699 0.000212787 40 6 -0.000085200 -0.000306693 -0.000303404 41 6 0.000089955 0.000026908 0.000161664 42 1 -0.000021963 0.000033603 -0.000013031 43 6 -0.000167009 -0.000259645 -0.000390587 44 1 0.000021934 0.000022509 0.000021705 45 6 0.000009016 -0.000165648 -0.000190014 46 1 -0.000012609 0.000021778 -0.000015456 47 1 0.000018772 -0.000007262 0.000031330 48 1 0.000003349 0.000000572 0.000012377 49 1 -0.000021615 -0.000006070 0.000007349 50 1 -0.000157036 -0.000430665 -0.000263581 ------------------------------------------------------------------- Cartesian Forces: Max 0.002926204 RMS 0.000417089 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Wed May 4 22:06:44 2016, MaxMem= 1073741824 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 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 0.238271 1.881600 -0.049500 2 6 1.665209 0.833128 0.416154 3 6 2.020857 0.640819 1.749372 4 6 2.410112 0.192269 -0.572875 5 6 3.099180 -0.166067 2.086298 6 6 3.497932 -0.599754 -0.238531 7 6 3.846057 -0.780554 1.093073 8 8 -0.302053 0.743355 -1.307337 9 14 -1.126785 -0.655300 -1.356269 10 1 -0.950193 1.553891 0.625039 11 6 0.563274 3.061857 -1.442464 12 6 0.556739 3.300879 1.172046 13 6 -0.081711 -2.072277 -0.725778 14 6 0.559049 -2.935223 -1.615672 15 6 0.207844 -2.199610 0.636463 16 6 1.467242 -3.886656 -1.166887 17 6 1.115521 -3.143071 1.091886 18 6 1.749696 -3.986566 0.187212 19 1 0.353938 -2.859348 -2.678464 20 1 -0.272861 -1.540826 1.353918 21 1 1.955594 -4.546820 -1.873075 22 1 1.335895 -3.217936 2.149551 23 1 2.461744 -4.722362 0.540077 24 1 -0.401128 3.829029 1.260655 25 1 0.835788 2.987866 2.176322 26 6 1.045239 4.412499 -0.918661 27 6 1.573123 4.208014 0.506308 28 1 4.688217 -1.408606 1.354523 29 1 1.445285 1.097639 2.542539 30 1 2.121318 0.296914 -1.610739 31 1 1.801854 4.842924 -1.575710 32 1 0.209016 5.116023 -0.883111 33 1 2.550203 3.712054 0.475089 34 1 1.313681 2.560938 -2.050580 35 1 -0.333355 3.116022 -2.052103 36 1 3.350551 -0.315716 3.128702 37 1 4.065072 -1.088370 -1.020442 38 6 -2.696360 -0.503496 -0.334406 39 6 -3.246800 -1.591439 0.346014 40 6 -3.366875 0.721746 -0.254952 41 6 -4.417650 -1.462279 1.083045 42 1 -2.750290 -2.555424 0.307944 43 6 -4.533070 0.860604 0.483420 44 1 -2.968260 1.584718 -0.778936 45 6 -5.059692 -0.234523 1.156216 46 1 -4.825533 -2.319075 1.604802 47 1 -5.033227 1.819872 0.533323 48 1 -5.969265 -0.130371 1.734438 49 1 -1.458976 -0.949531 -2.769915 50 1 1.710132 5.161971 1.019456 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.34789 NET REACTION COORDINATE UP TO THIS POINT = 11.18469 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. Point Number 32 in REVERSE 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 Wed May 4 22:06:45 2016, MaxMem= 1073741824 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 0.237653 1.889647 -0.046074 2 6 0 1.660792 0.835971 0.416495 3 6 0 2.011826 0.634803 1.749348 4 6 0 2.408051 0.201519 -0.574804 5 6 0 3.087986 -0.175765 2.084131 6 6 0 3.494141 -0.593590 -0.242467 7 6 0 3.837407 -0.784068 1.089052 8 8 0 -0.306272 0.748703 -1.301101 9 14 0 -1.123171 -0.654483 -1.353016 10 1 0 -0.955542 1.572034 0.628143 11 6 0 0.557634 3.068483 -1.439021 12 6 0 0.572135 3.307697 1.172776 13 6 0 -0.076447 -2.071140 -0.723493 14 6 0 0.561402 -2.935928 -1.613824 15 6 0 0.212231 -2.200974 0.638708 16 6 0 1.465771 -3.891266 -1.165577 17 6 0 1.116254 -3.148228 1.093597 18 6 0 1.747442 -3.993483 0.188518 19 1 0 0.356680 -2.858615 -2.676581 20 1 0 -0.266651 -1.541614 1.356795 21 1 0 1.951669 -4.552752 -1.872239 22 1 0 1.335847 -3.224951 2.151298 23 1 0 2.456389 -4.732486 0.540972 24 1 0 -0.380979 3.843492 1.270577 25 1 0 0.859153 2.992937 2.174448 26 6 0 1.048689 4.415558 -0.921358 27 6 0 1.589104 4.207586 0.497432 28 1 0 4.677817 -1.415138 1.348979 29 1 0 1.433982 1.087353 2.543407 30 1 0 2.122514 0.313147 -1.612839 31 1 0 1.796590 4.845965 -1.587819 32 1 0 0.213745 5.116627 -0.878357 33 1 0 2.561546 3.705431 0.456394 34 1 0 1.292032 2.560217 -2.071330 35 1 0 -0.355480 3.131080 -2.033001 36 1 0 3.335723 -0.333315 3.126260 37 1 0 4.063691 -1.077227 -1.025760 38 6 0 -2.695073 -0.508102 -0.334166 39 6 0 -3.242370 -1.594105 0.351780 40 6 0 -3.369880 0.715242 -0.262512 41 6 0 -4.414529 -1.464660 1.086739 42 1 0 -2.742456 -2.556573 0.319721 43 6 0 -4.537712 0.854188 0.473171 44 1 0 -2.972905 1.576727 -0.790275 45 6 0 -5.061174 -0.238869 1.151715 46 1 0 -4.820008 -2.319740 1.613200 47 1 0 -5.041138 1.812082 0.517119 48 1 0 -5.971788 -0.134578 1.728275 49 1 0 -1.452062 -0.948471 -2.767527 50 1 0 1.737169 5.159354 1.009410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.830172 0.000000 3 C 2.818842 1.392907 0.000000 4 C 2.799993 1.394130 2.397167 0.000000 5 C 4.114377 2.416920 1.388243 2.770304 0.000000 6 C 4.099969 2.416411 2.770113 1.386447 2.398456 7 C 4.625526 2.795444 2.404564 2.404756 1.386307 8 O 1.781207 2.612871 3.832987 2.862598 4.882153 9 Si 3.167418 3.619817 4.595120 3.715896 5.456830 10 H 1.406827 2.726131 3.307685 3.826114 4.639485 11 C 1.852658 3.105480 4.266518 3.519999 5.416680 12 C 1.899563 2.804739 3.090228 4.009110 4.392560 13 C 4.030557 3.573355 4.218762 3.370433 4.635604 14 C 5.084174 4.422451 5.115152 3.785928 5.260893 15 C 4.147620 3.372053 3.537470 3.473645 3.802720 16 C 6.015025 4.988763 5.411124 4.241202 5.195876 17 C 5.239368 4.077846 3.942509 3.958927 3.701947 18 C 6.078299 4.835608 4.891535 4.314754 4.468263 19 H 5.429524 4.991773 5.876421 4.241464 6.109181 20 H 3.741112 3.201891 3.175271 3.731436 3.694340 21 H 6.912108 5.861847 6.326945 4.949214 6.008502 22 H 5.673940 4.427891 3.939062 4.507988 3.517391 23 H 7.008571 5.626383 5.519565 5.058824 4.852212 24 H 2.435936 3.734095 4.031182 4.944501 5.371221 25 H 2.556214 2.895777 2.658978 4.213014 3.875117 26 C 2.793586 3.870137 4.728045 4.441406 5.854224 27 C 2.737637 3.373348 3.809300 4.227166 4.896736 28 H 5.708138 3.878074 3.386748 3.386201 2.145706 29 H 2.963156 2.153692 1.081312 3.384782 2.131227 30 H 2.914242 2.145863 3.379351 1.082363 3.852111 31 H 3.680635 4.485061 5.377444 4.792803 6.353636 32 H 3.332666 4.700489 5.497698 5.391234 6.711707 33 H 2.991659 3.007782 3.376786 3.655725 4.241503 34 H 2.379714 3.049308 4.338537 3.008080 5.289509 35 H 2.416783 3.915726 5.112896 4.283196 6.304241 36 H 4.960172 3.393442 2.141458 3.852855 1.082695 37 H 4.939706 3.393280 3.852586 2.140022 3.381724 38 C 3.799089 4.619912 5.272776 5.157843 6.277132 39 C 4.940179 5.472700 5.876036 6.000840 6.714620 40 C 3.800048 5.077725 5.746026 5.809124 6.928540 41 C 5.846148 6.530824 6.792999 7.216958 7.677485 42 H 5.365047 5.559434 5.901856 5.910581 6.540293 43 C 4.913848 6.198790 6.676317 7.054633 7.861759 44 H 3.310504 4.845221 5.673135 5.558085 6.933097 45 C 5.834624 6.846945 7.151769 7.678810 8.202572 46 H 6.786167 7.306941 7.444583 7.961717 8.206995 47 H 5.309315 6.773387 7.255941 7.699131 8.514089 48 H 6.767788 7.805062 8.020629 8.697059 9.066853 49 H 4.279761 4.797091 5.908251 4.585955 6.689371 50 H 3.748810 4.364519 4.592876 5.247852 5.607427 6 7 8 9 10 6 C 0.000000 7 C 1.388184 0.000000 8 O 4.167205 5.023175 0.000000 9 Si 4.749379 5.530626 1.624485 0.000000 10 H 5.024696 5.360598 2.195770 2.985040 0.000000 11 C 4.844129 5.655988 2.479261 4.085704 2.966855 12 C 5.075536 5.235604 3.666076 4.995253 2.375489 13 C 3.894051 4.501124 2.887554 1.870521 3.984024 14 C 3.996014 4.761118 3.798310 2.847947 5.258256 15 C 3.759133 3.918205 3.568235 2.853401 3.949607 16 C 3.980087 4.512504 4.968684 4.149039 6.239218 17 C 3.737056 3.604711 4.790013 4.149663 5.175892 18 C 3.846554 3.934369 5.378200 4.665369 6.202771 19 H 4.571533 5.531654 3.917167 2.966476 5.681001 20 H 4.195228 4.181968 3.508779 2.977197 3.271132 21 H 4.550862 5.150557 5.790503 4.992068 7.226119 22 H 4.160818 3.652956 5.514122 4.993425 5.530057 23 H 4.338338 4.218722 6.408507 5.747221 7.169090 24 H 6.082232 6.264347 4.024528 5.259835 2.429479 25 H 5.064367 4.930908 4.298167 5.447594 2.775454 26 C 5.615397 6.233362 3.927588 5.532506 3.808349 27 C 5.218036 5.506495 4.334863 5.866882 3.665848 28 H 2.146796 1.082637 6.045352 6.444443 6.416973 29 H 3.851092 3.375472 4.233605 4.975454 3.100481 30 H 2.140433 3.383039 2.487146 3.396806 4.010141 31 H 5.854947 6.559561 4.614303 6.231779 4.816985 32 H 6.616035 7.198598 4.419037 5.942925 4.025036 33 H 4.454180 4.709955 4.478326 5.988318 4.117134 34 H 4.259169 5.258439 2.535628 4.084541 3.649007 35 H 5.647898 6.531148 2.492753 3.922017 3.142035 36 H 3.382478 2.145945 5.834074 6.328412 5.318449 37 H 1.082516 2.146992 4.744092 5.214341 5.911572 38 C 6.190484 6.691413 2.867210 1.878925 2.877320 39 C 6.836281 7.164005 4.103832 2.877537 3.915404 40 C 6.987719 7.484627 3.235039 2.848340 2.712266 41 C 8.066760 8.279955 5.241997 4.176341 4.625626 42 H 6.562355 6.857714 4.414397 3.006339 4.509277 43 C 8.192610 8.556039 4.589581 4.155735 3.656673 44 H 6.843468 7.448864 2.838573 2.952370 2.466107 45 C 8.675424 8.915487 5.440652 4.685538 4.517710 46 H 8.691845 8.808170 6.187269 5.023755 5.572283 47 H 8.900292 9.267991 5.182243 4.993176 4.094147 48 H 9.679789 9.851433 6.485011 5.768339 5.411611 49 H 5.564781 6.548183 2.518658 1.481701 4.257939 50 H 6.144144 6.304095 5.382188 6.896616 4.501658 11 12 13 14 15 11 C 0.000000 12 C 2.622769 0.000000 13 C 5.227788 5.740068 0.000000 14 C 6.006956 6.837259 1.395492 0.000000 15 C 5.674807 5.546189 1.398493 2.394991 0.000000 16 C 7.024073 7.621781 2.426259 1.389777 2.771984 17 C 6.736000 6.479297 2.425792 2.771834 1.386172 18 C 7.344105 7.460384 2.802452 2.402821 2.402630 19 H 6.058253 7.272370 2.149946 1.085053 3.382972 20 H 5.454267 4.924758 2.155035 3.384430 1.086155 21 H 7.759783 8.541773 3.404595 2.147962 3.855044 22 H 7.287203 6.649530 3.404450 3.854796 2.144521 23 H 8.269266 8.282158 3.885472 3.385520 3.384428 24 H 2.970447 1.097756 6.249154 7.427543 6.106286 25 H 3.626814 1.088485 5.909170 7.042095 5.454697 26 C 1.524376 2.416580 6.586526 7.400088 6.849230 27 C 2.472112 1.516613 6.609623 7.519532 6.556323 28 H 6.697142 6.260419 5.227667 5.294892 4.589497 29 H 4.533498 2.747970 4.788539 5.850706 3.991697 30 H 3.173474 4.373860 3.363211 3.604658 3.878073 31 H 2.171772 3.389166 7.218148 7.879354 7.558238 32 H 2.151162 2.758227 7.195289 8.093541 7.473203 33 H 2.830894 2.151546 6.459095 7.238372 6.359099 34 H 1.094298 3.406054 5.013867 5.563338 5.583835 35 H 1.091104 3.341956 5.371756 6.150200 5.990920 36 H 6.334966 4.970964 5.429874 6.077734 4.408204 37 H 5.445193 6.020970 4.268485 4.008318 4.343616 38 C 4.959110 5.244601 3.074390 4.258697 3.502102 39 C 6.275884 6.265152 3.377402 4.486956 3.519216 40 C 4.727292 4.931567 4.338563 5.532817 4.706170 41 C 7.186881 6.902870 4.739591 5.849578 4.706358 42 H 6.754630 6.789983 2.903713 3.846815 2.993055 43 C 5.875554 5.711365 5.467398 6.687413 5.650077 44 H 3.887276 4.406488 4.658419 5.790821 5.143745 45 C 7.015803 6.656781 5.632151 6.821707 5.649941 46 H 8.201709 7.806230 5.293705 6.304994 5.127102 47 H 6.062283 5.845988 6.423915 7.646762 6.611905 48 H 7.932510 7.414901 6.672067 7.854919 6.610540 49 H 4.683986 6.143152 2.707541 3.055332 3.992627 50 H 3.428974 2.193770 7.653248 8.590540 7.525775 16 17 18 19 20 16 C 0.000000 17 C 2.403775 0.000000 18 C 1.386852 1.389972 0.000000 19 H 2.139997 3.856821 3.380966 0.000000 20 H 3.858045 2.136097 3.381288 4.288491 0.000000 21 H 1.083066 3.386265 2.145043 2.461921 4.941109 22 H 3.385634 1.082978 2.147687 4.939776 2.456188 23 H 2.145060 2.147377 1.083031 4.274672 4.273427 24 H 8.316960 7.152424 8.192631 7.812966 5.387009 25 H 7.675677 6.240853 7.317311 7.617455 4.743221 26 C 8.320873 7.827864 8.510702 7.514870 6.512142 27 C 8.268749 7.395065 8.208412 7.843751 6.102100 28 H 4.771944 3.969074 4.072055 6.079555 4.946092 29 H 6.208399 4.488100 5.608801 6.631705 3.348383 30 H 4.278837 4.507601 4.683228 3.782829 4.238747 31 H 8.753682 8.459312 9.016298 7.913236 7.329999 32 H 9.099022 8.544644 9.299707 8.176706 7.039805 33 H 7.844828 7.033316 7.746470 7.600241 6.028341 34 H 6.517070 6.529471 6.947322 5.532174 5.568352 35 H 7.306348 7.167379 7.753504 6.066120 5.773446 36 H 5.880102 4.120861 4.954775 6.994626 4.191431 37 H 3.832435 4.179486 3.917145 4.431758 4.964281 38 C 5.426755 4.851288 5.670717 4.508327 3.134443 39 C 5.453981 4.686491 5.539124 4.870638 3.141292 40 C 6.739359 6.073782 6.968680 5.699774 4.164803 41 C 6.748280 5.781351 6.720985 6.234591 4.157373 42 H 4.657971 3.979772 4.716048 4.321307 2.869717 43 C 7.826023 6.954969 7.942550 6.903688 4.976205 44 H 7.052776 6.526515 7.366611 5.858032 4.653791 45 C 7.830125 6.828496 7.834674 7.132465 4.972590 46 H 7.049987 6.016277 6.925499 6.744679 4.626477 47 H 8.814732 7.927829 8.938533 7.819946 5.894748 48 H 8.820678 7.728211 8.766328 8.177569 5.887812 49 H 4.442976 5.132587 5.314802 2.632198 4.332095 50 H 9.312248 8.331179 9.189581 8.931971 7.002781 21 22 23 24 25 21 H 0.000000 22 H 4.281489 0.000000 23 H 2.471970 2.474152 0.000000 24 H 9.263663 7.327077 9.062582 0.000000 25 H 8.631726 6.236178 8.056151 1.754524 0.000000 26 C 9.063671 8.240210 9.370525 2.678766 3.412299 27 C 9.082418 7.618531 8.982147 2.147451 2.195582 28 H 5.258589 3.884316 4.073380 7.297312 5.890223 29 H 7.181693 4.331206 6.239037 3.537017 2.024306 30 H 4.875803 5.225487 5.496253 5.200471 4.808420 31 H 9.404299 8.906906 9.834318 3.730575 4.297343 32 H 9.874466 8.945381 10.200440 2.567584 3.774417 33 H 8.601865 7.239146 8.438997 3.056208 2.521408 34 H 7.146264 7.162449 7.833477 3.951469 4.289669 35 H 8.024341 7.795388 8.738857 3.379617 4.381443 36 H 6.686124 3.648509 5.177803 5.890938 4.254798 37 H 4.154087 4.706119 4.289405 7.017245 6.089058 38 C 6.349573 5.459590 6.719290 5.183300 5.584169 39 C 6.377922 5.182470 6.508539 6.212825 6.417597 40 C 7.659103 6.595110 8.016779 4.590190 5.386222 41 C 7.669442 6.107269 7.627979 6.669318 6.990351 42 H 5.551957 4.520394 5.640172 6.887781 6.870856 43 C 8.766300 7.345351 8.951702 5.181720 6.049359 44 H 7.936787 7.090438 8.429450 4.012906 5.047762 45 C 8.771194 7.130058 8.779485 6.211603 6.822083 46 H 7.936638 6.245279 7.740605 7.603144 7.796949 47 H 9.752922 8.289040 9.952128 5.139202 6.241361 48 H 9.760385 7.945494 9.673914 6.876893 7.526099 49 H 5.037635 6.095050 6.367176 6.357390 6.730492 50 H 10.132864 8.471219 9.929009 2.507240 2.611817 26 27 28 29 30 26 C 0.000000 27 C 1.532405 0.000000 28 H 7.233396 6.471499 0.000000 29 H 4.819751 3.734425 4.267503 0.000000 30 H 4.296629 4.461437 4.276554 4.283439 0.000000 31 H 1.090310 2.190628 7.491840 5.596935 4.544589 32 H 1.091090 2.147269 8.219058 5.425173 5.220755 33 H 2.165921 1.095211 5.612089 3.532897 3.997757 34 H 2.196348 3.066043 6.242235 4.846161 2.439105 35 H 2.203934 3.367991 7.578916 5.321889 3.775941 36 H 6.645715 5.530027 2.475941 2.444306 4.934455 37 H 6.266723 6.030998 2.476030 4.933531 2.458855 38 C 6.213129 6.425219 7.616772 5.279679 5.051594 39 C 7.493338 7.551421 7.984723 5.819082 6.023231 40 C 5.800877 6.112733 8.479437 5.575728 5.670225 41 C 8.273825 8.280415 9.096262 6.545207 7.292548 42 H 8.032662 8.034166 7.577777 5.972069 5.969758 43 C 6.770225 6.984536 9.531152 6.324664 7.000198 44 H 4.924364 5.421396 8.488888 5.547394 5.313807 45 C 7.955611 8.026533 9.811752 6.773679 7.717049 46 H 9.286002 9.215619 9.544465 7.182337 8.095556 47 H 6.777410 7.049746 10.274484 6.823361 7.622430 48 H 8.775613 8.805477 10.733023 7.550032 8.768194 49 H 6.199588 6.818619 7.398569 6.378075 3.962648 50 H 2.180620 1.090829 7.210178 4.361911 5.523623 31 32 33 34 35 31 H 0.000000 32 H 1.755560 0.000000 33 H 2.462678 3.047163 0.000000 34 H 2.390190 3.020119 3.051650 0.000000 35 H 2.787548 2.366351 3.877629 1.744032 0.000000 36 H 7.170524 7.448864 4.902959 6.290003 7.228069 37 H 6.367092 7.294356 5.227527 4.691088 6.184937 38 C 7.100191 6.355701 6.783133 5.322530 4.647944 39 C 8.404026 7.647999 7.860118 6.609890 6.028987 40 C 6.746238 5.709100 6.681308 5.330026 4.249413 41 C 9.249608 8.282262 8.705906 7.664064 6.879643 42 H 8.890400 8.309784 8.207546 6.940875 6.601693 43 C 7.765652 6.524673 7.650447 6.585661 5.381097 44 H 5.837129 4.763758 6.059349 4.560487 3.288053 45 C 8.966019 7.786353 8.610855 7.654157 6.606249 46 H 10.265146 9.319124 9.598345 8.645621 7.933362 47 H 7.771083 6.362481 7.835129 6.882500 5.495294 48 H 9.805609 8.522353 9.443576 8.629136 7.506972 49 H 6.746920 6.567289 6.939850 4.508395 4.287745 50 H 2.616743 2.426172 1.760488 4.055197 4.212997 36 37 38 39 40 36 H 0.000000 37 H 4.280492 0.000000 38 C 6.955258 6.817852 0.000000 39 C 7.249733 7.452738 1.396230 0.000000 40 C 7.586064 7.684625 1.398952 2.393052 0.000000 41 C 8.093578 8.746026 2.427036 1.389561 2.768347 42 H 7.054346 7.093830 2.150825 1.085028 3.381927 43 C 8.392856 8.942107 2.429597 2.772505 1.387216 44 H 7.667223 7.524135 2.152147 3.380987 1.085486 45 C 8.626449 9.418460 2.806913 2.405121 2.402257 46 H 8.529431 9.350297 3.404352 2.146315 3.851270 47 H 9.032284 9.676078 3.407632 3.855517 2.145690 48 H 9.414012 10.449121 3.889735 3.387429 3.384575 49 H 7.618269 5.785659 2.767715 3.654055 3.566660 50 H 6.099660 6.960572 7.319155 8.416501 6.888387 41 42 43 44 45 41 C 0.000000 42 H 2.139257 0.000000 43 C 2.401811 3.857431 0.000000 44 H 3.853765 4.285950 2.137050 0.000000 45 C 1.387420 3.382368 1.388959 3.380618 0.000000 46 H 1.082929 2.458739 3.384254 4.936693 2.145030 47 H 3.384398 4.940450 1.083019 2.458100 2.146978 48 H 2.146099 4.275355 2.146978 4.273752 1.082828 49 H 4.888561 3.712440 4.824203 3.549522 5.374912 50 H 9.040295 8.948644 7.628639 6.185376 8.682081 46 47 48 49 50 46 H 0.000000 47 H 4.280449 0.000000 48 H 2.472807 2.474367 0.000000 49 H 5.693347 5.593837 6.426708 0.000000 50 H 9.964837 7.575752 9.379258 7.857606 0.000000 Symmetry turned off by external request. Stoichiometry C22H25OPSi Framework group C1[X(C22H25OPSi)] Deg. of freedom 144 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2235097 0.2000022 0.1283602 Leave Link 202 at Wed May 4 22:06:46 2016, MaxMem= 1073741824 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. 937 basis functions, 1511 primitive gaussians, 1062 cartesian basis functions 97 alpha electrons 97 beta electrons nuclear repulsion energy 2551.6963840018 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= 50 NActive= 50 NUniq= 50 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= -0.0044099680 Hartrees. Nuclear repulsion after empirical dispersion term = 2551.6919740338 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= 50. 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 : 1,4-Dioxane, Eps= 2.079130 Eps(inf)= 1.922800 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 50 GePol: Total number of spheres = 50 GePol: Number of exposed spheres = 49 ( 98.00%) GePol: Number of points = 3787 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.11D-08 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 270 GePol: Fraction of low-weight points (<1% of avg) = 7.13% GePol: Cavity surface area = 409.288 Ang**2 GePol: Cavity volume = 526.190 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0092285893 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2551.6827454445 Hartrees. Leave Link 301 at Wed May 4 22:06:46 2016, MaxMem= 1073741824 cpu: 0.5 (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= 72010 NPrTT= 221433 LenC2= 62558 LenP2D= 133588. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 937 RedAO= T EigKep= 5.76D-06 NBF= 937 NBsUse= 937 1.00D-06 EigRej= -1.00D+00 NBFU= 937 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= 1041 1041 1042 1042 1042 MxSgAt= 50 MxSgA2= 50. Leave Link 302 at Wed May 4 22:06:51 2016, MaxMem= 1073741824 cpu: 18.9 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed May 4 22:06:51 2016, MaxMem= 1073741824 cpu: 1.3 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "red1_m1IRC2r_H25C22OSiP_m062xdef2tzvp_373diosmd.chk" B after Tr= 0.000002 -0.000060 -0.000224 Rot= 1.000000 0.000036 -0.000019 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= -1558.87188944428 Leave Link 401 at Wed May 4 22:07:16 2016, MaxMem= 1073741824 cpu: 99.5 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 3402318 IEndB= 3402318 NGot= 1073741824 MDV= 1071472637 LenX= 1071472637 LenY= 1070343731 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= 43024107. Iteration 1 A*A^-1 deviation from unit magnitude is 1.27D-14 for 3381. Iteration 1 A*A^-1 deviation from orthogonality is 6.95D-15 for 2275 1996. Iteration 1 A^-1*A deviation from unit magnitude is 1.07D-14 for 3381. Iteration 1 A^-1*A deviation from orthogonality is 3.07D-14 for 2363 2303. E= -1559.45313320039 DIIS: error= 4.55D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1559.45313320039 IErMin= 1 ErrMin= 4.55D-04 ErrMax= 4.55D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.16D-04 BMatP= 3.16D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.55D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.694 Goal= None Shift= 0.000 RMSDP=4.20D-05 MaxDP=2.26D-03 OVMax= 3.08D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 4.19D-05 CP: 1.00D+00 E= -1559.45355452278 Delta-E= -0.000421322393 Rises=F Damp=F DIIS: error= 1.31D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1559.45355452278 IErMin= 2 ErrMin= 1.31D-04 ErrMax= 1.31D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-05 BMatP= 3.16D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.31D-03 Coeff-Com: -0.898D-01 0.109D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.896D-01 0.109D+01 Gap= 0.289 Goal= None Shift= 0.000 RMSDP=6.89D-06 MaxDP=4.12D-04 DE=-4.21D-04 OVMax= 1.03D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 5.80D-06 CP: 1.00D+00 1.09D+00 E= -1559.45357582303 Delta-E= -0.000021300256 Rises=F Damp=F DIIS: error= 5.02D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1559.45357582303 IErMin= 3 ErrMin= 5.02D-05 ErrMax= 5.02D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.45D-06 BMatP= 1.03D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.535D-01 0.396D+00 0.657D+00 Coeff: -0.535D-01 0.396D+00 0.657D+00 Gap= 0.289 Goal= None Shift= 0.000 RMSDP=2.52D-06 MaxDP=2.43D-04 DE=-2.13D-05 OVMax= 3.66D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 2.36D-06 CP: 1.00D+00 1.10D+00 8.77D-01 E= -1559.45357933281 Delta-E= -0.000003509776 Rises=F Damp=F DIIS: error= 1.64D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1559.45357933281 IErMin= 4 ErrMin= 1.64D-05 ErrMax= 1.64D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.27D-07 BMatP= 3.45D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.282D-02-0.524D-01 0.221D+00 0.835D+00 Coeff: -0.282D-02-0.524D-01 0.221D+00 0.835D+00 Gap= 0.289 Goal= None Shift= 0.000 RMSDP=1.18D-06 MaxDP=4.61D-05 DE=-3.51D-06 OVMax= 1.71D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 8.29D-07 CP: 1.00D+00 1.10D+00 1.02D+00 8.97D-01 E= -1559.45357983489 Delta-E= -0.000000502081 Rises=F Damp=F DIIS: error= 8.59D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1559.45357983489 IErMin= 5 ErrMin= 8.59D-06 ErrMax= 8.59D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.00D-08 BMatP= 4.27D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.225D-02-0.552D-01 0.673D-01 0.426D+00 0.560D+00 Coeff: 0.225D-02-0.552D-01 0.673D-01 0.426D+00 0.560D+00 Gap= 0.289 Goal= None Shift= 0.000 RMSDP=4.26D-07 MaxDP=2.03D-05 DE=-5.02D-07 OVMax= 7.48D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 2.80D-07 CP: 1.00D+00 1.10D+00 1.01D+00 1.00D+00 7.64D-01 E= -1559.45357992043 Delta-E= -0.000000085535 Rises=F Damp=F DIIS: error= 2.14D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1559.45357992043 IErMin= 6 ErrMin= 2.14D-06 ErrMax= 2.14D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.88D-09 BMatP= 8.00D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.138D-02-0.170D-01-0.171D-02 0.676D-01 0.237D+00 0.713D+00 Coeff: 0.138D-02-0.170D-01-0.171D-02 0.676D-01 0.237D+00 0.713D+00 Gap= 0.289 Goal= None Shift= 0.000 RMSDP=1.42D-07 MaxDP=5.83D-06 DE=-8.55D-08 OVMax= 1.89D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 9.65D-08 CP: 1.00D+00 1.10D+00 1.03D+00 1.00D+00 8.33D-01 CP: 8.22D-01 E= -1559.45357992748 Delta-E= -0.000000007051 Rises=F Damp=F DIIS: error= 5.54D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1559.45357992748 IErMin= 7 ErrMin= 5.54D-07 ErrMax= 5.54D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.45D-10 BMatP= 5.88D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.272D-03-0.655D-03-0.705D-02-0.171D-01 0.295D-01 0.247D+00 Coeff-Com: 0.748D+00 Coeff: 0.272D-03-0.655D-03-0.705D-02-0.171D-01 0.295D-01 0.247D+00 Coeff: 0.748D+00 Gap= 0.289 Goal= None Shift= 0.000 RMSDP=4.83D-08 MaxDP=2.21D-06 DE=-7.05D-09 OVMax= 6.79D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 3.40D-08 CP: 1.00D+00 1.10D+00 1.03D+00 1.01D+00 8.45D-01 CP: 9.22D-01 9.11D-01 E= -1559.45357992792 Delta-E= -0.000000000443 Rises=F Damp=F DIIS: error= 3.13D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1559.45357992792 IErMin= 8 ErrMin= 3.13D-07 ErrMax= 3.13D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-10 BMatP= 4.45D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.578D-04 0.221D-02-0.355D-02-0.191D-01-0.192D-01 0.266D-01 Coeff-Com: 0.394D+00 0.619D+00 Coeff: -0.578D-04 0.221D-02-0.355D-02-0.191D-01-0.192D-01 0.266D-01 Coeff: 0.394D+00 0.619D+00 Gap= 0.289 Goal= None Shift= 0.000 RMSDP=1.57D-08 MaxDP=7.86D-07 DE=-4.43D-10 OVMax= 2.83D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.09D-08 CP: 1.00D+00 1.10D+00 1.03D+00 1.01D+00 8.51D-01 CP: 9.28D-01 9.94D-01 8.31D-01 E= -1559.45357992828 Delta-E= -0.000000000362 Rises=F Damp=F DIIS: error= 7.04D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1559.45357992828 IErMin= 9 ErrMin= 7.04D-08 ErrMax= 7.04D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.09D-12 BMatP= 1.20D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.427D-04 0.983D-03-0.101D-02-0.681D-02-0.101D-01-0.647D-02 Coeff-Com: 0.114D+00 0.262D+00 0.647D+00 Coeff: -0.427D-04 0.983D-03-0.101D-02-0.681D-02-0.101D-01-0.647D-02 Coeff: 0.114D+00 0.262D+00 0.647D+00 Gap= 0.289 Goal= None Shift= 0.000 RMSDP=4.08D-09 MaxDP=4.38D-07 DE=-3.62D-10 OVMax= 6.93D-07 Error on total polarization charges = 0.01178 SCF Done: E(RM062X) = -1559.45357993 A.U. after 9 cycles NFock= 9 Conv=0.41D-08 -V/T= 2.0037 KE= 1.553654533225D+03 PE=-8.761894534345D+03 EE= 3.097103675747D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.79 (included in total energy above) Leave Link 502 at Wed May 4 23:27:59 2016, MaxMem= 1073741824 cpu: 19350.5 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Wed May 4 23:27:59 2016, MaxMem= 1073741824 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: 1 937 NBasis= 937 NAE= 97 NBE= 97 NFC= 0 NFV= 0 NROrb= 937 NOA= 97 NOB= 97 NVA= 840 NVB= 840 **** Warning!!: The largest alpha MO coefficient is 0.38764709D+02 Leave Link 801 at Wed May 4 23:27:59 2016, MaxMem= 1073741824 cpu: 0.1 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Wed May 4 23:27:59 2016, MaxMem= 1073741824 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 May 4 23:28:00 2016, MaxMem= 1073741824 cpu: 1.3 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Wed May 4 23:28:00 2016, MaxMem= 1073741824 cpu: 0.1 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Wed May 4 23:28:00 2016, MaxMem= 1073741824 cpu: 0.1 (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= 72010 NPrTT= 221433 LenC2= 62558 LenP2D= 133588. 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 = 277 Leave Link 701 at Wed May 4 23:28:58 2016, MaxMem= 1073741824 cpu: 233.6 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed May 4 23:28:59 2016, MaxMem= 1073741824 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 Wed May 4 23:49:37 2016, MaxMem= 1073741824 cpu: 4946.5 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 6.09198285D-01 2.87748290D-01 6.29550168D-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 -0.000194447 0.000620451 0.000449444 2 6 -0.000060560 0.000116074 0.000038301 3 6 -0.000281476 -0.000257563 -0.000020124 4 6 -0.000046522 0.000317376 -0.000042995 5 6 -0.000348219 -0.000388106 -0.000045687 6 6 -0.000079709 0.000172358 -0.000056628 7 6 -0.000295735 -0.000157873 -0.000179776 8 8 -0.000272807 0.000097024 0.000312933 9 14 0.000348190 0.000173138 0.000292767 10 1 0.000370218 0.000027219 -0.000193577 11 6 -0.001264010 -0.000956950 -0.002478216 12 6 0.000510475 0.000262000 0.000187331 13 6 0.000186659 0.000039908 0.000087937 14 6 0.000083974 -0.000015877 0.000064478 15 6 0.000161020 -0.000055680 0.000074735 16 6 -0.000079800 -0.000144992 0.000020899 17 6 0.000009943 -0.000183869 0.000039798 18 6 -0.000098576 -0.000252771 0.000038773 19 1 -0.000006100 0.000002000 -0.000002761 20 1 -0.000012018 0.000000233 -0.000003461 21 1 -0.000006028 0.000016719 0.000000141 22 1 -0.000003163 0.000011431 -0.000005551 23 1 -0.000009695 0.000027146 -0.000008649 24 1 0.000122894 -0.000129921 -0.000067974 25 1 -0.000050698 0.000006505 -0.000052587 26 6 0.000922587 -0.000148546 -0.000204602 27 6 0.000572547 -0.000053338 -0.000322312 28 1 0.000001823 0.000015446 -0.000004692 29 1 0.000010560 0.000017694 -0.000013637 30 1 -0.000002250 -0.000010724 0.000058396 31 1 0.000097559 -0.000036871 0.000113380 32 1 -0.000555677 0.000694094 0.000216967 33 1 0.000019616 -0.000016886 0.000070180 34 1 -0.001167001 0.000959485 0.001263562 35 1 0.001425842 -0.000197374 0.000715746 36 1 0.000007297 0.000026866 -0.000063262 37 1 -0.000012097 -0.000001652 0.000040098 38 6 0.000045008 -0.000090224 0.000025595 39 6 0.000185567 -0.000058444 0.000195317 40 6 -0.000061612 -0.000237783 -0.000253688 41 6 0.000086265 -0.000013014 0.000140575 42 1 -0.000029535 0.000052819 -0.000013362 43 6 -0.000168854 -0.000207440 -0.000334289 44 1 -0.000000062 -0.000005601 0.000020415 45 6 -0.000011968 -0.000162048 -0.000167243 46 1 -0.000003883 0.000025399 -0.000019978 47 1 0.000017195 -0.000035956 0.000022416 48 1 -0.000001999 -0.000007568 0.000008997 49 1 -0.000009838 0.000003334 -0.000005734 50 1 -0.000050898 0.000142354 0.000061605 ------------------------------------------------------------------- Cartesian Forces: Max 0.002478216 RMS 0.000369138 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Wed May 4 23:49:37 2016, MaxMem= 1073741824 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 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 0.237653 1.889647 -0.046074 2 6 1.660792 0.835971 0.416495 3 6 2.011826 0.634803 1.749348 4 6 2.408051 0.201519 -0.574804 5 6 3.087986 -0.175765 2.084131 6 6 3.494141 -0.593590 -0.242467 7 6 3.837407 -0.784068 1.089052 8 8 -0.306272 0.748703 -1.301101 9 14 -1.123171 -0.654483 -1.353016 10 1 -0.955542 1.572034 0.628143 11 6 0.557634 3.068483 -1.439021 12 6 0.572135 3.307697 1.172776 13 6 -0.076447 -2.071140 -0.723493 14 6 0.561402 -2.935928 -1.613824 15 6 0.212231 -2.200974 0.638708 16 6 1.465771 -3.891266 -1.165577 17 6 1.116254 -3.148228 1.093597 18 6 1.747442 -3.993483 0.188518 19 1 0.356680 -2.858615 -2.676581 20 1 -0.266651 -1.541614 1.356795 21 1 1.951669 -4.552752 -1.872239 22 1 1.335847 -3.224951 2.151298 23 1 2.456389 -4.732486 0.540972 24 1 -0.380979 3.843492 1.270577 25 1 0.859153 2.992937 2.174448 26 6 1.048689 4.415558 -0.921358 27 6 1.589104 4.207586 0.497432 28 1 4.677817 -1.415138 1.348979 29 1 1.433982 1.087353 2.543407 30 1 2.122514 0.313147 -1.612839 31 1 1.796590 4.845965 -1.587819 32 1 0.213745 5.116627 -0.878357 33 1 2.561546 3.705431 0.456394 34 1 1.292032 2.560217 -2.071330 35 1 -0.355480 3.131080 -2.033001 36 1 3.335723 -0.333315 3.126260 37 1 4.063691 -1.077227 -1.025760 38 6 -2.695073 -0.508102 -0.334166 39 6 -3.242370 -1.594105 0.351780 40 6 -3.369880 0.715242 -0.262512 41 6 -4.414529 -1.464660 1.086739 42 1 -2.742456 -2.556573 0.319721 43 6 -4.537712 0.854188 0.473171 44 1 -2.972905 1.576727 -0.790275 45 6 -5.061174 -0.238869 1.151715 46 1 -4.820008 -2.319740 1.613200 47 1 -5.041138 1.812082 0.517119 48 1 -5.971788 -0.134578 1.728275 49 1 -1.452062 -0.948471 -2.767527 50 1 1.737169 5.159354 1.009410 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.35924 NET REACTION COORDINATE UP TO THIS POINT = 11.54393 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. Point Number 33 in REVERSE 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 Wed May 4 23:49:39 2016, MaxMem= 1073741824 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 0.237120 1.897768 -0.042989 2 6 0 1.658333 0.840093 0.416009 3 6 0 2.003401 0.628624 1.749063 4 6 0 2.407607 0.210915 -0.576778 5 6 0 3.076215 -0.186927 2.082334 6 6 0 3.490816 -0.588762 -0.245793 7 6 0 3.828315 -0.789524 1.085691 8 8 0 -0.310537 0.753549 -1.294489 9 14 0 -1.119238 -0.653507 -1.349053 10 1 0 -0.953593 1.585042 0.633634 11 6 0 0.544589 3.075338 -1.440225 12 6 0 0.586914 3.314226 1.173516 13 6 0 -0.070722 -2.069615 -0.720712 14 6 0 0.563835 -2.935999 -1.611925 15 6 0 0.217070 -2.202504 0.641355 16 6 0 1.463827 -3.895940 -1.164660 17 6 0 1.116856 -3.154317 1.095284 18 6 0 1.744515 -4.001323 0.189415 19 1 0 0.359419 -2.856667 -2.674594 20 1 0 -0.259814 -1.542543 1.360206 21 1 0 1.947054 -4.558540 -1.872094 22 1 0 1.335686 -3.233304 2.152982 23 1 0 2.450070 -4.743892 0.541180 24 1 0 -0.362546 3.854365 1.277093 25 1 0 0.880090 2.998716 2.173026 26 6 0 1.053568 4.419827 -0.925351 27 6 0 1.603171 4.208842 0.489744 28 1 0 4.666467 -1.424078 1.344431 29 1 0 1.423230 1.077257 2.543819 30 1 0 2.125576 0.329710 -1.615040 31 1 0 1.802299 4.841515 -1.596450 32 1 0 0.226435 5.134328 -0.872599 33 1 0 2.572698 3.704445 0.444886 34 1 0 1.272022 2.566222 -2.071596 35 1 0 -0.367875 3.140535 -2.026884 36 1 0 3.319759 -0.352413 3.124274 37 1 0 4.062390 -1.068167 -1.030168 38 6 0 -2.692958 -0.511938 -0.332986 39 6 0 -3.237250 -1.596314 0.357782 40 6 0 -3.372279 0.709367 -0.269115 41 6 0 -4.411159 -1.467167 1.089976 42 1 0 -2.733896 -2.557139 0.331311 43 6 0 -4.542365 0.847795 0.463088 44 1 0 -2.976983 1.569592 -0.800211 45 6 0 -5.062829 -0.243550 1.146632 46 1 0 -4.814448 -2.320837 1.620367 47 1 0 -5.049549 1.804013 0.501125 48 1 0 -5.975008 -0.139685 1.720829 49 1 0 -1.445341 -0.947534 -2.764327 50 1 0 1.756400 5.160359 0.998843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.830084 0.000000 3 C 2.818143 1.393134 0.000000 4 C 2.800254 1.393881 2.397373 0.000000 5 C 4.113808 2.416981 1.388209 2.770595 0.000000 6 C 4.100062 2.416113 2.770177 1.386498 2.398655 7 C 4.625165 2.795165 2.404479 2.404806 1.386389 8 O 1.781970 2.609548 3.825326 2.863192 4.874168 9 Si 3.170885 3.614026 4.581818 3.712448 5.440031 10 H 1.404782 2.724788 3.301928 3.827662 4.634432 11 C 1.852964 3.111648 4.276224 3.524386 5.427700 12 C 1.899630 2.800552 3.090332 4.001124 4.390973 13 C 4.036608 3.570457 4.205029 3.371001 4.615711 14 C 5.092506 4.423722 5.106382 3.791319 5.245665 15 C 4.157038 3.374228 3.526086 3.479496 3.783342 16 C 6.027438 4.996634 5.408567 4.254713 5.186477 17 C 5.252920 4.087777 3.940055 3.973237 3.690360 18 C 6.093072 4.847481 4.892436 4.332400 4.461634 19 H 5.435527 4.990495 5.866743 4.243344 6.094002 20 H 3.748552 3.201211 3.160272 3.733854 3.672635 21 H 6.924841 5.870606 6.326344 4.963633 6.001959 22 H 5.688325 4.440015 3.939986 4.523633 3.509251 23 H 7.024960 5.641223 5.524711 5.079542 4.851097 24 H 2.435259 3.729779 4.028134 4.938149 5.367078 25 H 2.556604 2.890057 2.656861 4.203162 3.870338 26 C 2.793909 3.870334 4.735809 4.435072 5.861694 27 C 2.736963 3.370008 3.816284 4.215212 4.901937 28 H 5.707777 3.877797 3.386626 3.386251 2.145681 29 H 2.961701 2.153856 1.081438 3.384918 2.131546 30 H 2.914862 2.145686 3.379565 1.082424 3.852428 31 H 3.678134 4.481305 5.383432 4.780019 6.359367 32 H 3.341210 4.706517 5.507457 5.393053 6.720762 33 H 2.992830 3.006894 3.389048 3.643597 4.251769 34 H 2.373415 3.052366 4.345875 3.011894 5.300008 35 H 2.417917 3.919857 5.117657 4.288214 6.310264 36 H 4.959591 3.393686 2.141597 3.853200 1.082746 37 H 4.940040 3.392989 3.852617 2.140075 3.381833 38 C 3.804752 4.617652 5.262281 5.157298 6.262807 39 C 4.943731 5.468656 5.860925 6.000325 6.694796 40 C 3.806729 5.078734 5.742603 5.809492 6.922118 41 C 5.849179 6.528125 6.780363 7.217313 7.660585 42 H 5.367796 5.553380 5.882269 5.909468 6.514704 43 C 4.919556 6.200881 6.674490 7.056136 7.857185 44 H 3.318364 4.847423 5.673486 5.557854 6.930774 45 C 5.838655 6.847051 7.145293 7.680111 8.192849 46 H 6.788352 7.303346 7.429600 7.962117 8.187157 47 H 5.315423 6.777320 7.258305 7.701235 8.514230 48 H 6.771470 7.805794 8.015367 8.698860 9.058562 49 H 4.281600 4.789879 5.894810 4.579584 6.671815 50 H 3.746749 4.360506 4.600050 5.234850 5.613318 6 7 8 9 10 6 C 0.000000 7 C 1.388187 0.000000 8 O 4.165555 5.017612 0.000000 9 Si 4.740672 5.515865 1.623817 0.000000 10 H 5.025096 5.358131 2.196033 2.994927 0.000000 11 C 4.851036 5.665710 2.478544 4.084227 2.960814 12 C 5.067584 5.230217 3.667906 5.001721 2.377964 13 C 3.886261 4.483772 2.890845 1.870712 3.996278 14 C 3.992876 4.747770 3.805004 2.848089 5.271142 15 C 3.756143 3.903209 3.572689 2.854266 3.964343 16 C 3.986280 4.506074 4.978250 4.149650 6.254514 17 C 3.743827 3.597825 4.797904 4.150778 5.192438 18 C 3.858049 3.932071 5.388322 4.666459 6.219694 19 H 4.565974 5.517796 3.922651 2.966041 5.691850 20 H 4.190007 4.165957 3.510273 2.978100 3.284970 21 H 4.559297 5.147147 5.800745 4.992495 7.241273 22 H 4.170409 3.650256 5.521784 4.994623 5.546682 23 H 4.355179 4.222923 6.419696 5.748408 7.186716 24 H 6.075275 6.258247 4.028746 5.271635 2.431708 25 H 5.053373 4.921899 4.299073 5.453539 2.780395 26 C 5.611412 6.235451 3.929203 5.535280 3.807247 27 C 5.207804 5.503643 4.334145 5.868145 3.666343 28 H 2.146793 1.082637 6.039580 6.428298 6.414446 29 H 3.851294 3.375714 4.224138 4.961264 3.091269 30 H 2.140633 3.383187 2.493399 3.400924 4.014185 31 H 5.844936 6.557989 4.611586 6.228310 4.813816 32 H 6.618371 7.204198 4.433684 5.961281 4.032200 33 H 4.444278 4.709879 4.477304 5.986681 4.118522 34 H 4.267380 5.269168 2.528670 4.075150 3.637904 35 H 5.654153 6.537698 2.497477 3.926672 3.137033 36 H 3.382673 2.146047 5.824746 6.309201 5.312114 37 H 1.082483 2.146926 4.744576 5.207965 5.913362 38 C 6.184866 6.679574 2.863892 1.878571 2.890860 39 C 6.829813 7.148635 4.100916 2.878915 3.925839 40 C 6.984823 7.478685 3.229181 2.846029 2.726133 41 C 8.062078 8.267295 5.237591 4.177039 4.634544 42 H 6.553976 6.837848 4.413225 3.009080 4.518688 43 C 8.191349 8.552001 4.583266 4.153981 3.667683 44 H 6.840928 7.445411 2.831991 2.948663 2.479971 45 C 8.673111 8.908100 5.434847 4.684914 4.526890 46 H 8.686775 8.793643 6.183321 5.025140 5.579941 47 H 8.900624 9.267396 5.175514 4.990982 4.103945 48 H 9.678383 9.845346 6.478908 5.767728 5.419528 49 H 5.553142 6.531391 2.518311 1.481822 4.266368 50 H 6.132676 6.300912 5.380667 6.898039 4.501148 11 12 13 14 15 11 C 0.000000 12 C 2.624976 0.000000 13 C 5.231333 5.745114 0.000000 14 C 6.013819 6.842846 1.395545 0.000000 15 C 5.682944 5.554664 1.398467 2.394898 0.000000 16 C 7.037020 7.630370 2.426395 1.389791 2.771970 17 C 6.750177 6.490687 2.425852 2.771728 1.386224 18 C 7.360345 7.471663 2.802662 2.402862 2.402726 19 H 6.061900 7.275962 2.149913 1.085055 3.382856 20 H 5.460248 4.933560 2.154943 3.384329 1.086146 21 H 7.773642 8.550215 3.404681 2.147935 3.855020 22 H 7.303145 6.662595 3.404449 3.854695 2.144497 23 H 8.288376 8.294846 3.885682 3.385591 3.384521 24 H 2.968770 1.097247 6.258588 7.437315 6.117661 25 H 3.629603 1.088357 5.913184 7.046043 5.462444 26 C 1.527025 2.417718 6.589292 7.404013 6.856352 27 C 2.475926 1.516793 6.609550 7.519707 6.561221 28 H 6.707379 6.254878 5.207926 5.278024 4.571367 29 H 4.542790 2.753395 4.774082 5.840805 3.978822 30 H 3.173098 4.364730 3.373471 3.619931 3.891763 31 H 2.173850 3.388581 7.213795 7.875517 7.559029 32 H 2.159366 2.762119 7.211669 8.111142 7.491411 33 H 2.839479 2.150933 6.456474 7.236125 6.362360 34 H 1.089489 3.399946 5.011870 5.566621 5.586929 35 H 1.086743 3.344301 5.379596 6.161537 6.000810 36 H 6.347101 4.971735 5.406298 6.058187 4.383424 37 H 5.450844 6.011700 4.263951 4.008382 4.343639 38 C 4.957442 5.259908 3.074543 4.256578 3.503658 39 C 6.273713 6.277186 3.378471 4.485839 3.518552 40 C 4.723470 4.953956 4.339004 5.530355 4.710772 41 C 7.183016 6.917329 4.741406 5.848787 4.707705 42 H 6.753636 6.797795 2.904639 3.846392 2.988326 43 C 5.870404 5.735633 5.468844 6.685510 5.655821 44 H 3.883086 4.431783 4.657951 5.787627 5.148669 45 C 7.010705 6.676682 5.634059 6.820430 5.654214 46 H 8.197879 7.818461 5.295914 6.304924 5.127245 47 H 6.056359 5.873889 6.425465 7.644788 6.618846 48 H 7.926776 7.435581 6.674305 7.853858 6.615309 49 H 4.679376 6.148111 2.706475 3.052673 3.992147 50 H 3.429993 2.192354 7.652958 8.590072 7.530543 16 17 18 19 20 16 C 0.000000 17 C 2.403692 0.000000 18 C 1.386871 1.389954 0.000000 19 H 2.140025 3.856720 3.381017 0.000000 20 H 3.858026 2.136170 3.381373 4.288354 0.000000 21 H 1.083057 3.386208 2.145072 2.461903 4.941080 22 H 3.385595 1.082983 2.147694 4.939681 2.456173 23 H 2.145131 2.147380 1.083031 4.274769 4.273513 24 H 8.328566 7.165425 8.205765 7.821446 5.398526 25 H 7.682264 6.251192 7.326834 7.619451 4.752167 26 C 8.329320 7.839300 8.522668 7.515920 6.519095 27 C 8.273087 7.404005 8.216872 7.841006 6.107933 28 H 4.760519 3.956708 4.063749 6.062635 4.927731 29 H 6.203801 4.483117 5.606997 6.621124 3.331206 30 H 4.300799 4.527893 4.707346 3.794070 4.248236 31 H 8.754663 8.464549 9.021554 7.906093 7.331461 32 H 9.119330 8.565457 9.321618 8.192733 7.057086 33 H 7.847680 7.041669 7.754354 7.594600 6.032563 34 H 6.528312 6.540472 6.961901 5.532104 5.568280 35 H 7.321922 7.181749 7.770477 6.075765 5.780595 36 H 5.864812 4.101250 4.940580 6.975800 4.164336 37 H 3.842775 4.188763 3.932344 4.428868 4.961892 38 C 5.424206 4.851475 5.669205 4.505318 3.138349 39 C 5.450342 4.682897 5.534474 4.870300 3.142112 40 C 6.737861 6.077991 6.970110 5.694602 4.172915 41 C 6.745204 5.779746 6.717536 6.233868 4.160814 42 H 4.653084 3.970966 4.707650 4.323630 2.865154 43 C 7.824763 6.960126 7.944413 6.898954 4.985858 44 H 7.051642 6.532055 7.369328 5.851210 4.662166 45 C 7.828107 6.831084 7.834351 7.129580 4.980155 46 H 7.046564 6.012552 6.920380 6.745569 4.627971 47 H 8.814100 7.934899 8.941946 7.814350 5.905846 48 H 8.818830 7.731356 8.766329 8.174760 5.895889 49 H 4.440191 5.131408 5.312759 2.628688 4.332584 50 H 9.315734 8.339794 9.197376 8.928516 7.008894 21 22 23 24 25 21 H 0.000000 22 H 4.281502 0.000000 23 H 2.472099 2.474194 0.000000 24 H 9.275161 7.340724 9.076475 0.000000 25 H 8.637913 6.248684 8.066954 1.754701 0.000000 26 C 9.072250 8.253856 9.384811 2.678784 3.413149 27 C 9.086447 7.630429 8.992849 2.147001 2.195607 28 H 5.250342 3.875714 4.071706 7.290917 5.880844 29 H 7.178920 4.329129 6.241053 3.536371 2.030885 30 H 4.898259 5.245664 5.522320 5.194071 4.798362 31 H 9.405210 8.915081 9.842210 3.730719 4.295966 32 H 9.895010 8.966708 10.223628 2.570288 3.776763 33 H 8.604461 7.251217 8.449775 3.054620 2.519810 34 H 7.159449 7.175348 7.851890 3.942695 4.284563 35 H 8.041058 7.810200 8.757851 3.380213 4.383694 36 H 6.673794 3.630357 5.168542 5.887990 4.252872 37 H 4.167276 4.717540 4.310414 7.009624 6.076761 38 C 6.346145 5.460389 6.717466 5.204592 5.601023 39 C 6.373707 5.178245 6.502807 6.230487 6.431322 40 C 7.656089 6.601223 8.018377 4.619552 5.411821 41 C 7.665333 6.105363 7.623292 6.689170 7.008169 42 H 5.547242 4.509676 5.630226 6.901101 6.878978 43 C 8.763224 7.352727 8.953614 5.212768 6.078928 44 H 7.934046 7.098470 8.432812 4.046067 5.075386 45 C 8.767572 7.133888 8.778571 6.237194 6.847193 46 H 7.932372 6.240226 7.733632 7.620394 7.812224 47 H 9.750216 8.299062 9.955951 5.174367 6.275603 48 H 9.756765 7.950062 9.673275 6.902831 7.552908 49 H 5.034262 6.094160 6.364978 6.368968 6.734833 50 H 10.135859 8.483079 9.939056 2.504591 2.611384 26 27 28 29 30 26 C 0.000000 27 C 1.532668 0.000000 28 H 7.235757 6.468698 0.000000 29 H 4.831621 3.749456 4.267762 0.000000 30 H 4.284149 4.444175 4.276724 4.283483 0.000000 31 H 1.090318 2.189094 7.490654 5.608489 4.523410 32 H 1.094277 2.146604 8.224463 5.437284 5.219417 33 H 2.167274 1.093806 5.612022 3.553718 3.978950 34 H 2.190309 3.060772 6.254118 4.852003 2.437003 35 H 2.206913 3.370419 7.585912 5.325082 3.779901 36 H 6.656527 5.540078 2.475870 2.444935 4.934822 37 H 6.259559 6.017035 2.475945 4.933700 2.459143 38 C 6.221708 6.435789 7.603083 5.267310 5.056709 39 C 7.500101 7.559559 7.966924 5.800588 6.030050 40 C 5.812596 6.130032 8.472104 5.571790 5.672924 41 C 8.281394 8.291534 9.081294 6.529001 7.298958 42 H 8.037545 8.038268 7.554840 5.948590 5.978014 43 C 6.782451 7.004639 9.525794 6.322216 7.003461 44 H 4.938100 5.441272 8.484331 5.548586 5.313884 45 C 7.965582 8.043063 9.802651 6.765030 7.721958 46 H 9.292516 9.225013 9.527228 7.162991 8.102913 47 H 6.791565 7.074039 10.272911 6.826247 7.624575 48 H 8.785914 8.823495 10.725313 7.542691 8.773131 49 H 6.199592 6.816936 7.379918 6.364346 3.962785 50 H 2.178275 1.089975 7.207131 4.378319 5.504893 31 32 33 34 35 31 H 0.000000 32 H 1.758706 0.000000 33 H 2.460385 3.047177 0.000000 34 H 2.384096 3.020929 3.052866 0.000000 35 H 2.790746 2.379241 3.882604 1.738130 0.000000 36 H 7.180864 7.459757 4.918873 6.301486 7.234208 37 H 6.352403 7.294541 5.212752 4.698884 6.191435 38 C 7.103741 6.379213 6.790442 5.312146 4.649286 39 C 8.406053 7.668931 7.865185 6.600161 6.029734 40 C 6.753719 5.735435 6.695001 5.316613 4.245794 41 C 9.253292 8.302934 8.714125 7.652602 6.877055 42 H 8.890074 8.328963 8.208549 6.933266 6.604743 43 C 7.774719 6.549800 7.667131 6.571507 5.374289 44 H 5.846453 4.793169 6.075098 4.545738 3.283296 45 C 8.972868 7.808660 8.624406 7.640821 6.600441 46 H 10.267841 9.338355 9.604984 8.634759 7.931018 47 H 7.782934 6.388593 7.855791 6.867468 5.485908 48 H 9.813419 8.543944 9.458787 8.615327 7.499675 49 H 6.739747 6.585022 6.934305 4.495600 4.291510 50 H 2.615208 2.417388 1.758664 4.048674 4.212749 36 37 38 39 40 36 H 0.000000 37 H 4.280560 0.000000 38 C 6.937641 6.813970 0.000000 39 C 7.224620 7.449167 1.396169 0.000000 40 C 7.577983 7.682000 1.398979 2.393199 0.000000 41 C 8.071440 8.743870 2.426829 1.389550 2.768339 42 H 7.021980 7.089441 2.150771 1.085011 3.382027 43 C 8.386620 8.941059 2.429591 2.772739 1.387222 44 H 7.664505 7.520866 2.152147 3.381073 1.085499 45 C 8.613402 9.417435 2.806704 2.405201 2.402155 46 H 8.503044 9.348411 3.404178 2.146301 3.851251 47 H 9.031966 9.675832 3.407769 3.855801 2.145869 48 H 9.402532 10.448896 3.889548 3.387475 3.384519 49 H 7.598419 5.775549 2.767257 3.657789 3.561529 50 H 6.111645 6.944711 7.331133 8.426158 6.908139 41 42 43 44 45 41 C 0.000000 42 H 2.139351 0.000000 43 C 2.401927 3.857654 0.000000 44 H 3.853774 4.285947 2.137132 0.000000 45 C 1.387488 3.382510 1.388938 3.380597 0.000000 46 H 1.082917 2.458903 3.384310 4.936691 2.145050 47 H 3.384510 4.940722 1.083068 2.458446 2.146944 48 H 2.146115 4.275471 2.146973 4.273807 1.082849 49 H 4.890986 3.719433 4.819851 3.541130 5.373771 50 H 9.053795 8.953666 7.652430 6.207666 8.702066 46 47 48 49 50 46 H 0.000000 47 H 4.280464 0.000000 48 H 2.472735 2.474290 0.000000 49 H 5.697578 5.587889 6.425506 0.000000 50 H 9.976504 7.604849 9.401404 7.856141 0.000000 Symmetry turned off by external request. Stoichiometry C22H25OPSi Framework group C1[X(C22H25OPSi)] Deg. of freedom 144 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2232096 0.2001588 0.1282735 Leave Link 202 at Wed May 4 23:49:40 2016, MaxMem= 1073741824 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. 937 basis functions, 1511 primitive gaussians, 1062 cartesian basis functions 97 alpha electrons 97 beta electrons nuclear repulsion energy 2551.4569097671 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= 50 NActive= 50 NUniq= 50 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= -0.0044072475 Hartrees. Nuclear repulsion after empirical dispersion term = 2551.4525025196 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= 50. 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 : 1,4-Dioxane, Eps= 2.079130 Eps(inf)= 1.922800 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 50 GePol: Total number of spheres = 50 GePol: Number of exposed spheres = 49 ( 98.00%) GePol: Number of points = 3784 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 = 267 GePol: Fraction of low-weight points (<1% of avg) = 7.06% GePol: Cavity surface area = 409.321 Ang**2 GePol: Cavity volume = 526.194 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0092166572 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2551.4432858623 Hartrees. Leave Link 301 at Wed May 4 23:49:40 2016, MaxMem= 1073741824 cpu: 0.5 (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= 72010 NPrTT= 221433 LenC2= 62555 LenP2D= 133585. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 937 RedAO= T EigKep= 5.75D-06 NBF= 937 NBsUse= 937 1.00D-06 EigRej= -1.00D+00 NBFU= 937 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= 1040 1041 1041 1042 1042 MxSgAt= 50 MxSgA2= 50. Leave Link 302 at Wed May 4 23:49:45 2016, MaxMem= 1073741824 cpu: 18.9 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed May 4 23:49:45 2016, MaxMem= 1073741824 cpu: 1.4 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "red1_m1IRC2r_H25C22OSiP_m062xdef2tzvp_373diosmd.chk" B after Tr= 0.000120 -0.000036 -0.000134 Rot= 1.000000 0.000026 0.000008 0.000039 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= -1558.87247401982 Leave Link 401 at Wed May 4 23:50:10 2016, MaxMem= 1073741824 cpu: 99.5 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 3402318 IEndB= 3402318 NGot= 1073741824 MDV= 1071472637 LenX= 1071472637 LenY= 1070343731 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= 42955968. Iteration 1 A*A^-1 deviation from unit magnitude is 1.05D-14 for 2264. Iteration 1 A*A^-1 deviation from orthogonality is 7.26D-15 for 2878 717. Iteration 1 A^-1*A deviation from unit magnitude is 1.51D-14 for 1915. Iteration 1 A^-1*A deviation from orthogonality is 3.95D-14 for 1966 1965. E= -1559.45332953210 DIIS: error= 4.92D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1559.45332953210 IErMin= 1 ErrMin= 4.92D-04 ErrMax= 4.92D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.69D-04 BMatP= 2.69D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.92D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.695 Goal= None Shift= 0.000 RMSDP=4.07D-05 MaxDP=2.42D-03 OVMax= 3.00D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 4.06D-05 CP: 1.00D+00 E= -1559.45369319834 Delta-E= -0.000363666246 Rises=F Damp=F DIIS: error= 1.41D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1559.45369319834 IErMin= 2 ErrMin= 1.41D-04 ErrMax= 1.41D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.97D-06 BMatP= 2.69D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.41D-03 Coeff-Com: -0.874D-01 0.109D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.873D-01 0.109D+01 Gap= 0.289 Goal= None Shift= 0.000 RMSDP=6.71D-06 MaxDP=3.79D-04 DE=-3.64D-04 OVMax= 9.52D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 5.82D-06 CP: 1.00D+00 1.08D+00 E= -1559.45371268545 Delta-E= -0.000019487109 Rises=F Damp=F DIIS: error= 4.06D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1559.45371268545 IErMin= 3 ErrMin= 4.06D-05 ErrMax= 4.06D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.10D-06 BMatP= 8.97D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.531D-01 0.395D+00 0.658D+00 Coeff: -0.531D-01 0.395D+00 0.658D+00 Gap= 0.289 Goal= None Shift= 0.000 RMSDP=2.28D-06 MaxDP=2.26D-04 DE=-1.95D-05 OVMax= 3.45D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 2.14D-06 CP: 1.00D+00 1.10D+00 9.08D-01 E= -1559.45371587075 Delta-E= -0.000003185296 Rises=F Damp=F DIIS: error= 1.49D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1559.45371587075 IErMin= 4 ErrMin= 1.49D-05 ErrMax= 1.49D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.81D-07 BMatP= 3.10D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.187D-02-0.649D-01 0.215D+00 0.851D+00 Coeff: -0.187D-02-0.649D-01 0.215D+00 0.851D+00 Gap= 0.289 Goal= None Shift= 0.000 RMSDP=1.09D-06 MaxDP=4.61D-05 DE=-3.19D-06 OVMax= 1.71D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 7.48D-07 CP: 1.00D+00 1.10D+00 1.04D+00 9.53D-01 E= -1559.45371634051 Delta-E= -0.000000469760 Rises=F Damp=F DIIS: error= 9.35D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1559.45371634051 IErMin= 5 ErrMin= 9.35D-06 ErrMax= 9.35D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.55D-08 BMatP= 3.81D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.247D-02-0.588D-01 0.659D-01 0.425D+00 0.565D+00 Coeff: 0.247D-02-0.588D-01 0.659D-01 0.425D+00 0.565D+00 Gap= 0.289 Goal= None Shift= 0.000 RMSDP=3.98D-07 MaxDP=1.74D-05 DE=-4.70D-07 OVMax= 7.73D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 2.81D-07 CP: 1.00D+00 1.10D+00 1.05D+00 1.04D+00 7.41D-01 E= -1559.45371640965 Delta-E= -0.000000069143 Rises=F Damp=F DIIS: error= 2.20D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1559.45371640965 IErMin= 6 ErrMin= 2.20D-06 ErrMax= 2.20D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.29D-09 BMatP= 6.55D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.134D-02-0.161D-01-0.368D-02 0.556D-01 0.240D+00 0.723D+00 Coeff: 0.134D-02-0.161D-01-0.368D-02 0.556D-01 0.240D+00 0.723D+00 Gap= 0.289 Goal= None Shift= 0.000 RMSDP=1.36D-07 MaxDP=5.37D-06 DE=-6.91D-08 OVMax= 1.87D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 9.04D-08 CP: 1.00D+00 1.10D+00 1.06D+00 1.05D+00 8.33D-01 CP: 8.40D-01 E= -1559.45371641591 Delta-E= -0.000000006260 Rises=F Damp=F DIIS: error= 5.95D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1559.45371641591 IErMin= 7 ErrMin= 5.95D-07 ErrMax= 5.95D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.27D-10 BMatP= 5.29D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.246D-03 0.314D-04-0.810D-02-0.214D-01 0.337D-01 0.264D+00 Coeff-Com: 0.732D+00 Coeff: 0.246D-03 0.314D-04-0.810D-02-0.214D-01 0.337D-01 0.264D+00 Coeff: 0.732D+00 Gap= 0.289 Goal= None Shift= 0.000 RMSDP=4.19D-08 MaxDP=1.62D-06 DE=-6.26D-09 OVMax= 6.43D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 2.94D-08 CP: 1.00D+00 1.10D+00 1.06D+00 1.06D+00 8.38D-01 CP: 9.32D-01 9.73D-01 E= -1559.45371641652 Delta-E= -0.000000000604 Rises=F Damp=F DIIS: error= 3.07D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1559.45371641652 IErMin= 8 ErrMin= 3.07D-07 ErrMax= 3.07D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-10 BMatP= 4.27D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.604D-04 0.240D-02-0.385D-02-0.192D-01-0.170D-01 0.338D-01 Coeff-Com: 0.383D+00 0.621D+00 Coeff: -0.604D-04 0.240D-02-0.385D-02-0.192D-01-0.170D-01 0.338D-01 Coeff: 0.383D+00 0.621D+00 Gap= 0.289 Goal= None Shift= 0.000 RMSDP=1.58D-08 MaxDP=6.29D-07 DE=-6.04D-10 OVMax= 2.64D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.04D-08 CP: 1.00D+00 1.10D+00 1.06D+00 1.06D+00 8.47D-01 CP: 9.36D-01 1.06D+00 8.26D-01 E= -1559.45371641630 Delta-E= 0.000000000216 Rises=F Damp=F DIIS: error= 5.18D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -1559.45371641652 IErMin= 9 ErrMin= 5.18D-08 ErrMax= 5.18D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.30D-12 BMatP= 1.06D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.412D-04 0.104D-02-0.117D-02-0.678D-02-0.949D-02-0.223D-02 Coeff-Com: 0.118D+00 0.262D+00 0.638D+00 Coeff: -0.412D-04 0.104D-02-0.117D-02-0.678D-02-0.949D-02-0.223D-02 Coeff: 0.118D+00 0.262D+00 0.638D+00 Gap= 0.289 Goal= None Shift= 0.000 RMSDP=4.68D-09 MaxDP=3.15D-07 DE= 2.16D-10 OVMax= 5.85D-07 Error on total polarization charges = 0.01179 SCF Done: E(RM062X) = -1559.45371642 A.U. after 9 cycles NFock= 9 Conv=0.47D-08 -V/T= 2.0037 KE= 1.553662690704D+03 PE=-8.761427010179D+03 EE= 3.096867317196D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.78 (included in total energy above) Leave Link 502 at Thu May 5 01:10:45 2016, MaxMem= 1073741824 cpu: 19318.9 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Thu May 5 01:10:45 2016, MaxMem= 1073741824 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: 1 937 NBasis= 937 NAE= 97 NBE= 97 NFC= 0 NFV= 0 NROrb= 937 NOA= 97 NOB= 97 NVA= 840 NVB= 840 **** Warning!!: The largest alpha MO coefficient is 0.37899494D+02 Leave Link 801 at Thu May 5 01:10:46 2016, MaxMem= 1073741824 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Thu May 5 01:10:46 2016, MaxMem= 1073741824 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 Thu May 5 01:10:46 2016, MaxMem= 1073741824 cpu: 1.1 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Thu May 5 01:10:46 2016, MaxMem= 1073741824 cpu: 0.1 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Thu May 5 01:10:46 2016, MaxMem= 1073741824 cpu: 0.1 (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= 72010 NPrTT= 221433 LenC2= 62555 LenP2D= 133585. 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 = 278 Leave Link 701 at Thu May 5 01:11:44 2016, MaxMem= 1073741824 cpu: 232.9 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu May 5 01:11:45 2016, MaxMem= 1073741824 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 May 5 01:32:16 2016, MaxMem= 1073741824 cpu: 4920.3 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 6.14543656D-01 2.92361562D-01 6.28701356D-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 0.000259668 0.000722142 0.000040823 2 6 -0.000082784 0.000040073 0.000110564 3 6 -0.000255166 -0.000125019 -0.000133426 4 6 -0.000007191 0.000265595 -0.000071808 5 6 -0.000312528 -0.000282401 -0.000075126 6 6 -0.000067883 0.000133388 -0.000005916 7 6 -0.000291182 -0.000133601 -0.000190187 8 8 -0.000100869 0.000184943 0.000179406 9 14 0.000229811 0.000060328 0.000252972 10 1 -0.000332895 -0.000055336 0.000186631 11 6 0.000645640 0.001162234 0.001864193 12 6 0.000388323 0.000135232 -0.000178631 13 6 0.000159681 0.000027765 0.000088353 14 6 0.000078360 -0.000026110 0.000061774 15 6 0.000143398 -0.000067860 0.000076981 16 6 -0.000083118 -0.000104846 0.000007485 17 6 -0.000002423 -0.000153966 0.000024043 18 6 -0.000088485 -0.000210060 0.000026477 19 1 0.000002520 -0.000001703 0.000002512 20 1 0.000002081 -0.000009425 -0.000001239 21 1 -0.000006222 0.000008187 -0.000000587 22 1 -0.000003642 0.000001109 -0.000004833 23 1 -0.000020217 0.000018241 -0.000010559 24 1 -0.000128845 0.000093665 0.000041221 25 1 0.000008133 -0.000033662 -0.000000746 26 6 -0.000952387 0.000489595 -0.000121500 27 6 -0.000393795 -0.000232913 -0.000421252 28 1 -0.000010346 -0.000000884 -0.000015902 29 1 0.000003283 0.000006338 -0.000036333 30 1 0.000027545 -0.000019690 0.000068986 31 1 -0.000125439 0.000001949 -0.000045491 32 1 0.000757611 -0.000906238 -0.000358175 33 1 0.000737901 -0.000466957 -0.000134716 34 1 0.000727206 -0.000568113 -0.000793771 35 1 -0.001005526 0.000174541 -0.000507680 36 1 -0.000025060 0.000008826 -0.000094810 37 1 0.000005709 -0.000007189 0.000025945 38 6 0.000000982 -0.000048915 0.000048027 39 6 0.000145903 -0.000051618 0.000167974 40 6 -0.000060574 -0.000216955 -0.000176982 41 6 0.000038514 0.000009663 0.000112238 42 1 -0.000021368 0.000049330 0.000001661 43 6 -0.000150702 -0.000183471 -0.000260222 44 1 0.000009066 -0.000014898 0.000014502 45 6 -0.000013121 -0.000213887 -0.000133501 46 1 -0.000005517 0.000021436 -0.000004173 47 1 0.000036506 -0.000060924 -0.000000424 48 1 0.000004490 -0.000009992 -0.000000218 49 1 -0.000002303 0.000001086 0.000001361 50 1 0.000137256 0.000590968 0.000374078 ------------------------------------------------------------------- Cartesian Forces: Max 0.001864193 RMS 0.000312484 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Thu May 5 01:32:16 2016, MaxMem= 1073741824 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 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 0.237120 1.897768 -0.042989 2 6 1.658333 0.840093 0.416009 3 6 2.003401 0.628624 1.749063 4 6 2.407607 0.210915 -0.576778 5 6 3.076215 -0.186927 2.082334 6 6 3.490816 -0.588762 -0.245793 7 6 3.828315 -0.789524 1.085691 8 8 -0.310537 0.753549 -1.294489 9 14 -1.119238 -0.653507 -1.349053 10 1 -0.953593 1.585042 0.633634 11 6 0.544589 3.075338 -1.440225 12 6 0.586914 3.314226 1.173516 13 6 -0.070722 -2.069615 -0.720712 14 6 0.563835 -2.935999 -1.611925 15 6 0.217070 -2.202504 0.641355 16 6 1.463827 -3.895940 -1.164660 17 6 1.116856 -3.154317 1.095284 18 6 1.744515 -4.001323 0.189415 19 1 0.359419 -2.856667 -2.674594 20 1 -0.259814 -1.542543 1.360206 21 1 1.947054 -4.558540 -1.872094 22 1 1.335686 -3.233304 2.152982 23 1 2.450070 -4.743892 0.541180 24 1 -0.362546 3.854365 1.277093 25 1 0.880090 2.998716 2.173026 26 6 1.053568 4.419827 -0.925351 27 6 1.603171 4.208842 0.489744 28 1 4.666467 -1.424078 1.344431 29 1 1.423230 1.077257 2.543819 30 1 2.125576 0.329710 -1.615040 31 1 1.802299 4.841515 -1.596450 32 1 0.226435 5.134328 -0.872599 33 1 2.572698 3.704445 0.444886 34 1 1.272022 2.566222 -2.071596 35 1 -0.367875 3.140535 -2.026884 36 1 3.319759 -0.352413 3.124274 37 1 4.062390 -1.068167 -1.030168 38 6 -2.692958 -0.511938 -0.332986 39 6 -3.237250 -1.596314 0.357782 40 6 -3.372279 0.709367 -0.269115 41 6 -4.411159 -1.467167 1.089976 42 1 -2.733896 -2.557139 0.331311 43 6 -4.542365 0.847795 0.463088 44 1 -2.976983 1.569592 -0.800211 45 6 -5.062829 -0.243550 1.146632 46 1 -4.814448 -2.320837 1.620367 47 1 -5.049549 1.804013 0.501125 48 1 -5.975008 -0.139685 1.720829 49 1 -1.445341 -0.947534 -2.764327 50 1 1.756400 5.160359 0.998843 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.35800 NET REACTION COORDINATE UP TO THIS POINT = 11.90193 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. Point Number 34 in REVERSE 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 Thu May 5 01:32:18 2016, MaxMem= 1073741824 cpu: 7.9 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.237342 1.905743 -0.040800 2 6 0 1.655313 0.843927 0.416187 3 6 0 1.994862 0.623506 1.748822 4 6 0 2.407019 0.220451 -0.578264 5 6 0 3.064407 -0.196910 2.080477 6 6 0 3.487245 -0.583741 -0.248677 7 6 0 3.818723 -0.794609 1.082640 8 8 0 -0.314078 0.759542 -1.288971 9 14 0 -1.115475 -0.651757 -1.344808 10 1 0 -0.955623 1.599855 0.637836 11 6 0 0.540509 3.082794 -1.438128 12 6 0 0.598594 3.321853 1.172626 13 6 0 -0.065140 -2.067497 -0.717659 14 6 0 0.566117 -2.935289 -1.609984 15 6 0 0.221723 -2.203968 0.644244 16 6 0 1.461638 -3.899949 -1.164020 17 6 0 1.117256 -3.160433 1.096877 18 6 0 1.741343 -4.008898 0.189990 19 1 0 0.362199 -2.853569 -2.672557 20 1 0 -0.252979 -1.543730 1.364218 21 1 0 1.941842 -4.563730 -1.872406 22 1 0 1.335076 -3.242423 2.154573 23 1 0 2.442891 -4.755690 0.540843 24 1 0 -0.345863 3.870238 1.283839 25 1 0 0.898320 3.003148 2.169267 26 6 0 1.055664 4.424205 -0.928604 27 6 0 1.618512 4.206471 0.480359 28 1 0 4.653706 -1.433777 1.340312 29 1 0 1.411988 1.068171 2.543938 30 1 0 2.129153 0.346869 -1.616716 31 1 0 1.798458 4.844489 -1.606814 32 1 0 0.231443 5.135457 -0.873300 33 1 0 2.583236 3.682581 0.416844 34 1 0 1.255093 2.570546 -2.087946 35 1 0 -0.385162 3.154979 -2.011203 36 1 0 3.302970 -0.371164 3.122085 37 1 0 4.061011 -1.058978 -1.033944 38 6 0 -2.691190 -0.515585 -0.331302 39 6 0 -3.232172 -1.598656 0.363924 40 6 0 -3.375447 0.703174 -0.274693 41 6 0 -4.408053 -1.470587 1.093204 42 1 0 -2.724674 -2.557391 0.343399 43 6 0 -4.547893 0.840264 0.453878 44 1 0 -2.982026 1.562331 -0.808792 45 6 0 -5.065199 -0.249706 1.141865 46 1 0 -4.808671 -2.323042 1.627488 47 1 0 -5.059298 1.794372 0.485655 48 1 0 -5.979297 -0.146934 1.713191 49 1 0 -1.438611 -0.945694 -2.760782 50 1 0 1.797411 5.156781 0.993561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.829462 0.000000 3 C 2.817046 1.392765 0.000000 4 C 2.799388 1.393814 2.397427 0.000000 5 C 4.112573 2.416350 1.388166 2.770425 0.000000 6 C 4.099099 2.415835 2.770317 1.386450 2.398622 7 C 4.623884 2.794513 2.404437 2.404550 1.386331 8 O 1.782070 2.606374 3.818100 2.863579 4.866430 9 Si 3.173541 3.607692 4.568483 3.708948 5.423180 10 H 1.406158 2.727185 3.300440 3.832625 4.633596 11 C 1.851995 3.113486 4.280174 3.523667 5.432044 12 C 1.899545 2.798029 3.092352 3.994335 4.391597 13 C 4.041815 3.566786 4.191495 3.371306 4.595947 14 C 5.099610 4.424274 5.097834 3.796323 5.230648 15 C 4.166443 3.375923 3.515497 3.485377 3.764558 16 C 6.038756 5.003891 5.406534 4.267851 5.177656 17 C 5.266374 4.097286 3.938708 3.987476 3.679855 18 C 6.107230 4.858856 4.894220 4.349797 4.455972 19 H 5.439925 4.988383 5.856981 4.244638 6.078741 20 H 3.756774 3.200195 3.146048 3.736463 3.651301 21 H 6.936438 5.878990 6.326414 4.977909 5.996212 22 H 5.703358 4.452280 3.942760 4.539709 3.503030 23 H 7.041125 5.656106 5.531337 5.100555 4.851724 24 H 2.440090 3.730426 4.029450 4.936267 5.367147 25 H 2.554522 2.882457 2.653653 4.191480 3.865254 26 C 2.792938 3.871231 4.742997 4.429497 5.868929 27 C 2.733603 3.363358 3.819461 4.198903 4.903138 28 H 5.706498 3.877151 3.386553 3.386002 2.145589 29 H 2.960098 2.153326 1.081517 3.384799 2.132069 30 H 2.914197 2.145760 3.379556 1.082392 3.852224 31 H 3.677732 4.485256 5.395884 4.775980 6.372947 32 H 3.335288 4.701852 5.508437 5.383072 6.721951 33 H 2.978222 2.986469 3.387963 3.606610 4.248489 34 H 2.380880 3.067910 4.365663 3.021426 5.320544 35 H 2.414662 3.923866 5.119634 4.296631 6.314787 36 H 4.958449 3.393097 2.141581 3.852963 1.082693 37 H 4.939265 3.392832 3.852727 2.140157 3.381716 38 C 3.810974 4.615095 5.252002 5.156983 6.248610 39 C 4.947943 5.464106 5.846181 5.999779 6.675204 40 C 3.814856 5.079929 5.739441 5.810515 6.915830 41 C 5.853654 6.525315 6.768484 7.217938 7.644254 42 H 5.370355 5.546040 5.862367 5.907635 6.488665 43 C 4.927314 6.203321 6.673193 7.058348 7.852940 44 H 3.327473 4.849906 5.673816 5.558380 6.928359 45 C 5.844792 6.847475 7.139702 7.682052 8.183781 46 H 6.791764 7.299317 7.415182 7.962467 8.167680 47 H 5.323905 6.781901 7.261384 7.704222 8.514884 48 H 6.777653 7.807131 8.011371 8.701496 9.051297 49 H 4.282267 4.782075 5.881126 4.572979 6.653994 50 H 3.751395 4.353649 4.599999 5.216283 5.607912 6 7 8 9 10 6 C 0.000000 7 C 1.388074 0.000000 8 O 4.163734 5.011982 0.000000 9 Si 4.731930 5.500839 1.623921 0.000000 10 H 5.029222 5.359635 2.197792 3.004361 0.000000 11 C 4.851962 5.668793 2.479933 4.086302 2.957557 12 C 5.061430 5.227101 3.668497 5.006504 2.380519 13 C 3.878262 4.466063 2.894912 1.871053 4.009963 14 C 3.989478 4.734152 3.811767 2.848260 5.285444 15 C 3.753142 3.888045 3.578657 2.855483 3.981865 16 C 3.992264 4.499608 4.987948 4.150294 6.271975 17 C 3.750561 3.590996 4.806994 4.152152 5.212282 18 C 3.869406 3.929884 5.399083 4.667698 6.239575 19 H 4.559959 5.503488 3.927624 2.965538 5.703362 20 H 4.184768 4.149605 3.514001 2.979654 3.302039 21 H 4.567831 5.144051 5.810920 4.992902 7.258539 22 H 4.180434 3.648197 5.531132 4.996240 5.567355 23 H 4.372548 4.228075 6.431708 5.749775 7.207791 24 H 6.072829 6.256601 4.036929 5.286826 2.437984 25 H 5.041306 4.912481 4.296869 5.455495 2.784172 26 C 5.608424 6.238239 3.928844 5.536467 3.804729 27 C 5.193245 5.496770 4.329752 5.865859 3.666800 28 H 2.146643 1.082648 6.033460 6.411308 6.415681 29 H 3.851520 3.376050 4.214942 4.946571 3.085691 30 H 2.140556 3.382919 2.499418 3.405701 4.021047 31 H 5.844846 6.566130 4.609840 6.226426 4.811556 32 H 6.610570 7.201387 4.429335 5.960567 4.024070 33 H 4.411537 4.692009 4.455153 5.964090 4.112190 34 H 4.279596 5.286690 2.525944 4.068794 3.641345 35 H 5.663927 6.545515 2.502957 3.933025 3.124299 36 H 3.382481 2.145843 5.815406 6.289239 5.309616 37 H 1.082451 2.146747 4.744834 5.201776 5.918687 38 C 6.179364 6.667538 2.862471 1.878461 2.902844 39 C 6.823189 7.132894 4.099809 2.880415 3.935502 40 C 6.982362 7.472737 3.225511 2.844021 2.737206 41 C 8.057474 8.254509 5.235348 4.177973 4.642655 42 H 6.544753 6.816886 4.413349 3.011811 4.527574 43 C 8.190532 8.548006 4.579217 4.152456 3.676305 44 H 6.838920 7.441967 2.827188 2.945083 2.490071 45 C 8.671187 8.900814 5.431454 4.684603 4.534703 46 H 8.681440 8.778662 6.181377 5.026672 5.586995 47 H 8.901577 9.267064 5.170811 4.988776 4.111101 48 H 9.677559 9.839628 6.475290 5.767406 5.426322 49 H 5.541276 6.514160 2.517664 1.481822 4.273605 50 H 6.111652 6.285911 5.385540 6.905939 4.511924 11 12 13 14 15 11 C 0.000000 12 C 2.622319 0.000000 13 C 5.235588 5.749680 0.000000 14 C 6.020591 6.848051 1.395633 0.000000 15 C 5.691023 5.563804 1.398461 2.394782 0.000000 16 C 7.048568 7.639318 2.426554 1.389752 2.771923 17 C 6.762897 6.503444 2.425924 2.771559 1.386248 18 C 7.374610 7.484074 2.802899 2.402853 2.402783 19 H 6.065972 7.278541 2.149919 1.085044 3.382733 20 H 5.466945 4.943256 2.154954 3.384263 1.086102 21 H 7.785991 8.559144 3.404790 2.147860 3.854973 22 H 7.317596 6.678049 3.404522 3.854546 2.144537 23 H 8.305252 8.309469 3.885926 3.385587 3.384607 24 H 2.968977 1.097768 6.272281 7.451250 6.134102 25 H 3.625972 1.088440 5.913886 7.046853 5.467863 26 C 1.524593 2.416456 6.591123 7.407165 6.863089 27 C 2.470897 1.517239 6.605499 7.515439 6.562896 28 H 6.711001 6.252044 5.186940 5.259959 4.551942 29 H 4.546980 2.760649 4.759447 5.830803 3.966416 30 H 3.168749 4.355865 3.384138 3.635340 3.906020 31 H 2.171281 3.388714 7.213817 7.876778 7.565322 32 H 2.151274 2.758582 7.210738 8.111206 7.494677 33 H 2.823721 2.154097 6.431516 7.209231 6.346646 34 H 1.093295 3.409807 5.013197 5.569323 5.597204 35 H 1.091097 3.336524 5.389799 6.177158 6.011490 36 H 6.352682 4.975180 5.381946 6.038012 4.358090 37 H 5.450832 6.004078 4.259374 4.008323 4.343668 38 C 4.961579 5.273557 3.074711 4.254415 3.505337 39 C 6.276662 6.288098 3.379309 4.484406 3.517723 40 C 4.727672 4.974457 4.339467 5.527869 4.715458 41 C 7.185345 6.931112 4.743040 5.847645 4.708953 42 H 6.756252 6.804208 2.904990 3.845493 2.982729 43 C 5.873709 5.758577 5.470160 6.683369 5.661521 44 H 3.887945 4.454523 4.657487 5.784446 5.153671 45 C 7.013264 6.695934 5.635848 6.818852 5.658472 46 H 8.199682 7.830086 5.297746 6.304318 5.126969 47 H 6.059604 5.900583 6.426790 7.642427 6.625787 48 H 7.929049 7.456095 6.676440 7.852443 6.620173 49 H 4.679213 6.150923 2.705405 3.049878 3.991762 50 H 3.434288 2.199133 7.654251 8.589303 7.535611 16 17 18 19 20 16 C 0.000000 17 C 2.403567 0.000000 18 C 1.386884 1.389899 0.000000 19 H 2.139944 3.856540 3.380975 0.000000 20 H 3.857935 2.136058 3.381299 4.288318 0.000000 21 H 1.083057 3.386122 2.145115 2.461739 4.940989 22 H 3.385472 1.083000 2.147586 4.939522 2.456041 23 H 2.145159 2.147400 1.083035 4.274725 4.273447 24 H 8.344751 7.183733 8.223972 7.833518 5.415361 25 H 7.686408 6.260007 7.334645 7.617862 4.758959 26 C 8.337372 7.850676 8.534556 7.515868 6.525782 27 C 8.273007 7.409631 8.221417 7.833478 6.111342 28 H 4.747944 3.942978 4.054176 6.044498 4.907974 29 H 6.199486 4.479057 5.605905 6.610137 3.314495 30 H 4.322727 4.548482 4.731521 3.805224 4.258507 31 H 8.762118 8.476601 9.034059 7.903085 7.337899 32 H 9.123402 8.572518 9.328966 8.190175 7.060644 33 H 7.826358 7.031244 7.740743 7.562980 6.021292 34 H 6.539388 6.557913 6.979578 5.528115 5.578439 35 H 7.341689 7.197350 7.790277 6.090861 5.786951 36 H 5.849232 4.081524 4.926354 6.956173 4.136397 37 H 3.852892 4.197881 3.947265 4.425700 4.959503 38 C 5.421561 4.851719 5.667657 4.502314 3.142729 39 C 5.446321 4.679091 5.529500 4.869757 3.143119 40 C 6.736248 6.082191 6.971448 5.689479 4.181437 41 C 6.741672 5.777944 6.713709 6.232889 4.164546 42 H 4.647578 3.961290 4.698481 4.325795 2.859871 43 C 7.823149 6.965123 7.945973 6.894055 4.995841 44 H 7.050449 6.537598 7.371999 5.844453 4.670898 45 C 7.825661 6.833528 7.833684 7.126469 4.988126 46 H 7.042438 6.008276 6.914564 6.746091 4.629360 47 H 8.813020 7.941884 8.945059 7.808348 5.917390 48 H 8.816517 7.734474 8.766025 8.171611 5.904536 49 H 4.437197 5.130210 5.310592 2.625012 4.333474 50 H 9.316236 8.345618 9.201007 8.925579 7.017003 21 22 23 24 25 21 H 0.000000 22 H 4.281423 0.000000 23 H 2.472179 2.474138 0.000000 24 H 9.291248 7.360277 9.095923 0.000000 25 H 8.641858 6.260840 8.076944 1.756080 0.000000 26 C 9.080697 8.268086 9.399689 2.676950 3.411886 27 C 9.086060 7.639984 9.000200 2.148814 2.195239 28 H 5.241409 3.866203 4.069639 7.289132 5.871660 29 H 7.176570 4.328827 6.244398 3.539698 2.036754 30 H 4.920818 5.266516 5.548838 5.191632 4.785857 31 H 9.413059 8.930896 9.858558 3.728693 4.296461 32 H 9.899389 8.976352 10.233528 2.566576 3.774743 33 H 8.582174 7.247985 8.440349 3.060476 2.524195 34 H 7.170493 7.196942 7.873698 3.952366 4.293984 35 H 8.063044 7.825577 8.780063 3.372009 4.375695 36 H 6.661473 3.612868 5.160098 5.889196 4.251610 37 H 4.180572 4.729143 4.331737 7.006413 6.063336 38 C 6.342513 5.461322 6.715498 5.229214 5.614170 39 C 6.368929 5.173794 6.496499 6.251866 6.441803 40 C 7.652877 6.607427 8.019810 4.651635 5.433959 41 C 7.660519 6.103232 7.617903 6.712835 7.023518 42 H 5.541801 4.497910 5.619185 6.917918 6.883275 43 C 8.759646 7.360028 8.955072 5.246583 6.105887 44 H 7.931227 7.106656 8.436150 4.081041 5.099203 45 C 8.763290 7.137608 8.777046 6.266277 6.870237 46 H 7.927129 6.234477 7.725525 7.641431 7.825060 47 H 9.746891 8.309189 9.959378 5.211794 6.307845 48 H 9.752386 7.954679 9.672036 6.932359 7.578433 49 H 5.030592 6.093359 6.362614 6.383279 6.734982 50 H 10.135234 8.491662 9.943776 2.516560 2.613195 26 27 28 29 30 26 C 0.000000 27 C 1.532770 0.000000 28 H 7.239464 6.462532 0.000000 29 H 4.842363 3.761640 4.268160 0.000000 30 H 4.272066 4.422104 4.276456 4.283181 0.000000 31 H 1.090115 2.189917 7.500308 5.624827 4.509772 32 H 1.090082 2.149272 8.222610 5.441876 5.204281 33 H 2.166498 1.099631 5.596138 3.568121 3.933005 34 H 2.195427 3.066679 6.272011 4.871970 2.435318 35 H 2.204299 3.365743 7.594703 5.322952 3.789839 36 H 6.667386 5.547149 2.475549 2.445763 4.934537 37 H 6.253679 5.998656 2.475652 4.933895 2.459289 38 C 6.228741 6.444388 7.588469 5.254650 5.062788 39 C 7.505400 7.565857 7.947804 5.782097 6.037533 40 C 5.823094 6.146774 8.464165 5.567534 5.677024 41 C 8.287852 8.302051 9.065202 6.513278 7.306290 42 H 8.040624 8.039394 7.529730 5.924445 5.986353 43 C 6.793801 7.025425 9.519792 6.319847 7.008119 44 H 4.950517 5.460617 8.479369 5.549085 5.315471 45 C 7.974788 8.060216 9.792778 6.756963 7.728154 46 H 9.297815 9.233587 9.508409 7.144004 8.110899 47 H 6.805065 7.100098 10.271019 6.829454 7.628175 48 H 8.795742 8.843004 10.717078 7.536426 8.779469 49 H 6.197911 6.811446 7.360266 6.349930 3.963400 50 H 2.186681 1.094746 7.191252 4.389641 5.482595 31 32 33 34 35 31 H 0.000000 32 H 1.754492 0.000000 33 H 2.461929 3.050615 0.000000 34 H 2.386955 3.016952 3.045416 0.000000 35 H 2.790371 2.365865 3.871067 1.742954 0.000000 36 H 7.199242 7.464601 4.926378 6.323914 7.237863 37 H 6.348090 7.284396 5.174069 4.707179 6.203299 38 C 7.107339 6.385125 6.782617 5.308781 4.648965 39 C 8.408637 7.673046 7.855777 6.597686 6.028577 40 C 6.759758 5.745705 6.697835 5.311955 4.238941 41 C 9.256947 8.308543 8.711529 7.649948 6.871452 42 H 8.891000 8.330600 8.192470 6.931503 6.606712 43 C 7.781802 6.561412 7.676792 6.567297 5.363101 44 H 5.853411 4.806014 6.080278 4.539373 3.275060 45 C 8.978632 7.817626 8.630590 7.637512 6.590634 46 H 10.270753 9.342692 9.600701 8.632548 7.925668 47 H 7.791692 6.403245 7.872636 6.862755 5.471115 48 H 9.819889 8.553764 9.469038 8.612186 7.487863 49 H 6.733236 6.582709 6.906047 4.480255 4.299667 50 H 2.619060 2.436777 1.767311 4.059361 4.218938 36 37 38 39 40 36 H 0.000000 37 H 4.280221 0.000000 38 C 6.919299 6.810375 0.000000 39 C 7.198769 7.445523 1.396082 0.000000 40 C 7.569251 7.680010 1.398851 2.393069 0.000000 41 C 8.048911 8.741809 2.426698 1.389585 2.768150 42 H 6.988075 7.084338 2.150655 1.084964 3.381838 43 C 8.379913 8.940579 2.429440 2.772642 1.387169 44 H 7.661030 7.518399 2.151817 3.380781 1.085446 45 C 8.600132 9.416834 2.806569 2.405170 2.402057 46 H 8.475988 9.346247 3.404039 2.146317 3.851026 47 H 9.031492 9.676302 3.407529 3.855626 2.145740 48 H 9.391260 10.449228 3.889409 3.387434 3.384435 49 H 7.577651 5.765469 2.767006 3.661559 3.556787 50 H 6.111915 6.918838 7.353811 8.445654 6.942733 41 42 43 44 45 41 C 0.000000 42 H 2.139419 0.000000 43 C 2.401734 3.857511 0.000000 44 H 3.853536 4.285544 2.137208 0.000000 45 C 1.387357 3.382457 1.388872 3.380555 0.000000 46 H 1.082882 2.459034 3.384061 4.936417 2.144844 47 H 3.384257 4.940501 1.082991 2.458556 2.146835 48 H 2.145984 4.275418 2.146939 4.273830 1.082844 49 H 4.893497 3.726590 4.815737 3.533070 5.372820 50 H 9.079632 8.965513 7.693273 6.245924 8.737706 46 47 48 49 50 46 H 0.000000 47 H 4.280151 0.000000 48 H 2.472479 2.474250 0.000000 49 H 5.701869 5.581818 6.424351 0.000000 50 H 9.999496 7.653641 9.440575 7.861750 0.000000 Symmetry turned off by external request. Stoichiometry C22H25OPSi Framework group C1[X(C22H25OPSi)] Deg. of freedom 144 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2230036 0.2002829 0.1281973 Leave Link 202 at Thu May 5 01:32:19 2016, MaxMem= 1073741824 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. 937 basis functions, 1511 primitive gaussians, 1062 cartesian basis functions 97 alpha electrons 97 beta electrons nuclear repulsion energy 2551.3637120853 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= 50 NActive= 50 NUniq= 50 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= -0.0044048264 Hartrees. Nuclear repulsion after empirical dispersion term = 2551.3593072589 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= 50. 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 : 1,4-Dioxane, Eps= 2.079130 Eps(inf)= 1.922800 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 50 GePol: Total number of spheres = 50 GePol: Number of exposed spheres = 49 ( 98.00%) GePol: Number of points = 3774 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.85D-11 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 258 GePol: Fraction of low-weight points (<1% of avg) = 6.84% GePol: Cavity surface area = 409.283 Ang**2 GePol: Cavity volume = 526.181 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0092186529 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2551.3500886060 Hartrees. Leave Link 301 at Thu May 5 01:32:19 2016, MaxMem= 1073741824 cpu: 0.4 (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= 72010 NPrTT= 221433 LenC2= 62558 LenP2D= 133596. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 937 RedAO= T EigKep= 5.74D-06 NBF= 937 NBsUse= 937 1.00D-06 EigRej= -1.00D+00 NBFU= 937 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= 1040 1041 1041 1042 1042 MxSgAt= 50 MxSgA2= 50. Leave Link 302 at Thu May 5 01:32:24 2016, MaxMem= 1073741824 cpu: 18.8 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 5 01:32:24 2016, MaxMem= 1073741824 cpu: 1.3 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "red1_m1IRC2r_H25C22OSiP_m062xdef2tzvp_373diosmd.chk" B after Tr= 0.000053 -0.000170 -0.000254 Rot= 1.000000 0.000039 -0.000011 0.000045 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= -1558.87189027636 Leave Link 401 at Thu May 5 01:32:49 2016, MaxMem= 1073741824 cpu: 99.9 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 3402318 IEndB= 3402318 NGot= 1073741824 MDV= 1071472637 LenX= 1071472637 LenY= 1070343731 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= 42729228. Iteration 1 A*A^-1 deviation from unit magnitude is 1.04D-14 for 2875. Iteration 1 A*A^-1 deviation from orthogonality is 1.00D-14 for 2331 627. Iteration 1 A^-1*A deviation from unit magnitude is 9.33D-15 for 2956. Iteration 1 A^-1*A deviation from orthogonality is 4.84D-14 for 2886 2845. E= -1559.45330762284 DIIS: error= 4.96D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1559.45330762284 IErMin= 1 ErrMin= 4.96D-04 ErrMax= 4.96D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.40D-04 BMatP= 3.40D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.96D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.694 Goal= None Shift= 0.000 RMSDP=4.29D-05 MaxDP=2.45D-03 OVMax= 3.46D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 4.29D-05 CP: 1.00D+00 E= -1559.45376828486 Delta-E= -0.000460662025 Rises=F Damp=F DIIS: error= 1.44D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1559.45376828486 IErMin= 2 ErrMin= 1.44D-04 ErrMax= 1.44D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-05 BMatP= 3.40D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.44D-03 Coeff-Com: -0.905D-01 0.109D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.903D-01 0.109D+01 Gap= 0.290 Goal= None Shift= 0.000 RMSDP=7.06D-06 MaxDP=3.45D-04 DE=-4.61D-04 OVMax= 1.01D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 6.04D-06 CP: 1.00D+00 1.09D+00 E= -1559.45379208927 Delta-E= -0.000023804406 Rises=F Damp=F DIIS: error= 4.80D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1559.45379208927 IErMin= 3 ErrMin= 4.80D-05 ErrMax= 4.80D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.64D-06 BMatP= 1.14D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.542D-01 0.388D+00 0.666D+00 Coeff: -0.542D-01 0.388D+00 0.666D+00 Gap= 0.290 Goal= None Shift= 0.000 RMSDP=2.20D-06 MaxDP=2.01D-04 DE=-2.38D-05 OVMax= 3.88D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 2.08D-06 CP: 1.00D+00 1.10D+00 9.44D-01 E= -1559.45379580012 Delta-E= -0.000003710849 Rises=F Damp=F DIIS: error= 1.64D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1559.45379580012 IErMin= 4 ErrMin= 1.64D-05 ErrMax= 1.64D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.75D-07 BMatP= 3.64D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.180D-02-0.580D-01 0.194D+00 0.865D+00 Coeff: -0.180D-02-0.580D-01 0.194D+00 0.865D+00 Gap= 0.290 Goal= None Shift= 0.000 RMSDP=1.03D-06 MaxDP=3.87D-05 DE=-3.71D-06 OVMax= 1.52D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 7.88D-07 CP: 1.00D+00 1.10D+00 1.05D+00 9.39D-01 E= -1559.45379626031 Delta-E= -0.000000460197 Rises=F Damp=F DIIS: error= 1.01D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1559.45379626031 IErMin= 5 ErrMin= 1.01D-05 ErrMax= 1.01D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.76D-08 BMatP= 3.75D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.246D-02-0.534D-01 0.545D-01 0.424D+00 0.572D+00 Coeff: 0.246D-02-0.534D-01 0.545D-01 0.424D+00 0.572D+00 Gap= 0.290 Goal= None Shift= 0.000 RMSDP=3.89D-07 MaxDP=1.71D-05 DE=-4.60D-07 OVMax= 6.96D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 2.45D-07 CP: 1.00D+00 1.10D+00 1.06D+00 1.04D+00 7.48D-01 E= -1559.45379633279 Delta-E= -0.000000072476 Rises=F Damp=F DIIS: error= 2.60D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1559.45379633279 IErMin= 6 ErrMin= 2.60D-06 ErrMax= 2.60D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.42D-09 BMatP= 6.76D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.133D-02-0.153D-01-0.385D-02 0.604D-01 0.241D+00 0.716D+00 Coeff: 0.133D-02-0.153D-01-0.385D-02 0.604D-01 0.241D+00 0.716D+00 Gap= 0.290 Goal= None Shift= 0.000 RMSDP=1.26D-07 MaxDP=4.17D-06 DE=-7.25D-08 OVMax= 1.88D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 8.80D-08 CP: 1.00D+00 1.10D+00 1.07D+00 1.04D+00 8.21D-01 CP: 8.49D-01 E= -1559.45379633941 Delta-E= -0.000000006619 Rises=F Damp=F DIIS: error= 3.83D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1559.45379633941 IErMin= 7 ErrMin= 3.83D-07 ErrMax= 3.83D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.11D-10 BMatP= 5.42D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.151D-03 0.770D-03-0.642D-02-0.232D-01 0.150D-01 0.208D+00 Coeff-Com: 0.806D+00 Coeff: 0.151D-03 0.770D-03-0.642D-02-0.232D-01 0.150D-01 0.208D+00 Coeff: 0.806D+00 Gap= 0.290 Goal= None Shift= 0.000 RMSDP=4.28D-08 MaxDP=1.63D-06 DE=-6.62D-09 OVMax= 5.43D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 3.20D-08 CP: 1.00D+00 1.10D+00 1.07D+00 1.05D+00 8.34D-01 CP: 9.33D-01 8.67D-01 E= -1559.45379633961 Delta-E= -0.000000000198 Rises=F Damp=F DIIS: error= 2.75D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1559.45379633961 IErMin= 8 ErrMin= 2.75D-07 ErrMax= 2.75D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.78D-11 BMatP= 3.11D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.623D-04 0.212D-02-0.307D-02-0.190D-01-0.185D-01 0.324D-01 Coeff-Com: 0.430D+00 0.576D+00 Coeff: -0.623D-04 0.212D-02-0.307D-02-0.190D-01-0.185D-01 0.324D-01 Coeff: 0.430D+00 0.576D+00 Gap= 0.290 Goal= None Shift= 0.000 RMSDP=1.48D-08 MaxDP=6.72D-07 DE=-1.98D-10 OVMax= 2.39D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 9.81D-09 CP: 1.00D+00 1.10D+00 1.07D+00 1.05D+00 8.38D-01 CP: 9.34D-01 9.56D-01 7.73D-01 E= -1559.45379633952 Delta-E= 0.000000000092 Rises=F Damp=F DIIS: error= 7.06D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -1559.45379633961 IErMin= 9 ErrMin= 7.06D-08 ErrMax= 7.06D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.06D-12 BMatP= 9.78D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.391D-04 0.844D-03-0.777D-03-0.606D-02-0.915D-02-0.416D-02 Coeff-Com: 0.114D+00 0.241D+00 0.664D+00 Coeff: -0.391D-04 0.844D-03-0.777D-03-0.606D-02-0.915D-02-0.416D-02 Coeff: 0.114D+00 0.241D+00 0.664D+00 Gap= 0.290 Goal= None Shift= 0.000 RMSDP=4.44D-09 MaxDP=3.25D-07 DE= 9.19D-11 OVMax= 7.38D-07 Error on total polarization charges = 0.01180 SCF Done: E(RM062X) = -1559.45379634 A.U. after 9 cycles NFock= 9 Conv=0.44D-08 -V/T= 2.0037 KE= 1.553648243490D+03 PE=-8.761229795154D+03 EE= 3.096777666718D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.78 (included in total energy above) Leave Link 502 at Thu May 5 02:53:22 2016, MaxMem= 1073741824 cpu: 19309.6 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Thu May 5 02:53:22 2016, MaxMem= 1073741824 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: 1 937 NBasis= 937 NAE= 97 NBE= 97 NFC= 0 NFV= 0 NROrb= 937 NOA= 97 NOB= 97 NVA= 840 NVB= 840 **** Warning!!: The largest alpha MO coefficient is 0.37617339D+02 Leave Link 801 at Thu May 5 02:53:23 2016, MaxMem= 1073741824 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Thu May 5 02:53:23 2016, MaxMem= 1073741824 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 Thu May 5 02:53:23 2016, MaxMem= 1073741824 cpu: 1.4 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Thu May 5 02:53:23 2016, MaxMem= 1073741824 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Thu May 5 02:53:23 2016, MaxMem= 1073741824 cpu: 0.1 (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= 72010 NPrTT= 221433 LenC2= 62558 LenP2D= 133596. 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 = 276 Leave Link 701 at Thu May 5 02:54:22 2016, MaxMem= 1073741824 cpu: 233.0 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu May 5 02:54:22 2016, MaxMem= 1073741824 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 May 5 03:14:55 2016, MaxMem= 1073741824 cpu: 4925.4 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 6.13350603D-01 2.91391076D-01 6.24089313D-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 -0.000189225 0.000508014 0.000149020 2 6 -0.000028527 0.000128973 -0.000013490 3 6 -0.000218047 -0.000172152 0.000016162 4 6 0.000015291 0.000229591 -0.000042953 5 6 -0.000319704 -0.000295477 0.000026939 6 6 -0.000087303 0.000132495 -0.000060629 7 6 -0.000234523 -0.000183986 -0.000106567 8 8 -0.000113705 0.000103256 0.000185494 9 14 0.000280345 0.000178752 0.000264864 10 1 0.000119335 0.000034665 -0.000140532 11 6 -0.001353581 -0.000806843 -0.002060410 12 6 0.000717772 0.000320229 0.000235434 13 6 0.000142602 0.000056661 0.000091063 14 6 0.000061340 0.000023762 0.000044846 15 6 0.000128207 -0.000048410 0.000067596 16 6 -0.000082043 -0.000101813 -0.000000078 17 6 -0.000011617 -0.000173341 0.000034424 18 6 -0.000101662 -0.000226986 -0.000001685 19 1 -0.000003719 -0.000005747 0.000000657 20 1 -0.000012484 0.000001661 -0.000003227 21 1 0.000001930 0.000013853 0.000002455 22 1 -0.000004905 0.000017447 -0.000010638 23 1 -0.000008406 0.000036184 -0.000008808 24 1 0.000207628 -0.000138405 -0.000068354 25 1 -0.000075881 0.000044882 0.000031768 26 6 0.001539206 -0.000445123 -0.000026330 27 6 0.002704299 0.000480013 0.000276617 28 1 0.000001257 0.000028716 -0.000011857 29 1 0.000022306 0.000001337 0.000004619 30 1 -0.000006395 -0.000022549 0.000045390 31 1 0.000154216 0.000012527 -0.000025946 32 1 -0.000964793 0.001112101 0.000491362 33 1 -0.002205007 0.001434283 0.000480135 34 1 -0.000809887 0.000642049 0.000995065 35 1 0.001327630 -0.000240321 0.000610371 36 1 0.000010494 0.000040416 -0.000052610 37 1 0.000003293 -0.000013107 0.000000092 38 6 0.000087065 -0.000053806 0.000052855 39 6 0.000141126 -0.000078478 0.000187406 40 6 -0.000087841 -0.000140337 -0.000144117 41 6 0.000097679 -0.000084327 0.000092995 42 1 -0.000024070 0.000017626 -0.000010272 43 6 -0.000145814 -0.000141033 -0.000252618 44 1 0.000004573 0.000028013 -0.000005547 45 6 -0.000077552 -0.000174684 -0.000120252 46 1 -0.000012069 -0.000009601 -0.000000947 47 1 0.000017779 -0.000007224 0.000014995 48 1 0.000007366 -0.000002977 0.000014042 49 1 -0.000016113 -0.000006581 -0.000008352 50 1 -0.000597868 -0.002054196 -0.001240448 ------------------------------------------------------------------- Cartesian Forces: Max 0.002704299 RMS 0.000510981 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Thu May 5 03:14:55 2016, MaxMem= 1073741824 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 0.237342 1.905743 -0.040800 2 6 1.655313 0.843927 0.416187 3 6 1.994862 0.623506 1.748822 4 6 2.407019 0.220451 -0.578264 5 6 3.064407 -0.196910 2.080477 6 6 3.487245 -0.583741 -0.248677 7 6 3.818723 -0.794609 1.082640 8 8 -0.314078 0.759542 -1.288971 9 14 -1.115475 -0.651757 -1.344808 10 1 -0.955623 1.599855 0.637836 11 6 0.540509 3.082794 -1.438128 12 6 0.598594 3.321853 1.172626 13 6 -0.065140 -2.067497 -0.717659 14 6 0.566117 -2.935289 -1.609984 15 6 0.221723 -2.203968 0.644244 16 6 1.461638 -3.899949 -1.164020 17 6 1.117256 -3.160433 1.096877 18 6 1.741343 -4.008898 0.189990 19 1 0.362199 -2.853569 -2.672557 20 1 -0.252979 -1.543730 1.364218 21 1 1.941842 -4.563730 -1.872406 22 1 1.335076 -3.242423 2.154573 23 1 2.442891 -4.755690 0.540843 24 1 -0.345863 3.870238 1.283839 25 1 0.898320 3.003148 2.169267 26 6 1.055664 4.424205 -0.928604 27 6 1.618512 4.206471 0.480359 28 1 4.653706 -1.433777 1.340312 29 1 1.411988 1.068171 2.543938 30 1 2.129153 0.346869 -1.616716 31 1 1.798458 4.844489 -1.606814 32 1 0.231443 5.135457 -0.873300 33 1 2.583236 3.682581 0.416844 34 1 1.255093 2.570546 -2.087946 35 1 -0.385162 3.154979 -2.011203 36 1 3.302970 -0.371164 3.122085 37 1 4.061011 -1.058978 -1.033944 38 6 -2.691190 -0.515585 -0.331302 39 6 -3.232172 -1.598656 0.363924 40 6 -3.375447 0.703174 -0.274693 41 6 -4.408053 -1.470587 1.093204 42 1 -2.724674 -2.557391 0.343399 43 6 -4.547893 0.840264 0.453878 44 1 -2.982026 1.562331 -0.808792 45 6 -5.065199 -0.249706 1.141865 46 1 -4.808671 -2.323042 1.627488 47 1 -5.059298 1.794372 0.485655 48 1 -5.979297 -0.146934 1.713191 49 1 -1.438611 -0.945694 -2.760782 50 1 1.797411 5.156781 0.993561 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.36002 NET REACTION COORDINATE UP TO THIS POINT = 12.26195 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. Point Number 35 in REVERSE 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 Thu May 5 03:14:56 2016, MaxMem= 1073741824 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 0.236756 1.913435 -0.038964 2 6 0 1.651554 0.846247 0.416238 3 6 0 1.986298 0.617561 1.748901 4 6 0 2.406241 0.228551 -0.579498 5 6 0 3.053162 -0.206870 2.079221 6 6 0 3.484491 -0.578732 -0.251230 7 6 0 3.810256 -0.799245 1.080095 8 8 0 -0.315427 0.762111 -1.284826 9 14 0 -1.112257 -0.650609 -1.341451 10 1 0 -0.963967 1.623013 0.634852 11 6 0 0.530853 3.087961 -1.438801 12 6 0 0.617474 3.326795 1.174292 13 6 0 -0.060722 -2.065954 -0.714938 14 6 0 0.568069 -2.934289 -1.608507 15 6 0 0.225526 -2.205674 0.646750 16 6 0 1.459629 -3.903256 -1.163962 17 6 0 1.117249 -3.166425 1.098010 18 6 0 1.738099 -4.016020 0.189995 19 1 0 0.364692 -2.850091 -2.670977 20 1 0 -0.247244 -1.545539 1.368047 21 1 0 1.937027 -4.568091 -1.873277 22 1 0 1.333908 -3.251708 2.155719 23 1 0 2.435461 -4.767228 0.539952 24 1 0 -0.323638 3.878948 1.294936 25 1 0 0.926952 3.009764 2.168966 26 6 0 1.061380 4.426905 -0.933023 27 6 0 1.630840 4.211564 0.473063 28 1 0 4.642404 -1.442527 1.336556 29 1 0 1.400165 1.056981 2.544791 30 1 0 2.132016 0.362232 -1.618116 31 1 0 1.801706 4.841471 -1.618650 32 1 0 0.241692 5.148477 -0.866403 33 1 0 2.593903 3.705904 0.418477 34 1 0 1.239585 2.572803 -2.086275 35 1 0 -0.393289 3.162242 -2.006413 36 1 0 3.286246 -0.389965 3.120712 37 1 0 4.060812 -1.048903 -1.037830 38 6 0 -2.689188 -0.518117 -0.329299 39 6 0 -3.226474 -1.600242 0.370529 40 6 0 -3.379102 0.698065 -0.280119 41 6 0 -4.404360 -1.473761 1.096865 42 1 0 -2.714217 -2.556785 0.356409 43 6 0 -4.553784 0.833467 0.445202 44 1 0 -2.989157 1.556059 -0.819001 45 6 0 -5.067447 -0.255566 1.137672 46 1 0 -4.801700 -2.325355 1.635263 47 1 0 -5.070740 1.785059 0.469530 48 1 0 -5.983719 -0.154571 1.705849 49 1 0 -1.434047 -0.945590 -2.757553 50 1 0 1.792942 5.159668 0.975812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.829686 0.000000 3 C 2.817205 1.392961 0.000000 4 C 2.799585 1.393769 2.397732 0.000000 5 C 4.112729 2.416417 1.388163 2.770718 0.000000 6 C 4.099236 2.415727 2.770600 1.386394 2.399026 7 C 4.623941 2.794342 2.404467 2.404552 1.386489 8 O 1.783992 2.601867 3.810818 2.861757 4.858305 9 Si 3.176575 3.601208 4.556267 3.705850 5.408199 10 H 1.407163 2.737171 3.310000 3.844148 4.644566 11 C 1.850824 3.118080 4.287499 3.525864 5.440077 12 C 1.901190 2.792326 3.089305 3.984292 4.386144 13 C 4.047341 3.562634 4.178761 3.371795 4.578186 14 C 5.106238 4.423346 5.089125 3.800170 5.216688 15 C 4.175810 3.376525 3.505098 3.490652 3.747361 16 C 6.049374 5.009156 5.403696 4.278960 5.169222 17 C 5.279484 4.105098 3.936680 4.000174 3.670081 18 C 6.120856 4.868297 4.895085 4.365193 4.450639 19 H 5.443807 4.984960 5.847181 4.245025 6.064558 20 H 3.765427 3.198753 3.132532 3.739159 3.631870 21 H 6.947359 5.885443 6.325629 4.990170 5.990680 22 H 5.718311 4.463175 3.944915 4.554504 3.497531 23 H 7.056961 5.669296 5.537080 5.119749 4.852604 24 H 2.440609 3.724348 4.022255 4.928604 5.358338 25 H 2.559934 2.877136 2.649775 4.180610 3.856884 26 C 2.792289 3.871682 4.749662 4.422647 5.874749 27 C 2.736245 3.365860 3.830270 4.192079 4.911751 28 H 5.706511 3.876939 3.386575 3.385881 2.145714 29 H 2.960206 2.153681 1.081704 3.385212 2.132246 30 H 2.914097 2.145626 3.379827 1.082496 3.852621 31 H 3.676667 4.486104 5.405173 4.767005 6.381703 32 H 3.339189 4.705535 5.514768 5.382682 6.727615 33 H 2.996388 3.010924 3.417174 3.622590 4.275370 34 H 2.373166 3.068107 4.369110 3.021089 5.326067 35 H 2.413987 3.926124 5.122521 4.298837 6.318334 36 H 4.958688 3.393319 2.141690 3.853377 1.082846 37 H 4.939289 3.392703 3.853126 2.139991 3.382363 38 C 3.815479 4.610787 5.241073 5.155920 6.234775 39 C 4.950512 5.457339 5.830227 5.997875 6.655444 40 C 3.822265 5.080785 5.736804 5.812080 6.910818 41 C 5.856890 6.520720 6.755685 7.217502 7.627887 42 H 5.370980 5.535717 5.840406 5.903652 6.461644 43 C 4.934574 6.205419 6.672249 7.061011 7.849709 44 H 3.338067 4.854467 5.677152 5.561471 6.929446 45 C 5.850094 6.846856 7.133811 7.683687 8.175156 46 H 6.793851 7.293118 7.399363 7.961282 8.147634 47 H 5.333344 6.787743 7.266473 7.708984 8.518020 48 H 6.783460 7.807825 8.007447 8.704081 9.044742 49 H 4.284429 4.775412 5.869440 4.568407 6.638910 50 H 3.740257 4.351863 4.611485 5.206827 5.621868 6 7 8 9 10 6 C 0.000000 7 C 1.388227 0.000000 8 O 4.159995 5.005192 0.000000 9 Si 4.724811 5.487906 1.622936 0.000000 10 H 5.041984 5.372037 2.201573 3.016144 0.000000 11 C 4.855816 5.675359 2.479814 4.084874 2.946285 12 C 5.050251 5.217944 3.673577 5.014048 2.386383 13 C 3.872387 4.450973 2.896135 1.871215 4.030666 14 C 3.987025 4.722157 3.814277 2.847808 5.305544 15 C 3.751554 3.875064 3.582089 2.856717 4.009225 16 C 3.998200 4.494010 4.993103 4.150398 6.296761 17 C 3.757716 3.585547 4.812885 4.153432 5.242584 18 C 3.880658 3.928581 5.405793 4.668602 6.268792 19 H 4.554930 5.490757 3.928355 2.964243 5.718610 20 H 4.181222 4.135599 3.516765 2.981699 3.330314 21 H 4.576097 5.141556 5.816431 4.992758 7.282599 22 H 4.190848 3.647443 5.537906 4.997963 5.599658 23 H 4.389753 4.233994 6.439782 5.750872 7.238805 24 H 6.063282 6.246657 4.045975 5.299938 2.436180 25 H 5.027490 4.899759 4.303967 5.466236 2.802170 26 C 5.602920 6.238718 3.930659 5.538290 3.797640 27 C 5.187250 5.497867 4.333227 5.870074 3.668759 28 H 2.146618 1.082615 6.025957 6.396482 6.428166 29 H 3.851974 3.376307 4.206682 4.932647 3.091501 30 H 2.140789 3.383173 2.502192 3.409942 4.031197 31 H 5.837826 6.567738 4.608131 6.223421 4.804757 32 H 6.610228 7.204089 4.441359 5.973965 4.016999 33 H 4.427162 4.713133 4.475641 5.984328 4.128401 34 H 4.282425 5.291970 2.517735 4.059102 3.627985 35 H 5.666810 6.549023 2.507465 3.936614 3.109852 36 H 3.383035 2.146209 5.805867 6.271017 5.319388 37 H 1.082564 2.147257 4.742599 5.197256 5.931728 38 C 6.174470 6.656440 2.861250 1.878488 2.913831 39 C 6.816679 7.117629 4.098183 2.881422 3.946920 40 C 6.981401 7.468534 3.224848 2.843226 2.743279 41 C 8.053099 8.242279 5.233636 4.178625 4.651856 42 H 6.534975 6.795691 4.411679 3.013720 4.540002 43 C 8.191043 8.545525 4.578401 4.151954 3.680507 44 H 6.840162 7.442180 2.827752 2.943653 2.493906 45 C 8.670013 8.894522 5.430088 4.684617 4.540973 46 H 8.675858 8.763733 6.179483 5.027682 5.596305 47 H 8.904998 9.269494 5.170802 4.988159 4.113293 48 H 9.677658 9.835097 6.474101 5.767429 5.431828 49 H 5.532473 6.500129 2.517236 1.481859 4.281017 50 H 6.107062 6.291985 5.375334 6.897044 4.497192 11 12 13 14 15 11 C 0.000000 12 C 2.625414 0.000000 13 C 5.238014 5.754206 0.000000 14 C 6.024756 6.851831 1.395654 0.000000 15 C 5.697835 5.571368 1.398446 2.394660 0.000000 16 C 7.057994 7.645279 2.426678 1.389746 2.771907 17 C 6.774704 6.512871 2.425991 2.771411 1.386307 18 C 7.387623 7.492768 2.803108 2.402857 2.402884 19 H 6.066822 7.280378 2.149869 1.085032 3.382595 20 H 5.472948 4.952264 2.155098 3.384263 1.086075 21 H 7.796232 8.564935 3.404914 2.147896 3.854969 22 H 7.331909 6.689782 3.404655 3.854434 2.144688 23 H 8.321478 8.319896 3.886201 3.385660 3.384786 24 H 2.971386 1.097780 6.280969 7.459579 6.143643 25 H 3.630288 1.088881 5.920753 7.051941 5.478133 26 C 1.526447 2.418278 6.592715 7.408563 6.869166 27 C 2.475415 1.517052 6.609082 7.518353 6.571607 28 H 6.718094 6.242822 5.168818 5.243945 4.535090 29 H 4.555172 2.764584 4.744760 5.820009 3.953133 30 H 3.166304 4.345113 3.394101 3.648709 3.918988 31 H 2.173065 3.390748 7.210954 7.873019 7.568266 32 H 2.158004 2.761190 7.222356 8.123322 7.508225 33 H 2.843855 2.149710 6.453372 7.232209 6.372447 34 H 1.089455 3.403942 5.008935 5.568416 5.597462 35 H 1.087078 3.341497 5.395604 6.184678 6.019695 36 H 6.362179 4.972444 5.359416 6.018935 4.334201 37 H 5.452984 5.991393 4.257428 4.009939 4.345728 38 C 4.960187 5.289437 3.074631 4.252527 3.506577 39 C 6.274586 6.300608 3.378922 4.482724 3.515558 40 C 4.726721 4.999815 4.340567 5.526190 4.720607 41 C 7.182982 6.947672 4.743471 5.846129 4.708943 42 H 6.753992 6.810698 2.903401 3.844061 2.974838 43 C 5.872456 5.787069 5.471762 6.681847 5.667345 44 H 3.888617 4.485144 4.658921 5.782768 5.160741 45 C 7.011301 6.719597 5.637106 6.817338 5.662110 46 H 8.196950 7.843898 5.297887 6.302957 5.124889 47 H 6.059466 5.935438 6.429118 7.641116 6.633837 48 H 7.927325 7.481859 6.677986 7.850969 6.624458 49 H 4.676481 6.158036 2.704352 3.046917 3.991400 50 H 3.422747 2.186446 7.648812 8.584356 7.537463 16 17 18 19 20 16 C 0.000000 17 C 2.403469 0.000000 18 C 1.386890 1.389876 0.000000 19 H 2.139891 3.856381 3.380947 0.000000 20 H 3.857890 2.135891 3.381223 4.288361 0.000000 21 H 1.083071 3.386037 2.145099 2.461724 4.940955 22 H 3.385352 1.083034 2.147467 4.939400 2.455907 23 H 2.145232 2.147483 1.083096 4.274759 4.273398 24 H 8.353976 7.193901 8.234207 7.841060 5.425517 25 H 7.692984 6.271242 7.344108 7.620963 4.771897 26 C 8.342871 7.860462 8.544126 7.514021 6.532803 27 C 8.280064 7.422200 8.233150 7.832948 6.121473 28 H 4.736859 3.931341 4.046289 6.028298 4.890834 29 H 6.193734 4.473296 5.603088 6.598610 3.297241 30 H 4.341975 4.567112 4.753265 3.814573 4.268213 31 H 8.763219 8.483815 9.040486 7.895095 7.342511 32 H 9.138150 8.588546 9.345759 8.200531 7.074015 33 H 7.854299 7.061953 7.772562 7.582557 6.045780 34 H 6.545106 6.564554 6.988741 5.524046 5.577073 35 H 7.352842 7.209105 7.803491 6.096255 5.794093 36 H 5.834224 4.062585 4.912650 6.937676 4.110078 37 H 3.863858 4.208357 3.963122 4.424110 4.959258 38 C 5.419272 4.851774 5.666204 4.499749 3.146374 39 C 5.442251 4.674408 5.524089 4.869225 3.142267 40 C 6.735477 6.086929 6.973475 5.685210 4.190316 41 C 6.737963 5.775230 6.709344 6.231755 4.166570 42 H 4.641713 3.949907 4.688302 4.327906 2.851664 43 C 7.822217 6.970360 7.947984 6.889890 5.005757 44 H 7.050873 6.545178 7.376522 5.838859 4.682006 45 C 7.823418 6.835579 7.832915 7.123587 4.995144 46 H 7.037732 6.002500 6.907686 6.746159 4.628454 47 H 8.813112 7.950056 8.949355 7.803290 5.930121 48 H 8.814300 7.737214 8.765562 8.168523 5.912364 49 H 4.434036 5.128995 5.308304 2.621084 4.334630 50 H 9.318064 8.354359 9.209439 8.916008 7.019688 21 22 23 24 25 21 H 0.000000 22 H 4.281288 0.000000 23 H 2.472198 2.474050 0.000000 24 H 9.300572 7.371205 9.107084 0.000000 25 H 8.647767 6.274697 8.087700 1.755956 0.000000 26 C 9.086297 8.281044 9.412217 2.679988 3.413018 27 C 9.092932 7.656365 9.015020 2.146181 2.194508 28 H 5.233665 3.858796 4.069252 7.278832 5.858360 29 H 7.172795 4.326728 6.246009 3.535128 2.044147 30 H 4.940771 5.285771 5.573213 5.184920 4.775311 31 H 9.413980 8.942273 9.868552 3.732630 4.297253 32 H 9.914619 8.993846 10.252398 2.569570 3.775862 33 H 8.610611 7.281069 8.475484 3.051257 2.515462 34 H 7.178033 7.206132 7.886903 3.947439 4.289027 35 H 8.075033 7.838706 8.795584 3.378968 4.381789 36 H 6.649591 3.596166 5.152144 5.881185 4.246204 37 H 4.194416 4.742058 4.353976 6.996350 6.047925 38 C 6.339402 5.461972 6.713611 5.250537 5.635933 39 C 6.364317 5.168300 6.489685 6.269171 6.460455 40 C 7.650607 6.614113 8.021913 4.683447 5.466633 41 C 7.655704 6.099999 7.611848 6.733722 7.047999 42 H 5.536327 4.484167 5.607043 6.929239 6.894196 43 C 8.756872 7.367458 8.956914 5.281205 6.143785 44 H 7.929943 7.117055 8.441397 4.119410 5.135866 45 C 8.759357 7.140773 8.775306 6.294653 6.903533 46 H 7.921500 6.226933 7.716149 7.659127 7.846387 47 H 9.744745 8.320564 9.963959 5.253631 6.352975 48 H 9.748206 7.958788 9.670497 6.962373 7.614780 49 H 5.026788 6.092619 6.360153 6.397799 6.744608 50 H 10.137424 8.506124 9.957212 2.494394 2.606846 26 27 28 29 30 26 C 0.000000 27 C 1.532232 0.000000 28 H 7.240508 6.464045 0.000000 29 H 4.854518 3.781092 4.268429 0.000000 30 H 4.258776 4.409258 4.276598 4.283465 0.000000 31 H 1.090886 2.191174 7.502762 5.640730 4.491401 32 H 1.094072 2.145159 8.225608 5.451480 5.200629 33 H 2.166800 1.089111 5.616544 3.600418 3.942232 34 H 2.190763 3.064120 6.278361 4.875476 2.429450 35 H 2.206264 3.368379 7.598523 5.325604 3.790514 36 H 6.677202 5.560978 2.475936 2.445943 4.935031 37 H 6.244361 5.988328 2.476065 4.934466 2.459326 38 C 6.235742 6.455719 7.575081 5.240624 5.067551 39 C 7.510755 7.575031 7.929522 5.761427 6.043131 40 C 5.835102 6.165345 8.458152 5.563302 5.681148 41 C 8.295337 8.314787 9.049992 6.495664 7.312059 42 H 8.042990 8.043859 7.504807 5.897157 5.992110 43 C 6.807523 7.047119 9.515489 6.317257 7.012793 44 H 4.966046 5.483203 8.478129 5.552506 5.318856 45 C 7.985977 8.078614 9.784152 6.747798 7.733584 46 H 9.304021 9.244435 9.489979 7.122540 8.116898 47 H 6.822713 7.127350 10.272011 6.834429 7.632982 48 H 8.808348 8.863656 10.710261 7.529504 8.785271 49 H 6.198368 6.813710 7.343836 6.337026 3.965542 50 H 2.171584 1.085327 7.199899 4.409990 5.464323 31 32 33 34 35 31 H 0.000000 32 H 1.758912 0.000000 33 H 2.463123 3.043818 0.000000 34 H 2.383592 3.019599 3.064617 0.000000 35 H 2.790730 2.376543 3.885740 1.737842 0.000000 36 H 7.213413 7.472666 4.955558 6.330839 7.241861 37 H 6.335410 7.281661 5.184673 4.709066 6.205716 38 C 7.110256 6.402252 6.805334 5.298679 4.650688 39 C 8.410416 7.687873 7.876184 6.587554 6.029763 40 C 6.767588 5.767152 6.723981 5.301803 4.238790 41 C 9.261287 8.324317 8.732974 7.639448 6.871066 42 H 8.889804 8.342885 8.209827 6.921844 6.608850 43 C 7.792037 6.583024 7.703313 6.557194 5.361280 44 H 5.863936 4.831781 6.109317 4.530123 3.275409 45 C 8.986788 7.836259 8.654870 7.627067 6.588963 46 H 10.274061 9.356939 9.620374 8.622002 7.925252 47 H 7.805938 6.428004 7.901836 6.853677 5.468590 48 H 9.829831 8.572896 9.494009 8.602029 7.485656 49 H 6.727353 6.597136 6.924445 4.469676 4.303681 50 H 2.613916 2.408372 1.750883 4.046536 4.202735 36 37 38 39 40 36 H 0.000000 37 H 4.281077 0.000000 38 C 6.901073 6.807808 0.000000 39 C 7.172433 7.442579 1.396220 0.000000 40 C 7.561503 7.679736 1.399107 2.393503 0.000000 41 C 8.025957 8.740513 2.426729 1.389596 2.768406 42 H 6.952844 7.079451 2.151044 1.085164 3.382498 43 C 8.373841 8.941698 2.429681 2.773133 1.387192 44 H 7.660877 7.519028 2.152207 3.381351 1.085635 45 C 8.586891 9.417394 2.806609 2.405378 2.402093 46 H 8.447909 9.344457 3.404163 2.146318 3.851434 47 H 9.033201 9.679294 3.408011 3.856343 2.145966 48 H 9.380272 10.450847 3.889464 3.387543 3.384537 49 H 7.559357 5.758611 2.766682 3.664186 3.552819 50 H 6.134246 6.909728 7.350514 8.441403 6.945020 41 42 43 44 45 41 C 0.000000 42 H 2.139579 0.000000 43 C 2.402144 3.858199 0.000000 44 H 3.853979 4.286334 2.137383 0.000000 45 C 1.387570 3.382850 1.389013 3.380805 0.000000 46 H 1.083035 2.458986 3.384651 4.937013 2.145284 47 H 3.384896 4.941418 1.083219 2.458809 2.147225 48 H 2.146043 4.275660 2.147129 4.274169 1.082857 49 H 4.894718 3.732498 4.812010 3.526272 5.371267 50 H 9.078744 8.957778 7.699253 6.251066 8.741619 46 47 48 49 50 46 H 0.000000 47 H 4.280983 0.000000 48 H 2.472742 2.474708 0.000000 49 H 5.704531 5.576383 6.422397 0.000000 50 H 9.997488 7.665145 9.447251 7.850200 0.000000 Symmetry turned off by external request. Stoichiometry C22H25OPSi Framework group C1[X(C22H25OPSi)] Deg. of freedom 144 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2227353 0.2003572 0.1281080 Leave Link 202 at Thu May 5 03:14:56 2016, MaxMem= 1073741824 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. 937 basis functions, 1511 primitive gaussians, 1062 cartesian basis functions 97 alpha electrons 97 beta electrons nuclear repulsion energy 2551.0196325207 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= 50 NActive= 50 NUniq= 50 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= -0.0044019289 Hartrees. Nuclear repulsion after empirical dispersion term = 2551.0152305918 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= 50. 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 : 1,4-Dioxane, Eps= 2.079130 Eps(inf)= 1.922800 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 50 GePol: Total number of spheres = 50 GePol: Number of exposed spheres = 49 ( 98.00%) GePol: Number of points = 3760 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 = 237 GePol: Fraction of low-weight points (<1% of avg) = 6.30% GePol: Cavity surface area = 409.278 Ang**2 GePol: Cavity volume = 526.132 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0092138893 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2551.0060167025 Hartrees. Leave Link 301 at Thu May 5 03:14:57 2016, MaxMem= 1073741824 cpu: 0.4 (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= 72010 NPrTT= 221433 LenC2= 62545 LenP2D= 133569. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 937 RedAO= T EigKep= 5.74D-06 NBF= 937 NBsUse= 937 1.00D-06 EigRej= -1.00D+00 NBFU= 937 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= 1028 1034 1034 1034 1035 MxSgAt= 50 MxSgA2= 50. Leave Link 302 at Thu May 5 03:15:01 2016, MaxMem= 1073741824 cpu: 18.9 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 5 03:15:02 2016, MaxMem= 1073741824 cpu: 1.3 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "red1_m1IRC2r_H25C22OSiP_m062xdef2tzvp_373diosmd.chk" B after Tr= -0.000022 0.000073 -0.000109 Rot= 1.000000 0.000022 0.000008 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= -1558.87338050604 Leave Link 401 at Thu May 5 03:15:27 2016, MaxMem= 1073741824 cpu: 99.6 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 3402318 IEndB= 3402318 NGot= 1073741824 MDV= 1071472637 LenX= 1071472637 LenY= 1070343731 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= 42412800. Iteration 1 A*A^-1 deviation from unit magnitude is 8.66D-15 for 3067. Iteration 1 A*A^-1 deviation from orthogonality is 8.56D-15 for 2259 1986. Iteration 1 A^-1*A deviation from unit magnitude is 1.02D-14 for 2213. Iteration 1 A^-1*A deviation from orthogonality is 8.57D-14 for 1277 1222. E= -1559.45341726707 DIIS: error= 4.50D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1559.45341726707 IErMin= 1 ErrMin= 4.50D-04 ErrMax= 4.50D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.12D-04 BMatP= 3.12D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.50D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.695 Goal= None Shift= 0.000 RMSDP=4.27D-05 MaxDP=2.50D-03 OVMax= 4.00D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 4.27D-05 CP: 1.00D+00 E= -1559.45382910548 Delta-E= -0.000411838411 Rises=F Damp=F DIIS: error= 1.30D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1559.45382910548 IErMin= 2 ErrMin= 1.30D-04 ErrMax= 1.30D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.65D-05 BMatP= 3.12D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.30D-03 Coeff-Com: -0.281D-01 0.103D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.281D-01 0.103D+01 Gap= 0.290 Goal= None Shift= 0.000 RMSDP=8.43D-06 MaxDP=7.04D-04 DE=-4.12D-04 OVMax= 1.47D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 8.11D-06 CP: 1.00D+00 1.05D+00 E= -1559.45385056702 Delta-E= -0.000021461540 Rises=F Damp=F DIIS: error= 7.05D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1559.45385056702 IErMin= 3 ErrMin= 7.05D-05 ErrMax= 7.05D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.64D-06 BMatP= 1.65D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.579D-01 0.455D+00 0.603D+00 Coeff: -0.579D-01 0.455D+00 0.603D+00 Gap= 0.290 Goal= None Shift= 0.000 RMSDP=3.41D-06 MaxDP=3.57D-04 DE=-2.15D-05 OVMax= 5.56D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 2.95D-06 CP: 1.00D+00 1.08D+00 8.30D-01 E= -1559.45386021071 Delta-E= -0.000009643686 Rises=F Damp=F DIIS: error= 1.78D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1559.45386021071 IErMin= 4 ErrMin= 1.78D-05 ErrMax= 1.78D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.71D-07 BMatP= 9.64D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.875D-02-0.101D-01 0.121D+00 0.898D+00 Coeff: -0.875D-02-0.101D-01 0.121D+00 0.898D+00 Gap= 0.290 Goal= None Shift= 0.000 RMSDP=1.55D-06 MaxDP=7.31D-05 DE=-9.64D-06 OVMax= 2.45D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 1.16D-06 CP: 1.00D+00 1.08D+00 9.57D-01 9.93D-01 E= -1559.45386061202 Delta-E= -0.000000401308 Rises=F Damp=F DIIS: error= 1.36D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1559.45386061202 IErMin= 5 ErrMin= 1.36D-05 ErrMax= 1.36D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.14D-07 BMatP= 3.71D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.119D-02-0.564D-01 0.438D-02 0.525D+00 0.525D+00 Coeff: 0.119D-02-0.564D-01 0.438D-02 0.525D+00 0.525D+00 Gap= 0.290 Goal= None Shift= 0.000 RMSDP=7.20D-07 MaxDP=2.78D-05 DE=-4.01D-07 OVMax= 1.18D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 4.30D-07 CP: 1.00D+00 1.08D+00 9.52D-01 1.15D+00 7.13D-01 E= -1559.45386084736 Delta-E= -0.000000235344 Rises=F Damp=F DIIS: error= 2.60D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1559.45386084736 IErMin= 6 ErrMin= 2.60D-06 ErrMax= 2.60D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.60D-09 BMatP= 2.14D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.146D-02-0.198D-01-0.129D-01 0.832D-01 0.180D+00 0.768D+00 Coeff: 0.146D-02-0.198D-01-0.129D-01 0.832D-01 0.180D+00 0.768D+00 Gap= 0.290 Goal= None Shift= 0.000 RMSDP=1.85D-07 MaxDP=9.39D-06 DE=-2.35D-07 OVMax= 2.56D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.18D-07 CP: 1.00D+00 1.08D+00 9.63D-01 1.17D+00 7.97D-01 CP: 9.64D-01 E= -1559.45386085599 Delta-E= -0.000000008626 Rises=F Damp=F DIIS: error= 7.24D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1559.45386085599 IErMin= 7 ErrMin= 7.24D-07 ErrMax= 7.24D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.71D-10 BMatP= 6.60D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.429D-03-0.235D-02-0.526D-02-0.139D-01 0.211D-01 0.277D+00 Coeff-Com: 0.723D+00 Coeff: 0.429D-03-0.235D-02-0.526D-02-0.139D-01 0.211D-01 0.277D+00 Coeff: 0.723D+00 Gap= 0.290 Goal= None Shift= 0.000 RMSDP=5.86D-08 MaxDP=3.99D-06 DE=-8.63D-09 OVMax= 9.18D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 3.76D-08 CP: 1.00D+00 1.08D+00 9.65D-01 1.17D+00 8.07D-01 CP: 1.05D+00 1.01D+00 E= -1559.45386085679 Delta-E= -0.000000000807 Rises=F Damp=F DIIS: error= 2.54D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1559.45386085679 IErMin= 8 ErrMin= 2.54D-07 ErrMax= 2.54D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-10 BMatP= 6.71D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.270D-04 0.199D-02-0.486D-03-0.183D-01-0.176D-01 0.395D-02 Coeff-Com: 0.313D+00 0.718D+00 Coeff: -0.270D-04 0.199D-02-0.486D-03-0.183D-01-0.176D-01 0.395D-02 Coeff: 0.313D+00 0.718D+00 Gap= 0.290 Goal= None Shift= 0.000 RMSDP=2.32D-08 MaxDP=1.49D-06 DE=-8.07D-10 OVMax= 3.37D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.29D-08 CP: 1.00D+00 1.08D+00 9.66D-01 1.18D+00 8.15D-01 CP: 1.07D+00 1.10D+00 9.94D-01 E= -1559.45386085676 Delta-E= 0.000000000030 Rises=F Damp=F DIIS: error= 7.48D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -1559.45386085679 IErMin= 9 ErrMin= 7.48D-08 ErrMax= 7.48D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.85D-12 BMatP= 1.10D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.371D-04 0.101D-02 0.671D-04-0.697D-02-0.874D-02-0.146D-01 Coeff-Com: 0.935D-01 0.304D+00 0.631D+00 Coeff: -0.371D-04 0.101D-02 0.671D-04-0.697D-02-0.874D-02-0.146D-01 Coeff: 0.935D-01 0.304D+00 0.631D+00 Gap= 0.290 Goal= None Shift= 0.000 RMSDP=6.08D-09 MaxDP=3.55D-07 DE= 3.00D-11 OVMax= 8.51D-07 Error on total polarization charges = 0.01179 SCF Done: E(RM062X) = -1559.45386086 A.U. after 9 cycles NFock= 9 Conv=0.61D-08 -V/T= 2.0037 KE= 1.553670111017D+03 PE=-8.760570082924D+03 EE= 3.096440094348D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.78 (included in total energy above) Leave Link 502 at Thu May 5 04:36:28 2016, MaxMem= 1073741824 cpu: 19421.0 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Thu May 5 04:36:28 2016, MaxMem= 1073741824 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: 1 937 NBasis= 937 NAE= 97 NBE= 97 NFC= 0 NFV= 0 NROrb= 937 NOA= 97 NOB= 97 NVA= 840 NVB= 840 **** Warning!!: The largest alpha MO coefficient is 0.38166125D+02 Leave Link 801 at Thu May 5 04:36:28 2016, MaxMem= 1073741824 cpu: 0.1 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Thu May 5 04:36:28 2016, MaxMem= 1073741824 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 Thu May 5 04:36:28 2016, MaxMem= 1073741824 cpu: 1.1 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Thu May 5 04:36:29 2016, MaxMem= 1073741824 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Thu May 5 04:36:29 2016, MaxMem= 1073741824 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= 72010 NPrTT= 221433 LenC2= 62545 LenP2D= 133569. 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 = 274 Leave Link 701 at Thu May 5 04:37:27 2016, MaxMem= 1073741824 cpu: 231.3 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu May 5 04:37:27 2016, MaxMem= 1073741824 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 May 5 04:57:59 2016, MaxMem= 1073741824 cpu: 4922.4 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 6.17583653D-01 3.02864717D-01 6.24548379D-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 -0.000403044 0.000561340 0.000645915 2 6 -0.000022669 0.000052776 0.000008141 3 6 -0.000316757 -0.000225512 -0.000031692 4 6 -0.000044952 0.000295737 -0.000070563 5 6 -0.000346827 -0.000384285 -0.000017267 6 6 -0.000005826 0.000094068 0.000021982 7 6 -0.000297595 -0.000157814 -0.000175571 8 8 -0.000128859 0.000534463 0.000350384 9 14 0.000137371 -0.000078358 0.000340244 10 1 0.000804608 -0.000027451 -0.000327699 11 6 0.000614470 0.000832840 0.001420856 12 6 -0.000379257 0.000090601 -0.000004263 13 6 0.000138034 0.000037314 0.000088150 14 6 0.000069971 -0.000019384 0.000046279 15 6 0.000122325 -0.000099342 0.000092349 16 6 -0.000091997 -0.000120481 -0.000008091 17 6 -0.000029283 -0.000202254 0.000022796 18 6 -0.000113725 -0.000266394 -0.000002960 19 1 -0.000013331 -0.000014119 -0.000004130 20 1 -0.000035343 0.000011828 -0.000029521 21 1 0.000015734 0.000039395 0.000000090 22 1 -0.000003847 0.000050681 -0.000024750 23 1 -0.000002323 0.000095549 -0.000022321 24 1 0.000109950 -0.000184202 -0.000028927 25 1 -0.000091170 -0.000066411 -0.000348167 26 6 -0.000853481 0.000515783 -0.000493825 27 6 -0.003216031 -0.000685110 -0.001252533 28 1 0.000046223 0.000057262 0.000005275 29 1 0.000063445 0.000041566 -0.000087622 30 1 0.000023634 -0.000100769 0.000104021 31 1 -0.000249603 -0.000107197 0.000352565 32 1 0.000736059 -0.000758471 -0.000390761 33 1 0.003199883 -0.002094213 -0.000589891 34 1 0.000689530 -0.000502243 -0.000748280 35 1 -0.000913972 0.000098197 -0.000521089 36 1 0.000048850 0.000099551 -0.000160032 37 1 -0.000017620 -0.000022426 0.000102059 38 6 -0.000020965 0.000001024 0.000070526 39 6 0.000250010 -0.000028033 0.000202800 40 6 -0.000030328 -0.000235976 -0.000231620 41 6 0.000048215 0.000018206 0.000165415 42 1 -0.000105349 0.000140664 -0.000062946 43 6 -0.000275227 -0.000179844 -0.000276935 44 1 0.000011156 -0.000061390 0.000095355 45 6 -0.000007368 -0.000266311 -0.000165137 46 1 -0.000019104 0.000085103 -0.000065729 47 1 0.000127921 -0.000130500 0.000078869 48 1 0.000029513 0.000019027 0.000031556 49 1 -0.000036234 -0.000009253 -0.000028364 50 1 0.000785184 0.003254767 0.001925057 ------------------------------------------------------------------- Cartesian Forces: Max 0.003254767 RMS 0.000603618 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Thu May 5 04:57:59 2016, MaxMem= 1073741824 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 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 0.236756 1.913435 -0.038964 2 6 1.651554 0.846247 0.416238 3 6 1.986298 0.617561 1.748901 4 6 2.406241 0.228551 -0.579498 5 6 3.053162 -0.206870 2.079221 6 6 3.484491 -0.578732 -0.251230 7 6 3.810256 -0.799245 1.080095 8 8 -0.315427 0.762111 -1.284826 9 14 -1.112257 -0.650609 -1.341451 10 1 -0.963967 1.623013 0.634852 11 6 0.530853 3.087961 -1.438801 12 6 0.617474 3.326795 1.174292 13 6 -0.060722 -2.065954 -0.714938 14 6 0.568069 -2.934289 -1.608507 15 6 0.225526 -2.205674 0.646750 16 6 1.459629 -3.903256 -1.163962 17 6 1.117249 -3.166425 1.098010 18 6 1.738099 -4.016020 0.189995 19 1 0.364692 -2.850091 -2.670977 20 1 -0.247244 -1.545539 1.368047 21 1 1.937027 -4.568091 -1.873277 22 1 1.333908 -3.251708 2.155719 23 1 2.435461 -4.767228 0.539952 24 1 -0.323638 3.878948 1.294936 25 1 0.926952 3.009764 2.168966 26 6 1.061380 4.426905 -0.933023 27 6 1.630840 4.211564 0.473063 28 1 4.642404 -1.442527 1.336556 29 1 1.400165 1.056981 2.544791 30 1 2.132016 0.362232 -1.618116 31 1 1.801706 4.841471 -1.618650 32 1 0.241692 5.148477 -0.866403 33 1 2.593903 3.705904 0.418477 34 1 1.239585 2.572803 -2.086275 35 1 -0.393289 3.162242 -2.006413 36 1 3.286246 -0.389965 3.120712 37 1 4.060812 -1.048903 -1.037830 38 6 -2.689188 -0.518117 -0.329299 39 6 -3.226474 -1.600242 0.370529 40 6 -3.379102 0.698065 -0.280119 41 6 -4.404360 -1.473761 1.096865 42 1 -2.714217 -2.556785 0.356409 43 6 -4.553784 0.833467 0.445202 44 1 -2.989157 1.556059 -0.819001 45 6 -5.067447 -0.255566 1.137672 46 1 -4.801700 -2.325355 1.635263 47 1 -5.070740 1.785059 0.469530 48 1 -5.983719 -0.154571 1.705849 49 1 -1.434047 -0.945590 -2.757553 50 1 1.792942 5.159668 0.975812 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.34594 NET REACTION COORDINATE UP TO THIS POINT = 12.60789 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. Point Number 36 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 7 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Thu May 5 04:57:59 2016, MaxMem= 1073741824 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 0.238532 1.920372 -0.037057 2 6 0 1.651340 0.850406 0.415678 3 6 0 1.978387 0.611192 1.748533 4 6 0 2.408216 0.237251 -0.580760 5 6 0 3.041548 -0.218113 2.078154 6 6 0 3.482968 -0.575017 -0.252821 7 6 0 3.802070 -0.805108 1.078358 8 8 0 -0.320103 0.769459 -1.279101 9 14 0 -1.109126 -0.648622 -1.336976 10 1 0 -0.952999 1.628107 0.642769 11 6 0 0.526608 3.094809 -1.438865 12 6 0 0.625617 3.334577 1.173014 13 6 0 -0.055837 -2.063767 -0.712134 14 6 0 0.569844 -2.933106 -1.607090 15 6 0 0.229147 -2.207645 0.649405 16 6 0 1.457024 -3.906777 -1.164132 17 6 0 1.116554 -3.173210 1.099092 18 6 0 1.734167 -4.023687 0.189763 19 1 0 0.367165 -2.845885 -2.669449 20 1 0 -0.241619 -1.547400 1.371883 21 1 0 1.931695 -4.572155 -1.874735 22 1 0 1.331895 -3.262044 2.156777 23 1 0 2.427430 -4.779175 0.538491 24 1 0 -0.311778 3.888837 1.303475 25 1 0 0.946325 3.012427 2.162621 26 6 0 1.064278 4.432219 -0.938216 27 6 0 1.639886 4.213142 0.464461 28 1 0 4.631075 -1.452610 1.334288 29 1 0 1.387906 1.045512 2.544187 30 1 0 2.138921 0.378333 -1.619694 31 1 0 1.806404 4.840041 -1.623961 32 1 0 0.252102 5.158916 -0.873897 33 1 0 2.602522 3.685859 0.390379 34 1 0 1.224812 2.577218 -2.100225 35 1 0 -0.407297 3.173617 -1.995492 36 1 0 3.268222 -0.410686 3.119311 37 1 0 4.061976 -1.041132 -1.039682 38 6 0 -2.687152 -0.520635 -0.326791 39 6 0 -3.220428 -1.601611 0.377620 40 6 0 -3.382455 0.692580 -0.284935 41 6 0 -4.400432 -1.477081 1.100796 42 1 0 -2.703200 -2.555398 0.369803 43 6 0 -4.559952 0.825729 0.436325 44 1 0 -2.995153 1.549538 -0.827079 45 6 0 -5.069954 -0.262229 1.133086 46 1 0 -4.794355 -2.327618 1.643248 47 1 0 -5.082369 1.774288 0.453766 48 1 0 -5.988653 -0.163283 1.697728 49 1 0 -1.428698 -0.943452 -2.753647 50 1 0 1.830574 5.165241 0.972019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.829159 0.000000 3 C 2.815916 1.393085 0.000000 4 C 2.799293 1.393453 2.397956 0.000000 5 C 4.111464 2.416244 1.388059 2.770973 0.000000 6 C 4.098767 2.415281 2.770609 1.386511 2.399099 7 C 4.622899 2.793834 2.404342 2.404582 1.386560 8 O 1.783072 2.601042 3.804560 2.866121 4.852542 9 Si 3.178946 3.597090 4.543153 3.705176 5.392267 10 H 1.402615 2.727448 3.293912 3.837874 4.628744 11 C 1.851312 3.121169 4.293660 3.527383 5.446999 12 C 1.901074 2.792270 3.094840 3.980806 4.390627 13 C 4.051635 3.560733 4.165136 3.373944 4.559160 14 C 5.111851 4.424499 5.079986 3.805802 5.202071 15 C 4.184716 3.380672 3.494820 3.498452 3.729499 16 C 6.058934 5.016408 5.400693 4.291626 5.160366 17 C 5.292101 4.116132 3.935255 4.015164 3.660160 18 C 6.133532 4.880030 4.896072 4.382196 4.444960 19 H 5.446397 4.982939 5.836607 4.246673 6.049565 20 H 3.773738 3.201109 3.119265 3.744251 3.611788 21 H 6.956778 5.893111 6.324345 5.003181 5.984546 22 H 5.732869 4.477244 3.947984 4.571394 3.492079 23 H 7.071525 5.684152 5.542735 5.139807 4.852937 24 H 2.444324 3.724792 4.023169 4.927758 5.358354 25 H 2.555805 2.867610 2.646233 4.167118 3.851426 26 C 2.793442 3.873894 4.759671 4.419469 5.885038 27 C 2.733516 3.363109 3.838941 4.182169 4.919825 28 H 5.705439 3.876409 3.386389 3.385874 2.145673 29 H 2.957915 2.153605 1.081835 3.385206 2.132714 30 H 2.914465 2.145537 3.380082 1.082501 3.852865 31 H 3.674365 4.483454 5.411697 4.757744 6.388753 32 H 3.344944 4.710003 5.526209 5.381222 6.738550 33 H 2.981291 2.990849 3.418728 3.588003 4.275783 34 H 2.379256 3.081165 4.387035 3.030622 5.345396 35 H 2.413128 3.930526 5.125937 4.307067 6.323998 36 H 4.957370 3.393271 2.141715 3.853564 1.082808 37 H 4.939078 3.392220 3.853007 2.140045 3.382238 38 C 3.821268 4.610155 5.230225 5.157681 6.220393 39 C 4.953860 5.454170 5.814085 5.998462 6.634624 40 C 3.831509 5.084768 5.734130 5.816074 6.905170 41 C 5.861517 6.520010 6.743128 7.219713 7.610736 42 H 5.371391 5.528438 5.817684 5.901613 6.433001 43 C 4.944469 6.211375 6.672165 7.066550 7.846529 44 H 3.349383 4.860363 5.678941 5.565894 6.928689 45 C 5.857730 6.850433 7.128867 7.688288 8.166491 46 H 6.796969 7.290662 7.383612 7.962525 8.126533 47 H 5.345487 6.796900 7.272103 7.716320 8.520935 48 H 6.791828 7.812855 8.004756 8.709727 9.038377 49 H 4.284975 4.769611 5.856175 4.564801 6.622351 50 H 3.752600 4.354244 4.622141 5.199027 5.627654 6 7 8 9 10 6 C 0.000000 7 C 1.388094 0.000000 8 O 4.162236 5.002918 0.000000 9 Si 4.718912 5.475232 1.623842 0.000000 10 H 5.033253 5.359193 2.198049 3.021135 0.000000 11 C 4.859463 5.681057 2.479857 4.086475 2.945106 12 C 5.048008 5.218794 3.672476 5.017495 2.384372 13 C 3.866585 4.435485 2.901458 1.871492 4.033682 14 C 3.985087 4.710339 3.822116 2.847941 5.309009 15 C 3.750577 3.862238 3.589424 2.857838 4.013790 16 C 4.004442 4.488691 5.003857 4.150973 6.301431 17 C 3.765394 3.580549 4.823321 4.154711 5.248230 18 C 3.891980 3.927477 5.417734 4.669723 6.274460 19 H 4.550291 5.478083 3.933969 2.963593 5.721033 20 H 4.178245 4.121719 3.521607 2.983000 3.334893 21 H 4.584120 5.139037 5.827368 4.992984 7.287148 22 H 4.201594 3.647093 5.548637 4.999487 5.605937 23 H 4.406277 4.239611 6.452900 5.752050 7.245097 24 H 6.062025 6.245602 4.049727 5.310016 2.441024 25 H 5.013848 4.889221 4.298860 5.465833 2.798879 26 C 5.602878 6.244331 3.930461 5.540545 3.798943 27 C 5.180533 5.498613 4.329032 5.868474 3.665686 28 H 2.146447 1.082593 6.023417 6.382159 6.414897 29 H 3.852097 3.376631 4.196550 4.916166 3.071587 30 H 2.140953 3.383206 2.513122 3.418242 4.029968 31 H 5.832131 6.569089 4.605496 6.221583 4.803009 32 H 6.610766 7.209935 4.445103 5.982882 4.027302 33 H 4.398176 4.699044 4.453570 5.962198 4.115796 34 H 4.295202 5.309028 2.515750 4.054116 3.628731 35 H 5.676559 6.557254 2.510138 3.941538 3.105932 36 H 3.382956 2.146171 5.797831 6.251102 5.301759 37 H 1.082434 2.146940 4.747439 5.194491 5.924985 38 C 6.170803 6.645703 2.859049 1.878037 2.926503 39 C 6.810791 7.102178 4.096168 2.881948 3.955075 40 C 6.981537 7.464519 3.220603 2.841415 2.763711 41 C 8.049471 8.230011 5.230674 4.178729 4.662271 42 H 6.525200 6.773780 4.410523 3.014956 4.543063 43 C 8.193019 8.543725 4.574076 4.150482 3.700883 44 H 6.841751 7.441592 2.822896 2.940918 2.517343 45 C 8.670123 8.888786 5.426243 4.683873 4.556654 46 H 8.670684 8.748466 6.176646 5.028089 5.603992 47 H 8.909741 9.272359 5.166400 4.986372 4.136276 48 H 9.679140 9.831267 6.470238 5.766694 5.447919 49 H 5.523978 6.485703 2.517407 1.481894 4.286589 50 H 6.097639 6.288336 5.386636 6.911895 4.513093 11 12 13 14 15 11 C 0.000000 12 C 2.624729 0.000000 13 C 5.241973 5.758496 0.000000 14 C 6.030417 6.856817 1.395770 0.000000 15 C 5.706608 5.581002 1.398466 2.394607 0.000000 16 C 7.068476 7.654456 2.426878 1.389725 2.771939 17 C 6.788028 6.526697 2.426088 2.771275 1.386371 18 C 7.401595 7.505979 2.803359 2.402852 2.402991 19 H 6.068904 7.282130 2.149819 1.085031 3.382483 20 H 5.480929 4.962393 2.155058 3.384219 1.086056 21 H 7.806829 8.573857 3.404987 2.147732 3.854978 22 H 7.347564 6.706864 3.404749 3.854299 2.144756 23 H 8.338026 8.335594 3.886402 3.385575 3.384895 24 H 2.975534 1.096783 6.289807 7.469106 6.155282 25 H 3.626797 1.089017 5.919146 7.049952 5.482091 26 C 1.525911 2.419614 6.595726 7.412144 6.877920 27 C 2.472389 1.517453 6.607529 7.516993 6.576542 28 H 6.724288 6.243946 5.150582 5.228496 4.518419 29 H 4.561376 2.775071 4.728175 5.807903 3.939030 30 H 3.164094 4.339204 3.406535 3.664395 3.934887 31 H 2.172090 3.388768 7.208463 7.870907 7.571382 32 H 2.157564 2.767231 7.231054 8.131381 7.522447 33 H 2.829292 2.155010 6.429666 7.206411 6.358726 34 H 1.092147 3.412729 5.010549 5.570981 5.607739 35 H 1.090056 3.336502 5.403769 6.196590 6.029803 36 H 6.370393 4.979802 5.334980 5.998559 4.308767 37 H 5.455655 5.987605 4.255520 4.012045 4.347912 38 C 4.963506 5.299671 3.074665 4.250554 3.507672 39 C 6.276644 6.307985 3.378726 4.480861 3.512936 40 C 4.731071 5.017012 4.341237 5.523981 4.725248 41 C 7.185247 6.958336 4.744094 5.844339 4.708554 42 H 6.754834 6.813074 2.901865 3.842341 2.966104 43 C 5.876917 5.807508 5.473134 6.679760 5.672939 44 H 3.894219 4.505187 4.659267 5.780287 5.166483 45 C 7.014709 6.736330 5.638417 6.815385 5.665604 46 H 8.198462 7.852240 5.298207 6.301266 5.122275 47 H 6.065183 5.960950 6.430864 7.638992 6.641255 48 H 7.931078 7.500594 6.679639 7.849052 6.628683 49 H 4.675406 6.159579 2.703263 3.044255 3.990915 50 H 3.435022 2.200830 7.658555 8.592117 7.551695 16 17 18 19 20 16 C 0.000000 17 C 2.403378 0.000000 18 C 1.386905 1.389834 0.000000 19 H 2.139921 3.856245 3.380977 0.000000 20 H 3.857903 2.135955 3.381292 4.288245 0.000000 21 H 1.083050 3.386023 2.145224 2.461571 4.940947 22 H 3.385228 1.083033 2.147340 4.939266 2.456014 23 H 2.145155 2.147509 1.083045 4.274714 4.273492 24 H 8.365963 7.207941 8.248290 7.848666 5.437120 25 H 7.694380 6.278708 7.349814 7.616045 4.777918 26 C 8.351296 7.873748 8.557070 7.513583 6.542001 27 C 8.283649 7.432014 8.241948 7.827584 6.127587 28 H 4.726482 3.920158 4.038868 6.012657 4.873760 29 H 6.187211 4.467611 5.600000 6.585354 3.279153 30 H 4.362876 4.588082 4.776583 3.825792 4.280765 31 H 8.765862 8.491355 9.047679 7.889101 7.346352 32 H 9.150020 8.606061 9.362056 8.204516 7.089567 33 H 7.834333 7.053878 7.760888 7.551360 6.036513 34 H 6.555332 6.581396 7.005386 5.519929 5.587345 35 H 7.368774 7.223627 7.820639 6.106424 5.801264 36 H 5.818158 4.042586 4.897893 6.917807 4.082231 37 H 3.874684 4.218486 3.978174 4.423222 4.959121 38 C 5.416761 4.851544 5.664474 4.497076 3.149662 39 C 5.437771 4.669032 5.518130 4.868642 3.140829 40 C 6.734065 6.091055 6.974836 5.680343 4.198501 41 C 6.733730 5.771827 6.704364 6.230438 4.168232 42 H 4.635369 3.937521 4.677447 4.329963 2.842465 43 C 7.820618 6.975205 7.949438 6.884988 5.015477 44 H 7.050309 6.551383 7.379789 5.832603 4.691312 45 C 7.820574 6.837239 7.831634 7.120170 5.002150 46 H 7.032416 5.995830 6.900064 6.746055 4.627071 47 H 8.812250 7.957438 8.952730 7.797300 5.942172 48 H 8.811475 7.739637 8.764623 8.164864 5.920334 49 H 4.431168 5.127742 5.306150 2.617531 4.335195 50 H 9.327604 8.369931 9.222669 8.920762 7.036578 21 22 23 24 25 21 H 0.000000 22 H 4.281266 0.000000 23 H 2.472300 2.474012 0.000000 24 H 9.312495 7.386805 9.122658 0.000000 25 H 8.648530 6.286309 8.095711 1.757570 0.000000 26 C 9.094407 8.297728 9.428077 2.685884 3.412465 27 C 9.096067 7.670541 9.027042 2.148979 2.192372 28 H 5.226475 3.851640 4.068830 7.277623 5.848083 29 H 7.168038 4.325305 6.247433 3.537342 2.051667 30 H 4.961383 5.307106 5.598294 5.184061 4.760950 31 H 9.416370 8.953375 9.878826 3.736491 4.291634 32 H 9.925545 9.014627 10.270957 2.583023 3.782830 33 H 8.589269 7.280660 8.468140 3.060734 2.517408 34 H 7.187772 7.227068 7.907315 3.958109 4.294045 35 H 8.092123 7.853907 8.814967 3.376958 4.375863 36 H 6.636612 3.578558 5.143079 5.882139 4.245488 37 H 4.207557 4.754276 4.374396 6.994619 6.032692 38 C 6.335984 5.462249 6.711395 5.267220 5.646401 39 C 6.359371 5.161984 6.482368 6.281916 6.468184 40 C 7.647554 6.620129 8.023272 4.708307 5.487308 41 C 7.650431 6.095962 7.605242 6.749166 7.061937 42 H 5.530597 4.469297 5.594372 6.936772 6.894483 43 C 8.753263 7.374530 8.958175 5.308630 6.170966 44 H 7.927581 7.125873 8.445223 4.148744 5.158837 45 C 8.754743 7.143563 8.773090 6.316693 6.926682 46 H 7.915422 6.218344 7.706154 7.671587 7.857559 47 H 9.741475 8.331126 9.967554 5.286951 6.387356 48 H 9.743333 7.962629 9.668544 6.985844 7.641673 49 H 5.023168 6.091716 6.357725 6.407711 6.742359 50 H 10.145497 8.524756 9.971740 2.515700 2.614200 26 27 28 29 30 26 C 0.000000 27 C 1.531934 0.000000 28 H 7.246898 6.465645 0.000000 29 H 4.868434 3.797714 4.268796 0.000000 30 H 4.248913 4.393006 4.276587 4.283347 0.000000 31 H 1.089640 2.186833 7.505163 5.652172 4.474084 32 H 1.091721 2.147472 8.231875 5.467489 5.193292 33 H 2.165275 1.100084 5.604449 3.617404 3.898083 34 H 2.194782 3.070204 6.295874 4.893188 2.429321 35 H 2.206228 3.364957 7.607536 5.325436 3.799745 36 H 6.691385 5.574899 2.475738 2.446808 4.935184 37 H 6.241319 5.977990 2.475666 4.934456 2.459560 38 C 6.243223 6.462042 7.562024 5.225077 5.076487 39 C 7.516465 7.579021 7.910975 5.739166 6.052443 40 C 5.846804 6.178986 8.452242 5.557413 5.689106 41 C 8.303039 8.322800 9.034558 6.477014 7.321664 42 H 8.045595 8.042667 7.479168 5.867849 6.000918 43 C 6.821150 7.064938 9.511684 6.314143 7.021558 44 H 4.980078 5.499677 8.476069 5.552538 5.325287 45 C 7.997308 8.093081 9.775860 6.738349 7.743126 46 H 9.310367 9.250435 9.470999 7.100004 8.126456 47 H 6.839845 7.151002 10.273226 6.838525 7.641659 48 H 8.821036 8.880802 10.703881 7.522719 8.795231 49 H 6.197464 6.809030 7.327435 6.321099 3.969997 50 H 2.184841 1.095659 7.195137 4.431685 5.452206 31 32 33 34 35 31 H 0.000000 32 H 1.755031 0.000000 33 H 2.454284 3.048404 0.000000 34 H 2.384417 3.019141 3.054551 0.000000 35 H 2.795617 2.373646 3.874762 1.740816 0.000000 36 H 7.225350 7.487534 4.967082 6.351902 7.246922 37 H 6.325914 7.278957 5.149711 4.718761 6.217080 38 C 7.114179 6.418398 6.796291 5.295774 4.650785 39 C 8.412506 7.702564 7.865383 6.585020 6.028945 40 C 6.776333 5.788354 6.725750 5.298495 4.234751 41 C 9.265805 8.341579 8.729376 7.637228 6.867396 42 H 8.888428 8.354115 8.191727 6.919109 6.609645 43 C 7.803202 6.606743 7.712554 6.554791 5.354517 44 H 5.875149 4.855354 6.113921 4.526050 3.271058 45 C 8.995486 7.857549 8.660595 7.625014 6.582812 46 H 10.277160 9.372883 9.614852 8.619825 7.921509 47 H 7.821188 6.455615 7.919322 6.851868 5.460154 48 H 9.840212 8.595701 9.504385 8.600515 7.478390 49 H 6.722416 6.602836 6.896822 4.456814 4.309097 50 H 2.616381 2.428789 1.767139 4.062449 4.216723 36 37 38 39 40 36 H 0.000000 37 H 4.280739 0.000000 38 C 6.881438 6.806604 0.000000 39 C 7.144072 7.440181 1.396098 0.000000 40 C 7.552324 7.680817 1.398960 2.393438 0.000000 41 C 8.001241 8.739797 2.426545 1.389568 2.768385 42 H 6.915017 7.074408 2.150758 1.085033 3.382223 43 C 8.367045 8.944350 2.429490 2.773040 1.387243 44 H 7.658090 7.520627 2.151922 3.381093 1.085495 45 C 8.572766 9.419116 2.806378 2.405289 2.402103 46 H 8.417752 9.342792 3.403902 2.146193 3.851356 47 H 9.033915 9.683801 3.407785 3.856075 2.146037 48 H 9.368663 10.453667 3.889252 3.387409 3.384630 49 H 7.539001 5.752801 2.766245 3.667193 3.548001 50 H 6.145621 6.895300 7.377394 8.465000 6.982858 41 42 43 44 45 41 C 0.000000 42 H 2.139560 0.000000 43 C 2.402062 3.857975 0.000000 44 H 3.853821 4.285821 2.137448 0.000000 45 C 1.387504 3.382713 1.388968 3.380761 0.000000 46 H 1.082978 2.458959 3.384554 4.936799 2.145239 47 H 3.384536 4.941020 1.083046 2.459176 2.146866 48 H 2.145888 4.275488 2.147200 4.274277 1.082875 49 H 4.896192 3.738806 4.807356 3.518586 5.369311 50 H 9.108373 8.973630 7.743200 6.292670 8.780698 46 47 48 49 50 46 H 0.000000 47 H 4.280590 0.000000 48 H 2.472581 2.474464 0.000000 49 H 5.707561 5.569822 6.420015 0.000000 50 H 10.024129 7.717249 9.490002 7.862543 0.000000 Symmetry turned off by external request. Stoichiometry C22H25OPSi Framework group C1[X(C22H25OPSi)] Deg. of freedom 144 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2224677 0.2004368 0.1280070 Leave Link 202 at Thu May 5 04:58:00 2016, MaxMem= 1073741824 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. 937 basis functions, 1511 primitive gaussians, 1062 cartesian basis functions 97 alpha electrons 97 beta electrons nuclear repulsion energy 2550.6471438221 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= 50 NActive= 50 NUniq= 50 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= -0.0043996581 Hartrees. Nuclear repulsion after empirical dispersion term = 2550.6427441640 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= 50. 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 : 1,4-Dioxane, Eps= 2.079130 Eps(inf)= 1.922800 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 50 GePol: Total number of spheres = 50 GePol: Number of exposed spheres = 49 ( 98.00%) GePol: Number of points = 3763 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.48D-10 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 236 GePol: Fraction of low-weight points (<1% of avg) = 6.27% GePol: Cavity surface area = 409.370 Ang**2 GePol: Cavity volume = 526.255 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0092147367 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2550.6335294273 Hartrees. Leave Link 301 at Thu May 5 04:58:00 2016, MaxMem= 1073741824 cpu: 0.5 (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= 72010 NPrTT= 221433 LenC2= 62547 LenP2D= 133530. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 937 RedAO= T EigKep= 5.74D-06 NBF= 937 NBsUse= 937 1.00D-06 EigRej= -1.00D+00 NBFU= 937 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= 1027 1034 1034 1034 1035 MxSgAt= 50 MxSgA2= 50. Leave Link 302 at Thu May 5 04:58:05 2016, MaxMem= 1073741824 cpu: 19.0 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 5 04:58:05 2016, MaxMem= 1073741824 cpu: 1.3 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "red1_m1IRC2r_H25C22OSiP_m062xdef2tzvp_373diosmd.chk" B after Tr= 0.000156 -0.000220 -0.000239 Rot= 1.000000 0.000032 -0.000008 0.000054 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= -1558.87218958099 Leave Link 401 at Thu May 5 04:58:30 2016, MaxMem= 1073741824 cpu: 99.3 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 3402318 IEndB= 3402318 NGot= 1073741824 MDV= 1071472637 LenX= 1071472637 LenY= 1070343731 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= 42480507. Iteration 1 A*A^-1 deviation from unit magnitude is 9.10D-15 for 2390. Iteration 1 A*A^-1 deviation from orthogonality is 8.92D-15 for 2650 347. Iteration 1 A^-1*A deviation from unit magnitude is 9.88D-15 for 2023. Iteration 1 A^-1*A deviation from orthogonality is 1.26D-13 for 1233 1221. E= -1559.45344261688 DIIS: error= 3.87D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1559.45344261688 IErMin= 1 ErrMin= 3.87D-04 ErrMax= 3.87D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.65D-04 BMatP= 3.65D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.87D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.695 Goal= None Shift= 0.000 RMSDP=4.31D-05 MaxDP=2.05D-03 OVMax= 3.74D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 4.30D-05 CP: 1.00D+00 E= -1559.45392514715 Delta-E= -0.000482530272 Rises=F Damp=F DIIS: error= 1.12D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1559.45392514715 IErMin= 2 ErrMin= 1.12D-04 ErrMax= 1.12D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.64D-05 BMatP= 3.65D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.12D-03 Coeff-Com: -0.518D-01 0.105D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.518D-01 0.105D+01 Gap= 0.290 Goal= None Shift= 0.000 RMSDP=8.47D-06 MaxDP=7.15D-04 DE=-4.83D-04 OVMax= 1.26D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 7.70D-06 CP: 1.00D+00 1.08D+00 E= -1559.45394972764 Delta-E= -0.000024580492 Rises=F Damp=F DIIS: error= 7.60D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1559.45394972764 IErMin= 3 ErrMin= 7.60D-05 ErrMax= 7.60D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.75D-06 BMatP= 1.64D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.587D-01 0.450D+00 0.608D+00 Coeff: -0.587D-01 0.450D+00 0.608D+00 Gap= 0.290 Goal= None Shift= 0.000 RMSDP=3.14D-06 MaxDP=3.73D-04 DE=-2.46D-05 OVMax= 5.82D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 2.75D-06 CP: 1.00D+00 1.10D+00 8.29D-01 E= -1559.45395844144 Delta-E= -0.000008713791 Rises=F Damp=F DIIS: error= 1.39D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1559.45395844144 IErMin= 4 ErrMin= 1.39D-05 ErrMax= 1.39D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.79D-07 BMatP= 8.75D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.575D-02-0.324D-01 0.120D+00 0.918D+00 Coeff: -0.575D-02-0.324D-01 0.120D+00 0.918D+00 Gap= 0.290 Goal= None Shift= 0.000 RMSDP=1.26D-06 MaxDP=8.97D-05 DE=-8.71D-06 OVMax= 1.61D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 9.60D-07 CP: 1.00D+00 1.10D+00 9.31D-01 9.73D-01 E= -1559.45395891050 Delta-E= -0.000000469060 Rises=F Damp=F DIIS: error= 7.82D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1559.45395891050 IErMin= 5 ErrMin= 7.82D-06 ErrMax= 7.82D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-07 BMatP= 3.79D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.162D-02-0.546D-01 0.155D-01 0.491D+00 0.546D+00 Coeff: 0.162D-02-0.546D-01 0.155D-01 0.491D+00 0.546D+00 Gap= 0.290 Goal= None Shift= 0.000 RMSDP=5.24D-07 MaxDP=3.67D-05 DE=-4.69D-07 OVMax= 8.31D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 3.23D-07 CP: 1.00D+00 1.10D+00 9.29D-01 1.09D+00 7.22D-01 E= -1559.45395904509 Delta-E= -0.000000134599 Rises=F Damp=F DIIS: error= 2.00D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1559.45395904509 IErMin= 6 ErrMin= 2.00D-06 ErrMax= 2.00D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.63D-09 BMatP= 1.43D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.135D-02-0.172D-01-0.927D-02 0.695D-01 0.201D+00 0.754D+00 Coeff: 0.135D-02-0.172D-01-0.927D-02 0.695D-01 0.201D+00 0.754D+00 Gap= 0.290 Goal= None Shift= 0.000 RMSDP=1.41D-07 MaxDP=1.11D-05 DE=-1.35D-07 OVMax= 1.84D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 9.83D-08 CP: 1.00D+00 1.10D+00 9.38D-01 1.09D+00 7.89D-01 CP: 8.93D-01 E= -1559.45395905235 Delta-E= -0.000000007259 Rises=F Damp=F DIIS: error= 6.06D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1559.45395905235 IErMin= 7 ErrMin= 6.06D-07 ErrMax= 6.06D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.69D-10 BMatP= 6.63D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.373D-03-0.179D-02-0.495D-02-0.156D-01 0.289D-01 0.289D+00 Coeff-Com: 0.704D+00 Coeff: 0.373D-03-0.179D-02-0.495D-02-0.156D-01 0.289D-01 0.289D+00 Coeff: 0.704D+00 Gap= 0.290 Goal= None Shift= 0.000 RMSDP=4.60D-08 MaxDP=2.69D-06 DE=-7.26D-09 OVMax= 6.83D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 3.74D-08 CP: 1.00D+00 1.10D+00 9.39D-01 1.10D+00 8.00D-01 CP: 9.56D-01 8.85D-01 E= -1559.45395905301 Delta-E= -0.000000000659 Rises=F Damp=F DIIS: error= 3.74D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1559.45395905301 IErMin= 8 ErrMin= 3.74D-07 ErrMax= 3.74D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-10 BMatP= 6.69D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.103D-04 0.159D-02-0.108D-02-0.166D-01-0.144D-01 0.272D-01 Coeff-Com: 0.319D+00 0.684D+00 Coeff: -0.103D-04 0.159D-02-0.108D-02-0.166D-01-0.144D-01 0.272D-01 Coeff: 0.319D+00 0.684D+00 Gap= 0.290 Goal= None Shift= 0.000 RMSDP=1.90D-08 MaxDP=1.00D-06 DE=-6.59D-10 OVMax= 2.80D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.50D-08 CP: 1.00D+00 1.10D+00 9.38D-01 1.10D+00 8.03D-01 CP: 9.70D-01 9.62D-01 8.30D-01 E= -1559.45395905306 Delta-E= -0.000000000045 Rises=F Damp=F DIIS: error= 1.17D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1559.45395905306 IErMin= 9 ErrMin= 1.17D-07 ErrMax= 1.17D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-11 BMatP= 1.08D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.385D-04 0.972D-03-0.133D-03-0.697D-02-0.979D-02-0.118D-01 Coeff-Com: 0.969D-01 0.338D+00 0.593D+00 Coeff: -0.385D-04 0.972D-03-0.133D-03-0.697D-02-0.979D-02-0.118D-01 Coeff: 0.969D-01 0.338D+00 0.593D+00 Gap= 0.290 Goal= None Shift= 0.000 RMSDP=6.78D-09 MaxDP=2.80D-07 DE=-4.46D-11 OVMax= 1.04D-06 Error on total polarization charges = 0.01182 SCF Done: E(RM062X) = -1559.45395905 A.U. after 9 cycles NFock= 9 Conv=0.68D-08 -V/T= 2.0037 KE= 1.553645491600D+03 PE=-8.759802386652D+03 EE= 3.096069406572D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.78 (included in total energy above) Leave Link 502 at Thu May 5 06:19:23 2016, MaxMem= 1073741824 cpu: 19387.6 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Thu May 5 06:19:23 2016, MaxMem= 1073741824 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: 1 937 NBasis= 937 NAE= 97 NBE= 97 NFC= 0 NFV= 0 NROrb= 937 NOA= 97 NOB= 97 NVA= 840 NVB= 840 **** Warning!!: The largest alpha MO coefficient is 0.39914686D+02 Leave Link 801 at Thu May 5 06:19:23 2016, MaxMem= 1073741824 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Thu May 5 06:19:23 2016, MaxMem= 1073741824 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 Thu May 5 06:19:23 2016, MaxMem= 1073741824 cpu: 1.3 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Thu May 5 06:19:23 2016, MaxMem= 1073741824 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Thu May 5 06:19:24 2016, MaxMem= 1073741824 cpu: 0.1 (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= 72010 NPrTT= 221433 LenC2= 62547 LenP2D= 133530. 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 = 272 Leave Link 701 at Thu May 5 06:20:22 2016, MaxMem= 1073741824 cpu: 231.9 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu May 5 06:20:22 2016, MaxMem= 1073741824 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 May 5 06:40:49 2016, MaxMem= 1073741824 cpu: 4905.1 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 6.13764102D-01 2.91262297D-01 6.17968196D-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 0.001022678 0.000848219 -0.000429887 2 6 -0.000087807 0.000080098 0.000205085 3 6 -0.000320274 -0.000150811 -0.000145831 4 6 0.000105306 0.000312421 -0.000045473 5 6 -0.000376699 -0.000405057 -0.000023273 6 6 -0.000036911 0.000174170 -0.000010233 7 6 -0.000317690 -0.000196122 -0.000101910 8 8 -0.000098935 -0.000182304 0.000044065 9 14 0.000406853 0.000478946 0.000336934 10 1 -0.001056113 -0.000232158 0.000536427 11 6 -0.000623201 -0.000026922 -0.000875506 12 6 0.001270212 0.000053190 0.000265014 13 6 0.000164667 0.000077662 0.000116872 14 6 0.000063134 0.000066229 0.000036316 15 6 0.000130042 -0.000072184 0.000060711 16 6 -0.000132518 -0.000077208 -0.000033982 17 6 -0.000057964 -0.000207983 0.000010422 18 6 -0.000167098 -0.000263216 -0.000044886 19 1 -0.000010863 -0.000036181 -0.000001331 20 1 -0.000031483 0.000006251 -0.000025245 21 1 0.000030828 0.000024118 0.000008883 22 1 0.000000317 0.000070506 -0.000018332 23 1 0.000037329 0.000094930 0.000002371 24 1 -0.000268999 0.000126405 -0.000030164 25 1 -0.000408492 0.000083811 -0.000219486 26 6 0.000221275 0.000038916 0.000073598 27 6 0.003578404 0.000653237 0.000544278 28 1 0.000065699 0.000061737 0.000005109 29 1 0.000114228 0.000087020 -0.000069005 30 1 -0.000007934 -0.000103442 0.000071045 31 1 0.000222254 0.000108140 -0.000362803 32 1 -0.000493581 0.000057849 0.000024536 33 1 -0.002475642 0.001374112 0.000633748 34 1 -0.000361405 0.000382458 0.000557861 35 1 0.000668373 -0.000115269 0.000323945 36 1 0.000088279 0.000148497 -0.000125852 37 1 0.000006639 -0.000081628 0.000029870 38 6 0.000016244 -0.000034262 0.000115629 39 6 0.000212572 -0.000026845 0.000249831 40 6 -0.000174194 -0.000208859 -0.000168359 41 6 0.000089012 -0.000012833 0.000164616 42 1 -0.000105398 0.000047543 -0.000086718 43 6 -0.000224411 -0.000250849 -0.000295495 44 1 0.000065510 0.000031021 0.000069450 45 6 -0.000058442 -0.000290527 -0.000153055 46 1 -0.000053726 0.000052420 -0.000057726 47 1 0.000122003 0.000003370 0.000097231 48 1 0.000051782 0.000046988 0.000045926 49 1 -0.000023916 0.000013073 -0.000017846 50 1 -0.000779943 -0.002628676 -0.001287376 ------------------------------------------------------------------- Cartesian Forces: Max 0.003578404 RMS 0.000527306 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Thu May 5 06:40:49 2016, MaxMem= 1073741824 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 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 0.238532 1.920372 -0.037057 2 6 1.651340 0.850406 0.415678 3 6 1.978387 0.611192 1.748533 4 6 2.408216 0.237251 -0.580760 5 6 3.041548 -0.218113 2.078154 6 6 3.482968 -0.575017 -0.252821 7 6 3.802070 -0.805108 1.078358 8 8 -0.320103 0.769459 -1.279101 9 14 -1.109126 -0.648622 -1.336976 10 1 -0.952999 1.628107 0.642769 11 6 0.526608 3.094809 -1.438865 12 6 0.625617 3.334577 1.173014 13 6 -0.055837 -2.063767 -0.712134 14 6 0.569844 -2.933106 -1.607090 15 6 0.229147 -2.207645 0.649405 16 6 1.457024 -3.906777 -1.164132 17 6 1.116554 -3.173210 1.099092 18 6 1.734167 -4.023687 0.189763 19 1 0.367165 -2.845885 -2.669449 20 1 -0.241619 -1.547400 1.371883 21 1 1.931695 -4.572155 -1.874735 22 1 1.331895 -3.262044 2.156777 23 1 2.427430 -4.779175 0.538491 24 1 -0.311778 3.888837 1.303475 25 1 0.946325 3.012427 2.162621 26 6 1.064278 4.432219 -0.938216 27 6 1.639886 4.213142 0.464461 28 1 4.631075 -1.452610 1.334288 29 1 1.387906 1.045512 2.544187 30 1 2.138921 0.378333 -1.619694 31 1 1.806404 4.840041 -1.623961 32 1 0.252102 5.158916 -0.873897 33 1 2.602522 3.685859 0.390379 34 1 1.224812 2.577218 -2.100225 35 1 -0.407297 3.173617 -1.995492 36 1 3.268222 -0.410686 3.119311 37 1 4.061976 -1.041132 -1.039682 38 6 -2.687152 -0.520635 -0.326791 39 6 -3.220428 -1.601611 0.377620 40 6 -3.382455 0.692580 -0.284935 41 6 -4.400432 -1.477081 1.100796 42 1 -2.703200 -2.555398 0.369803 43 6 -4.559952 0.825729 0.436325 44 1 -2.995153 1.549538 -0.827079 45 6 -5.069954 -0.262229 1.133086 46 1 -4.794355 -2.327618 1.643248 47 1 -5.082369 1.774288 0.453766 48 1 -5.988653 -0.163283 1.697728 49 1 -1.428698 -0.943452 -2.753647 50 1 1.830574 5.165241 0.972019 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.34202 NET REACTION COORDINATE UP TO THIS POINT = 12.94991 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. Point Number 37 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 7 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Thu May 5 06:40:50 2016, MaxMem= 1073741824 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 0.239364 1.928470 -0.036524 2 6 0 1.648124 0.853871 0.415358 3 6 0 1.969516 0.607692 1.747951 4 6 0 2.407807 0.245132 -0.581646 5 6 0 3.028706 -0.226860 2.077286 6 6 0 3.479220 -0.571488 -0.253920 7 6 0 3.791505 -0.810505 1.077416 8 8 0 -0.321618 0.774461 -1.274805 9 14 0 -1.105400 -0.645515 -1.331831 10 1 0 -0.959020 1.646078 0.644441 11 6 0 0.523041 3.100804 -1.440222 12 6 0 0.640034 3.340879 1.169771 13 6 0 -0.050678 -2.060749 -0.709038 14 6 0 0.571698 -2.930699 -1.605821 15 6 0 0.232897 -2.209516 0.652224 16 6 0 1.454115 -3.909647 -1.164851 17 6 0 1.115596 -3.180406 1.099979 18 6 0 1.729821 -4.031470 0.188949 19 1 0 0.369524 -2.840513 -2.668029 20 1 0 -0.235906 -1.549409 1.376069 21 1 0 1.926583 -4.575111 -1.876834 22 1 0 1.330094 -3.272316 2.157569 23 1 0 2.420197 -4.790190 0.536261 24 1 0 -0.292880 3.904088 1.299578 25 1 0 0.955620 3.018767 2.158805 26 6 0 1.068473 4.435905 -0.942237 27 6 0 1.657145 4.213002 0.456315 28 1 0 4.618206 -1.460990 1.333256 29 1 0 1.378534 1.042128 2.542777 30 1 0 2.142374 0.391516 -1.620760 31 1 0 1.802902 4.843854 -1.638434 32 1 0 0.255218 5.161420 -0.867442 33 1 0 2.613841 3.687432 0.383715 34 1 0 1.216546 2.582959 -2.103261 35 1 0 -0.412041 3.181876 -1.991522 36 1 0 3.252406 -0.423880 3.117821 37 1 0 4.060302 -1.035210 -1.040614 38 6 0 -2.685057 -0.523414 -0.323209 39 6 0 -3.214842 -1.604061 0.384227 40 6 0 -3.386543 0.686535 -0.288229 41 6 0 -4.397294 -1.482131 1.103975 42 1 0 -2.694065 -2.555700 0.380146 43 6 0 -4.566743 0.816827 0.428974 44 1 0 -3.000734 1.543418 -0.831245 45 6 0 -5.073096 -0.270622 1.129120 46 1 0 -4.788983 -2.332181 1.648520 47 1 0 -5.092469 1.763334 0.442639 48 1 0 -5.993175 -0.173363 1.691738 49 1 0 -1.424285 -0.940147 -2.748779 50 1 0 1.844397 5.159579 0.961616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.828542 0.000000 3 C 2.814645 1.392731 0.000000 4 C 2.798738 1.393449 2.398035 0.000000 5 C 4.110239 2.415779 1.388100 2.770958 0.000000 6 C 4.098013 2.415055 2.770768 1.386433 2.399219 7 C 4.621748 2.793305 2.404277 2.404470 1.386450 8 O 1.783192 2.596698 3.796598 2.865383 4.843947 9 Si 3.179875 3.589250 4.528872 3.701169 5.374772 10 H 1.406976 2.734460 3.297317 3.847267 4.632806 11 C 1.850732 3.123731 4.297946 3.527657 5.452024 12 C 1.900154 2.787578 3.093884 3.971918 4.388404 13 C 4.055892 3.556009 4.151934 3.373049 4.539752 14 C 5.117095 4.423440 5.071675 3.808692 5.187765 15 C 4.194918 3.382796 3.486133 3.503993 3.711909 16 C 6.068966 5.022529 5.399667 4.302539 5.153029 17 C 5.306603 4.126461 3.936843 4.028893 3.652198 18 C 6.147616 4.891267 4.899976 4.398046 4.441619 19 H 5.448390 4.979012 5.826746 4.246033 6.034935 20 H 3.783773 3.201295 3.107292 3.747298 3.591452 21 H 6.966348 5.899621 6.324742 5.014362 5.979718 22 H 5.749079 4.490196 3.953620 4.586633 3.488055 23 H 7.086925 5.697906 5.550535 5.157939 4.854793 24 H 2.443670 3.721984 4.023145 4.921451 5.357471 25 H 2.553672 2.864602 2.647653 4.160766 3.852067 26 C 2.791948 3.874278 4.764893 4.414343 5.890790 27 C 2.733510 3.359393 3.842415 4.169515 4.921494 28 H 5.704296 3.875887 3.386292 3.385788 2.145499 29 H 2.955690 2.152680 1.081547 3.384764 2.133092 30 H 2.914357 2.145654 3.380062 1.082423 3.852728 31 H 3.675627 4.490210 5.425903 4.757201 6.404788 32 H 3.338060 4.705396 5.524087 5.374497 6.737746 33 H 2.984743 2.993774 3.429445 3.581034 4.285088 34 H 2.377949 3.085360 4.393230 3.033125 5.353127 35 H 2.411923 3.931534 5.126586 4.308568 6.325616 36 H 4.955993 3.392591 2.141610 3.853178 1.082392 37 H 4.938741 3.392210 3.853130 2.140249 3.382147 38 C 3.827030 4.606392 5.218635 5.157007 6.204627 39 C 4.958563 5.448929 5.799065 5.997217 6.614001 40 C 3.840958 5.086345 5.730586 5.818542 6.898215 41 C 5.867839 6.517528 6.731889 7.220399 7.593978 42 H 5.374607 5.520962 5.798872 5.899051 6.407330 43 C 4.954907 6.214992 6.671290 7.070541 7.842006 44 H 3.358285 4.862239 5.677254 5.567779 6.924419 45 C 5.866597 6.851915 7.124098 7.691336 8.157213 46 H 6.802704 7.287520 7.370891 7.963037 8.107556 47 H 5.355867 6.801725 7.273993 7.720637 8.519766 48 H 6.800671 7.814973 8.001103 8.713203 9.030273 49 H 4.284042 4.761298 5.842453 4.559197 6.605210 50 H 3.743325 4.344657 4.621001 5.181784 5.626814 6 7 8 9 10 6 C 0.000000 7 C 1.388203 0.000000 8 O 4.159345 4.996283 0.000000 9 Si 4.710213 5.459979 1.622929 0.000000 10 H 5.042085 5.365609 2.202158 3.029600 0.000000 11 C 4.861279 5.685042 2.480460 4.086376 2.942541 12 C 5.039294 5.212896 3.672496 5.019550 2.388576 13 C 3.858135 4.417793 2.903776 1.871683 4.049390 14 C 3.980854 4.697035 3.825676 2.847770 5.324816 15 C 3.747378 3.847299 3.595142 2.858952 4.035632 16 C 4.009259 4.482838 5.010608 4.151332 6.321616 17 C 3.771765 3.574553 4.831786 4.155983 5.273186 18 C 3.902308 3.926135 5.426597 4.670754 6.298563 19 H 4.543854 5.464362 3.935326 2.962911 5.732973 20 H 4.173170 4.105510 3.526308 2.984252 3.356979 21 H 4.590592 5.135931 5.833933 4.993162 7.306622 22 H 4.210521 3.644967 5.557495 5.000762 5.632068 23 H 4.420787 4.243963 6.462419 5.753080 7.270237 24 H 6.055813 6.241710 4.052510 5.318213 2.443677 25 H 5.007966 4.886202 4.296268 5.464366 2.800610 26 C 5.599952 6.246497 3.930537 5.540608 3.796236 27 C 5.168726 5.493349 4.328491 5.868075 3.669987 28 H 2.146539 1.082598 6.016733 6.366109 6.421353 29 H 3.852032 3.376680 4.187611 4.902106 3.071252 30 H 2.140743 3.382992 2.517457 3.421542 4.040261 31 H 5.835482 6.580437 4.604972 6.219758 4.802656 32 H 6.605818 7.207752 4.443433 5.982260 4.014697 33 H 4.392477 4.701016 4.455671 5.962405 4.123159 34 H 4.300033 5.316269 2.514548 4.050874 3.627768 35 H 5.678812 6.559519 2.513465 3.945233 3.099381 36 H 3.382583 2.145544 5.788336 6.232094 5.304568 37 H 1.082397 2.146810 4.746681 5.188559 5.934839 38 C 6.164853 6.632498 2.859346 1.878175 2.936366 39 C 6.803227 7.085135 4.096401 2.883299 3.964826 40 C 6.980150 7.458585 3.220998 2.840260 2.771907 41 C 8.044415 8.216339 5.230864 4.179670 4.671037 42 H 6.515257 6.752371 4.411048 3.017206 4.553589 43 C 8.193368 8.539848 4.574466 4.149672 3.708066 44 H 6.840755 7.437637 2.822357 2.938419 2.521266 45 C 8.668646 8.881177 5.426564 4.683956 4.564458 46 H 8.665015 8.733065 6.176925 5.029524 5.612783 47 H 8.911253 9.271062 5.166091 4.984778 4.140033 48 H 9.678344 9.824628 6.470340 5.766736 5.454348 49 H 5.514035 6.470010 2.515622 1.481971 4.291733 50 H 6.082376 6.280649 5.377960 6.903645 4.506045 11 12 13 14 15 11 C 0.000000 12 C 2.623621 0.000000 13 C 5.244560 5.760607 0.000000 14 C 6.033972 6.858664 1.395845 0.000000 15 C 5.715068 5.589320 1.398421 2.394506 0.000000 16 C 7.077369 7.660503 2.427054 1.389767 2.771927 17 C 6.801275 6.538974 2.426184 2.771197 1.386460 18 C 7.414840 7.516727 2.803623 2.402945 2.403107 19 H 6.068799 7.280899 2.149941 1.085032 3.382441 20 H 5.489260 4.972398 2.154866 3.384058 1.086033 21 H 7.815384 8.579038 3.405190 2.147848 3.854964 22 H 7.362886 6.722073 3.404683 3.854215 2.144633 23 H 8.353052 8.347730 3.886623 3.385730 3.384909 24 H 2.969427 1.097444 6.298610 7.476841 6.170224 25 H 3.625858 1.086986 5.919344 7.050953 5.488811 26 C 1.525772 2.417276 6.596468 7.413096 6.884919 27 C 2.473869 1.517937 6.605653 7.514191 6.581458 28 H 6.728486 6.237829 5.131193 5.212719 4.500558 29 H 4.564459 2.777549 4.716439 5.800449 3.931903 30 H 3.161499 4.329299 3.413841 3.674828 3.946888 31 H 2.171533 3.390754 7.209235 7.871506 7.580373 32 H 2.155446 2.759111 7.230380 8.131898 7.525994 33 H 2.835899 2.152648 6.429257 7.206127 6.365138 34 H 1.090291 3.408746 5.011360 5.573482 5.614986 35 H 1.088523 3.335554 5.409294 6.203231 6.039242 36 H 6.375624 4.979236 5.313619 5.981900 4.287785 37 H 5.456970 5.977808 4.249921 4.010324 4.346691 38 C 4.967349 5.312060 3.074446 4.248125 3.508399 39 C 6.279820 6.318986 3.378717 4.478631 3.510740 40 C 4.737154 5.038317 4.341964 5.521603 4.729895 41 C 7.189292 6.974269 4.744986 5.842279 4.708698 42 H 6.757185 6.819778 2.901516 3.840559 2.959894 43 C 5.883565 5.833537 5.474519 6.677418 5.678480 44 H 3.900422 4.526602 4.659162 5.777539 5.171224 45 C 7.020312 6.759028 5.639865 6.813194 5.669242 46 H 8.202148 7.866831 5.299367 6.299671 5.121223 47 H 6.071898 5.989905 6.431923 7.636289 6.647329 48 H 7.936649 7.524746 6.681259 7.846932 6.632532 49 H 4.672652 6.159840 2.702422 3.041808 3.990535 50 H 3.428318 2.191230 7.649545 8.582779 7.549584 16 17 18 19 20 16 C 0.000000 17 C 2.403298 0.000000 18 C 1.386950 1.389805 0.000000 19 H 2.139844 3.856169 3.380993 0.000000 20 H 3.857871 2.136103 3.381415 4.288149 0.000000 21 H 1.083046 3.385900 2.145162 2.461555 4.940911 22 H 3.385269 1.083030 2.147455 4.939185 2.455913 23 H 2.145333 2.147363 1.083005 4.274807 4.273502 24 H 8.377342 7.225905 8.264255 7.853046 5.454331 25 H 7.700526 6.290981 7.361084 7.614000 4.785461 26 C 8.357423 7.885497 8.568163 7.510869 6.549804 27 C 8.285338 7.441106 8.249127 7.821225 6.134734 28 H 4.716771 3.908846 4.032316 5.997054 4.855105 29 H 6.186461 4.469966 5.604044 6.576131 3.268591 30 H 4.379675 4.606009 4.796671 3.832203 4.290033 31 H 8.773239 8.506471 9.061791 7.884423 7.356478 32 H 9.154784 8.613772 9.370147 8.202811 7.092938 33 H 7.839556 7.065760 7.771800 7.547461 6.044032 34 H 6.564372 6.594491 7.019141 5.518193 5.593909 35 H 7.379405 7.236690 7.834181 6.110456 5.810056 36 H 5.807383 4.029402 4.889914 6.901245 4.058182 37 H 3.882015 4.225553 3.990056 4.419213 4.956023 38 C 5.413657 4.850777 5.662147 4.494173 3.152547 39 C 5.432727 4.663674 5.511818 4.867521 3.140190 40 C 6.732408 6.095048 6.975991 5.675522 4.206643 41 C 6.728996 5.768545 6.699100 6.228625 4.170817 42 H 4.628993 3.927077 4.667464 4.331059 2.836728 43 C 7.818604 6.979764 7.950492 6.879992 5.025158 44 H 7.049318 6.556547 7.382298 5.826771 4.699158 45 C 7.817243 6.838685 7.829916 7.116516 5.009460 46 H 7.027070 5.990362 6.892948 6.745457 4.627901 47 H 8.810476 7.963211 8.954761 7.791343 5.952458 48 H 8.808067 7.741260 8.762878 8.161201 5.927841 49 H 4.428537 5.126665 5.304235 2.614509 4.335644 50 H 9.323360 8.372912 9.224182 8.907921 7.036331 21 22 23 24 25 21 H 0.000000 22 H 4.281295 0.000000 23 H 2.472436 2.474047 0.000000 24 H 9.322683 7.407494 9.139689 0.000000 25 H 8.654255 6.302218 8.109096 1.755226 0.000000 26 C 9.099903 8.312275 9.441078 2.676163 3.411375 27 C 9.096544 7.683177 9.035823 2.146885 2.194722 28 H 5.219891 3.843445 4.068171 7.273511 5.845022 29 H 7.168451 4.331877 6.255166 3.539771 2.057520 30 H 4.977903 5.325338 5.619608 5.176582 4.753518 31 H 9.422793 8.972480 9.895714 3.729259 4.297423 32 H 9.930376 9.024076 10.280665 2.564619 3.773552 33 H 8.593720 7.296071 8.481205 3.055285 2.519474 34 H 7.196762 7.242362 7.923331 3.950071 4.292227 35 H 8.102664 7.868074 8.829784 3.371517 4.372907 36 H 6.628507 3.568046 5.140203 5.882718 4.248147 37 H 4.216980 4.763093 4.390484 6.987372 6.025783 38 C 6.332237 5.461883 6.708777 5.287601 5.653491 39 C 6.354036 5.155992 6.475198 6.302019 6.473980 40 C 7.644468 6.625790 8.024496 4.737566 5.502878 41 C 7.644813 6.092438 7.598930 6.774646 7.072796 42 H 5.524705 4.457199 5.583278 6.952691 6.896268 43 C 8.749459 7.381180 8.959212 5.343692 6.191716 44 H 7.925156 7.133048 8.448145 4.176798 5.173953 45 C 8.749851 7.146239 8.770828 6.348837 6.944477 46 H 7.909341 6.211770 7.697480 7.695957 7.867242 47 H 9.737706 8.339549 9.969834 5.324775 6.410985 48 H 9.738206 7.965600 9.666181 7.019456 7.661175 49 H 5.020116 6.090802 6.355655 6.413726 6.739534 50 H 10.140402 8.531803 9.975489 2.501685 2.608882 26 27 28 29 30 26 C 0.000000 27 C 1.533678 0.000000 28 H 7.249265 6.459961 0.000000 29 H 4.874339 3.805967 4.268960 0.000000 30 H 4.239191 4.376465 4.276415 4.282731 0.000000 31 H 1.091099 2.192531 7.517176 5.667074 4.465296 32 H 1.092406 2.148774 8.230131 5.464430 5.184673 33 H 2.169452 1.093966 5.605833 3.631138 3.886292 34 H 2.191646 3.066365 6.303527 4.897557 2.427424 35 H 2.205790 3.366995 7.610107 5.323959 3.801133 36 H 6.698593 5.579350 2.475010 2.447704 4.934692 37 H 6.236492 5.963195 2.475440 4.934360 2.459789 38 C 6.250362 6.472712 7.547222 5.213210 5.081813 39 C 7.522465 7.588127 7.891625 5.723701 6.058222 40 C 5.859409 6.199121 8.444944 5.554008 5.694875 41 C 8.311723 8.337279 9.018439 6.465464 7.328164 42 H 8.049095 8.046996 7.454938 5.848709 6.006733 43 C 6.836198 7.090242 9.506285 6.313893 7.028126 44 H 4.993720 5.520898 8.471114 5.550973 5.329331 45 C 8.010043 8.114906 9.766268 6.733890 7.750050 46 H 9.318197 9.263548 9.452701 7.086883 8.133291 47 H 6.856947 7.180414 10.270670 6.841388 7.647382 48 H 8.834594 8.904710 10.695227 7.519559 8.802209 49 H 6.195108 6.806084 7.310675 6.307596 3.970744 50 H 2.179546 1.089221 7.187772 4.435144 5.430643 31 32 33 34 35 31 H 0.000000 32 H 1.758011 0.000000 33 H 2.466580 3.049777 0.000000 34 H 2.381496 3.016599 3.058977 0.000000 35 H 2.791561 2.372211 3.879858 1.738817 0.000000 36 H 7.243759 7.487392 4.978553 6.359677 7.248105 37 H 6.325871 7.273712 5.140459 4.723062 6.220120 38 C 7.118929 6.423297 6.805092 5.295341 4.656076 39 C 8.416919 7.705824 7.872321 6.584522 6.033661 40 C 6.785035 5.798492 6.742514 5.298981 4.239764 41 C 9.272611 8.346803 8.740662 7.637180 6.871485 42 H 8.891050 8.355160 8.194545 6.918526 6.614546 43 C 7.814314 6.618723 7.733253 6.555751 5.358526 44 H 5.883821 4.867491 6.131588 4.525939 3.275991 45 C 9.005364 7.866656 8.678181 7.625668 6.586622 46 H 10.283603 9.376997 9.624825 8.619793 7.925424 47 H 7.833685 6.470012 7.943100 6.852523 5.462949 48 H 9.850955 8.605331 9.523517 8.601128 7.481516 49 H 6.715822 6.602218 6.894451 4.450051 4.311513 50 H 2.619477 2.423004 1.758758 4.052979 4.209970 36 37 38 39 40 36 H 0.000000 37 H 4.280070 0.000000 38 C 6.863240 6.802682 0.000000 39 C 7.119737 7.435152 1.396043 0.000000 40 C 7.543862 7.680234 1.399029 2.393430 0.000000 41 C 7.980814 8.736700 2.426468 1.389639 2.768205 42 H 6.884768 7.067668 2.150576 1.084823 3.382062 43 C 8.361121 8.945146 2.429561 2.773146 1.387165 44 H 7.652917 7.520066 2.151638 3.380805 1.085341 45 C 8.561099 9.418669 2.806403 2.405418 2.401976 46 H 8.394307 9.339348 3.403800 2.146279 3.851036 47 H 9.032023 9.685304 3.407546 3.855936 2.145657 48 H 9.358271 10.453752 3.889240 3.387568 3.384408 49 H 7.520303 5.745220 2.765249 3.669142 3.542719 50 H 6.148718 6.877105 7.379915 8.466174 6.995211 41 42 43 44 45 41 C 0.000000 42 H 2.139502 0.000000 43 C 2.401988 3.857881 0.000000 44 H 3.853492 4.285357 2.137398 0.000000 45 C 1.387478 3.382652 1.388936 3.380601 0.000000 46 H 1.082836 2.459149 3.384218 4.936328 2.144883 47 H 3.384327 4.940678 1.082797 2.458963 2.146766 48 H 2.145967 4.275504 2.147034 4.274048 1.082840 49 H 4.896554 3.743331 4.802095 3.511442 5.366581 50 H 9.115442 8.970021 7.761825 6.306050 8.795843 46 47 48 49 50 46 H 0.000000 47 H 4.280127 0.000000 48 H 2.472335 2.474331 0.000000 49 H 5.709219 5.563230 6.417235 0.000000 50 H 10.029957 7.741055 9.507938 7.852259 0.000000 Symmetry turned off by external request. Stoichiometry C22H25OPSi Framework group C1[X(C22H25OPSi)] Deg. of freedom 144 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2223123 0.2004833 0.1279265 Leave Link 202 at Thu May 5 06:40:51 2016, MaxMem= 1073741824 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. 937 basis functions, 1511 primitive gaussians, 1062 cartesian basis functions 97 alpha electrons 97 beta electrons nuclear repulsion energy 2550.6126138617 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= 50 NActive= 50 NUniq= 50 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= -0.0043965962 Hartrees. Nuclear repulsion after empirical dispersion term = 2550.6082172655 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= 50. 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 : 1,4-Dioxane, Eps= 2.079130 Eps(inf)= 1.922800 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 50 GePol: Total number of spheres = 50 GePol: Number of exposed spheres = 49 ( 98.00%) GePol: Number of points = 3767 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 = 247 GePol: Fraction of low-weight points (<1% of avg) = 6.56% GePol: Cavity surface area = 409.261 Ang**2 GePol: Cavity volume = 526.106 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0092093337 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2550.5990079318 Hartrees. Leave Link 301 at Thu May 5 06:40:51 2016, MaxMem= 1073741824 cpu: 0.6 (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= 72010 NPrTT= 221433 LenC2= 62544 LenP2D= 133526. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 937 RedAO= T EigKep= 5.73D-06 NBF= 937 NBsUse= 937 1.00D-06 EigRej= -1.00D+00 NBFU= 937 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= 1034 1034 1034 1035 1035 MxSgAt= 50 MxSgA2= 50. Leave Link 302 at Thu May 5 06:40:56 2016, MaxMem= 1073741824 cpu: 19.0 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 5 06:40:56 2016, MaxMem= 1073741824 cpu: 1.1 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "red1_m1IRC2r_H25C22OSiP_m062xdef2tzvp_373diosmd.chk" B after Tr= -0.000054 -0.000036 -0.000166 Rot= 1.000000 0.000052 0.000009 0.000040 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= -1558.87330182107 Leave Link 401 at Thu May 5 06:41:21 2016, MaxMem= 1073741824 cpu: 99.3 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 3402318 IEndB= 3402318 NGot= 1073741824 MDV= 1071472637 LenX= 1071472637 LenY= 1070343731 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= 42570867. Iteration 1 A*A^-1 deviation from unit magnitude is 1.28D-14 for 2838. Iteration 1 A*A^-1 deviation from orthogonality is 6.37D-15 for 3412 2969. Iteration 1 A^-1*A deviation from unit magnitude is 9.33D-15 for 3026. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-13 for 1276 1223. E= -1559.45374410462 DIIS: error= 3.29D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1559.45374410462 IErMin= 1 ErrMin= 3.29D-04 ErrMax= 3.29D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.31D-04 BMatP= 2.31D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.29D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.695 Goal= None Shift= 0.000 RMSDP=3.70D-05 MaxDP=2.21D-03 OVMax= 2.55D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 3.69D-05 CP: 1.00D+00 E= -1559.45404382083 Delta-E= -0.000299716207 Rises=F Damp=F DIIS: error= 9.34D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1559.45404382083 IErMin= 2 ErrMin= 9.34D-05 ErrMax= 9.34D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.93D-06 BMatP= 2.31D-04 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= 0.290 Goal= None Shift= 0.000 RMSDP=6.54D-06 MaxDP=4.74D-04 DE=-3.00D-04 OVMax= 1.01D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 5.81D-06 CP: 1.00D+00 1.08D+00 E= -1559.45405917767 Delta-E= -0.000015356846 Rises=F Damp=F DIIS: error= 5.72D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1559.45405917767 IErMin= 3 ErrMin= 5.72D-05 ErrMax= 5.72D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.40D-06 BMatP= 8.93D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.552D-01 0.442D+00 0.613D+00 Coeff: -0.552D-01 0.442D+00 0.613D+00 Gap= 0.290 Goal= None Shift= 0.000 RMSDP=2.50D-06 MaxDP=2.57D-04 DE=-1.54D-05 OVMax= 4.11D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 2.19D-06 CP: 1.00D+00 1.10D+00 8.12D-01 E= -1559.45406365418 Delta-E= -0.000004476507 Rises=F Damp=F DIIS: error= 1.37D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1559.45406365418 IErMin= 4 ErrMin= 1.37D-05 ErrMax= 1.37D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.80D-07 BMatP= 4.40D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.382D-02-0.499D-01 0.147D+00 0.907D+00 Coeff: -0.382D-02-0.499D-01 0.147D+00 0.907D+00 Gap= 0.290 Goal= None Shift= 0.000 RMSDP=1.09D-06 MaxDP=4.60D-05 DE=-4.48D-06 OVMax= 1.44D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 7.53D-07 CP: 1.00D+00 1.10D+00 9.46D-01 9.52D-01 E= -1559.45406399694 Delta-E= -0.000000342758 Rises=F Damp=F DIIS: error= 1.11D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1559.45406399694 IErMin= 5 ErrMin= 1.11D-05 ErrMax= 1.11D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.50D-08 BMatP= 2.80D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.199D-02-0.616D-01 0.360D-01 0.501D+00 0.523D+00 Coeff: 0.199D-02-0.616D-01 0.360D-01 0.501D+00 0.523D+00 Gap= 0.290 Goal= None Shift= 0.000 RMSDP=4.57D-07 MaxDP=1.72D-05 DE=-3.43D-07 OVMax= 8.26D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 2.89D-07 CP: 1.00D+00 1.10D+00 9.41D-01 1.07D+00 6.97D-01 E= -1559.45406410034 Delta-E= -0.000000103400 Rises=F Damp=F DIIS: error= 2.23D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1559.45406410034 IErMin= 6 ErrMin= 2.23D-06 ErrMax= 2.23D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.05D-09 BMatP= 9.50D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.128D-02-0.170D-01-0.618D-02 0.645D-01 0.189D+00 0.769D+00 Coeff: 0.128D-02-0.170D-01-0.618D-02 0.645D-01 0.189D+00 0.769D+00 Gap= 0.290 Goal= None Shift= 0.000 RMSDP=1.24D-07 MaxDP=4.84D-06 DE=-1.03D-07 OVMax= 1.75D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 8.34D-08 CP: 1.00D+00 1.10D+00 9.49D-01 1.08D+00 7.90D-01 CP: 8.97D-01 E= -1559.45406410541 Delta-E= -0.000000005074 Rises=F Damp=F DIIS: error= 6.12D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1559.45406410541 IErMin= 7 ErrMin= 6.12D-07 ErrMax= 6.12D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.31D-10 BMatP= 4.05D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.345D-03-0.109D-02-0.618D-02-0.212D-01 0.285D-01 0.321D+00 Coeff-Com: 0.679D+00 Coeff: 0.345D-03-0.109D-02-0.618D-02-0.212D-01 0.285D-01 0.321D+00 Coeff: 0.679D+00 Gap= 0.290 Goal= None Shift= 0.000 RMSDP=4.39D-08 MaxDP=2.22D-06 DE=-5.07D-09 OVMax= 6.51D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 3.09D-08 CP: 1.00D+00 1.10D+00 9.50D-01 1.08D+00 7.95D-01 CP: 9.97D-01 9.31D-01 E= -1559.45406410596 Delta-E= -0.000000000551 Rises=F Damp=F DIIS: error= 1.88D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1559.45406410596 IErMin= 8 ErrMin= 1.88D-07 ErrMax= 1.88D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.60D-11 BMatP= 5.31D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.378D-04 0.211D-02-0.184D-02-0.184D-01-0.153D-01 0.240D-01 Coeff-Com: 0.289D+00 0.720D+00 Coeff: -0.378D-04 0.211D-02-0.184D-02-0.184D-01-0.153D-01 0.240D-01 Coeff: 0.289D+00 0.720D+00 Gap= 0.290 Goal= None Shift= 0.000 RMSDP=1.42D-08 MaxDP=6.85D-07 DE=-5.51D-10 OVMax= 2.21D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.04D-08 CP: 1.00D+00 1.10D+00 9.50D-01 1.08D+00 8.02D-01 CP: 1.01D+00 1.01D+00 9.11D-01 E= -1559.45406410599 Delta-E= -0.000000000023 Rises=F Damp=F DIIS: error= 8.81D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1559.45406410599 IErMin= 9 ErrMin= 8.81D-08 ErrMax= 8.81D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.71D-12 BMatP= 6.60D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.380D-04 0.106D-02-0.519D-03-0.730D-02-0.881D-02-0.851D-02 Coeff-Com: 0.943D-01 0.340D+00 0.590D+00 Coeff: -0.380D-04 0.106D-02-0.519D-03-0.730D-02-0.881D-02-0.851D-02 Coeff: 0.943D-01 0.340D+00 0.590D+00 Gap= 0.290 Goal= None Shift= 0.000 RMSDP=4.37D-09 MaxDP=1.70D-07 DE=-2.27D-11 OVMax= 7.39D-07 Error on total polarization charges = 0.01181 SCF Done: E(RM062X) = -1559.45406411 A.U. after 9 cycles NFock= 9 Conv=0.44D-08 -V/T= 2.0037 KE= 1.553664799219D+03 PE=-8.759752890442D+03 EE= 3.096035019186D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.78 (included in total energy above) Leave Link 502 at Thu May 5 08:01:51 2016, MaxMem= 1073741824 cpu: 19298.0 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Thu May 5 08:01:51 2016, MaxMem= 1073741824 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: 1 937 NBasis= 937 NAE= 97 NBE= 97 NFC= 0 NFV= 0 NROrb= 937 NOA= 97 NOB= 97 NVA= 840 NVB= 840 **** Warning!!: The largest alpha MO coefficient is 0.41904255D+02 Leave Link 801 at Thu May 5 08:01:51 2016, MaxMem= 1073741824 cpu: 0.1 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Thu May 5 08:01:51 2016, MaxMem= 1073741824 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 Thu May 5 08:01:52 2016, MaxMem= 1073741824 cpu: 1.5 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Thu May 5 08:01:52 2016, MaxMem= 1073741824 cpu: 0.1 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Thu May 5 08:01:52 2016, MaxMem= 1073741824 cpu: 0.1 (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= 72010 NPrTT= 221433 LenC2= 62544 LenP2D= 133526. 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 = 275 Leave Link 701 at Thu May 5 08:02:50 2016, MaxMem= 1073741824 cpu: 232.1 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu May 5 08:02:50 2016, MaxMem= 1073741824 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 May 5 08:23:30 2016, MaxMem= 1073741824 cpu: 4955.4 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 6.19586735D-01 3.01320345D-01 6.19644987D-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 -0.000568578 0.000558893 0.000244605 2 6 0.000034260 0.000055925 -0.000012749 3 6 -0.000061998 -0.000181127 -0.000160956 4 6 0.000053289 0.000085582 0.000012254 5 6 -0.000303209 -0.000133730 -0.000184779 6 6 -0.000063389 0.000049267 0.000111986 7 6 -0.000219670 -0.000118345 -0.000182591 8 8 -0.000079269 0.000238908 0.000150783 9 14 0.000117582 0.000009863 0.000204313 10 1 0.000587919 0.000023278 -0.000336506 11 6 -0.000085581 0.000166334 0.000361913 12 6 -0.000157968 0.000529234 -0.000822860 13 6 0.000114070 0.000007484 0.000096789 14 6 0.000069361 -0.000019105 0.000050742 15 6 0.000093252 -0.000107373 0.000051784 16 6 -0.000113071 -0.000020370 -0.000016559 17 6 -0.000072153 -0.000110445 -0.000019477 18 6 -0.000132362 -0.000140574 -0.000041995 19 1 -0.000001618 -0.000009221 0.000005479 20 1 -0.000010417 -0.000003898 -0.000009744 21 1 0.000006027 0.000018529 -0.000005567 22 1 -0.000001435 0.000028950 -0.000013675 23 1 0.000010271 0.000027452 -0.000006673 24 1 -0.000045204 -0.000153474 -0.000054714 25 1 0.000403035 -0.000265779 0.000903584 26 6 0.000735169 0.000037377 -0.000179307 27 6 -0.001303376 -0.000328915 -0.000789464 28 1 0.000029084 0.000018504 -0.000002541 29 1 -0.000046515 0.000066981 0.000157423 30 1 -0.000011557 -0.000048184 0.000015601 31 1 -0.000308071 -0.000064501 0.000503884 32 1 0.000189432 0.000063657 0.000100651 33 1 0.000603975 -0.000408240 -0.000303371 34 1 0.000300133 -0.000310682 -0.000220594 35 1 -0.000195001 -0.000012452 -0.000183633 36 1 0.000058250 0.000027196 0.000164201 37 1 0.000027645 -0.000035832 -0.000015917 38 6 0.000030183 0.000090737 0.000052838 39 6 0.000056631 0.000029398 0.000152256 40 6 -0.000041560 -0.000277313 -0.000016577 41 6 0.000058514 0.000026855 0.000040221 42 1 -0.000001756 -0.000047354 -0.000016832 43 6 -0.000050026 -0.000291540 -0.000152357 44 1 0.000042110 0.000111971 -0.000048172 45 6 0.000002903 -0.000254759 -0.000099547 46 1 -0.000041323 -0.000037860 0.000012413 47 1 -0.000029698 0.000119190 0.000032422 48 1 0.000005741 0.000009375 0.000026197 49 1 -0.000032516 -0.000026736 -0.000015916 50 1 0.000348488 0.001006869 0.000460733 ------------------------------------------------------------------- Cartesian Forces: Max 0.001303376 RMS 0.000259356 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Thu May 5 08:23:30 2016, MaxMem= 1073741824 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 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 0.239364 1.928470 -0.036524 2 6 1.648124 0.853871 0.415358 3 6 1.969516 0.607692 1.747951 4 6 2.407807 0.245132 -0.581646 5 6 3.028706 -0.226860 2.077286 6 6 3.479220 -0.571488 -0.253920 7 6 3.791505 -0.810505 1.077416 8 8 -0.321618 0.774461 -1.274805 9 14 -1.105400 -0.645515 -1.331831 10 1 -0.959020 1.646078 0.644441 11 6 0.523041 3.100804 -1.440222 12 6 0.640034 3.340879 1.169771 13 6 -0.050678 -2.060749 -0.709038 14 6 0.571698 -2.930699 -1.605821 15 6 0.232897 -2.209516 0.652224 16 6 1.454115 -3.909647 -1.164851 17 6 1.115596 -3.180406 1.099979 18 6 1.729821 -4.031470 0.188949 19 1 0.369524 -2.840513 -2.668029 20 1 -0.235906 -1.549409 1.376069 21 1 1.926583 -4.575111 -1.876834 22 1 1.330094 -3.272316 2.157569 23 1 2.420197 -4.790190 0.536261 24 1 -0.292880 3.904088 1.299578 25 1 0.955620 3.018767 2.158805 26 6 1.068473 4.435905 -0.942237 27 6 1.657145 4.213002 0.456315 28 1 4.618206 -1.460990 1.333256 29 1 1.378534 1.042128 2.542777 30 1 2.142374 0.391516 -1.620760 31 1 1.802902 4.843854 -1.638434 32 1 0.255218 5.161420 -0.867442 33 1 2.613841 3.687432 0.383715 34 1 1.216546 2.582959 -2.103261 35 1 -0.412041 3.181876 -1.991522 36 1 3.252406 -0.423880 3.117821 37 1 4.060302 -1.035210 -1.040614 38 6 -2.685057 -0.523414 -0.323209 39 6 -3.214842 -1.604061 0.384227 40 6 -3.386543 0.686535 -0.288229 41 6 -4.397294 -1.482131 1.103975 42 1 -2.694065 -2.555700 0.380146 43 6 -4.566743 0.816827 0.428974 44 1 -3.000734 1.543418 -0.831245 45 6 -5.073096 -0.270622 1.129120 46 1 -4.788983 -2.332181 1.648520 47 1 -5.092469 1.763334 0.442639 48 1 -5.993175 -0.173363 1.691738 49 1 -1.424285 -0.940147 -2.748779 50 1 1.844397 5.159579 0.961616 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.34357 NET REACTION COORDINATE UP TO THIS POINT = 13.29348 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. Point Number 38 in REVERSE 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 Thu May 5 08:23:31 2016, MaxMem= 1073741824 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 0.240171 1.938268 -0.035829 2 6 0 1.645802 0.858549 0.415304 3 6 0 1.961633 0.604497 1.747737 4 6 0 2.406519 0.251740 -0.581954 5 6 0 3.016406 -0.235875 2.076489 6 6 0 3.473943 -0.570331 -0.254644 7 6 0 3.780558 -0.817296 1.076374 8 8 0 -0.324829 0.781622 -1.270912 9 14 0 -1.101640 -0.642538 -1.326693 10 1 0 -0.956293 1.660158 0.645613 11 6 0 0.525181 3.105913 -1.442086 12 6 0 0.649396 3.351380 1.167941 13 6 0 -0.045464 -2.057854 -0.705603 14 6 0 0.573320 -2.928142 -1.604651 15 6 0 0.236335 -2.212616 0.655347 16 6 0 1.450321 -3.913037 -1.166290 17 6 0 1.113782 -3.189489 1.100549 18 6 0 1.724228 -4.040881 0.187349 19 1 0 0.372063 -2.833642 -2.666682 20 1 0 -0.230151 -1.553060 1.381140 21 1 0 1.919908 -4.578452 -1.880240 22 1 0 1.326956 -3.285954 2.158037 23 1 0 2.410331 -4.804489 0.532727 24 1 0 -0.281609 3.915201 1.305555 25 1 0 0.977156 3.028164 2.156169 26 6 0 1.078920 4.439920 -0.949191 27 6 0 1.665388 4.218035 0.446823 28 1 0 4.603831 -1.472319 1.331987 29 1 0 1.369442 1.037205 2.543215 30 1 0 2.144412 0.403134 -1.621199 31 1 0 1.815485 4.843455 -1.642293 32 1 0 0.271801 5.171759 -0.876060 33 1 0 2.619685 3.684845 0.369078 34 1 0 1.212630 2.580322 -2.106778 35 1 0 -0.411964 3.189828 -1.989887 36 1 0 3.235577 -0.439213 3.117216 37 1 0 4.056021 -1.032391 -1.041595 38 6 0 -2.682044 -0.525795 -0.318842 39 6 0 -3.208016 -1.606759 0.391047 40 6 0 -3.389915 0.680456 -0.290017 41 6 0 -4.393200 -1.488643 1.106885 42 1 0 -2.682261 -2.555889 0.391581 43 6 0 -4.573214 0.806733 0.422892 44 1 0 -3.007238 1.537759 -0.835143 45 6 0 -5.075793 -0.280901 1.125349 46 1 0 -4.781975 -2.338942 1.653291 47 1 0 -5.104500 1.750613 0.431411 48 1 0 -5.998198 -0.186664 1.684777 49 1 0 -1.420629 -0.938735 -2.743333 50 1 0 1.865951 5.167373 0.948979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.828965 0.000000 3 C 2.814868 1.392720 0.000000 4 C 2.799231 1.393352 2.397879 0.000000 5 C 4.110507 2.415751 1.388110 2.770749 0.000000 6 C 4.098565 2.415083 2.770710 1.386480 2.399038 7 C 4.622171 2.793322 2.404311 2.404345 1.386437 8 O 1.783952 2.594731 3.790979 2.866304 4.837793 9 Si 3.182349 3.582772 4.515624 3.696153 5.357735 10 H 1.404718 2.732494 3.292930 3.846956 4.628681 11 C 1.849915 3.123514 4.300633 3.524991 5.454734 12 C 1.900898 2.788099 3.098951 3.969557 4.392789 13 C 4.061917 3.552776 4.139496 3.370716 4.520475 14 C 5.123878 4.423738 5.064134 3.810272 5.173756 15 C 4.208036 3.387664 3.479381 3.509083 3.695395 16 C 6.081132 5.030674 5.400102 4.312902 5.146820 17 C 5.324325 4.139953 3.941070 4.042776 3.646405 18 C 6.164613 4.905357 4.906191 4.414062 4.440343 19 H 5.450680 4.975271 5.816754 4.243192 6.019852 20 H 3.797153 3.204356 3.097316 3.750076 3.571921 21 H 6.977895 5.908099 6.326684 5.025246 5.976286 22 H 5.769457 4.507292 3.963176 4.603073 3.487674 23 H 7.106167 5.715618 5.561898 5.177642 4.860324 24 H 2.445369 3.721637 4.023483 4.920332 5.357488 25 H 2.556535 2.860931 2.647673 4.153183 3.849525 26 C 2.792131 3.874200 4.771066 4.408882 5.896750 27 C 2.731581 3.359691 3.851986 4.164031 4.931367 28 H 5.704783 3.875975 3.386329 3.385813 2.145459 29 H 2.956117 2.153206 1.081994 3.385139 2.133321 30 H 2.914819 2.145544 3.379894 1.082428 3.852480 31 H 3.674568 4.487981 5.429772 4.749472 6.408677 32 H 3.341026 4.707365 5.531702 5.371229 6.744843 33 H 2.979357 2.989738 3.438354 3.568769 4.294728 34 H 2.376288 3.084322 4.395700 3.028656 5.355773 35 H 2.410400 3.931184 5.127156 4.307955 6.326498 36 H 4.956467 3.392919 2.141900 3.853390 1.082818 37 H 4.939341 3.392250 3.853081 2.140355 3.381964 38 C 3.832889 4.602785 5.206923 5.154343 6.188214 39 C 4.963812 5.444069 5.784076 5.993642 6.592683 40 C 3.850224 5.087991 5.726891 5.819594 6.890644 41 C 5.875171 6.515915 6.721297 7.219230 7.577059 42 H 5.377799 5.512810 5.778663 5.892896 6.379356 43 C 4.965830 6.219237 6.670858 7.073500 7.837331 44 H 3.368230 4.865771 5.677317 5.570163 6.921537 45 C 5.876437 6.854367 7.120158 7.693086 8.148029 46 H 6.809522 7.285113 7.358600 7.961306 8.088061 47 H 5.368336 6.809010 7.278498 7.725861 8.520653 48 H 6.811245 7.818873 7.999300 8.716050 9.023245 49 H 4.285555 4.755021 5.830178 4.553663 6.588777 50 H 3.747016 4.347326 4.633250 5.176816 5.638255 6 7 8 9 10 6 C 0.000000 7 C 1.388025 0.000000 8 O 4.158274 4.992043 0.000000 9 Si 4.700049 5.444367 1.623200 0.000000 10 H 5.041085 5.362937 2.200827 3.035380 0.000000 11 C 4.860040 5.686096 2.480755 4.087878 2.939976 12 C 5.038019 5.214443 3.674339 5.024013 2.389831 13 C 3.847377 4.399190 2.908650 1.871999 4.059435 14 C 3.974343 4.682941 3.831501 2.847233 5.334407 15 C 3.742631 3.832193 3.604281 2.860735 4.052263 16 C 4.012459 4.476958 5.020152 4.151433 6.335242 17 C 3.777154 3.569254 4.843877 4.157711 5.292566 18 C 3.911723 3.925603 5.438906 4.671894 6.316411 19 H 4.534552 5.449216 3.937508 2.961133 5.738473 20 H 4.166757 4.089012 3.534556 2.986789 3.375360 21 H 4.595935 5.133214 5.842989 4.992754 7.319340 22 H 4.219619 3.644781 5.570571 5.002906 5.653731 23 H 4.436137 4.250974 6.476021 5.754409 7.289620 24 H 6.054617 6.241014 4.057014 5.326740 2.444573 25 H 4.999513 4.879814 4.299650 5.470445 2.809171 26 C 5.596530 6.248206 3.931559 5.543350 3.796389 27 C 5.166370 5.497712 4.326720 5.867450 3.668169 28 H 2.146538 1.082669 6.012239 6.348978 6.418606 29 H 3.852416 3.377022 4.181320 4.889168 3.065616 30 H 2.140738 3.382798 2.522520 3.423013 4.041401 31 H 5.829677 6.580027 4.606229 6.221361 4.801108 32 H 6.603898 7.210558 4.448053 5.991282 4.019334 33 H 4.384668 4.702889 4.448419 5.954002 4.118670 34 H 4.297738 5.317003 2.509536 4.043662 3.623063 35 H 5.678921 6.560201 2.514751 3.950001 3.095488 36 H 3.382817 2.145924 5.781228 6.212981 5.299807 37 H 1.082407 2.146611 4.747112 5.180225 5.934626 38 C 6.156483 6.617917 2.858713 1.878049 2.947335 39 C 6.792619 7.066335 4.096247 2.883952 3.975904 40 C 6.976982 7.451575 3.219805 2.839228 2.785272 41 C 8.036728 8.201339 5.230647 4.180020 4.684021 42 H 6.500684 6.727531 4.411388 3.018566 4.562735 43 C 8.192198 8.535222 4.573662 4.148887 3.722910 44 H 6.840083 7.434673 2.820808 2.937111 2.532587 45 C 8.665225 8.872715 5.426111 4.683715 4.579098 46 H 8.656118 8.715802 6.176976 5.030205 5.625305 47 H 8.913312 9.271159 5.165472 4.984074 4.154718 48 H 9.676260 9.817938 6.469991 5.766546 5.469133 49 H 5.503284 6.454243 2.515638 1.482010 4.295906 50 H 6.079112 6.284761 5.381658 6.909439 4.511945 11 12 13 14 15 11 C 0.000000 12 C 2.624485 0.000000 13 C 5.247145 5.766524 0.000000 14 C 6.036436 6.864797 1.395916 0.000000 15 C 5.724457 5.602804 1.398409 2.394395 0.000000 16 C 7.085027 7.672148 2.427202 1.389715 2.771923 17 C 6.814949 6.557679 2.426239 2.771012 1.386506 18 C 7.427614 7.534079 2.803850 2.402924 2.403207 19 H 6.066416 7.282565 2.149886 1.085055 3.382303 20 H 5.499742 4.987242 2.154861 3.383987 1.086001 21 H 7.822194 8.589985 3.405272 2.147737 3.854972 22 H 7.379681 6.744892 3.404732 3.854065 2.144664 23 H 8.368281 8.367950 3.886952 3.385805 3.385130 24 H 2.975800 1.097088 6.306972 7.485421 6.183944 25 H 3.627363 1.090179 5.924784 7.055808 5.501550 26 C 1.526154 2.419020 6.598836 7.414418 6.894978 27 C 2.470802 1.517677 6.606200 7.514585 6.590822 28 H 6.729864 6.239595 5.109850 5.195024 4.481172 29 H 4.568911 2.786620 4.704908 5.793321 3.925469 30 H 3.155789 4.325104 3.419113 3.683205 3.957975 31 H 2.173480 3.388726 7.208923 7.870330 7.586896 32 H 2.156920 2.763023 7.238578 8.138191 7.541582 33 H 2.828855 2.152074 6.421569 7.198250 6.367288 34 H 1.091168 3.411092 5.005873 5.568125 5.617361 35 H 1.088746 3.335335 5.414967 6.208763 6.050120 36 H 6.379765 4.985640 5.291425 5.964764 4.266288 37 H 5.454611 5.975332 4.241066 4.005010 4.343103 38 C 4.973658 5.323673 3.073815 4.245229 3.508752 39 C 6.285413 6.329797 3.377553 4.475195 3.507202 40 C 4.747429 5.057223 4.342397 5.518829 4.734265 41 C 7.197060 6.989801 4.744674 5.838742 4.707507 42 H 6.760623 6.826309 2.899060 3.836968 2.950527 43 C 5.895593 5.857131 5.475389 6.674357 5.683508 44 H 3.912221 4.546706 4.660184 5.775535 5.177609 45 C 7.030871 6.780344 5.640404 6.809792 5.671959 46 H 8.209367 7.881314 5.298861 6.296072 5.118132 47 H 6.086061 6.017661 6.433589 7.633737 6.654461 48 H 7.948132 7.548203 6.682089 7.843525 6.635782 49 H 4.673179 6.163453 2.701083 3.038119 3.989903 50 H 3.429938 2.196767 7.654741 8.586576 7.563472 16 17 18 19 20 16 C 0.000000 17 C 2.403193 0.000000 18 C 1.386978 1.389765 0.000000 19 H 2.139838 3.856008 3.381016 0.000000 20 H 3.857833 2.136068 3.381419 4.288056 0.000000 21 H 1.083058 3.385877 2.145273 2.461438 4.940886 22 H 3.385203 1.083065 2.147406 4.939061 2.455824 23 H 2.145453 2.147484 1.083107 4.274926 4.273610 24 H 8.389928 7.243325 8.280882 7.858297 5.469025 25 H 7.709921 6.308106 7.376026 7.614906 4.800611 26 C 8.364028 7.900033 8.580917 7.506939 6.562006 27 C 8.292328 7.456744 8.263200 7.816185 6.145856 28 H 4.705647 3.896496 4.024900 5.979165 4.834907 29 H 6.186425 4.473431 5.609183 6.566677 3.258617 30 H 4.395229 4.623532 4.816292 3.835489 4.298754 31 H 8.777019 8.517262 9.071237 7.878493 7.364861 32 H 9.165514 8.632866 9.386859 8.203830 7.111266 33 H 7.839169 7.075257 7.779570 7.533812 6.048263 34 H 6.565419 6.602078 7.026029 5.507364 5.597503 35 H 7.388985 7.250819 7.847728 6.111869 5.821672 36 H 5.796811 4.016588 4.882654 6.883784 4.033099 37 H 3.886302 4.230676 3.999822 4.411004 4.950961 38 C 5.409992 4.849559 5.659266 4.490666 3.155470 39 C 5.426262 4.656862 5.503951 4.865380 3.138606 40 C 6.730224 6.098642 6.976630 5.670089 4.214910 41 C 6.722481 5.763660 6.691965 6.225478 4.172570 42 H 4.620286 3.913314 4.654467 4.331168 2.828027 43 C 7.815670 6.983619 7.950637 6.874123 5.034785 44 H 7.049160 6.563275 7.386033 5.820942 4.709276 45 C 7.812437 6.838957 7.826722 7.111619 5.016379 46 H 7.019211 5.982383 6.883042 6.743219 4.627178 47 H 8.808817 7.969905 8.957260 7.785007 5.964521 48 H 8.803117 7.741998 8.759746 8.156097 5.935452 49 H 4.424464 5.124896 5.301163 2.609654 4.336578 50 H 9.332789 8.392012 9.240786 8.906231 7.052987 21 22 23 24 25 21 H 0.000000 22 H 4.281335 0.000000 23 H 2.472654 2.474122 0.000000 24 H 9.334780 7.427707 9.158427 0.000000 25 H 8.662678 6.323800 8.126500 1.759224 0.000000 26 C 9.105227 8.330997 9.456629 2.685191 3.412722 27 C 9.102647 7.704066 9.053632 2.149402 2.193472 28 H 5.212476 3.835302 4.068613 7.272798 5.838355 29 H 7.169768 4.340492 6.265053 3.541275 2.065819 30 H 4.993367 5.344177 5.641759 5.175527 4.745711 31 H 9.425490 8.987127 9.907944 3.734871 4.292597 32 H 9.939379 9.047209 10.299685 2.577721 3.779807 33 H 8.592509 7.311878 8.493491 3.057378 2.514523 34 H 7.197195 7.253614 7.933278 3.957104 4.292869 35 H 8.111463 7.884470 8.845226 3.376847 4.375565 36 H 6.621092 3.559044 5.139674 5.883335 4.248150 37 H 4.223844 4.771162 4.406303 6.985901 6.016079 38 C 6.327713 5.461271 6.705570 5.303131 5.669748 39 C 6.347071 5.148584 6.466172 6.316029 6.489517 40 C 7.640625 6.631309 8.025235 4.761406 5.528731 41 C 7.637092 6.087318 7.590292 6.793098 7.095299 42 H 5.516511 4.441529 5.568718 6.962289 6.905559 43 C 8.744443 7.387342 8.959229 5.372108 6.224598 44 H 7.923196 7.142308 8.452528 4.202840 5.200447 45 C 8.743131 7.147865 8.766761 6.373691 6.975004 46 H 7.900410 6.202470 7.685301 7.712879 7.888365 47 H 9.733607 8.349364 9.972578 5.358156 6.449299 48 H 9.731061 7.967901 9.662033 7.046168 7.694991 49 H 5.015143 6.089506 6.352391 6.422737 6.744685 50 H 10.148326 8.556347 9.995381 2.511394 2.612179 26 27 28 29 30 26 C 0.000000 27 C 1.530370 0.000000 28 H 7.251437 6.465144 0.000000 29 H 4.884646 3.821010 4.269199 0.000000 30 H 4.228772 4.365735 4.276374 4.283102 0.000000 31 H 1.088925 2.185883 7.517328 5.674942 4.452537 32 H 1.091960 2.145156 8.233209 5.476385 5.177034 33 H 2.163776 1.095910 5.608955 3.646913 3.867391 34 H 2.194537 3.067242 6.304701 4.901860 2.417468 35 H 2.206471 3.363057 7.611088 5.325054 3.799559 36 H 6.707665 5.593429 2.475171 2.447805 4.934852 37 H 6.230398 5.957976 2.475383 4.934753 2.459862 38 C 6.261032 6.479994 7.530280 5.200853 5.084655 39 C 7.532356 7.594827 7.869460 5.707494 6.061130 40 C 5.876952 6.213975 8.435954 5.550311 5.698924 41 C 8.325828 8.349152 8.999862 6.453758 7.332233 42 H 8.055153 8.049294 7.426010 5.827190 6.008649 43 C 6.857790 7.110395 9.499405 6.313798 7.033328 44 H 5.013206 5.537215 8.466723 5.551503 5.333363 45 C 8.029343 8.132917 9.754860 6.729695 7.755178 46 H 9.331450 9.274588 9.431205 7.073207 8.137327 47 H 6.882813 7.205539 10.268886 6.846940 7.653472 48 H 8.855996 8.925494 10.685522 7.517771 8.807919 49 H 6.196501 6.803886 7.292946 6.295746 3.971060 50 H 2.179829 1.092534 7.192232 4.454930 5.420455 31 32 33 34 35 31 H 0.000000 32 H 1.754382 0.000000 33 H 2.456568 3.045298 0.000000 34 H 2.387666 3.019167 3.054445 0.000000 35 H 2.795859 2.374067 3.873067 1.739099 0.000000 36 H 7.250942 7.497548 4.993941 6.363963 7.249620 37 H 6.317151 7.269057 5.128876 4.719235 6.220070 38 C 7.127982 6.441880 6.805222 5.292746 4.663851 39 C 8.424683 7.724182 7.871700 6.581253 6.041027 40 C 6.801132 5.824381 6.751004 5.300333 4.249082 41 C 9.284460 8.369902 8.745850 7.636062 6.879559 42 H 8.894753 8.369584 8.188888 6.913221 6.621095 43 C 7.834257 6.649429 7.747530 6.559028 5.368115 44 H 5.902353 4.894867 6.141855 4.528938 3.286064 45 C 9.022670 7.895182 8.690193 7.627418 6.595601 46 H 10.294375 9.399409 9.629111 8.618153 7.933287 47 H 7.858250 6.505254 7.962924 6.858349 5.473017 48 H 9.870416 8.636172 9.538739 8.603960 7.490652 49 H 6.717026 6.609778 6.883947 4.441061 4.316262 50 H 2.611927 2.423242 1.761332 4.056762 4.211474 36 37 38 39 40 36 H 0.000000 37 H 4.280268 0.000000 38 C 6.843408 6.795625 0.000000 39 C 7.093311 7.426210 1.396092 0.000000 40 C 7.533927 7.677283 1.398912 2.393385 0.000000 41 C 7.958705 8.730033 2.426485 1.389618 2.768196 42 H 6.850563 7.055457 2.150809 1.085019 3.382200 43 C 8.353980 8.943757 2.429470 2.773035 1.387221 44 H 7.648680 7.519170 2.151877 3.381102 1.085620 45 C 8.548185 9.415434 2.806367 2.405346 2.402010 46 H 8.368584 9.331648 3.403898 2.146321 3.851109 47 H 9.031377 9.686588 3.407816 3.856194 2.146042 48 H 9.347634 10.451587 3.889264 3.387554 3.384501 49 H 7.501721 5.735711 2.764026 3.669516 3.538167 50 H 6.165301 6.869925 7.396201 8.482058 7.020803 41 42 43 44 45 41 C 0.000000 42 H 2.139624 0.000000 43 C 2.401874 3.857967 0.000000 44 H 3.853761 4.285839 2.137600 0.000000 45 C 1.387413 3.382748 1.388876 3.380824 0.000000 46 H 1.082919 2.459223 3.384188 4.936679 2.144897 47 H 3.384523 4.941132 1.083166 2.459263 2.146957 48 H 2.145955 4.275631 2.147037 4.274280 1.082899 49 H 4.895177 3.746276 4.796919 3.505929 5.362804 50 H 9.138078 8.980295 7.794537 6.332864 8.826245 46 47 48 49 50 46 H 0.000000 47 H 4.280359 0.000000 48 H 2.472345 2.474402 0.000000 49 H 5.708723 5.557202 6.413104 0.000000 50 H 10.051653 7.780059 9.542114 7.856166 0.000000 Symmetry turned off by external request. Stoichiometry C22H25OPSi Framework group C1[X(C22H25OPSi)] Deg. of freedom 144 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2220209 0.2005266 0.1278118 Leave Link 202 at Thu May 5 08:23:32 2016, MaxMem= 1073741824 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. 937 basis functions, 1511 primitive gaussians, 1062 cartesian basis functions 97 alpha electrons 97 beta electrons nuclear repulsion energy 2550.2195741556 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= 50 NActive= 50 NUniq= 50 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= -0.0043933110 Hartrees. Nuclear repulsion after empirical dispersion term = 2550.2151808446 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= 50. 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 : 1,4-Dioxane, Eps= 2.079130 Eps(inf)= 1.922800 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 50 GePol: Total number of spheres = 50 GePol: Number of exposed spheres = 49 ( 98.00%) GePol: Number of points = 3770 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 = 250 GePol: Fraction of low-weight points (<1% of avg) = 6.63% GePol: Cavity surface area = 409.262 Ang**2 GePol: Cavity volume = 526.080 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0092125537 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2550.2059682908 Hartrees. Leave Link 301 at Thu May 5 08:23:32 2016, MaxMem= 1073741824 cpu: 0.5 (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= 72010 NPrTT= 221433 LenC2= 62525 LenP2D= 133486. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 937 RedAO= T EigKep= 5.73D-06 NBF= 937 NBsUse= 937 1.00D-06 EigRej= -1.00D+00 NBFU= 937 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= 1027 1027 1027 1033 1034 MxSgAt= 50 MxSgA2= 50. Leave Link 302 at Thu May 5 08:23:37 2016, MaxMem= 1073741824 cpu: 19.0 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 5 08:23:37 2016, MaxMem= 1073741824 cpu: 1.3 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "red1_m1IRC2r_H25C22OSiP_m062xdef2tzvp_373diosmd.chk" B after Tr= 0.000150 -0.000177 -0.000192 Rot= 1.000000 0.000073 0.000014 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= -1558.87312696933 Leave Link 401 at Thu May 5 08:24:02 2016, MaxMem= 1073741824 cpu: 99.4 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 3402318 IEndB= 3402318 NGot= 1073741824 MDV= 1071472637 LenX= 1071472637 LenY= 1070343731 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= 42638700. Iteration 1 A*A^-1 deviation from unit magnitude is 9.88D-15 for 3435. Iteration 1 A*A^-1 deviation from orthogonality is 6.59D-15 for 2833 727. Iteration 1 A^-1*A deviation from unit magnitude is 9.77D-15 for 3435. Iteration 1 A^-1*A deviation from orthogonality is 1.32D-14 for 1273 1204. E= -1559.45380040674 DIIS: error= 3.20D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1559.45380040674 IErMin= 1 ErrMin= 3.20D-04 ErrMax= 3.20D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.32D-04 BMatP= 2.32D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.20D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.695 Goal= None Shift= 0.000 RMSDP=3.70D-05 MaxDP=2.41D-03 OVMax= 2.26D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 3.69D-05 CP: 1.00D+00 E= -1559.45410640401 Delta-E= -0.000305997274 Rises=F Damp=F DIIS: error= 9.18D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1559.45410640401 IErMin= 2 ErrMin= 9.18D-05 ErrMax= 9.18D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.76D-06 BMatP= 2.32D-04 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= 0.290 Goal= None Shift= 0.000 RMSDP=6.00D-06 MaxDP=1.66D-04 DE=-3.06D-04 OVMax= 6.89D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 5.01D-06 CP: 1.00D+00 1.09D+00 E= -1559.45412328941 Delta-E= -0.000016885396 Rises=F Damp=F DIIS: error= 2.29D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1559.45412328941 IErMin= 3 ErrMin= 2.29D-05 ErrMax= 2.29D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-06 BMatP= 6.76D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.433D-01 0.302D+00 0.741D+00 Coeff: -0.433D-01 0.302D+00 0.741D+00 Gap= 0.290 Goal= None Shift= 0.000 RMSDP=2.03D-06 MaxDP=1.71D-04 DE=-1.69D-05 OVMax= 2.33D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.95D-06 CP: 1.00D+00 1.10D+00 9.57D-01 E= -1559.45412477219 Delta-E= -0.000001482784 Rises=F Damp=F DIIS: error= 1.53D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1559.45412477219 IErMin= 4 ErrMin= 1.53D-05 ErrMax= 1.53D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.53D-07 BMatP= 1.48D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.123D-02-0.728D-01 0.338D+00 0.736D+00 Coeff: -0.123D-02-0.728D-01 0.338D+00 0.736D+00 Gap= 0.290 Goal= None Shift= 0.000 RMSDP=1.09D-06 MaxDP=8.43D-05 DE=-1.48D-06 OVMax= 1.30D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 7.37D-07 CP: 1.00D+00 1.10D+00 1.09D+00 7.59D-01 E= -1559.45412523327 Delta-E= -0.000000461075 Rises=F Damp=F DIIS: error= 5.10D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1559.45412523327 IErMin= 5 ErrMin= 5.10D-06 ErrMax= 5.10D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.30D-08 BMatP= 4.53D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.276D-02-0.607D-01 0.109D+00 0.364D+00 0.585D+00 Coeff: 0.276D-02-0.607D-01 0.109D+00 0.364D+00 0.585D+00 Gap= 0.290 Goal= None Shift= 0.000 RMSDP=3.78D-07 MaxDP=2.41D-05 DE=-4.61D-07 OVMax= 4.33D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 2.12D-07 CP: 1.00D+00 1.11D+00 1.10D+00 8.72D-01 7.15D-01 E= -1559.45412528319 Delta-E= -0.000000049922 Rises=F Damp=F DIIS: error= 1.25D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1559.45412528319 IErMin= 6 ErrMin= 1.25D-06 ErrMax= 1.25D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.16D-09 BMatP= 5.30D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.122D-02-0.144D-01-0.166D-02 0.444D-01 0.215D+00 0.755D+00 Coeff: 0.122D-02-0.144D-01-0.166D-02 0.444D-01 0.215D+00 0.755D+00 Gap= 0.290 Goal= None Shift= 0.000 RMSDP=9.67D-08 MaxDP=4.44D-06 DE=-4.99D-08 OVMax= 1.17D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 6.81D-08 CP: 1.00D+00 1.11D+00 1.11D+00 8.70D-01 7.86D-01 CP: 8.99D-01 E= -1559.45412528676 Delta-E= -0.000000003564 Rises=F Damp=F DIIS: error= 4.63D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1559.45412528676 IErMin= 7 ErrMin= 4.63D-07 ErrMax= 4.63D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.00D-10 BMatP= 3.16D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.178D-03 0.841D-03-0.113D-01-0.193D-01 0.226D-01 0.271D+00 Coeff-Com: 0.736D+00 Coeff: 0.178D-03 0.841D-03-0.113D-01-0.193D-01 0.226D-01 0.271D+00 Coeff: 0.736D+00 Gap= 0.290 Goal= None Shift= 0.000 RMSDP=3.36D-08 MaxDP=1.35D-06 DE=-3.56D-09 OVMax= 5.48D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 2.61D-08 CP: 1.00D+00 1.11D+00 1.11D+00 8.74D-01 7.91D-01 CP: 9.80D-01 8.84D-01 E= -1559.45412528717 Delta-E= -0.000000000419 Rises=F Damp=F DIIS: error= 3.06D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1559.45412528717 IErMin= 8 ErrMin= 3.06D-07 ErrMax= 3.06D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.97D-11 BMatP= 3.00D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.548D-04 0.225D-02-0.582D-02-0.155D-01-0.142D-01 0.509D-01 Coeff-Com: 0.381D+00 0.602D+00 Coeff: -0.548D-04 0.225D-02-0.582D-02-0.155D-01-0.142D-01 0.509D-01 Coeff: 0.381D+00 0.602D+00 Gap= 0.290 Goal= None Shift= 0.000 RMSDP=1.27D-08 MaxDP=5.53D-07 DE=-4.19D-10 OVMax= 2.31D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 8.76D-09 CP: 1.00D+00 1.11D+00 1.11D+00 8.74D-01 7.96D-01 CP: 9.78D-01 9.83D-01 8.17D-01 E= -1559.45412528726 Delta-E= -0.000000000089 Rises=F Damp=F DIIS: error= 6.14D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1559.45412528726 IErMin= 9 ErrMin= 6.14D-08 ErrMax= 6.14D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.47D-12 BMatP= 6.97D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.397D-04 0.959D-03-0.172D-02-0.542D-02-0.844D-02 0.838D-03 Coeff-Com: 0.110D+00 0.268D+00 0.637D+00 Coeff: -0.397D-04 0.959D-03-0.172D-02-0.542D-02-0.844D-02 0.838D-03 Coeff: 0.110D+00 0.268D+00 0.637D+00 Gap= 0.290 Goal= None Shift= 0.000 RMSDP=3.82D-09 MaxDP=2.95D-07 DE=-8.91D-11 OVMax= 5.35D-07 Error on total polarization charges = 0.01182 SCF Done: E(RM062X) = -1559.45412529 A.U. after 9 cycles NFock= 9 Conv=0.38D-08 -V/T= 2.0037 KE= 1.553658900044D+03 PE=-8.758962536621D+03 EE= 3.095643543000D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.78 (included in total energy above) Leave Link 502 at Thu May 5 09:44:18 2016, MaxMem= 1073741824 cpu: 19240.6 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Thu May 5 09:44:18 2016, MaxMem= 1073741824 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: 1 937 NBasis= 937 NAE= 97 NBE= 97 NFC= 0 NFV= 0 NROrb= 937 NOA= 97 NOB= 97 NVA= 840 NVB= 840 **** Warning!!: The largest alpha MO coefficient is 0.44021836D+02 Leave Link 801 at Thu May 5 09:44:18 2016, MaxMem= 1073741824 cpu: 0.1 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Thu May 5 09:44:18 2016, MaxMem= 1073741824 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 Thu May 5 09:44:18 2016, MaxMem= 1073741824 cpu: 1.1 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Thu May 5 09:44:18 2016, MaxMem= 1073741824 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Thu May 5 09:44:19 2016, MaxMem= 1073741824 cpu: 0.1 (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= 72010 NPrTT= 221433 LenC2= 62525 LenP2D= 133486. 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 = 276 Leave Link 701 at Thu May 5 09:45:17 2016, MaxMem= 1073741824 cpu: 231.9 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu May 5 09:45:17 2016, MaxMem= 1073741824 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 May 5 10:05:53 2016, MaxMem= 1073741824 cpu: 4941.1 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 6.21447993D-01 3.02388935D-01 6.15272118D-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 0.000532163 0.000214578 0.000128692 2 6 -0.000073634 0.000129046 0.000099875 3 6 -0.000152360 -0.000034731 0.000066570 4 6 0.000039953 0.000077644 -0.000012883 5 6 -0.000257454 -0.000116797 0.000116751 6 6 -0.000098106 0.000059195 -0.000021709 7 6 -0.000129044 -0.000148227 -0.000023910 8 8 -0.000131368 0.000021438 0.000077551 9 14 0.000153141 0.000255493 0.000238393 10 1 -0.000243251 -0.000018870 0.000080595 11 6 -0.000033036 0.000112560 -0.000359617 12 6 0.000861890 -0.000204421 0.000862735 13 6 0.000097353 0.000024411 0.000087622 14 6 0.000057375 0.000017027 0.000017409 15 6 0.000069094 -0.000077428 0.000040272 16 6 -0.000086033 -0.000014008 -0.000030247 17 6 -0.000070098 -0.000109481 -0.000006415 18 6 -0.000080323 -0.000162530 -0.000049937 19 1 0.000007465 -0.000027448 0.000021505 20 1 -0.000006046 0.000004878 -0.000017695 21 1 0.000000651 0.000012408 0.000011828 22 1 -0.000012849 0.000031454 -0.000029355 23 1 -0.000037421 0.000077363 -0.000021410 24 1 -0.000053653 0.000070828 -0.000001207 25 1 -0.000567698 0.000273650 -0.000876312 26 6 -0.000800503 -0.000130125 -0.000075428 27 6 0.001333550 0.000497410 0.000894440 28 1 -0.000009069 0.000044060 -0.000028876 29 1 0.000046574 0.000017271 -0.000063009 30 1 0.000019121 -0.000027503 -0.000007361 31 1 0.000557149 0.000063209 -0.000730047 32 1 -0.000353919 0.000045983 -0.000052157 33 1 -0.000268397 0.000102880 0.000174387 34 1 0.000054417 0.000221656 0.000094056 35 1 -0.000073749 0.000021723 -0.000168175 36 1 0.000007652 0.000073877 -0.000116025 37 1 0.000012178 -0.000028740 -0.000021956 38 6 0.000028649 0.000020012 0.000061799 39 6 0.000118699 -0.000090982 0.000124336 40 6 -0.000068393 -0.000044291 -0.000069298 41 6 0.000067143 -0.000072117 0.000060740 42 1 -0.000072961 0.000077893 -0.000026609 43 6 -0.000134048 -0.000031830 -0.000135688 44 1 0.000007526 -0.000042914 0.000043591 45 6 -0.000061433 -0.000214458 -0.000036308 46 1 -0.000016769 0.000006880 -0.000007392 47 1 0.000105301 -0.000093282 0.000028081 48 1 0.000032433 0.000004558 -0.000003438 49 1 0.000001490 -0.000001665 -0.000029341 50 1 -0.000319351 -0.000887537 -0.000309427 ------------------------------------------------------------------- Cartesian Forces: Max 0.001333550 RMS 0.000253430 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Thu May 5 10:05:54 2016, MaxMem= 1073741824 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 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 0.240171 1.938268 -0.035829 2 6 1.645802 0.858549 0.415304 3 6 1.961633 0.604497 1.747737 4 6 2.406519 0.251740 -0.581954 5 6 3.016406 -0.235875 2.076489 6 6 3.473943 -0.570331 -0.254644 7 6 3.780558 -0.817296 1.076374 8 8 -0.324829 0.781622 -1.270912 9 14 -1.101640 -0.642538 -1.326693 10 1 -0.956293 1.660158 0.645613 11 6 0.525181 3.105913 -1.442086 12 6 0.649396 3.351380 1.167941 13 6 -0.045464 -2.057854 -0.705603 14 6 0.573320 -2.928142 -1.604651 15 6 0.236335 -2.212616 0.655347 16 6 1.450321 -3.913037 -1.166290 17 6 1.113782 -3.189489 1.100549 18 6 1.724228 -4.040881 0.187349 19 1 0.372063 -2.833642 -2.666682 20 1 -0.230151 -1.553060 1.381140 21 1 1.919908 -4.578452 -1.880240 22 1 1.326956 -3.285954 2.158037 23 1 2.410331 -4.804489 0.532727 24 1 -0.281609 3.915201 1.305555 25 1 0.977156 3.028164 2.156169 26 6 1.078920 4.439920 -0.949191 27 6 1.665388 4.218035 0.446823 28 1 4.603831 -1.472319 1.331987 29 1 1.369442 1.037205 2.543215 30 1 2.144412 0.403134 -1.621199 31 1 1.815485 4.843455 -1.642293 32 1 0.271801 5.171759 -0.876060 33 1 2.619685 3.684845 0.369078 34 1 1.212630 2.580322 -2.106778 35 1 -0.411964 3.189828 -1.989887 36 1 3.235577 -0.439213 3.117216 37 1 4.056021 -1.032391 -1.041595 38 6 -2.682044 -0.525795 -0.318842 39 6 -3.208016 -1.606759 0.391047 40 6 -3.389915 0.680456 -0.290017 41 6 -4.393200 -1.488643 1.106885 42 1 -2.682261 -2.555889 0.391581 43 6 -4.573214 0.806733 0.422892 44 1 -3.007238 1.537759 -0.835143 45 6 -5.075793 -0.280901 1.125349 46 1 -4.781975 -2.338942 1.653291 47 1 -5.104500 1.750613 0.431411 48 1 -5.998198 -0.186664 1.684777 49 1 -1.420629 -0.938735 -2.743333 50 1 1.865951 5.167373 0.948979 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.35893 NET REACTION COORDINATE UP TO THIS POINT = 13.65241 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. Point Number 39 in REVERSE 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 Thu May 5 10:05:54 2016, MaxMem= 1073741824 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 0.243014 1.946476 -0.035965 2 6 0 1.644704 0.863118 0.414986 3 6 0 1.954696 0.604609 1.747729 4 6 0 2.406537 0.256906 -0.581524 5 6 0 3.004380 -0.241515 2.077653 6 6 0 3.469379 -0.570434 -0.252869 7 6 0 3.769442 -0.823310 1.078475 8 8 0 -0.327021 0.787355 -1.266879 9 14 0 -1.098670 -0.638981 -1.321686 10 1 0 -0.955089 1.675997 0.647001 11 6 0 0.521585 3.112530 -1.445940 12 6 0 0.663752 3.359334 1.163663 13 6 0 -0.041278 -2.054598 -0.702611 14 6 0 0.574830 -2.924528 -1.603885 15 6 0 0.238328 -2.215245 0.658066 16 6 0 1.446705 -3.914917 -1.167954 17 6 0 1.110655 -3.197787 1.100910 18 6 0 1.718107 -4.048972 0.185617 19 1 0 0.374824 -2.825933 -2.665767 20 1 0 -0.226419 -1.556434 1.385583 21 1 0 1.913966 -4.580041 -1.883662 22 1 0 1.321914 -3.298929 2.158358 23 1 0 2.399951 -4.817074 0.529270 24 1 0 -0.262772 3.931520 1.297368 25 1 0 0.983325 3.037408 2.151505 26 6 0 1.081970 4.444579 -0.955307 27 6 0 1.683632 4.218182 0.437906 28 1 0 4.588822 -1.482802 1.334983 29 1 0 1.361987 1.039053 2.541626 30 1 0 2.148607 0.412398 -1.621246 31 1 0 1.813675 4.844129 -1.660593 32 1 0 0.275763 5.178510 -0.872002 33 1 0 2.633523 3.678110 0.352449 34 1 0 1.205775 2.588972 -2.114423 35 1 0 -0.418468 3.198983 -1.989205 36 1 0 3.219665 -0.448234 3.118216 37 1 0 4.052522 -1.032581 -1.038909 38 6 0 -2.679823 -0.527665 -0.314713 39 6 0 -3.202305 -1.609743 0.395881 40 6 0 -3.393505 0.675024 -0.290050 41 6 0 -4.390059 -1.496232 1.108134 42 1 0 -2.672312 -2.556218 0.398979 43 6 0 -4.579776 0.796498 0.418759 44 1 0 -3.012872 1.533125 -0.834943 45 6 0 -5.079060 -0.292224 1.121701 46 1 0 -4.776182 -2.347306 1.655057 47 1 0 -5.115263 1.737639 0.424678 48 1 0 -6.003711 -0.201631 1.677998 49 1 0 -1.417316 -0.935836 -2.738426 50 1 0 1.890693 5.163772 0.939882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.828047 0.000000 3 C 2.812832 1.392525 0.000000 4 C 2.798770 1.393167 2.398015 0.000000 5 C 4.108506 2.415242 1.388024 2.770751 0.000000 6 C 4.097721 2.414651 2.770809 1.386412 2.399114 7 C 4.620539 2.792627 2.404195 2.404157 1.386420 8 O 1.784279 2.592702 3.785166 2.867651 4.831428 9 Si 3.183989 3.577490 4.504539 3.692821 5.343080 10 H 1.405366 2.733775 3.290338 3.850146 4.626122 11 C 1.850761 3.127986 4.306158 3.529143 5.461648 12 C 1.900604 2.784579 3.097770 3.963337 4.390903 13 C 4.066181 3.550299 4.130310 3.368903 4.504794 14 C 5.127880 4.423429 5.058868 3.810760 5.162847 15 C 4.219197 3.393125 3.476328 3.514149 3.682646 16 C 6.089843 5.037312 5.402349 4.320796 5.143365 17 C 5.339356 4.152908 3.948290 4.055218 3.644141 18 C 6.178219 4.917989 4.914466 4.427530 4.441962 19 H 5.450607 4.971190 5.808921 4.239790 6.007813 20 H 3.809401 3.208954 3.091685 3.753687 3.556126 21 H 6.985806 5.914750 6.330028 5.033314 5.975269 22 H 5.787344 4.523955 3.975756 4.618151 3.490700 23 H 7.121620 5.731321 5.574723 5.194148 4.868117 24 H 2.444176 3.719161 4.023472 4.915103 5.356990 25 H 2.554059 2.860150 2.650492 4.150442 3.852460 26 C 2.790977 3.875724 4.776340 4.408038 5.903726 27 C 2.731407 3.355369 3.853184 4.153738 4.931738 28 H 5.703113 3.875251 3.386188 3.385551 2.145417 29 H 2.952878 2.152552 1.081812 3.384805 2.133677 30 H 2.915098 2.145531 3.380020 1.082463 3.852506 31 H 3.674614 4.492775 5.441514 4.749578 6.423086 32 H 3.338573 4.706691 5.531941 5.370918 6.747035 33 H 2.977239 2.984268 3.442967 3.553655 4.298526 34 H 2.379012 3.093403 4.406223 3.038115 5.368439 35 H 2.412775 3.936125 5.131020 4.314863 6.331844 36 H 4.954184 3.392285 2.141695 3.853113 1.082521 37 H 4.938929 3.391913 3.853131 2.140384 3.381915 38 C 3.839538 4.600899 5.197545 5.153426 6.173772 39 C 4.970252 5.441406 5.772825 5.991561 6.574446 40 C 3.860754 5.090777 5.723701 5.822394 6.883240 41 C 5.884434 6.516544 6.714055 7.219567 7.562540 42 H 5.381687 5.507154 5.763606 5.888103 6.356149 43 C 4.978808 6.224837 6.671005 7.078156 7.832549 44 H 3.377873 4.868701 5.675303 5.573415 6.916638 45 C 5.888670 6.858809 7.118282 7.696537 8.139927 46 H 6.818244 7.285079 7.350314 7.960884 8.071561 47 H 5.382094 6.816306 7.281383 7.731913 8.519271 48 H 6.824486 7.824778 7.999446 8.720549 9.017040 49 H 4.285757 4.749338 5.819710 4.549364 6.574808 50 H 3.744078 4.339545 4.630624 5.163149 5.634886 6 7 8 9 10 6 C 0.000000 7 C 1.387970 0.000000 8 O 4.157458 4.987577 0.000000 9 Si 4.691923 5.430770 1.622615 0.000000 10 H 5.043028 5.362266 2.201611 3.042280 0.000000 11 C 4.865916 5.693161 2.481660 4.088337 2.936767 12 C 5.032016 5.210286 3.674812 5.026890 2.391906 13 C 3.837932 4.382913 2.911485 1.872246 4.071098 14 C 3.968049 4.670729 3.834708 2.846746 5.345275 15 C 3.738301 3.818768 3.611183 2.862096 4.070151 16 C 4.014244 4.472089 5.026654 4.151424 6.349881 17 C 3.781439 3.564799 4.853317 4.159036 5.312918 18 C 3.919113 3.925566 5.448151 4.672712 6.335149 19 H 4.526105 5.436293 3.937680 2.959814 5.745474 20 H 4.161207 4.074149 3.541047 2.988619 3.394859 21 H 4.599538 5.131285 5.849050 4.992369 7.333058 22 H 4.227328 3.644890 5.581124 5.004524 5.676163 23 H 4.448524 4.257615 6.486304 5.755245 7.309591 24 H 6.049775 6.238194 4.057741 5.333634 2.447379 25 H 4.997800 4.880469 4.297102 5.469332 2.806140 26 C 5.598526 6.253753 3.931617 5.543645 3.792367 27 C 5.157219 5.493411 4.326614 5.867658 3.670052 28 H 2.146356 1.082641 6.007396 6.333838 6.417654 29 H 3.852369 3.377135 4.173824 4.878095 3.060089 30 H 2.140760 3.382687 2.528814 3.426360 4.046549 31 H 5.834427 6.591462 4.603803 6.217806 4.798761 32 H 6.605518 7.213320 4.449889 5.994537 4.011229 33 H 4.372092 4.698958 4.443366 5.947207 4.119873 34 H 4.309424 5.330164 2.512691 4.044574 3.623302 35 H 5.686715 6.567198 2.519141 3.954520 3.091446 36 H 3.382529 2.145572 5.773622 6.196542 5.296020 37 H 1.082356 2.146450 4.748108 5.173941 5.937580 38 C 6.149662 6.604649 2.858597 1.877879 2.959008 39 C 6.783245 7.049090 4.096109 2.884041 3.988624 40 C 6.975079 7.444842 3.220270 2.838512 2.797478 41 C 8.029957 8.187256 5.231036 4.179970 4.698372 42 H 6.487574 6.705288 4.410777 3.018748 4.574059 43 C 8.191977 8.530442 4.574646 4.148234 3.736839 44 H 6.839836 7.430594 2.820734 2.935835 2.539890 45 C 8.662716 8.864530 5.427032 4.683362 4.594166 46 H 8.647933 8.699581 6.177285 5.030255 5.639494 47 H 8.915287 9.269513 5.166398 4.983084 4.166566 48 H 9.674901 9.811240 6.471106 5.766178 5.484253 49 H 5.494662 6.440796 2.514674 1.482164 4.300749 50 H 6.065972 6.276467 5.379691 6.908178 4.510968 11 12 13 14 15 11 C 0.000000 12 C 2.625101 0.000000 13 C 5.250578 5.769810 0.000000 14 C 6.039359 6.866888 1.395945 0.000000 15 C 5.735178 5.613604 1.398367 2.394314 0.000000 16 C 7.093527 7.678814 2.427226 1.389630 2.771896 17 C 6.830340 6.572632 2.426215 2.770865 1.386525 18 C 7.441825 7.546604 2.803910 2.402867 2.403228 19 H 6.064228 7.280491 2.149903 1.085043 3.382224 20 H 5.511466 5.000643 2.154761 3.383873 1.085957 21 H 7.829814 8.595517 3.405250 2.147623 3.854920 22 H 7.398534 6.764249 3.404672 3.853930 2.144622 23 H 8.385007 8.382750 3.886953 3.385726 3.385072 24 H 2.968451 1.097142 6.315266 7.491611 6.200204 25 H 3.627735 1.087012 5.926576 7.057939 5.511419 26 C 1.526140 2.417167 6.600366 7.414956 6.904199 27 C 2.474206 1.518058 6.604836 7.511102 6.597451 28 H 6.737435 6.235529 5.090832 5.179541 4.463349 29 H 4.572337 2.787476 4.697329 5.789200 3.924393 30 H 3.157316 4.317980 3.424260 3.689465 3.968493 31 H 2.171176 3.391661 7.207705 7.867019 7.595569 32 H 2.158264 2.757511 7.242034 8.141518 7.550504 33 H 2.830965 2.153993 6.413396 7.187509 6.368830 34 H 1.090458 3.410733 5.011097 5.572918 5.630555 35 H 1.089179 3.337288 5.421966 6.215505 6.062450 36 H 6.386720 4.985032 5.273791 5.951926 4.250063 37 H 5.460324 5.968585 4.232826 3.999124 4.338951 38 C 4.977923 5.336090 3.073094 4.242603 3.508537 39 C 6.289636 6.342524 3.375896 4.471518 3.503332 40 C 4.754519 5.077414 4.342634 5.516396 4.737383 41 C 7.203349 7.008610 4.743676 5.834827 4.705477 42 H 6.763092 6.834313 2.896112 3.832891 2.941975 43 C 5.904659 5.883672 5.475781 6.671363 5.687002 44 H 3.919213 4.565855 4.660433 5.773521 5.181666 45 C 7.039343 6.805551 5.640330 6.806197 5.673410 46 H 8.215372 7.899373 5.297508 6.291838 5.114367 47 H 6.096195 6.047562 6.434063 7.630729 6.658881 48 H 7.957522 7.576284 6.682170 7.839779 6.637617 49 H 4.671095 6.164871 2.699936 3.034918 3.989261 50 H 3.431355 2.193503 7.650827 8.580375 7.567008 16 17 18 19 20 16 C 0.000000 17 C 2.403113 0.000000 18 C 1.387006 1.389703 0.000000 19 H 2.139686 3.855850 3.380920 0.000000 20 H 3.857763 2.136082 3.381397 4.287955 0.000000 21 H 1.083033 3.385795 2.145300 2.461207 4.940791 22 H 3.385168 1.083077 2.147379 4.938915 2.455770 23 H 2.145492 2.147358 1.083046 4.274815 4.273507 24 H 8.400399 7.263051 8.297477 7.859780 5.488783 25 H 7.718053 6.324366 7.390629 7.612828 4.811808 26 C 8.370150 7.914202 8.593415 7.502404 6.572959 27 C 8.293505 7.467561 8.271074 7.808029 6.155695 28 H 4.696038 3.885050 4.018367 5.963873 4.816070 29 H 6.189505 4.482146 5.618326 6.559691 3.255153 30 H 4.407243 4.639064 4.832588 3.837202 4.307907 31 H 8.780560 8.531855 9.083219 7.868324 7.376203 32 H 9.173281 8.645910 9.399219 8.203567 7.120978 33 H 7.834170 7.082180 7.782905 7.517574 6.053683 34 H 6.576809 6.620724 7.043789 5.505965 5.611204 35 H 7.400061 7.266753 7.863057 6.114464 5.834387 36 H 5.790728 4.009674 4.880587 6.870301 4.013181 37 H 3.887774 4.233382 4.005942 4.403207 4.945899 38 C 5.406452 4.847810 5.656122 4.487801 3.157302 39 C 5.419659 4.649793 5.495862 4.862989 3.136598 40 C 6.727995 6.100893 6.976459 5.665778 4.221088 41 C 6.715537 5.757881 6.684101 6.222102 4.173308 42 H 4.611686 3.900661 4.642157 4.330180 2.820523 43 C 7.812398 6.985746 7.949608 6.869088 5.042098 44 H 7.048396 6.567536 7.388065 5.816338 4.715976 45 C 7.807178 6.837784 7.822460 7.107000 5.021552 46 H 7.010786 5.973713 6.872460 6.740287 4.625845 47 H 8.806094 7.973567 8.957508 7.779338 5.972859 48 H 8.797536 7.741071 8.755324 8.151133 5.941221 49 H 4.420851 5.123237 5.298351 2.605670 4.337145 50 H 9.330738 8.399407 9.245179 8.895726 7.059885 21 22 23 24 25 21 H 0.000000 22 H 4.281320 0.000000 23 H 2.472773 2.474036 0.000000 24 H 9.343651 7.451975 9.177035 0.000000 25 H 8.670306 6.345380 8.144406 1.755490 0.000000 26 C 9.110314 8.349514 9.472024 2.673220 3.412058 27 C 9.102278 7.719958 9.064067 2.146938 2.195696 28 H 5.206479 3.827395 4.069115 7.270094 5.839402 29 H 7.173707 4.355064 6.278627 3.543217 2.070991 30 H 5.004835 5.361228 5.659971 5.168876 4.741541 31 H 9.427344 9.007530 9.923611 3.727469 4.299513 32 H 9.946682 9.063359 10.314428 2.559525 3.771810 33 H 8.585745 7.325346 8.500233 3.057060 2.523937 34 H 7.207603 7.275817 7.953910 3.949606 4.295198 35 H 8.121860 7.902789 8.862470 3.370819 4.374541 36 H 6.617815 3.556578 5.144058 5.884309 4.252698 37 H 4.227470 4.776512 4.417303 6.980133 6.013611 38 C 6.323468 5.459842 6.701898 5.322149 5.675441 39 C 6.339970 5.140840 6.456782 6.337123 6.495977 40 C 7.637052 6.634922 8.024871 4.788126 5.540639 41 C 7.628988 6.081063 7.580720 6.821349 7.107444 42 H 5.508199 4.427288 5.554845 6.978806 6.908233 43 C 8.739394 7.391121 8.957733 5.407110 6.242770 44 H 7.921133 7.148354 8.454865 4.226358 5.210694 45 C 8.736131 7.147545 8.761326 6.408393 6.992814 46 H 7.890863 6.192389 7.672290 7.740961 7.900223 47 H 9.728904 8.355233 9.972644 5.396422 6.470247 48 H 9.723452 7.967985 9.656263 7.084222 7.715844 49 H 5.010818 6.088192 6.349281 6.427423 6.742490 50 H 10.144695 8.568867 10.002261 2.506722 2.610128 26 27 28 29 30 26 C 0.000000 27 C 1.534371 0.000000 28 H 7.257912 6.461122 0.000000 29 H 4.889229 3.825697 4.269450 0.000000 30 H 4.223703 4.352045 4.276181 4.282635 0.000000 31 H 1.091999 2.193722 7.530271 5.686939 4.444543 32 H 1.093419 2.149461 8.236889 5.474289 5.175397 33 H 2.169105 1.096026 5.605674 3.657037 3.846490 34 H 2.191382 3.065462 6.318446 4.909730 2.422732 35 H 2.207208 3.368748 7.618550 5.325763 3.806616 36 H 6.715872 5.596329 2.474842 2.448559 4.934607 37 H 6.231408 5.946691 2.475011 4.934660 2.460075 38 C 6.267747 6.490705 7.514452 5.191291 5.089645 39 C 7.538934 7.605186 7.848547 5.696762 6.065486 40 C 5.889141 6.233876 8.427010 5.546676 5.705792 41 C 8.336313 8.366210 8.981757 6.447372 7.338020 42 H 8.058528 8.054084 7.399487 5.813130 6.011261 43 C 6.874003 7.137126 9.491990 6.314265 7.041327 44 H 5.025812 5.557593 8.461097 5.548398 5.339960 45 C 8.044224 8.157533 9.743250 6.728712 7.762694 46 H 9.341394 9.290657 9.410267 7.066156 8.142655 47 H 6.901998 7.237282 10.264948 6.850128 7.661976 48 H 8.872905 8.953649 10.675244 7.519220 8.816028 49 H 6.194740 6.802122 7.277742 6.285194 3.972611 50 H 2.182434 1.090410 7.184215 4.456279 5.403836 31 32 33 34 35 31 H 0.000000 32 H 1.760358 0.000000 33 H 2.466595 3.051149 0.000000 34 H 2.379336 3.018980 3.051253 0.000000 35 H 2.792302 2.376683 3.876539 1.739528 0.000000 36 H 7.267938 7.499909 5.001974 6.376589 7.254237 37 H 6.319386 7.271136 5.112733 4.730364 6.228880 38 C 7.131556 6.450309 6.809207 5.296249 4.669643 39 C 8.428618 7.732066 7.875288 6.584983 6.046671 40 C 6.809886 5.838114 6.764348 5.305178 4.255390 41 C 9.292596 8.381110 8.756459 7.641146 6.885644 42 H 8.895564 8.374518 8.186629 6.915904 6.626129 43 C 7.847499 6.666659 7.767867 6.565255 5.374636 44 H 5.911007 4.909717 6.155700 4.533086 3.292164 45 C 9.035102 7.910619 8.708572 7.633671 6.602074 46 H 10.302257 9.409892 9.638784 8.623203 7.939248 47 H 7.874567 6.525651 7.988387 6.864934 5.479256 48 H 9.885212 8.653335 9.560925 8.610843 7.497167 49 H 6.708877 6.613265 6.873958 4.437821 4.319232 50 H 2.621178 2.427168 1.761836 4.053084 4.215706 36 37 38 39 40 36 H 0.000000 37 H 4.279813 0.000000 38 C 6.826073 6.789983 0.000000 39 C 7.071203 7.417833 1.396002 0.000000 40 C 7.524095 7.675938 1.398719 2.393161 0.000000 41 C 7.940191 8.723642 2.426421 1.389586 2.768102 42 H 6.822994 7.043606 2.150451 1.084766 3.381687 43 C 8.346718 8.943539 2.429241 2.772714 1.387229 44 H 7.641843 7.519590 2.151376 3.380596 1.085415 45 C 8.536934 9.412871 2.806253 2.405177 2.402020 46 H 8.347508 9.323732 3.403793 2.146302 3.850937 47 H 9.027968 9.688368 3.407297 3.855542 2.145795 48 H 9.338400 10.449875 3.889143 3.387400 3.384511 49 H 7.485961 5.728599 2.763134 3.669361 3.534790 50 H 6.164893 6.854480 7.406489 8.492059 7.041615 41 42 43 44 45 41 C 0.000000 42 H 2.139422 0.000000 43 C 2.401633 3.857397 0.000000 44 H 3.853465 4.285005 2.137657 0.000000 45 C 1.387278 3.382370 1.388786 3.380752 0.000000 46 H 1.082841 2.459196 3.383861 4.936305 2.144660 47 H 3.383926 4.940230 1.082833 2.459374 2.146508 48 H 2.145835 4.275300 2.146984 4.274269 1.082892 49 H 4.893594 3.747528 4.792697 3.502115 5.359401 50 H 9.155971 8.983977 7.823785 6.354255 8.853158 46 47 48 49 50 46 H 0.000000 47 H 4.279671 0.000000 48 H 2.472099 2.474050 0.000000 49 H 5.707619 5.552252 6.409280 0.000000 50 H 10.068515 7.815833 9.573609 7.853540 0.000000 Symmetry turned off by external request. Stoichiometry C22H25OPSi Framework group C1[X(C22H25OPSi)] Deg. of freedom 144 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2218701 0.2004690 0.1277086 Leave Link 202 at Thu May 5 10:05:55 2016, MaxMem= 1073741824 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. 937 basis functions, 1511 primitive gaussians, 1062 cartesian basis functions 97 alpha electrons 97 beta electrons nuclear repulsion energy 2549.8955869154 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= 50 NActive= 50 NUniq= 50 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= -0.0043896996 Hartrees. Nuclear repulsion after empirical dispersion term = 2549.8911972158 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= 50. 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 : 1,4-Dioxane, Eps= 2.079130 Eps(inf)= 1.922800 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 50 GePol: Total number of spheres = 50 GePol: Number of exposed spheres = 49 ( 98.00%) GePol: Number of points = 3766 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 = 254 GePol: Fraction of low-weight points (<1% of avg) = 6.74% GePol: Cavity surface area = 409.249 Ang**2 GePol: Cavity volume = 526.038 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0092092157 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2549.8819880001 Hartrees. Leave Link 301 at Thu May 5 10:05:55 2016, MaxMem= 1073741824 cpu: 0.5 (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= 72010 NPrTT= 221433 LenC2= 62509 LenP2D= 133484. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 937 RedAO= T EigKep= 5.72D-06 NBF= 937 NBsUse= 937 1.00D-06 EigRej= -1.00D+00 NBFU= 937 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= 1035 1035 1035 1035 1035 MxSgAt= 50 MxSgA2= 50. Leave Link 302 at Thu May 5 10:06:00 2016, MaxMem= 1073741824 cpu: 19.0 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 5 10:06:00 2016, MaxMem= 1073741824 cpu: 1.3 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "red1_m1IRC2r_H25C22OSiP_m062xdef2tzvp_373diosmd.chk" B after Tr= -0.000029 -0.000103 -0.000249 Rot= 1.000000 0.000103 0.000009 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= -1558.87322103096 Leave Link 401 at Thu May 5 10:06:25 2016, MaxMem= 1073741824 cpu: 99.6 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 3402318 IEndB= 3402318 NGot= 1073741824 MDV= 1071472637 LenX= 1071472637 LenY= 1070343731 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= 42548268. Iteration 1 A*A^-1 deviation from unit magnitude is 1.18D-14 for 2672. Iteration 1 A*A^-1 deviation from orthogonality is 9.17D-15 for 3171 686. Iteration 1 A^-1*A deviation from unit magnitude is 1.13D-14 for 3001. Iteration 1 A^-1*A deviation from orthogonality is 1.23D-14 for 1270 1201. E= -1559.45387164196 DIIS: error= 2.85D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1559.45387164196 IErMin= 1 ErrMin= 2.85D-04 ErrMax= 2.85D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.20D-04 BMatP= 2.20D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.85D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.696 Goal= None Shift= 0.000 RMSDP=3.23D-05 MaxDP=2.16D-03 OVMax= 2.30D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 3.22D-05 CP: 1.00D+00 E= -1559.45415794614 Delta-E= -0.000286304183 Rises=F Damp=F DIIS: error= 7.82D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1559.45415794614 IErMin= 2 ErrMin= 7.82D-05 ErrMax= 7.82D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.19D-06 BMatP= 2.20D-04 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= 0.290 Goal= None Shift= 0.000 RMSDP=5.36D-06 MaxDP=2.23D-04 DE=-2.86D-04 OVMax= 7.13D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 4.46D-06 CP: 1.00D+00 1.09D+00 E= -1559.45417272941 Delta-E= -0.000014783266 Rises=F Damp=F DIIS: error= 2.58D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1559.45417272941 IErMin= 3 ErrMin= 2.58D-05 ErrMax= 2.58D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-06 BMatP= 6.19D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.451D-01 0.326D+00 0.719D+00 Coeff: -0.451D-01 0.326D+00 0.719D+00 Gap= 0.290 Goal= None Shift= 0.000 RMSDP=1.91D-06 MaxDP=1.46D-04 DE=-1.48D-05 OVMax= 2.66D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.85D-06 CP: 1.00D+00 1.11D+00 9.74D-01 E= -1559.45417418890 Delta-E= -0.000001459493 Rises=F Damp=F DIIS: error= 1.44D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1559.45417418890 IErMin= 4 ErrMin= 1.44D-05 ErrMax= 1.44D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.51D-07 BMatP= 1.44D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.310D-03-0.789D-01 0.304D+00 0.775D+00 Coeff: 0.310D-03-0.789D-01 0.304D+00 0.775D+00 Gap= 0.290 Goal= None Shift= 0.000 RMSDP=9.35D-07 MaxDP=4.82D-05 DE=-1.46D-06 OVMax= 1.26D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 6.00D-07 CP: 1.00D+00 1.11D+00 1.11D+00 8.04D-01 E= -1559.45417457828 Delta-E= -0.000000389380 Rises=F Damp=F DIIS: error= 7.09D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1559.45417457828 IErMin= 5 ErrMin= 7.09D-06 ErrMax= 7.09D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.49D-08 BMatP= 3.51D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.299D-02-0.621D-01 0.113D+00 0.397D+00 0.549D+00 Coeff: 0.299D-02-0.621D-01 0.113D+00 0.397D+00 0.549D+00 Gap= 0.290 Goal= None Shift= 0.000 RMSDP=3.21D-07 MaxDP=2.06D-05 DE=-3.89D-07 OVMax= 5.14D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.99D-07 CP: 1.00D+00 1.11D+00 1.12D+00 9.11D-01 7.60D-01 E= -1559.45417462300 Delta-E= -0.000000044723 Rises=F Damp=F DIIS: error= 1.40D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1559.45417462300 IErMin= 6 ErrMin= 1.40D-06 ErrMax= 1.40D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.31D-09 BMatP= 4.49D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.101D-02-0.103D-01-0.609D-02 0.219D-01 0.184D+00 0.809D+00 Coeff: 0.101D-02-0.103D-01-0.609D-02 0.219D-01 0.184D+00 0.809D+00 Gap= 0.290 Goal= None Shift= 0.000 RMSDP=9.58D-08 MaxDP=3.43D-06 DE=-4.47D-08 OVMax= 1.16D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 6.38D-08 CP: 1.00D+00 1.11D+00 1.13D+00 9.10D-01 8.52D-01 CP: 8.95D-01 E= -1559.45417462578 Delta-E= -0.000000002774 Rises=F Damp=F DIIS: error= 4.11D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1559.45417462578 IErMin= 7 ErrMin= 4.11D-07 ErrMax= 4.11D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.17D-10 BMatP= 2.31D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.868D-04 0.208D-02-0.122D-01-0.273D-01 0.150D-01 0.278D+00 Coeff-Com: 0.745D+00 Coeff: 0.868D-04 0.208D-02-0.122D-01-0.273D-01 0.150D-01 0.278D+00 Coeff: 0.745D+00 Gap= 0.290 Goal= None Shift= 0.000 RMSDP=3.42D-08 MaxDP=1.78D-06 DE=-2.77D-09 OVMax= 5.21D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 2.53D-08 CP: 1.00D+00 1.11D+00 1.13D+00 9.14D-01 8.57D-01 CP: 9.92D-01 9.06D-01 E= -1559.45417462618 Delta-E= -0.000000000399 Rises=F Damp=F DIIS: error= 2.82D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1559.45417462618 IErMin= 8 ErrMin= 2.82D-07 ErrMax= 2.82D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.22D-11 BMatP= 2.17D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.814D-04 0.255D-02-0.613D-02-0.182D-01-0.153D-01 0.523D-01 Coeff-Com: 0.421D+00 0.564D+00 Coeff: -0.814D-04 0.255D-02-0.613D-02-0.182D-01-0.153D-01 0.523D-01 Coeff: 0.421D+00 0.564D+00 Gap= 0.290 Goal= None Shift= 0.000 RMSDP=1.20D-08 MaxDP=5.87D-07 DE=-3.99D-10 OVMax= 2.40D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 7.98D-09 CP: 1.00D+00 1.11D+00 1.13D+00 9.14D-01 8.62D-01 CP: 9.88D-01 9.95D-01 7.61D-01 E= -1559.45417462619 Delta-E= -0.000000000013 Rises=F Damp=F DIIS: error= 4.05D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1559.45417462619 IErMin= 9 ErrMin= 4.05D-08 ErrMax= 4.05D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.13D-12 BMatP= 7.22D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.333D-04 0.765D-03-0.139D-02-0.463D-02-0.624D-02 0.709D-03 Coeff-Com: 0.102D+00 0.202D+00 0.706D+00 Coeff: -0.333D-04 0.765D-03-0.139D-02-0.463D-02-0.624D-02 0.709D-03 Coeff: 0.102D+00 0.202D+00 0.706D+00 Gap= 0.290 Goal= None Shift= 0.000 RMSDP=3.03D-09 MaxDP=1.43D-07 DE=-1.27D-11 OVMax= 4.50D-07 Error on total polarization charges = 0.01183 SCF Done: E(RM062X) = -1559.45417463 A.U. after 9 cycles NFock= 9 Conv=0.30D-08 -V/T= 2.0037 KE= 1.553658560004D+03 PE=-8.758317626664D+03 EE= 3.095322904034D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.78 (included in total energy above) Leave Link 502 at Thu May 5 11:26:26 2016, MaxMem= 1073741824 cpu: 19181.8 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Thu May 5 11:26:26 2016, MaxMem= 1073741824 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: 1 937 NBasis= 937 NAE= 97 NBE= 97 NFC= 0 NFV= 0 NROrb= 937 NOA= 97 NOB= 97 NVA= 840 NVB= 840 **** Warning!!: The largest alpha MO coefficient is 0.43035644D+02 Leave Link 801 at Thu May 5 11:26:27 2016, MaxMem= 1073741824 cpu: 0.1 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Thu May 5 11:26:27 2016, MaxMem= 1073741824 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 May 5 11:26:27 2016, MaxMem= 1073741824 cpu: 1.3 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Thu May 5 11:26:27 2016, MaxMem= 1073741824 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Thu May 5 11:26:27 2016, MaxMem= 1073741824 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= 72010 NPrTT= 221433 LenC2= 62509 LenP2D= 133484. 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 = 275 Leave Link 701 at Thu May 5 11:27:25 2016, MaxMem= 1073741824 cpu: 231.3 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu May 5 11:27:25 2016, MaxMem= 1073741824 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 May 5 11:47:58 2016, MaxMem= 1073741824 cpu: 4926.8 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 6.24601492D-01 3.05372169D-01 6.16423719D-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 -0.000121861 0.000477093 -0.000244120 2 6 -0.000068689 0.000010601 -0.000010140 3 6 -0.000012519 -0.000045700 0.000013564 4 6 0.000051452 0.000002987 -0.000085552 5 6 -0.000196673 -0.000016775 0.000022527 6 6 -0.000087946 0.000006291 -0.000033740 7 6 -0.000066064 -0.000124564 -0.000012148 8 8 0.000049760 0.000172302 0.000093332 9 14 0.000070274 0.000027886 0.000133575 10 1 0.000044180 0.000015500 0.000006964 11 6 -0.000228755 0.000252005 0.000534478 12 6 -0.000265750 0.000379731 -0.001082196 13 6 0.000040787 0.000037389 0.000072036 14 6 0.000034078 0.000005193 0.000001132 15 6 0.000038834 -0.000057391 0.000018158 16 6 -0.000053435 -0.000028717 -0.000003379 17 6 -0.000065529 -0.000087620 0.000013211 18 6 -0.000069251 -0.000123865 -0.000069495 19 1 0.000005448 -0.000016922 0.000016649 20 1 -0.000004377 0.000014735 -0.000004703 21 1 0.000012464 0.000000006 0.000004397 22 1 -0.000007559 0.000028034 -0.000030747 23 1 -0.000013119 0.000041816 -0.000013993 24 1 -0.000145310 0.000031021 0.000034893 25 1 0.000532651 -0.000329384 0.000870327 26 6 0.000870498 0.000640001 -0.000195501 27 6 -0.000280662 -0.000531991 -0.001095507 28 1 -0.000003412 0.000027642 -0.000010753 29 1 -0.000027796 0.000006166 0.000098301 30 1 0.000008338 -0.000028534 0.000001828 31 1 -0.000739872 -0.000102759 0.000954576 32 1 0.000624140 -0.000449242 -0.000143849 33 1 -0.000396944 0.000274067 0.000045127 34 1 0.000173071 -0.000268153 -0.000114392 35 1 0.000132559 -0.000080492 0.000077992 36 1 0.000012643 0.000002721 0.000087036 37 1 0.000034920 -0.000026451 -0.000054822 38 6 0.000075894 -0.000032734 0.000026137 39 6 0.000007911 -0.000078696 0.000106988 40 6 -0.000112477 -0.000020767 0.000046035 41 6 0.000090181 -0.000136859 0.000012445 42 1 0.000005874 -0.000063842 0.000004580 43 6 0.000011392 -0.000081177 -0.000074797 44 1 0.000013042 0.000081086 -0.000047113 45 6 -0.000096612 -0.000165430 0.000015441 46 1 -0.000021385 -0.000046208 0.000020179 47 1 -0.000025753 0.000100950 -0.000018528 48 1 0.000025777 0.000012366 -0.000001187 49 1 -0.000002372 -0.000000632 -0.000003548 50 1 0.000147954 0.000297319 0.000018304 ------------------------------------------------------------------- Cartesian Forces: Max 0.001095507 RMS 0.000244733 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Thu May 5 11:47:58 2016, MaxMem= 1073741824 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 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 0.243014 1.946476 -0.035965 2 6 1.644704 0.863118 0.414986 3 6 1.954696 0.604609 1.747729 4 6 2.406537 0.256906 -0.581524 5 6 3.004380 -0.241515 2.077653 6 6 3.469379 -0.570434 -0.252869 7 6 3.769442 -0.823310 1.078475 8 8 -0.327021 0.787355 -1.266879 9 14 -1.098670 -0.638981 -1.321686 10 1 -0.955089 1.675997 0.647001 11 6 0.521585 3.112530 -1.445940 12 6 0.663752 3.359334 1.163663 13 6 -0.041278 -2.054598 -0.702611 14 6 0.574830 -2.924528 -1.603885 15 6 0.238328 -2.215245 0.658066 16 6 1.446705 -3.914917 -1.167954 17 6 1.110655 -3.197787 1.100910 18 6 1.718107 -4.048972 0.185617 19 1 0.374824 -2.825933 -2.665767 20 1 -0.226419 -1.556434 1.385583 21 1 1.913966 -4.580041 -1.883662 22 1 1.321914 -3.298929 2.158358 23 1 2.399951 -4.817074 0.529270 24 1 -0.262772 3.931520 1.297368 25 1 0.983325 3.037408 2.151505 26 6 1.081970 4.444579 -0.955307 27 6 1.683632 4.218182 0.437906 28 1 4.588822 -1.482802 1.334983 29 1 1.361987 1.039053 2.541626 30 1 2.148607 0.412398 -1.621246 31 1 1.813675 4.844129 -1.660593 32 1 0.275763 5.178510 -0.872002 33 1 2.633523 3.678110 0.352449 34 1 1.205775 2.588972 -2.114423 35 1 -0.418468 3.198983 -1.989205 36 1 3.219665 -0.448234 3.118216 37 1 4.052522 -1.032581 -1.038909 38 6 -2.679823 -0.527665 -0.314713 39 6 -3.202305 -1.609743 0.395881 40 6 -3.393505 0.675024 -0.290050 41 6 -4.390059 -1.496232 1.108134 42 1 -2.672312 -2.556218 0.398979 43 6 -4.579776 0.796498 0.418759 44 1 -3.012872 1.533125 -0.834943 45 6 -5.079060 -0.292224 1.121701 46 1 -4.776182 -2.347306 1.655057 47 1 -5.115263 1.737639 0.424678 48 1 -6.003711 -0.201631 1.677998 49 1 -1.417316 -0.935836 -2.738426 50 1 1.890693 5.163772 0.939882 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.35471 NET REACTION COORDINATE UP TO THIS POINT = 14.00712 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. Point Number 40 in REVERSE 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 Thu May 5 11:48:00 2016, MaxMem= 1073741824 cpu: 7.9 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.244503 1.955575 -0.036879 2 6 0 1.641541 0.866398 0.416207 3 6 0 1.946778 0.602021 1.749118 4 6 0 2.404791 0.261767 -0.580654 5 6 0 2.992785 -0.248800 2.078916 6 6 0 3.464079 -0.570126 -0.252078 7 6 0 3.759071 -0.829232 1.079532 8 8 0 -0.329027 0.794339 -1.263688 9 14 0 -1.095937 -0.635107 -1.317103 10 1 0 -0.956544 1.693759 0.645904 11 6 0 0.532531 3.115054 -1.448550 12 6 0 0.671766 3.369616 1.159404 13 6 0 -0.037387 -2.051274 -0.700495 14 6 0 0.575719 -2.921259 -1.603947 15 6 0 0.240364 -2.217687 0.659895 16 6 0 1.442546 -3.917240 -1.170465 17 6 0 1.107496 -3.206057 1.100349 18 6 0 1.711728 -4.057301 0.182952 19 1 0 0.376930 -2.818551 -2.665667 20 1 0 -0.222065 -1.559234 1.389218 21 1 0 1.907283 -4.582308 -1.887906 22 1 0 1.316905 -3.311894 2.157717 23 1 0 2.389061 -4.830246 0.524840 24 1 0 -0.253428 3.943213 1.302145 25 1 0 1.003750 3.045815 2.146002 26 6 0 1.093511 4.447887 -0.963800 27 6 0 1.689505 4.225284 0.427965 28 1 0 4.575101 -1.492817 1.336160 29 1 0 1.352666 1.034861 2.543370 30 1 0 2.150609 0.421774 -1.620816 31 1 0 1.825476 4.847979 -1.662999 32 1 0 0.289438 5.179557 -0.888581 33 1 0 2.637814 3.685532 0.345175 34 1 0 1.216152 2.584270 -2.112210 35 1 0 -0.404484 3.200843 -1.994919 36 1 0 3.203667 -0.460702 3.119757 37 1 0 4.048202 -1.031099 -1.038348 38 6 0 -2.677548 -0.529621 -0.309977 39 6 0 -3.195512 -1.613140 0.402299 40 6 0 -3.397945 0.669590 -0.289709 41 6 0 -4.385377 -1.504402 1.111789 42 1 0 -2.660436 -2.557041 0.408711 43 6 0 -4.586516 0.786165 0.416057 44 1 0 -3.021305 1.528567 -0.836512 45 6 0 -5.081300 -0.303974 1.120586 46 1 0 -4.767926 -2.356575 1.659904 47 1 0 -5.127871 1.724449 0.417540 48 1 0 -6.007992 -0.217386 1.674114 49 1 0 -1.414523 -0.931764 -2.733916 50 1 0 1.900611 5.173176 0.925285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.828471 0.000000 3 C 2.814184 1.392737 0.000000 4 C 2.798485 1.393507 2.398621 0.000000 5 C 4.109612 2.415394 1.388090 2.771232 0.000000 6 C 4.097700 2.414923 2.771447 1.386398 2.399771 7 C 4.621007 2.792686 2.404420 2.404282 1.386673 8 O 1.783947 2.590440 3.780645 2.867740 4.826549 9 Si 3.185496 3.571087 4.493363 3.688066 5.329148 10 H 1.406148 2.736298 3.292149 3.854038 4.628634 11 C 1.849369 3.124687 4.305868 3.521341 5.459979 12 C 1.900831 2.785481 3.103707 3.961048 4.396086 13 C 4.071202 3.546637 4.120375 3.365821 4.489541 14 C 5.133119 4.423047 5.053350 3.811074 5.152447 15 C 4.231031 3.396213 3.471168 3.517299 3.669598 16 C 6.100023 5.043840 5.403882 4.328729 5.139958 17 C 5.355416 4.163910 3.953069 4.066269 3.641054 18 C 6.193202 4.929721 4.921119 4.440471 4.443024 19 H 5.451636 4.967498 5.801298 4.236491 5.996447 20 H 3.821690 3.209902 3.082926 3.754572 3.539517 21 H 6.995359 5.921821 6.332991 5.041973 5.974386 22 H 5.806249 4.538323 3.985277 4.631763 3.492467 23 H 7.138769 5.746507 5.586054 5.210658 4.875374 24 H 2.447780 3.720562 4.025450 4.915700 5.358568 25 H 2.555396 2.854615 2.649329 4.141074 3.849058 26 C 2.791347 3.877089 4.783165 4.403392 5.909673 27 C 2.730511 3.359249 3.865186 4.151917 4.943845 28 H 5.703571 3.875305 3.386291 3.385704 2.145458 29 H 2.955236 2.153289 1.082200 3.385878 2.133892 30 H 2.914557 2.146230 3.380901 1.082658 3.853173 31 H 3.675560 4.495544 5.448432 4.747675 6.429751 32 H 3.334888 4.704677 5.536972 5.362293 6.751384 33 H 2.977693 2.990839 3.457835 3.554381 4.314027 34 H 2.376207 3.086248 4.401474 3.025317 5.361739 35 H 2.409523 3.930570 5.128364 4.304688 6.327528 36 H 4.955744 3.392730 2.141916 3.853986 1.082924 37 H 4.938754 3.392381 3.853963 2.140511 3.382785 38 C 3.845668 4.596819 5.186991 5.150702 6.159411 39 C 4.976173 5.435566 5.758820 5.987058 6.554958 40 C 3.871060 5.092491 5.720790 5.824321 6.877154 41 C 5.892933 6.513698 6.703685 7.217346 7.546465 42 H 5.385251 5.497909 5.744805 5.880565 6.330597 43 C 4.991134 6.228574 6.670449 7.081441 7.828286 44 H 3.389285 4.873388 5.676779 5.577882 6.915781 45 C 5.899955 6.860212 7.114054 7.697782 8.130947 46 H 6.826283 7.281181 7.338154 7.957617 8.052758 47 H 5.396510 6.823576 7.285850 7.738012 8.520501 48 H 6.836881 7.827660 7.997213 8.722871 9.009929 49 H 4.285219 4.743015 5.809340 4.544031 6.561566 50 H 3.744517 4.344492 4.645028 5.161781 5.649914 6 7 8 9 10 6 C 0.000000 7 C 1.388288 0.000000 8 O 4.156053 4.983895 0.000000 9 Si 4.683187 5.417808 1.623058 0.000000 10 H 5.047123 5.365681 2.202107 3.049007 0.000000 11 C 4.858607 5.688510 2.482373 4.090586 2.936692 12 C 5.030990 5.212308 3.674917 5.029480 2.392399 13 C 3.828203 4.367491 2.915434 1.872502 4.084472 14 C 3.962070 4.659545 3.839272 2.846612 5.357989 15 C 3.733429 3.805942 3.618933 2.863351 4.090500 16 C 4.016616 4.468173 5.034495 4.151842 6.366957 17 C 3.785588 3.560980 4.863685 4.160405 5.336195 18 C 3.926879 3.926308 5.458558 4.673816 6.356783 19 H 4.517888 5.424277 3.939148 2.958950 5.753746 20 H 4.154497 4.059341 3.548050 2.990290 3.416715 21 H 4.604037 5.130340 5.856540 4.992548 7.349198 22 H 4.234946 3.645582 5.592518 5.006133 5.701817 23 H 4.461826 4.265293 6.497907 5.756488 7.332828 24 H 6.050264 6.239065 4.062588 5.341469 2.446440 25 H 4.987889 4.872899 4.297840 5.472748 2.814445 26 C 5.595229 6.255270 3.932170 5.545749 3.791977 27 C 5.158248 5.500525 4.325222 5.867482 3.668472 28 H 2.146679 1.082640 6.003397 6.319505 6.421045 29 H 3.853386 3.377640 4.168889 4.867001 3.060551 30 H 2.140680 3.382905 2.532773 3.427724 4.050970 31 H 5.833659 6.594770 4.607964 6.222421 4.797892 32 H 6.598661 7.212306 4.444473 5.992763 4.007231 33 H 4.376076 4.709521 4.444051 5.947435 4.120316 34 H 4.296914 5.320305 2.512254 4.042565 3.622266 35 H 5.676573 6.559645 2.516278 3.956268 3.090310 36 H 3.383647 2.146347 5.767985 6.180837 5.298019 37 H 1.082551 2.147036 4.747962 5.166883 5.942141 38 C 6.142033 6.591704 2.859717 1.878011 2.969677 39 C 6.772462 7.031314 4.097340 2.884633 4.000987 40 C 6.973212 7.439366 3.222182 2.838488 2.807977 41 C 8.021656 8.172449 5.232692 4.180383 4.711919 42 H 6.472570 6.681721 4.411818 3.019922 4.585718 43 C 8.191338 8.526343 4.576879 4.148253 3.748768 44 H 6.841512 7.429935 2.823107 2.935898 2.547172 45 C 8.659016 8.856057 5.429102 4.683493 4.607589 46 H 8.637881 8.682124 6.178953 5.030858 5.653320 47 H 8.918244 9.270235 5.169191 4.983271 4.177687 48 H 9.672371 9.804254 6.473400 5.766295 5.497892 49 H 5.485532 6.427984 2.513822 1.482181 4.304219 50 H 6.067629 6.285425 5.379322 6.909685 4.510846 11 12 13 14 15 11 C 0.000000 12 C 2.624044 0.000000 13 C 5.251222 5.774788 0.000000 14 C 6.038467 6.871713 1.396065 0.000000 15 C 5.741866 5.626151 1.398392 2.394255 0.000000 16 C 7.096381 7.688996 2.427530 1.389703 2.771992 17 C 6.839876 6.590358 2.426380 2.770760 1.386648 18 C 7.449495 7.562677 2.804287 2.402939 2.403449 19 H 6.059146 7.280900 2.149947 1.085042 3.382166 20 H 5.520082 5.014511 2.154787 3.383874 1.085961 21 H 7.831498 8.604981 3.405557 2.147738 3.855041 22 H 7.411212 6.786414 3.404798 3.853838 2.144691 23 H 8.394567 8.401756 3.887387 3.385879 3.385351 24 H 2.978238 1.097895 6.323853 7.500255 6.213936 25 H 3.625968 1.090155 5.930163 7.060545 5.522293 26 C 1.525164 2.418373 6.602072 7.414999 6.913329 27 C 2.468300 1.517551 6.606872 7.512806 6.608000 28 H 6.732716 6.237830 5.072956 5.165242 4.446652 29 H 4.575505 2.798226 4.688192 5.784010 3.919663 30 H 3.146682 4.313510 3.427868 3.695460 3.977113 31 H 2.172722 3.388592 7.210850 7.869335 7.604738 32 H 2.152866 2.759765 7.240657 8.137378 7.557738 33 H 2.824024 2.151305 6.415689 7.190340 6.379248 34 H 1.090649 3.408310 5.005254 5.565907 5.629877 35 H 1.088061 3.337147 5.421718 6.212390 6.068306 36 H 6.386739 4.992479 5.256299 5.939177 4.233093 37 H 5.451495 5.966299 4.224564 3.993838 4.334933 38 C 4.988448 5.346123 3.072195 4.240051 3.507767 39 C 6.299187 6.352708 3.373703 4.467481 3.498154 40 C 4.771986 5.094371 4.343409 5.514655 4.740824 41 C 7.216683 7.023746 4.742200 5.830538 4.702176 42 H 6.768834 6.840495 2.892495 3.828335 2.931364 43 C 5.924958 5.905618 5.476525 6.668889 5.690462 44 H 3.939706 4.583876 4.662353 5.773083 5.187691 45 C 7.057288 6.826020 5.640076 6.802583 5.674033 46 H 8.227761 7.913912 5.295535 6.286981 5.109039 47 H 6.120149 6.073939 6.435769 7.628890 6.664618 48 H 7.977131 7.599387 6.682068 7.835934 6.638659 49 H 4.671180 6.165421 2.699001 3.032488 3.988760 50 H 3.426747 2.194926 7.654520 8.583252 7.579690 16 17 18 19 20 16 C 0.000000 17 C 2.403047 0.000000 18 C 1.387016 1.389723 0.000000 19 H 2.139693 3.855744 3.380949 0.000000 20 H 3.857862 2.136165 3.381563 4.287979 0.000000 21 H 1.083059 3.385763 2.145304 2.461246 4.940915 22 H 3.385118 1.083089 2.147374 4.938823 2.455776 23 H 2.145584 2.147466 1.083103 4.274918 4.273716 24 H 8.412898 7.280446 8.314003 7.865261 5.503225 25 H 7.725001 6.339563 7.403314 7.611560 4.825124 26 C 8.374956 7.927406 8.604386 7.497397 6.584295 27 C 8.301606 7.484361 8.286238 7.804423 6.167557 28 H 4.687633 3.874930 4.013150 5.949524 4.797919 29 H 6.190635 4.486402 5.624110 6.552474 3.246718 30 H 4.419413 4.653383 4.848536 3.838926 4.314426 31 H 8.787394 8.545120 9.095300 7.866340 7.386530 32 H 9.173921 8.656996 9.406946 8.193620 7.131712 33 H 7.843977 7.099729 7.799706 7.515308 6.064363 34 H 6.573262 6.622705 7.044418 5.495551 5.612227 35 H 7.399889 7.274279 7.867791 6.106850 5.843286 36 H 5.784048 4.001114 4.877113 6.857188 3.992140 37 H 3.890592 4.237006 4.013550 4.395610 4.940363 38 C 5.402923 4.845501 5.652720 4.485344 3.158601 39 C 5.412397 4.641178 5.486624 4.860841 3.133417 40 C 6.726447 6.103433 6.976795 5.662330 4.227608 41 C 6.707843 5.750427 6.674932 6.218981 4.172905 42 H 4.601999 3.885472 4.627911 4.329640 2.811168 43 C 7.809524 6.987694 7.948672 6.864896 5.049394 44 H 7.049419 6.573819 7.392079 5.813024 4.724843 45 C 7.801614 6.835473 7.817408 7.102893 5.025934 46 H 7.001187 5.962827 6.860013 6.737472 4.623189 47 H 8.804590 7.978466 8.959006 7.774822 5.982781 48 H 8.791533 7.738961 8.750005 8.146593 5.946316 49 H 4.418177 5.121970 5.296277 2.602677 4.337731 50 H 9.340110 8.418504 9.262204 8.892931 7.074343 21 22 23 24 25 21 H 0.000000 22 H 4.281304 0.000000 23 H 2.472838 2.474105 0.000000 24 H 9.355726 7.472251 9.195680 0.000000 25 H 8.676235 6.365428 8.159632 1.760090 0.000000 26 C 9.113760 8.367077 9.485687 2.683924 3.412438 27 C 9.109576 7.742088 9.083027 2.149126 2.193868 28 H 5.201617 3.820974 4.071295 7.270920 5.831773 29 H 7.176100 4.363976 6.288725 3.546645 2.079322 30 H 5.017109 5.377048 5.678416 5.169490 4.731786 31 H 9.433324 9.024414 9.938425 3.732629 4.293194 32 H 9.945355 9.079668 10.324840 2.573428 3.777803 33 H 8.595203 7.348066 8.521304 3.056383 2.514434 34 H 7.203320 7.280603 7.956431 3.957804 4.288416 35 H 8.119924 7.913490 8.868567 3.382981 4.376573 36 H 6.613996 3.551716 5.146852 5.886399 4.252469 37 H 4.232774 4.782974 4.430555 6.980380 6.002500 38 C 6.319399 5.457675 6.697971 5.336810 5.689247 39 C 6.332418 5.131195 6.446103 6.351270 6.510005 40 C 7.634272 6.638669 8.025031 4.810259 5.563637 41 C 7.620317 6.072645 7.569594 6.840010 7.128587 42 H 5.499110 4.409996 5.538805 6.988935 6.916389 43 C 8.734883 7.394447 8.956260 5.433945 6.272943 44 H 7.920809 7.156504 8.459306 4.250354 5.234358 45 C 8.729001 7.145646 8.754905 6.432721 7.021425 46 H 7.880308 6.179451 7.657015 7.758608 7.920502 47 H 9.725414 8.362303 9.973957 5.428225 6.506179 48 H 9.715559 7.966427 9.649342 7.110833 7.748270 49 H 5.007654 6.087183 6.347039 6.434542 6.744093 50 H 10.153007 8.593952 10.023342 2.508928 2.611546 26 27 28 29 30 26 C 0.000000 27 C 1.530284 0.000000 28 H 7.259701 6.469016 0.000000 29 H 4.900628 3.842811 4.269731 0.000000 30 H 4.214109 4.344745 4.276392 4.284045 0.000000 31 H 1.088450 2.185948 7.533996 5.697101 4.438331 32 H 1.089739 2.145721 8.236319 5.485184 5.161068 33 H 2.163209 1.094293 5.616977 3.675557 3.841173 34 H 2.192477 3.060961 6.308441 4.908537 2.406464 35 H 2.205066 3.362237 7.610704 5.326831 3.793637 36 H 6.724764 5.612210 2.475341 2.448497 4.935659 37 H 6.225355 5.945006 2.475701 4.935870 2.459871 38 C 6.278850 6.498064 7.499229 5.179944 5.092597 39 C 7.549701 7.612571 7.827452 5.681726 6.067526 40 C 5.907885 6.248213 8.419556 5.543290 5.711367 41 C 8.352007 8.378610 8.963294 6.436025 7.341416 42 H 8.065044 8.057437 7.371956 5.793403 6.011528 43 C 6.897458 7.156544 9.485546 6.313572 7.047729 44 H 5.046815 5.573411 8.458999 5.549682 5.346851 45 C 8.065553 8.175433 9.731696 6.724040 7.768044 46 H 9.356333 9.302524 9.388453 7.052942 8.145457 47 H 6.930427 7.261604 10.263642 6.855074 7.669950 48 H 8.896893 8.974500 10.665027 7.516848 8.822009 49 H 6.193884 6.799090 7.263326 6.274926 3.972559 50 H 2.178553 1.091050 7.194246 4.477063 5.396383 31 32 33 34 35 31 H 0.000000 32 H 1.751878 0.000000 33 H 2.458443 3.044526 0.000000 34 H 2.386932 3.015225 3.045101 0.000000 35 H 2.792123 2.370827 3.868662 1.737925 0.000000 36 H 7.277105 7.508131 5.020931 6.371464 7.251592 37 H 6.316190 7.261059 5.113701 4.716416 6.216975 38 C 7.143281 6.460070 6.815410 5.301439 4.682116 39 C 8.439302 7.742866 7.880791 6.588155 6.058954 40 C 6.828542 5.856214 6.777121 5.317650 4.275020 41 C 9.307356 8.398255 8.766317 7.647779 6.902063 42 H 8.902231 8.380912 8.188114 6.914916 6.634756 43 C 7.869844 6.691705 7.784748 6.579991 5.397487 44 H 5.932357 4.928839 6.170455 4.549501 3.314538 45 C 9.055082 7.934147 8.723654 7.645314 6.622894 46 H 10.316017 9.426823 9.647826 8.628440 7.955014 47 H 7.901526 6.556750 8.009804 6.883717 5.505460 48 H 9.907444 8.680555 9.578560 8.624023 7.519667 49 H 6.711921 6.607344 6.871802 4.435027 4.317955 50 H 2.609714 2.426114 1.758715 4.049357 4.210837 36 37 38 39 40 36 H 0.000000 37 H 4.281172 0.000000 38 C 6.808562 6.783636 0.000000 39 C 7.047140 7.408483 1.396294 0.000000 40 C 7.515537 7.674497 1.399103 2.393890 0.000000 41 C 7.919270 8.716212 2.426581 1.389596 2.768656 42 H 6.792062 7.030526 2.151102 1.085034 3.382730 43 C 8.339762 8.942936 2.429522 2.773399 1.387226 44 H 7.639342 7.521340 2.152103 3.381615 1.085677 45 C 8.524197 9.409438 2.806324 2.405421 2.402174 46 H 8.322968 9.314589 3.404096 2.146334 3.851689 47 H 9.027258 9.690871 3.407961 3.856650 2.146060 48 H 9.327580 10.447325 3.889211 3.387578 3.384622 49 H 7.470949 5.720680 2.762686 3.670428 3.531635 50 H 6.185002 6.852811 7.416691 8.502826 7.059263 41 42 43 44 45 41 C 0.000000 42 H 2.139577 0.000000 43 C 2.402331 3.858350 0.000000 44 H 3.854279 4.286375 2.137750 0.000000 45 C 1.387593 3.382849 1.389091 3.381127 0.000000 46 H 1.083039 2.459102 3.384801 4.937317 2.145283 47 H 3.385079 4.941607 1.083257 2.459398 2.147310 48 H 2.146042 4.275671 2.147187 4.274563 1.082888 49 H 4.893192 3.750991 4.789066 3.497874 5.356917 50 H 9.172702 8.990342 7.847802 6.372782 8.876057 46 47 48 49 50 46 H 0.000000 47 H 4.281096 0.000000 48 H 2.472669 2.474735 0.000000 49 H 5.707981 5.547622 6.406326 0.000000 50 H 10.084949 7.845450 9.600255 7.851761 0.000000 Symmetry turned off by external request. Stoichiometry C22H25OPSi Framework group C1[X(C22H25OPSi)] Deg. of freedom 144 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2216654 0.2003981 0.1276065 Leave Link 202 at Thu May 5 11:48:01 2016, MaxMem= 1073741824 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. 937 basis functions, 1511 primitive gaussians, 1062 cartesian basis functions 97 alpha electrons 97 beta electrons nuclear repulsion energy 2549.5186960164 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= 50 NActive= 50 NUniq= 50 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= -0.0043868800 Hartrees. Nuclear repulsion after empirical dispersion term = 2549.5143091364 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= 50. 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 : 1,4-Dioxane, Eps= 2.079130 Eps(inf)= 1.922800 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 50 GePol: Total number of spheres = 50 GePol: Number of exposed spheres = 49 ( 98.00%) GePol: Number of points = 3759 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.27D-10 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 241 GePol: Fraction of low-weight points (<1% of avg) = 6.41% GePol: Cavity surface area = 409.179 Ang**2 GePol: Cavity volume = 525.915 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0092129521 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2549.5050961843 Hartrees. Leave Link 301 at Thu May 5 11:48:01 2016, MaxMem= 1073741824 cpu: 0.6 (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= 72010 NPrTT= 221433 LenC2= 62502 LenP2D= 133448. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 937 RedAO= T EigKep= 5.73D-06 NBF= 937 NBsUse= 937 1.00D-06 EigRej= -1.00D+00 NBFU= 937 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= 1033 1033 1033 1033 1033 MxSgAt= 50 MxSgA2= 50. Leave Link 302 at Thu May 5 11:48:06 2016, MaxMem= 1073741824 cpu: 18.9 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 5 11:48:06 2016, MaxMem= 1073741824 cpu: 1.1 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "red1_m1IRC2r_H25C22OSiP_m062xdef2tzvp_373diosmd.chk" B after Tr= 0.000143 -0.000150 -0.000178 Rot= 1.000000 0.000104 0.000023 0.000084 Ang= 0.02 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= -1558.87360921190 Leave Link 401 at Thu May 5 11:48:31 2016, MaxMem= 1073741824 cpu: 99.8 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 3402318 IEndB= 3402318 NGot= 1073741824 MDV= 1071472637 LenX= 1071472637 LenY= 1070343731 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= 42390243. Iteration 1 A*A^-1 deviation from unit magnitude is 1.41D-14 for 3423. Iteration 1 A*A^-1 deviation from orthogonality is 6.80D-15 for 2882 2419. Iteration 1 A^-1*A deviation from unit magnitude is 1.17D-14 for 3423. Iteration 1 A^-1*A deviation from orthogonality is 9.46D-15 for 2728 1244. E= -1559.45394519926 DIIS: error= 2.84D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1559.45394519926 IErMin= 1 ErrMin= 2.84D-04 ErrMax= 2.84D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.00D-04 BMatP= 2.00D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.84D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.696 Goal= None Shift= 0.000 RMSDP=3.15D-05 MaxDP=1.98D-03 OVMax= 2.00D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 3.15D-05 CP: 1.00D+00 E= -1559.45419525541 Delta-E= -0.000250056142 Rises=F Damp=F DIIS: error= 7.61D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1559.45419525541 IErMin= 2 ErrMin= 7.61D-05 ErrMax= 7.61D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.66D-06 BMatP= 2.00D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.743D-01 0.107D+01 Coeff: -0.743D-01 0.107D+01 Gap= 0.291 Goal= None Shift= 0.000 RMSDP=5.58D-06 MaxDP=3.29D-04 DE=-2.50D-04 OVMax= 6.31D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 4.96D-06 CP: 1.00D+00 1.08D+00 E= -1559.45420809790 Delta-E= -0.000012842499 Rises=F Damp=F DIIS: error= 4.70D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1559.45420809790 IErMin= 3 ErrMin= 4.70D-05 ErrMax= 4.70D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.87D-06 BMatP= 6.66D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.527D-01 0.426D+00 0.627D+00 Coeff: -0.527D-01 0.426D+00 0.627D+00 Gap= 0.290 Goal= None Shift= 0.000 RMSDP=2.21D-06 MaxDP=1.81D-04 DE=-1.28D-05 OVMax= 3.33D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.99D-06 CP: 1.00D+00 1.10D+00 8.47D-01 E= -1559.45421108803 Delta-E= -0.000002990129 Rises=F Damp=F DIIS: error= 1.23D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1559.45421108803 IErMin= 4 ErrMin= 1.23D-05 ErrMax= 1.23D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.65D-07 BMatP= 2.87D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.171D-02-0.673D-01 0.179D+00 0.890D+00 Coeff: -0.171D-02-0.673D-01 0.179D+00 0.890D+00 Gap= 0.290 Goal= None Shift= 0.000 RMSDP=9.79D-07 MaxDP=2.96D-05 DE=-2.99D-06 OVMax= 1.24D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 7.19D-07 CP: 1.00D+00 1.10D+00 9.75D-01 9.02D-01 E= -1559.45421141342 Delta-E= -0.000000325384 Rises=F Damp=F DIIS: error= 8.75D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1559.45421141342 IErMin= 5 ErrMin= 8.75D-06 ErrMax= 8.75D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.82D-08 BMatP= 2.65D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.271D-02-0.670D-01 0.543D-01 0.486D+00 0.524D+00 Coeff: 0.271D-02-0.670D-01 0.543D-01 0.486D+00 0.524D+00 Gap= 0.290 Goal= None Shift= 0.000 RMSDP=4.31D-07 MaxDP=2.06D-05 DE=-3.25D-07 OVMax= 6.44D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 2.46D-07 CP: 1.00D+00 1.10D+00 9.80D-01 1.02D+00 6.34D-01 E= -1559.45421148393 Delta-E= -0.000000070509 Rises=F Damp=F DIIS: error= 1.81D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1559.45421148393 IErMin= 6 ErrMin= 1.81D-06 ErrMax= 1.81D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.27D-09 BMatP= 6.82D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.131D-02-0.177D-01-0.335D-02 0.707D-01 0.199D+00 0.750D+00 Coeff: 0.131D-02-0.177D-01-0.335D-02 0.707D-01 0.199D+00 0.750D+00 Gap= 0.290 Goal= None Shift= 0.000 RMSDP=9.87D-08 MaxDP=3.48D-06 DE=-7.05D-08 OVMax= 1.50D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 6.61D-08 CP: 1.00D+00 1.10D+00 9.88D-01 1.02D+00 7.11D-01 CP: 8.98D-01 E= -1559.45421148797 Delta-E= -0.000000004043 Rises=F Damp=F DIIS: error= 5.47D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1559.45421148797 IErMin= 7 ErrMin= 5.47D-07 ErrMax= 5.47D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.08D-10 BMatP= 3.27D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.204D-03 0.507D-03-0.701D-02-0.240D-01 0.184D-01 0.266D+00 Coeff-Com: 0.746D+00 Coeff: 0.204D-03 0.507D-03-0.701D-02-0.240D-01 0.184D-01 0.266D+00 Coeff: 0.746D+00 Gap= 0.290 Goal= None Shift= 0.000 RMSDP=3.09D-08 MaxDP=1.64D-06 DE=-4.04D-09 OVMax= 5.21D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 2.30D-08 CP: 1.00D+00 1.10D+00 9.88D-01 1.02D+00 7.12D-01 CP: 9.72D-01 9.68D-01 E= -1559.45421148832 Delta-E= -0.000000000347 Rises=F Damp=F DIIS: error= 2.03D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1559.45421148832 IErMin= 8 ErrMin= 2.03D-07 ErrMax= 2.03D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.31D-11 BMatP= 3.08D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.558D-04 0.246D-02-0.312D-02-0.205D-01-0.147D-01 0.420D-01 Coeff-Com: 0.366D+00 0.628D+00 Coeff: -0.558D-04 0.246D-02-0.312D-02-0.205D-01-0.147D-01 0.420D-01 Coeff: 0.366D+00 0.628D+00 Gap= 0.290 Goal= None Shift= 0.000 RMSDP=1.15D-08 MaxDP=8.37D-07 DE=-3.47D-10 OVMax= 1.77D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 8.85D-09 CP: 1.00D+00 1.10D+00 9.88D-01 1.02D+00 7.17D-01 CP: 9.78D-01 1.04D+00 8.35D-01 E= -1559.45421148840 Delta-E= -0.000000000081 Rises=F Damp=F DIIS: error= 4.47D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1559.45421148840 IErMin= 9 ErrMin= 4.47D-08 ErrMax= 4.47D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.36D-12 BMatP= 6.31D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.411D-04 0.111D-02-0.934D-03-0.767D-02-0.819D-02 0.536D-03 Coeff-Com: 0.114D+00 0.283D+00 0.618D+00 Coeff: -0.411D-04 0.111D-02-0.934D-03-0.767D-02-0.819D-02 0.536D-03 Coeff: 0.114D+00 0.283D+00 0.618D+00 Gap= 0.290 Goal= None Shift= 0.000 RMSDP=3.54D-09 MaxDP=3.58D-07 DE=-8.09D-11 OVMax= 4.28D-07 Error on total polarization charges = 0.01183 SCF Done: E(RM062X) = -1559.45421149 A.U. after 9 cycles NFock= 9 Conv=0.35D-08 -V/T= 2.0037 KE= 1.553662303022D+03 PE=-8.757565721819D+03 EE= 3.094944111124D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.78 (included in total energy above) Leave Link 502 at Thu May 5 13:08:40 2016, MaxMem= 1073741824 cpu: 19213.3 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Thu May 5 13:08:41 2016, MaxMem= 1073741824 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: 1 937 NBasis= 937 NAE= 97 NBE= 97 NFC= 0 NFV= 0 NROrb= 937 NOA= 97 NOB= 97 NVA= 840 NVB= 840 **** Warning!!: The largest alpha MO coefficient is 0.42919015D+02 Leave Link 801 at Thu May 5 13:08:41 2016, MaxMem= 1073741824 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1101.exe) Using compressed storage, NAtomX= 50. Will process 51 centers per pass. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 72010 NPrTT= 221433 LenC2= 62502 LenP2D= 133448. LDataN: DoStor=T MaxTD1= 7 Len= 274 Number of processors reduced to 3 by ecpmxn. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. Leave Link 1101 at Thu May 5 13:08:51 2016, MaxMem= 1073741824 cpu: 39.0 (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 Thu May 5 13:08:52 2016, MaxMem= 1073741824 cpu: 1.3 (Enter /mnt/data/applications/G09/g09/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 50. Integral derivatives from FoFJK, PRISM(SPDF). Do as many integral derivatives as possible in FoFJK. G2DrvN: MDV= 1073741320. G2DrvN: will do 51 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= 2.0791, EpsInf= 1.9228) 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 = 273 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 May 5 18:34:32 2016, MaxMem= 1073741824 cpu: 78043.4 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.0791, EpsInf= 1.9228) 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= 1073740383 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= 153 IRICut= 382 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= 153 NMatS0= 153 NMatT0= 0 NMatD0= 153 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 147 vectors produced by pass 0 Test12= 8.15D-14 1.00D-09 XBig12= 1.04D-01 7.39D-02. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 8.15D-14 1.00D-09 XBig12= 1.41D-02 2.43D-02. 147 vectors produced by pass 2 Test12= 8.15D-14 1.00D-09 XBig12= 2.72D-04 1.95D-03. 147 vectors produced by pass 3 Test12= 8.15D-14 1.00D-09 XBig12= 3.02D-06 1.14D-04. 147 vectors produced by pass 4 Test12= 8.15D-14 1.00D-09 XBig12= 2.40D-08 9.20D-06. 147 vectors produced by pass 5 Test12= 8.15D-14 1.00D-09 XBig12= 1.52D-10 7.81D-07. 126 vectors produced by pass 6 Test12= 8.15D-14 1.00D-09 XBig12= 7.31D-13 5.18D-08. 22 vectors produced by pass 7 Test12= 8.15D-14 1.00D-09 XBig12= 3.16D-15 3.14D-09. 21 vectors produced by pass 8 Test12= 8.15D-14 1.00D-09 XBig12= 6.16D-15 4.90D-09. 21 vectors produced by pass 9 Test12= 8.15D-14 1.00D-09 XBig12= 3.11D-14 1.03D-08. 19 vectors produced by pass 10 Test12= 8.15D-14 1.00D-09 XBig12= 6.60D-14 1.49D-08. 6 vectors produced by pass 11 Test12= 8.15D-14 1.00D-09 XBig12= 9.92D-15 4.60D-09. 4 vectors produced by pass 12 Test12= 8.15D-14 1.00D-09 XBig12= 9.74D-15 4.48D-09. 4 vectors produced by pass 13 Test12= 8.15D-14 1.00D-09 XBig12= 7.27D-15 4.38D-09. 4 vectors produced by pass 14 Test12= 8.15D-14 1.00D-09 XBig12= 1.85D-14 6.91D-09. 4 vectors produced by pass 15 Test12= 8.15D-14 1.00D-09 XBig12= 1.05D-14 5.42D-09. 4 vectors produced by pass 16 Test12= 8.15D-14 1.00D-09 XBig12= 1.45D-14 5.70D-09. 4 vectors produced by pass 17 Test12= 8.15D-14 1.00D-09 XBig12= 2.45D-14 7.97D-09. 3 vectors produced by pass 18 Test12= 8.15D-14 1.00D-09 XBig12= 1.54D-14 6.32D-09. 2 vectors produced by pass 19 Test12= 8.15D-14 1.00D-09 XBig12= 1.17D-14 5.86D-09. InvSVY: IOpt=1 It= 1 EMax= 9.71D-16 Solved reduced A of dimension 1126 with 153 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 May 6 19:12:26 2016, MaxMem= 1073741824 cpu: 354241.5 (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= 72010 NPrTT= 221433 LenC2= 62502 LenP2D= 133448. 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 = 273 Leave Link 701 at Fri May 6 19:18:55 2016, MaxMem= 1073741824 cpu: 1553.3 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri May 6 19:18:56 2016, MaxMem= 1073741824 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 May 6 23:47:31 2016, MaxMem= 1073741824 cpu: 64391.0 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 6.25588624D-01 3.04331708D-01 6.10341942D-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 -0.000039197 0.000102339 0.000379172 2 6 0.000051823 0.000080488 0.000074335 3 6 -0.000147954 0.000027158 -0.000054963 4 6 -0.000052080 0.000079551 0.000068880 5 6 -0.000113253 -0.000119923 0.000038903 6 6 -0.000026077 -0.000042837 0.000169176 7 6 -0.000193093 -0.000031978 -0.000027079 8 8 -0.000130431 -0.000010385 0.000054037 9 14 0.000117517 0.000255326 0.000127466 10 1 0.000285213 0.000030862 -0.000226541 11 6 -0.000004961 -0.000255233 -0.000494686 12 6 0.000228489 -0.000030324 0.001012490 13 6 0.000081894 0.000006526 0.000075726 14 6 0.000053727 0.000002184 0.000024390 15 6 0.000059156 -0.000081193 0.000026369 16 6 -0.000090080 0.000024854 -0.000028294 17 6 -0.000092977 -0.000050011 -0.000030030 18 6 -0.000088909 -0.000104838 -0.000040370 19 1 0.000002432 -0.000023766 0.000019065 20 1 -0.000001102 -0.000013199 -0.000021455 21 1 -0.000001462 0.000019610 0.000008991 22 1 -0.000002302 0.000039727 -0.000034068 23 1 -0.000027715 0.000080565 -0.000023644 24 1 0.000347811 -0.000277484 -0.000061795 25 1 -0.000465997 0.000275137 -0.000808952 26 6 0.000061304 -0.001046529 0.000054553 27 6 0.000287852 0.000653439 0.000709645 28 1 0.000012468 0.000040506 -0.000031849 29 1 0.000052902 0.000002950 -0.000104923 30 1 0.000009931 -0.000033787 0.000141099 31 1 0.000846846 0.000078243 -0.000937075 32 1 -0.001245365 0.001159190 0.000391670 33 1 0.000578796 -0.000439095 -0.000037293 34 1 0.000248885 -0.000062668 -0.000100275 35 1 -0.000502027 0.000003087 -0.000397651 36 1 0.000012605 0.000046818 -0.000195371 37 1 -0.000025239 0.000018786 0.000068158 38 6 -0.000050530 0.000078123 0.000053974 39 6 0.000128316 0.000011264 0.000021664 40 6 0.000046011 -0.000158273 -0.000015319 41 6 -0.000033679 0.000038888 0.000023805 42 1 -0.000081655 0.000123067 -0.000028859 43 6 -0.000166403 -0.000119419 0.000004852 44 1 0.000003962 -0.000083225 0.000049572 45 6 0.000063286 -0.000195918 -0.000065897 46 1 -0.000005389 0.000089545 -0.000035084 47 1 0.000117229 -0.000161140 0.000033974 48 1 0.000030979 0.000015657 0.000011190 49 1 -0.000012083 -0.000005482 0.000002594 50 1 -0.000129472 -0.000037188 0.000155718 ------------------------------------------------------------------- Cartesian Forces: Max 0.001245365 RMS 0.000274645 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Fri May 6 23:47:32 2016, MaxMem= 1073741824 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= -0.0001925415 Current lowest Hessian eigenvalue = 0.0000059728 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 0.244503 1.955575 -0.036879 2 6 1.641541 0.866398 0.416207 3 6 1.946778 0.602021 1.749118 4 6 2.404791 0.261767 -0.580654 5 6 2.992785 -0.248800 2.078916 6 6 3.464079 -0.570126 -0.252078 7 6 3.759071 -0.829232 1.079532 8 8 -0.329027 0.794339 -1.263688 9 14 -1.095937 -0.635107 -1.317103 10 1 -0.956544 1.693759 0.645904 11 6 0.532531 3.115054 -1.448550 12 6 0.671766 3.369616 1.159404 13 6 -0.037387 -2.051274 -0.700495 14 6 0.575719 -2.921259 -1.603947 15 6 0.240364 -2.217687 0.659895 16 6 1.442546 -3.917240 -1.170465 17 6 1.107496 -3.206057 1.100349 18 6 1.711728 -4.057301 0.182952 19 1 0.376930 -2.818551 -2.665667 20 1 -0.222065 -1.559234 1.389218 21 1 1.907283 -4.582308 -1.887906 22 1 1.316905 -3.311894 2.157717 23 1 2.389061 -4.830246 0.524840 24 1 -0.253428 3.943213 1.302145 25 1 1.003750 3.045815 2.146002 26 6 1.093511 4.447887 -0.963800 27 6 1.689505 4.225284 0.427965 28 1 4.575101 -1.492817 1.336160 29 1 1.352666 1.034861 2.543370 30 1 2.150609 0.421774 -1.620816 31 1 1.825476 4.847979 -1.662999 32 1 0.289438 5.179557 -0.888581 33 1 2.637814 3.685532 0.345175 34 1 1.216152 2.584270 -2.112210 35 1 -0.404484 3.200843 -1.994919 36 1 3.203667 -0.460702 3.119757 37 1 4.048202 -1.031099 -1.038348 38 6 -2.677548 -0.529621 -0.309977 39 6 -3.195512 -1.613140 0.402299 40 6 -3.397945 0.669590 -0.289709 41 6 -4.385377 -1.504402 1.111789 42 1 -2.660436 -2.557041 0.408711 43 6 -4.586516 0.786165 0.416057 44 1 -3.021305 1.528567 -0.836512 45 6 -5.081300 -0.303974 1.120586 46 1 -4.767926 -2.356575 1.659904 47 1 -5.127871 1.724449 0.417540 48 1 -6.007992 -0.217386 1.674114 49 1 -1.414523 -0.931764 -2.733916 50 1 1.900611 5.173176 0.925285 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.35443 NET REACTION COORDINATE UP TO THIS POINT = 14.36154 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. Point Number 41 in REVERSE 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 May 6 23:47:36 2016, MaxMem= 1073741824 cpu: 12.3 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.247642 1.964417 -0.038788 2 6 0 1.639415 0.870269 0.416993 3 6 0 1.939443 0.603915 1.750476 4 6 0 2.402745 0.262955 -0.577860 5 6 0 2.980543 -0.251953 2.082634 6 6 0 3.457552 -0.573564 -0.246848 7 6 0 3.747308 -0.834897 1.085229 8 8 0 -0.331102 0.800066 -1.261023 9 14 0 -1.093855 -0.631113 -1.313230 10 1 0 -0.954375 1.710871 0.643566 11 6 0 0.537179 3.117911 -1.455719 12 6 0 0.684159 3.379041 1.153318 13 6 0 -0.034693 -2.048046 -0.698827 14 6 0 0.575898 -2.917828 -1.604197 15 6 0 0.240772 -2.219760 0.661295 16 6 0 1.438098 -3.918582 -1.172842 17 6 0 1.103255 -3.212992 1.099671 18 6 0 1.705013 -4.063935 0.180444 19 1 0 0.378235 -2.811668 -2.665762 20 1 0 -0.220109 -1.561857 1.392016 21 1 0 1.901119 -4.583207 -1.891767 22 1 0 1.311357 -3.322313 2.156906 23 1 0 2.379251 -4.840122 0.520774 24 1 0 -0.237733 3.956749 1.295716 25 1 0 1.014338 3.055754 2.139071 26 6 0 1.101373 4.451147 -0.973463 27 6 0 1.704085 4.229138 0.417570 28 1 0 4.560317 -1.501461 1.343639 29 1 0 1.345400 1.039782 2.542963 30 1 0 2.151776 0.424058 -1.618455 31 1 0 1.831756 4.847862 -1.679007 32 1 0 0.297337 5.186134 -0.892715 33 1 0 2.650508 3.684330 0.332104 34 1 0 1.223517 2.584324 -2.115021 35 1 0 -0.398745 3.202754 -2.005710 36 1 0 3.188317 -0.464871 3.123612 37 1 0 4.042110 -1.036434 -1.031546 38 6 0 -2.675441 -0.531318 -0.305716 39 6 0 -3.190540 -1.617205 0.404908 40 6 0 -3.400397 0.664804 -0.285827 41 6 0 -4.382029 -1.513643 1.112358 42 1 0 -2.652446 -2.559126 0.410893 43 6 0 -4.590843 0.776085 0.417672 44 1 0 -3.025896 1.525505 -0.831155 45 6 0 -5.082690 -0.316214 1.120558 46 1 0 -4.762462 -2.367433 1.659192 47 1 0 -5.135220 1.712307 0.419448 48 1 0 -6.010422 -0.233211 1.672850 49 1 0 -1.413438 -0.928304 -2.729806 50 1 0 1.919136 5.176792 0.913458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.828094 0.000000 3 C 2.813294 1.392530 0.000000 4 C 2.798221 1.393282 2.398343 0.000000 5 C 4.108708 2.415030 1.388066 2.770779 0.000000 6 C 4.097336 2.414738 2.771356 1.386345 2.399471 7 C 4.620307 2.792372 2.404394 2.403954 1.386568 8 O 1.784521 2.589131 3.776635 2.868643 4.822217 9 Si 3.187568 3.566312 4.484694 3.683250 5.317553 10 H 1.405253 2.736000 3.290104 3.854685 4.626789 11 C 1.849885 3.126319 4.308852 3.521611 5.463146 12 C 1.900743 2.783635 3.103814 3.957335 4.395580 13 C 4.076178 3.544609 4.114510 3.361021 4.478184 14 C 5.137565 4.423342 5.051313 3.808952 5.146060 15 C 4.242345 3.400612 3.470581 3.517599 3.660439 16 C 6.108432 5.049871 5.408337 4.332413 5.140178 17 C 5.369704 4.174510 3.961254 4.072468 3.641178 18 C 6.205886 4.940306 4.930393 4.447902 4.447079 19 H 5.452434 4.964939 5.797132 4.232173 5.989276 20 H 3.834135 3.213057 3.079404 3.753627 3.526610 21 H 7.002778 5.927838 6.338267 5.046114 5.976687 22 H 5.822549 4.551117 3.996866 4.639420 3.495541 23 H 7.152525 5.759053 5.598494 5.220052 4.883877 24 H 2.446605 3.717822 4.023481 4.911876 5.356278 25 H 2.553803 2.851775 2.649216 4.136317 3.848386 26 C 2.790395 3.878859 4.787839 4.403524 5.915248 27 C 2.731017 3.359492 3.869661 4.148447 4.947925 28 H 5.702857 3.874976 3.386311 3.385327 2.145477 29 H 2.953889 2.152888 1.082083 3.385406 2.134051 30 H 2.914409 2.145848 3.380403 1.082486 3.852519 31 H 3.676138 4.500162 5.457475 4.749728 6.440324 32 H 3.333335 4.705656 5.538927 5.363727 6.754635 33 H 2.978159 2.991397 3.465018 3.548976 4.320603 34 H 2.376418 3.085782 4.401891 3.023607 5.362082 35 H 2.412483 3.932438 5.131278 4.304592 6.330019 36 H 4.954774 3.392268 2.141843 3.853278 1.082653 37 H 4.938488 3.392156 3.853777 2.140505 3.382374 38 C 3.852838 4.593990 5.178208 5.147126 6.145927 39 C 4.984573 5.432876 5.749839 5.982112 6.539185 40 C 3.880490 5.092728 5.715254 5.824364 6.867783 41 C 5.903888 6.513399 6.697183 7.214312 7.532647 42 H 5.392138 5.493711 5.734523 5.873391 6.312554 43 C 5.003141 6.230970 6.667131 7.082701 7.820156 44 H 3.396548 4.873637 5.671749 5.579277 6.908461 45 C 5.912511 6.862175 7.110118 7.697519 8.120680 46 H 6.837338 7.280783 7.331628 7.953838 8.037953 47 H 5.408211 6.826765 7.283614 7.740553 8.514113 48 H 6.850010 7.830380 7.994195 8.723145 9.000318 49 H 4.285860 4.738894 5.801933 4.540178 6.551649 50 H 3.744332 4.344061 4.648894 5.157877 5.653745 6 7 8 9 10 6 C 0.000000 7 C 1.388049 0.000000 8 O 4.155635 4.981107 0.000000 9 Si 4.675017 5.406569 1.622587 0.000000 10 H 5.047433 5.364870 2.201249 3.055060 0.000000 11 C 4.859726 5.690873 2.482786 4.090935 2.934534 12 C 5.027450 5.210066 3.675719 5.032546 2.393205 13 C 3.817612 4.354092 2.918161 1.872702 4.096010 14 C 3.954984 4.650748 3.842285 2.846367 5.368337 15 C 3.725904 3.793858 3.625147 2.864223 4.108351 16 C 4.015570 4.465472 5.040187 4.151861 6.380753 17 C 3.784496 3.556200 4.871847 4.161188 5.355960 18 C 3.928952 3.926359 5.466452 4.674291 6.374576 19 H 4.510261 5.415553 3.939679 2.958245 5.760284 20 H 4.145816 4.045119 3.553816 2.991332 3.436579 21 H 4.604941 5.130375 5.861764 4.992356 7.361874 22 H 4.235541 3.642745 5.601242 5.006939 5.723345 23 H 4.467157 4.269896 6.506345 5.756891 7.351439 24 H 6.046352 6.235762 4.063284 5.346776 2.445984 25 H 4.983358 4.869998 4.296391 5.473193 2.814440 26 C 5.597077 6.259509 3.932565 5.546515 3.788138 27 C 5.155777 5.501361 4.326453 5.869086 3.668808 28 H 2.146330 1.082620 6.000605 6.307623 6.420359 29 H 3.853195 3.377658 4.163944 4.859226 3.057292 30 H 2.140468 3.382395 2.536498 3.426466 4.052259 31 H 5.838335 6.603339 4.608396 6.221909 4.795579 32 H 6.601381 7.215773 4.446142 5.996049 4.000549 33 H 4.372204 4.711007 4.443763 5.945622 4.121496 34 H 4.295724 5.319981 2.515895 4.043775 3.621593 35 H 5.676724 6.560966 2.516355 3.957428 3.090809 36 H 3.382943 2.145786 5.762933 6.168484 5.295883 37 H 1.082455 2.146686 4.748723 5.159628 5.942941 38 C 6.133421 6.578647 2.860266 1.877887 2.981714 39 C 6.760998 7.014883 4.098159 2.884521 4.016651 40 C 6.968969 7.430921 3.223333 2.838150 2.817987 41 C 8.011880 8.157669 5.234138 4.180243 4.729278 42 H 6.458108 6.662173 4.412268 3.019775 4.601137 43 C 8.187783 8.518548 4.578645 4.147909 3.761483 44 H 6.839781 7.424306 2.823644 2.935333 2.549581 45 C 8.652847 8.845289 5.430985 4.683299 4.623806 46 H 8.626679 8.665696 6.180425 5.030783 5.671471 47 H 8.916552 9.264493 5.170660 4.982612 4.186849 48 H 9.666624 9.793908 6.475334 5.766076 5.513846 49 H 5.478819 6.418451 2.513173 1.482276 4.307624 50 H 6.064621 6.285867 5.380304 6.911440 4.510267 11 12 13 14 15 11 C 0.000000 12 C 2.626188 0.000000 13 C 5.252336 5.779313 0.000000 14 C 6.037690 6.875040 1.396079 0.000000 15 C 5.749812 5.637840 1.398320 2.394173 0.000000 16 C 7.099571 7.696411 2.427490 1.389592 2.771939 17 C 6.850606 6.605559 2.426236 2.770583 1.386565 18 C 7.457867 7.575389 2.804194 2.402791 2.403373 19 H 6.053873 7.280374 2.149991 1.085017 3.382095 20 H 5.530217 5.028633 2.154619 3.383723 1.085910 21 H 7.833115 8.611093 3.405512 2.147648 3.854966 22 H 7.424749 6.805050 3.404529 3.853622 2.144441 23 H 8.404168 8.415942 3.887189 3.385675 3.385135 24 H 2.979015 1.097228 6.330639 7.505418 6.227416 25 H 3.626852 1.088688 5.933204 7.063142 5.532926 26 C 1.525911 2.417990 6.603452 7.414563 6.921999 27 C 2.470973 1.517972 6.608535 7.512621 6.617323 28 H 6.735031 6.235392 5.058116 5.154748 4.431706 29 H 4.578351 2.800086 4.684927 5.783922 3.922434 30 H 3.144877 4.309123 3.426027 3.694834 3.979820 31 H 2.172215 3.390645 7.210959 7.866938 7.613115 32 H 2.156860 2.757076 7.244391 8.139902 7.567391 33 H 2.825474 2.152701 6.413522 7.186221 6.385411 34 H 1.091080 3.406541 5.004753 5.563635 5.634975 35 H 1.088871 3.344131 5.423226 6.210690 6.076639 36 H 6.390237 4.992847 5.244548 5.932446 4.222637 37 H 5.451885 5.962037 4.213595 3.985247 4.326216 38 C 4.996029 5.357854 3.070595 4.237062 3.505745 39 C 6.307070 6.366779 3.370938 4.462531 3.493237 40 C 4.784442 5.110951 4.342590 5.512194 4.740871 41 C 7.228065 7.043174 4.739759 5.825157 4.698122 42 H 6.773972 6.851711 2.888825 3.822494 2.923796 43 C 5.940568 5.928086 5.475471 6.665446 5.690249 44 H 3.952384 4.597634 4.662089 5.771804 5.188982 45 C 7.072011 6.849272 5.638411 6.797964 5.672182 46 H 8.238802 7.933697 5.292831 6.280982 5.103916 47 H 6.137433 6.097684 6.434763 7.625626 6.664903 48 H 7.993062 7.624677 6.680405 7.831081 6.636795 49 H 4.669053 6.166991 2.698079 3.030291 3.987961 50 H 3.429547 2.194222 7.656056 8.582876 7.588772 16 17 18 19 20 16 C 0.000000 17 C 2.402976 0.000000 18 C 1.386994 1.389675 0.000000 19 H 2.139482 3.855542 3.380740 0.000000 20 H 3.857758 2.136120 3.381479 4.287844 0.000000 21 H 1.083037 3.385673 2.145264 2.461015 4.940789 22 H 3.385088 1.083052 2.147410 4.938583 2.455535 23 H 2.145539 2.147286 1.082999 4.274658 4.273495 24 H 8.421581 7.296703 8.327633 7.866651 5.519474 25 H 7.732380 6.354954 7.416416 7.610368 4.837797 26 C 8.378873 7.939579 8.614088 7.492349 6.595303 27 C 8.305751 7.497437 8.296463 7.799857 6.179619 28 H 4.682243 3.865247 4.008997 5.939845 4.781052 29 H 6.196868 4.497534 5.635490 6.549801 3.247157 30 H 4.423396 4.660015 4.855689 3.835652 4.316553 31 H 8.789864 8.557402 9.104600 7.858423 7.397690 32 H 9.180178 8.669742 9.417909 8.192380 7.143047 33 H 7.844685 7.110289 7.807213 7.506559 6.073412 34 H 6.574309 6.630052 7.049848 5.489495 5.619091 35 H 7.401425 7.284311 7.874632 6.100216 5.854738 36 H 5.783676 3.999499 4.880133 6.849882 3.977333 37 H 3.886852 4.232772 4.012070 4.387038 4.931149 38 C 5.398766 4.842008 5.648373 4.482717 3.157999 39 C 5.404620 4.633132 5.477528 4.857150 3.130639 40 C 6.723486 6.102441 6.974496 5.659329 4.229350 41 C 6.699236 5.742499 6.665174 6.214433 4.171584 42 H 4.592264 3.873919 4.615735 4.326039 2.805960 43 C 7.804983 6.985743 7.944802 6.860851 5.051596 44 H 7.048552 6.575054 7.392339 5.810762 4.727233 45 C 7.794705 6.830643 7.810387 7.098254 5.026928 46 H 6.990953 5.952703 6.847850 6.732707 4.620963 47 H 8.800615 7.977459 8.956054 7.770654 5.985345 48 H 8.784098 7.733824 8.742406 8.141679 5.947427 49 H 4.415559 5.120394 5.294003 2.600241 4.337607 50 H 9.343975 8.431418 9.272227 8.888233 7.086238 21 22 23 24 25 21 H 0.000000 22 H 4.281288 0.000000 23 H 2.472846 2.474080 0.000000 24 H 9.362990 7.491733 9.210542 0.000000 25 H 8.682613 6.385004 8.174762 1.758045 0.000000 26 C 9.116054 8.382719 9.497020 2.680822 3.412120 27 C 9.112040 7.759119 9.094942 2.148487 2.194572 28 H 5.199648 3.812171 4.071954 7.267437 5.828798 29 H 7.182873 4.379278 6.303283 3.545508 2.082516 30 H 5.020979 5.384696 5.686795 5.165467 4.726371 31 H 9.433723 9.040840 9.949664 3.731734 4.296224 32 H 9.950389 9.095169 10.337221 2.566499 3.774167 33 H 8.594147 7.363170 8.530853 3.056910 2.517398 34 H 7.202950 7.290092 7.962759 3.956252 4.285242 35 H 8.119331 7.926431 8.876273 3.390257 4.381508 36 H 6.616011 3.552813 5.154821 5.884704 4.253270 37 H 4.231243 4.780009 4.432024 6.976037 5.997184 38 C 6.314924 5.454239 6.693190 5.352546 5.697240 39 C 6.324308 5.122886 6.436085 6.370366 6.521109 40 C 7.630644 6.638122 8.022415 4.831213 5.575540 41 C 7.610844 6.064405 7.558462 6.865420 7.145230 42 H 5.489454 4.398039 5.525667 7.005024 6.925228 43 C 8.729323 7.393088 8.951794 5.462339 6.291117 44 H 7.919390 7.158324 8.459582 4.267127 5.242842 45 C 8.720947 7.141042 8.746774 6.462390 7.041398 46 H 7.869071 6.168532 7.642922 7.784636 7.938051 47 H 9.720354 8.362088 9.970550 5.458089 6.525260 48 H 9.706773 7.961489 9.640411 7.142963 7.770579 49 H 5.004689 6.085699 6.344531 6.438233 6.743350 50 H 10.155156 8.611059 10.035162 2.507332 2.611434 26 27 28 29 30 26 C 0.000000 27 C 1.532163 0.000000 28 H 7.264076 6.469577 0.000000 29 H 4.905324 3.849407 4.269893 0.000000 30 H 4.211509 4.338716 4.275826 4.283311 0.000000 31 H 1.090245 2.189693 7.542900 5.706403 4.435777 32 H 1.092337 2.147471 8.240037 5.485850 5.161687 33 H 2.166179 1.095370 5.618096 3.685761 3.831812 34 H 2.191599 3.057839 6.307948 4.908898 2.403122 35 H 2.207798 3.368626 7.611837 5.330188 3.791606 36 H 6.731166 5.617768 2.474916 2.448975 4.934755 37 H 6.226143 5.940753 2.475135 4.935588 2.459850 38 C 6.287700 6.508866 7.484500 5.172088 5.092942 39 C 7.559452 7.624778 7.808354 5.674999 6.066390 40 C 5.922429 6.265379 8.409567 5.537621 5.714935 41 C 8.366425 8.396609 8.945345 6.431956 7.341842 42 H 8.071649 8.065974 7.349328 5.786246 6.008177 43 C 6.916839 7.179812 9.475671 6.310735 7.052138 44 H 5.061026 5.589425 8.452389 5.543359 5.351758 45 C 8.084262 8.198459 9.718135 6.721778 7.770952 46 H 9.370617 9.320547 9.368227 7.049549 8.145065 47 H 6.952449 7.287698 10.256017 6.852740 7.675477 48 H 8.917612 9.000106 10.651636 7.515699 8.825314 49 H 6.192537 6.798833 7.253082 6.267905 3.971742 50 H 2.180772 1.090963 7.194439 4.483225 5.390100 31 32 33 34 35 31 H 0.000000 32 H 1.757021 0.000000 33 H 2.463479 3.048444 0.000000 34 H 2.384044 3.020142 3.038872 0.000000 35 H 2.790743 2.378462 3.872368 1.739579 0.000000 36 H 7.289069 7.511492 5.029674 6.371916 7.254545 37 H 6.319004 7.263812 5.107026 4.714688 6.216181 38 C 7.150967 6.470799 6.822334 5.308737 4.692187 39 C 8.447676 7.754645 7.888562 6.594451 6.069365 40 C 6.842101 5.872305 6.790643 5.330205 4.290583 41 C 9.320493 8.414499 8.779767 7.657118 6.916162 42 H 8.907256 8.389855 8.191964 6.917977 6.642168 43 C 7.888295 6.712671 7.803998 6.594774 5.416197 44 H 5.945896 4.944479 6.183467 4.563652 3.330866 45 C 9.072750 7.954482 8.742332 7.658351 6.640484 46 H 10.328976 9.442995 9.661114 8.636928 7.968721 47 H 7.923003 6.580420 8.032065 6.900543 5.526032 48 H 9.927336 8.702830 9.599815 8.638075 7.538473 49 H 6.708170 6.609690 6.867848 4.435093 4.315038 50 H 2.614709 2.427464 1.760772 4.046784 4.217930 36 37 38 39 40 36 H 0.000000 37 H 4.280302 0.000000 38 C 6.793259 6.775505 0.000000 39 C 7.029157 7.396751 1.396232 0.000000 40 C 7.504105 7.670803 1.398808 2.393474 0.000000 41 C 7.902861 8.705756 2.426590 1.389553 2.768421 42 H 6.771947 7.015433 2.150828 1.084802 3.382095 43 C 8.329310 8.939426 2.429271 2.772877 1.387248 44 H 7.630087 7.520665 2.151610 3.381062 1.085560 45 C 8.511397 9.402779 2.806310 2.405195 2.402171 46 H 8.305369 9.302264 3.404091 2.146395 3.851335 47 H 9.018530 9.689394 3.407379 3.855858 2.145761 48 H 9.315320 10.440897 3.889176 3.387455 3.384535 49 H 7.460122 5.714786 2.761605 3.668665 3.529735 50 H 6.190635 6.847937 7.428260 8.516208 7.077694 41 42 43 44 45 41 C 0.000000 42 H 2.139286 0.000000 43 C 2.401883 3.857597 0.000000 44 H 3.853928 4.285598 2.137817 0.000000 45 C 1.387382 3.382361 1.388912 3.381052 0.000000 46 H 1.082919 2.459099 3.384158 4.936847 2.144801 47 H 3.384402 4.940585 1.082988 2.459300 2.146908 48 H 2.146001 4.275327 2.146940 4.274403 1.082868 49 H 4.890540 3.749494 4.786174 3.496580 5.353818 50 H 9.192723 8.999798 7.873491 6.389751 8.901773 46 47 48 49 50 46 H 0.000000 47 H 4.280209 0.000000 48 H 2.472346 2.474274 0.000000 49 H 5.705292 5.544573 6.403030 0.000000 50 H 10.105206 7.874684 9.629263 7.851854 0.000000 Symmetry turned off by external request. Stoichiometry C22H25OPSi Framework group C1[X(C22H25OPSi)] Deg. of freedom 144 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2215680 0.2002642 0.1275341 Leave Link 202 at Fri May 6 23:47:36 2016, MaxMem= 1073741824 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. 937 basis functions, 1511 primitive gaussians, 1062 cartesian basis functions 97 alpha electrons 97 beta electrons nuclear repulsion energy 2549.2163008462 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= 50 NActive= 50 NUniq= 50 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= -0.0043835684 Hartrees. Nuclear repulsion after empirical dispersion term = 2549.2119172778 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= 50. 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 : 1,4-Dioxane, Eps= 2.079130 Eps(inf)= 1.922800 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 50 GePol: Total number of spheres = 50 GePol: Number of exposed spheres = 49 ( 98.00%) GePol: Number of points = 3757 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 = 239 GePol: Fraction of low-weight points (<1% of avg) = 6.36% GePol: Cavity surface area = 409.134 Ang**2 GePol: Cavity volume = 525.849 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0092095245 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2549.2027077534 Hartrees. Leave Link 301 at Fri May 6 23:47:37 2016, MaxMem= 1073741824 cpu: 0.5 (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= 72010 NPrTT= 221433 LenC2= 62499 LenP2D= 133432. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 937 RedAO= T EigKep= 5.72D-06 NBF= 937 NBsUse= 937 1.00D-06 EigRej= -1.00D+00 NBFU= 937 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= 1035 1035 1035 1035 1036 MxSgAt= 50 MxSgA2= 50. Leave Link 302 at Fri May 6 23:47:42 2016, MaxMem= 1073741824 cpu: 19.0 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 6 23:47:43 2016, MaxMem= 1073741824 cpu: 1.3 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "red1_m1IRC2r_H25C22OSiP_m062xdef2tzvp_373diosmd.chk" B after Tr= 0.000100 -0.000123 -0.000204 Rot= 1.000000 0.000235 0.000026 0.000153 Ang= 0.03 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= -1558.87349306338 Leave Link 401 at Fri May 6 23:48:08 2016, MaxMem= 1073741824 cpu: 99.5 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 3402318 IEndB= 3402318 NGot= 1073741824 MDV= 1071472637 LenX= 1071472637 LenY= 1070343731 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= 42345147. Iteration 1 A*A^-1 deviation from unit magnitude is 9.44D-15 for 3486. Iteration 1 A*A^-1 deviation from orthogonality is 6.40D-15 for 3033 817. Iteration 1 A^-1*A deviation from unit magnitude is 1.15D-14 for 2177. Iteration 1 A^-1*A deviation from orthogonality is 1.41D-14 for 2146 2144. E= -1559.45409121471 DIIS: error= 2.49D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1559.45409121471 IErMin= 1 ErrMin= 2.49D-04 ErrMax= 2.49D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.46D-04 BMatP= 1.46D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.49D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.696 Goal= None Shift= 0.000 RMSDP=2.73D-05 MaxDP=1.80D-03 OVMax= 1.73D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 2.73D-05 CP: 1.00D+00 E= -1559.45425719553 Delta-E= -0.000165980815 Rises=F Damp=F DIIS: error= 5.76D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1559.45425719553 IErMin= 2 ErrMin= 5.76D-05 ErrMax= 5.76D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.60D-06 BMatP= 1.46D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.833D-01 0.108D+01 Coeff: -0.833D-01 0.108D+01 Gap= 0.291 Goal= None Shift= 0.000 RMSDP=4.48D-06 MaxDP=1.89D-04 DE=-1.66D-04 OVMax= 4.95D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 3.69D-06 CP: 1.00D+00 1.09D+00 E= -1559.45426510182 Delta-E= -0.000007906288 Rises=F Damp=F DIIS: error= 1.98D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1559.45426510182 IErMin= 3 ErrMin= 1.98D-05 ErrMax= 1.98D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-06 BMatP= 3.60D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.425D-01 0.360D+00 0.683D+00 Coeff: -0.425D-01 0.360D+00 0.683D+00 Gap= 0.291 Goal= None Shift= 0.000 RMSDP=1.66D-06 MaxDP=1.29D-04 DE=-7.91D-06 OVMax= 2.03D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.60D-06 CP: 1.00D+00 1.11D+00 9.32D-01 E= -1559.45426610670 Delta-E= -0.000001004883 Rises=F Damp=F DIIS: error= 9.96D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1559.45426610670 IErMin= 4 ErrMin= 9.96D-06 ErrMax= 9.96D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.33D-07 BMatP= 1.05D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.626D-03-0.739D-01 0.292D+00 0.783D+00 Coeff: -0.626D-03-0.739D-01 0.292D+00 0.783D+00 Gap= 0.291 Goal= None Shift= 0.000 RMSDP=8.04D-07 MaxDP=4.60D-05 DE=-1.00D-06 OVMax= 1.06D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 5.42D-07 CP: 1.00D+00 1.11D+00 1.07D+00 8.21D-01 E= -1559.45426635048 Delta-E= -0.000000243776 Rises=F Damp=F DIIS: error= 4.81D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1559.45426635048 IErMin= 5 ErrMin= 4.81D-06 ErrMax= 4.81D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.26D-08 BMatP= 2.33D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.269D-02-0.648D-01 0.104D+00 0.407D+00 0.551D+00 Coeff: 0.269D-02-0.648D-01 0.104D+00 0.407D+00 0.551D+00 Gap= 0.291 Goal= None Shift= 0.000 RMSDP=2.80D-07 MaxDP=1.86D-05 DE=-2.44D-07 OVMax= 3.77D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.63D-07 CP: 1.00D+00 1.11D+00 1.08D+00 9.24D-01 7.32D-01 E= -1559.45426638216 Delta-E= -0.000000031683 Rises=F Damp=F DIIS: error= 7.68D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1559.45426638216 IErMin= 6 ErrMin= 7.68D-07 ErrMax= 7.68D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-09 BMatP= 3.26D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.910D-03-0.110D-01-0.360D-02 0.260D-01 0.159D+00 0.829D+00 Coeff: 0.910D-03-0.110D-01-0.360D-02 0.260D-01 0.159D+00 0.829D+00 Gap= 0.291 Goal= None Shift= 0.000 RMSDP=7.46D-08 MaxDP=2.60D-06 DE=-3.17D-08 OVMax= 9.08D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 5.53D-08 CP: 1.00D+00 1.11D+00 1.09D+00 9.27D-01 8.00D-01 CP: 9.46D-01 E= -1559.45426638388 Delta-E= -0.000000001723 Rises=F Damp=F DIIS: error= 3.78D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1559.45426638388 IErMin= 7 ErrMin= 3.78D-07 ErrMax= 3.78D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.75D-10 BMatP= 1.21D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.807D-04 0.245D-02-0.119D-01-0.311D-01 0.422D-02 0.310D+00 Coeff-Com: 0.726D+00 Coeff: 0.807D-04 0.245D-02-0.119D-01-0.311D-01 0.422D-02 0.310D+00 Coeff: 0.726D+00 Gap= 0.291 Goal= None Shift= 0.000 RMSDP=3.00D-08 MaxDP=1.29D-06 DE=-1.72D-09 OVMax= 4.93D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 2.21D-08 CP: 1.00D+00 1.11D+00 1.09D+00 9.32D-01 8.10D-01 CP: 1.04D+00 8.59D-01 E= -1559.45426638402 Delta-E= -0.000000000138 Rises=F Damp=F DIIS: error= 2.39D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1559.45426638402 IErMin= 8 ErrMin= 2.39D-07 ErrMax= 2.39D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.10D-11 BMatP= 1.75D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.708D-04 0.283D-02-0.628D-02-0.209D-01-0.179D-01 0.708D-01 Coeff-Com: 0.409D+00 0.563D+00 Coeff: -0.708D-04 0.283D-02-0.628D-02-0.209D-01-0.179D-01 0.708D-01 Coeff: 0.409D+00 0.563D+00 Gap= 0.291 Goal= None Shift= 0.000 RMSDP=1.03D-08 MaxDP=5.80D-07 DE=-1.38D-10 OVMax= 2.05D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 7.12D-09 CP: 1.00D+00 1.11D+00 1.09D+00 9.32D-01 8.15D-01 CP: 1.04D+00 9.48D-01 7.90D-01 E= -1559.45426638422 Delta-E= -0.000000000202 Rises=F Damp=F DIIS: error= 3.13D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1559.45426638422 IErMin= 9 ErrMin= 3.13D-08 ErrMax= 3.13D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-12 BMatP= 5.10D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.289D-04 0.789D-03-0.131D-02-0.487D-02-0.632D-02 0.314D-02 Coeff-Com: 0.869D-01 0.190D+00 0.732D+00 Coeff: -0.289D-04 0.789D-03-0.131D-02-0.487D-02-0.632D-02 0.314D-02 Coeff: 0.869D-01 0.190D+00 0.732D+00 Gap= 0.291 Goal= None Shift= 0.000 RMSDP=2.62D-09 MaxDP=1.05D-07 DE=-2.02D-10 OVMax= 3.90D-07 Error on total polarization charges = 0.01184 SCF Done: E(RM062X) = -1559.45426638 A.U. after 9 cycles NFock= 9 Conv=0.26D-08 -V/T= 2.0037 KE= 1.553659788449D+03 PE=-8.756961425842D+03 EE= 3.094644663255D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -5.78 (included in total energy above) Leave Link 502 at Sat May 7 01:07:49 2016, MaxMem= 1073741824 cpu: 19101.8 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sat May 7 01:07:50 2016, MaxMem= 1073741824 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: 1 937 NBasis= 937 NAE= 97 NBE= 97 NFC= 0 NFV= 0 NROrb= 937 NOA= 97 NOB= 97 NVA= 840 NVB= 840 **** Warning!!: The largest alpha MO coefficient is 0.42570476D+02 Leave Link 801 at Sat May 7 01:07:50 2016, MaxMem= 1073741824 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Sat May 7 01:07:50 2016, MaxMem= 1073741824 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 May 7 01:07:51 2016, MaxMem= 1073741824 cpu: 1.3 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Sat May 7 01:07:51 2016, MaxMem= 1073741824 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Sat May 7 01:07:51 2016, MaxMem= 1073741824 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= 72010 NPrTT= 221433 LenC2= 62499 LenP2D= 133432. 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 = 272 Leave Link 701 at Sat May 7 01:08:49 2016, MaxMem= 1073741824 cpu: 231.0 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat May 7 01:08:49 2016, MaxMem= 1073741824 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 May 7 01:29:24 2016, MaxMem= 1073741824 cpu: 4933.0 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 6.30829285D-01 3.08810357D-01 6.11482928D-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 0.000047289 0.000136040 -0.000027692 2 6 -0.000011936 0.000020388 0.000016085 3 6 -0.000037159 0.000001912 0.000008471 4 6 -0.000000862 0.000000058 0.000022218 5 6 -0.000081712 -0.000013063 0.000021931 6 6 -0.000041348 -0.000015638 0.000039420 7 6 -0.000071793 -0.000033139 0.000034141 8 8 -0.000019368 0.000046434 0.000026080 9 14 0.000021561 0.000059809 0.000048950 10 1 0.000009215 0.000010626 -0.000007746 11 6 0.000040722 0.000005097 -0.000043082 12 6 0.000071881 0.000066838 -0.000050527 13 6 0.000017129 0.000012936 0.000016672 14 6 0.000009050 0.000012555 0.000000896 15 6 0.000007049 -0.000017556 0.000003898 16 6 -0.000029273 0.000001430 -0.000012431 17 6 -0.000033642 -0.000031142 -0.000009556 18 6 -0.000041365 -0.000035036 -0.000021671 19 1 0.000002548 0.000002456 0.000004083 20 1 0.000001473 -0.000003723 0.000000257 21 1 -0.000004047 0.000001669 -0.000001061 22 1 -0.000005199 -0.000004072 -0.000005094 23 1 -0.000010068 -0.000000069 -0.000005588 24 1 0.000015737 0.000004525 -0.000004432 25 1 0.000007772 0.000002629 -0.000001322 26 6 0.000070165 0.000011720 -0.000070023 27 6 0.000074393 0.000015514 -0.000071658 28 1 -0.000013450 -0.000000390 0.000002190 29 1 -0.000002377 0.000000922 -0.000001138 30 1 0.000003740 -0.000000244 0.000004867 31 1 0.000002643 0.000000065 0.000003431 32 1 0.000002204 0.000003482 -0.000013988 33 1 -0.000000702 0.000005432 -0.000002863 34 1 -0.000004985 0.000005007 0.000000951 35 1 0.000005056 0.000001951 0.000001034 36 1 -0.000010598 -0.000000989 -0.000000513 37 1 -0.000004172 -0.000001544 0.000004483 38 6 0.000003217 -0.000005948 0.000027287 39 6 0.000021530 -0.000022071 0.000014184 40 6 -0.000020708 -0.000028002 0.000033390 41 6 0.000021650 -0.000052514 -0.000000061 42 1 0.000001752 0.000002038 0.000000846 43 6 -0.000017573 -0.000059861 0.000016366 44 1 -0.000005737 -0.000004646 0.000005988 45 6 -0.000002121 -0.000078097 0.000003818 46 1 0.000004505 -0.000003800 -0.000002327 47 1 -0.000001855 -0.000009474 0.000001303 48 1 0.000002497 -0.000009311 -0.000001841 49 1 0.000000986 0.000001689 0.000002038 50 1 0.000006291 -0.000002893 -0.000010664 ------------------------------------------------------------------- Cartesian Forces: Max 0.000136040 RMS 0.000027886 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Sat May 7 01:29:24 2016, MaxMem= 1073741824 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 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 0.247642 1.964417 -0.038788 2 6 1.639415 0.870269 0.416993 3 6 1.939443 0.603915 1.750476 4 6 2.402745 0.262955 -0.577860 5 6 2.980543 -0.251953 2.082634 6 6 3.457552 -0.573564 -0.246848 7 6 3.747308 -0.834897 1.085229 8 8 -0.331102 0.800066 -1.261023 9 14 -1.093855 -0.631113 -1.313230 10 1 -0.954375 1.710871 0.643566 11 6 0.537179 3.117911 -1.455719 12 6 0.684159 3.379041 1.153318 13 6 -0.034693 -2.048046 -0.698827 14 6 0.575898 -2.917828 -1.604197 15 6 0.240772 -2.219760 0.661295 16 6 1.438098 -3.918582 -1.172842 17 6 1.103255 -3.212992 1.099671 18 6 1.705013 -4.063935 0.180444 19 1 0.378235 -2.811668 -2.665762 20 1 -0.220109 -1.561857 1.392016 21 1 1.901119 -4.583207 -1.891767 22 1 1.311357 -3.322313 2.156906 23 1 2.379251 -4.840122 0.520774 24 1 -0.237733 3.956749 1.295716 25 1 1.014338 3.055754 2.139071 26 6 1.101373 4.451147 -0.973463 27 6 1.704085 4.229138 0.417570 28 1 4.560317 -1.501461 1.343639 29 1 1.345400 1.039782 2.542963 30 1 2.151776 0.424058 -1.618455 31 1 1.831756 4.847862 -1.679007 32 1 0.297337 5.186134 -0.892715 33 1 2.650508 3.684330 0.332104 34 1 1.223517 2.584324 -2.115021 35 1 -0.398745 3.202754 -2.005710 36 1 3.188317 -0.464871 3.123612 37 1 4.042110 -1.036434 -1.031546 38 6 -2.675441 -0.531318 -0.305716 39 6 -3.190540 -1.617205 0.404908 40 6 -3.400397 0.664804 -0.285827 41 6 -4.382029 -1.513643 1.112358 42 1 -2.652446 -2.559126 0.410893 43 6 -4.590843 0.776085 0.417672 44 1 -3.025896 1.525505 -0.831155 45 6 -5.082690 -0.316214 1.120558 46 1 -4.762462 -2.367433 1.659192 47 1 -5.135220 1.712307 0.419448 48 1 -6.010422 -0.233211 1.672850 49 1 -1.413438 -0.928304 -2.729806 50 1 1.919136 5.176792 0.913458 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.35196 NET REACTION COORDINATE UP TO THIS POINT = 14.71351 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001009 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -1559.445576 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.00869 -14.71351 2 -0.00864 -14.36154 3 -0.00860 -14.00712 4 -0.00855 -13.65241 5 -0.00849 -13.29348 6 -0.00838 -12.94991 7 -0.00829 -12.60789 8 -0.00822 -12.26195 9 -0.00814 -11.90193 10 -0.00800 -11.54393 11 -0.00785 -11.18469 12 -0.00765 -10.83679 13 -0.00748 -10.48432 14 -0.00731 -10.12227 15 -0.00708 -9.75271 16 -0.00680 -9.38233 17 -0.00650 -9.01131 18 -0.00616 -8.64055 19 -0.00580 -8.26957 20 -0.00542 -7.89968 21 -0.00502 -7.52904 22 -0.00411 -7.20822 23 -0.00412 -6.86735 24 -0.00388 -6.51242 25 -0.00350 -6.14830 26 -0.00308 -5.78536 27 -0.00266 -5.42573 28 -0.00220 -5.08124 29 -0.00195 -4.72407 30 -0.00159 -4.37554 31 -0.00127 -4.03060 32 -0.00099 -3.69005 33 -0.00088 -3.32660 34 -0.00067 -2.95915 35 -0.00049 -2.58876 36 -0.00035 -2.21898 37 -0.00023 -1.84909 38 -0.00014 -1.47955 39 -0.00007 -1.11022 40 -0.00003 -0.74143 41 -0.00001 -0.37152 42 0.00000 0.00000 -------------------------------------------------------------------------- Total number of points: 41 Total number of gradient calculations: 42 Total number of Hessian calculations: 3 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Sat May 7 01:29:24 2016, MaxMem= 1073741824 cpu: 0.8 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.247642 1.964417 -0.038788 2 6 0 1.639415 0.870269 0.416993 3 6 0 1.939443 0.603915 1.750476 4 6 0 2.402745 0.262955 -0.577860 5 6 0 2.980543 -0.251953 2.082634 6 6 0 3.457552 -0.573564 -0.246848 7 6 0 3.747308 -0.834897 1.085229 8 8 0 -0.331102 0.800066 -1.261023 9 14 0 -1.093855 -0.631113 -1.313230 10 1 0 -0.954375 1.710871 0.643566 11 6 0 0.537179 3.117911 -1.455719 12 6 0 0.684159 3.379041 1.153318 13 6 0 -0.034693 -2.048046 -0.698827 14 6 0 0.575898 -2.917828 -1.604197 15 6 0 0.240772 -2.219760 0.661295 16 6 0 1.438098 -3.918582 -1.172842 17 6 0 1.103255 -3.212992 1.099671 18 6 0 1.705013 -4.063935 0.180444 19 1 0 0.378235 -2.811668 -2.665762 20 1 0 -0.220109 -1.561857 1.392016 21 1 0 1.901119 -4.583207 -1.891767 22 1 0 1.311357 -3.322313 2.156906 23 1 0 2.379251 -4.840122 0.520774 24 1 0 -0.237733 3.956749 1.295716 25 1 0 1.014338 3.055754 2.139071 26 6 0 1.101373 4.451147 -0.973463 27 6 0 1.704085 4.229138 0.417570 28 1 0 4.560317 -1.501461 1.343639 29 1 0 1.345400 1.039782 2.542963 30 1 0 2.151776 0.424058 -1.618455 31 1 0 1.831756 4.847862 -1.679007 32 1 0 0.297337 5.186134 -0.892715 33 1 0 2.650508 3.684330 0.332104 34 1 0 1.223517 2.584324 -2.115021 35 1 0 -0.398745 3.202754 -2.005710 36 1 0 3.188317 -0.464871 3.123612 37 1 0 4.042110 -1.036434 -1.031546 38 6 0 -2.675441 -0.531318 -0.305716 39 6 0 -3.190540 -1.617205 0.404908 40 6 0 -3.400397 0.664804 -0.285827 41 6 0 -4.382029 -1.513643 1.112358 42 1 0 -2.652446 -2.559126 0.410893 43 6 0 -4.590843 0.776085 0.417672 44 1 0 -3.025896 1.525505 -0.831155 45 6 0 -5.082690 -0.316214 1.120558 46 1 0 -4.762462 -2.367433 1.659192 47 1 0 -5.135220 1.712307 0.419448 48 1 0 -6.010422 -0.233211 1.672850 49 1 0 -1.413438 -0.928304 -2.729806 50 1 0 1.919136 5.176792 0.913458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.828094 0.000000 3 C 2.813294 1.392530 0.000000 4 C 2.798221 1.393282 2.398343 0.000000 5 C 4.108708 2.415030 1.388066 2.770779 0.000000 6 C 4.097336 2.414738 2.771356 1.386345 2.399471 7 C 4.620307 2.792372 2.404394 2.403954 1.386568 8 O 1.784521 2.589131 3.776635 2.868643 4.822217 9 Si 3.187568 3.566312 4.484694 3.683250 5.317553 10 H 1.405253 2.736000 3.290104 3.854685 4.626789 11 C 1.849885 3.126319 4.308852 3.521611 5.463146 12 C 1.900743 2.783635 3.103814 3.957335 4.395580 13 C 4.076178 3.544609 4.114510 3.361021 4.478184 14 C 5.137565 4.423342 5.051313 3.808952 5.146060 15 C 4.242345 3.400612 3.470581 3.517599 3.660439 16 C 6.108432 5.049871 5.408337 4.332413 5.140178 17 C 5.369704 4.174510 3.961254 4.072468 3.641178 18 C 6.205886 4.940306 4.930393 4.447902 4.447079 19 H 5.452434 4.964939 5.797132 4.232173 5.989276 20 H 3.834135 3.213057 3.079404 3.753627 3.526610 21 H 7.002778 5.927838 6.338267 5.046114 5.976687 22 H 5.822549 4.551117 3.996866 4.639420 3.495541 23 H 7.152525 5.759053 5.598494 5.220052 4.883877 24 H 2.446605 3.717822 4.023481 4.911876 5.356278 25 H 2.553803 2.851775 2.649216 4.136317 3.848386 26 C 2.790395 3.878859 4.787839 4.403524 5.915248 27 C 2.731017 3.359492 3.869661 4.148447 4.947925 28 H 5.702857 3.874976 3.386311 3.385327 2.145477 29 H 2.953889 2.152888 1.082083 3.385406 2.134051 30 H 2.914409 2.145848 3.380403 1.082486 3.852519 31 H 3.676138 4.500162 5.457475 4.749728 6.440324 32 H 3.333335 4.705656 5.538927 5.363727 6.754635 33 H 2.978159 2.991397 3.465018 3.548976 4.320603 34 H 2.376418 3.085782 4.401891 3.023607 5.362082 35 H 2.412483 3.932438 5.131278 4.304592 6.330019 36 H 4.954774 3.392268 2.141843 3.853278 1.082653 37 H 4.938488 3.392156 3.853777 2.140505 3.382374 38 C 3.852838 4.593990 5.178208 5.147126 6.145927 39 C 4.984573 5.432876 5.749839 5.982112 6.539185 40 C 3.880490 5.092728 5.715254 5.824364 6.867783 41 C 5.903888 6.513399 6.697183 7.214312 7.532647 42 H 5.392138 5.493711 5.734523 5.873391 6.312554 43 C 5.003141 6.230970 6.667131 7.082701 7.820156 44 H 3.396548 4.873637 5.671749 5.579277 6.908461 45 C 5.912511 6.862175 7.110118 7.697519 8.120680 46 H 6.837338 7.280783 7.331628 7.953838 8.037953 47 H 5.408211 6.826765 7.283614 7.740553 8.514113 48 H 6.850010 7.830380 7.994195 8.723145 9.000318 49 H 4.285860 4.738894 5.801933 4.540178 6.551649 50 H 3.744332 4.344061 4.648894 5.157877 5.653745 6 7 8 9 10 6 C 0.000000 7 C 1.388049 0.000000 8 O 4.155635 4.981107 0.000000 9 Si 4.675017 5.406569 1.622587 0.000000 10 H 5.047433 5.364870 2.201249 3.055060 0.000000 11 C 4.859726 5.690873 2.482786 4.090935 2.934534 12 C 5.027450 5.210066 3.675719 5.032546 2.393205 13 C 3.817612 4.354092 2.918161 1.872702 4.096010 14 C 3.954984 4.650748 3.842285 2.846367 5.368337 15 C 3.725904 3.793858 3.625147 2.864223 4.108351 16 C 4.015570 4.465472 5.040187 4.151861 6.380753 17 C 3.784496 3.556200 4.871847 4.161188 5.355960 18 C 3.928952 3.926359 5.466452 4.674291 6.374576 19 H 4.510261 5.415553 3.939679 2.958245 5.760284 20 H 4.145816 4.045119 3.553816 2.991332 3.436579 21 H 4.604941 5.130375 5.861764 4.992356 7.361874 22 H 4.235541 3.642745 5.601242 5.006939 5.723345 23 H 4.467157 4.269896 6.506345 5.756891 7.351439 24 H 6.046352 6.235762 4.063284 5.346776 2.445984 25 H 4.983358 4.869998 4.296391 5.473193 2.814440 26 C 5.597077 6.259509 3.932565 5.546515 3.788138 27 C 5.155777 5.501361 4.326453 5.869086 3.668808 28 H 2.146330 1.082620 6.000605 6.307623 6.420359 29 H 3.853195 3.377658 4.163944 4.859226 3.057292 30 H 2.140468 3.382395 2.536498 3.426466 4.052259 31 H 5.838335 6.603339 4.608396 6.221909 4.795579 32 H 6.601381 7.215773 4.446142 5.996049 4.000549 33 H 4.372204 4.711007 4.443763 5.945622 4.121496 34 H 4.295724 5.319981 2.515895 4.043775 3.621593 35 H 5.676724 6.560966 2.516355 3.957428 3.090809 36 H 3.382943 2.145786 5.762933 6.168484 5.295883 37 H 1.082455 2.146686 4.748723 5.159628 5.942941 38 C 6.133421 6.578647 2.860266 1.877887 2.981714 39 C 6.760998 7.014883 4.098159 2.884521 4.016651 40 C 6.968969 7.430921 3.223333 2.838150 2.817987 41 C 8.011880 8.157669 5.234138 4.180243 4.729278 42 H 6.458108 6.662173 4.412268 3.019775 4.601137 43 C 8.187783 8.518548 4.578645 4.147909 3.761483 44 H 6.839781 7.424306 2.823644 2.935333 2.549581 45 C 8.652847 8.845289 5.430985 4.683299 4.623806 46 H 8.626679 8.665696 6.180425 5.030783 5.671471 47 H 8.916552 9.264493 5.170660 4.982612 4.186849 48 H 9.666624 9.793908 6.475334 5.766076 5.513846 49 H 5.478819 6.418451 2.513173 1.482276 4.307624 50 H 6.064621 6.285867 5.380304 6.911440 4.510267 11 12 13 14 15 11 C 0.000000 12 C 2.626188 0.000000 13 C 5.252336 5.779313 0.000000 14 C 6.037690 6.875040 1.396079 0.000000 15 C 5.749812 5.637840 1.398320 2.394173 0.000000 16 C 7.099571 7.696411 2.427490 1.389592 2.771939 17 C 6.850606 6.605559 2.426236 2.770583 1.386565 18 C 7.457867 7.575389 2.804194 2.402791 2.403373 19 H 6.053873 7.280374 2.149991 1.085017 3.382095 20 H 5.530217 5.028633 2.154619 3.383723 1.085910 21 H 7.833115 8.611093 3.405512 2.147648 3.854966 22 H 7.424749 6.805050 3.404529 3.853622 2.144441 23 H 8.404168 8.415942 3.887189 3.385675 3.385135 24 H 2.979015 1.097228 6.330639 7.505418 6.227416 25 H 3.626852 1.088688 5.933204 7.063142 5.532926 26 C 1.525911 2.417990 6.603452 7.414563 6.921999 27 C 2.470973 1.517972 6.608535 7.512621 6.617323 28 H 6.735031 6.235392 5.058116 5.154748 4.431706 29 H 4.578351 2.800086 4.684927 5.783922 3.922434 30 H 3.144877 4.309123 3.426027 3.694834 3.979820 31 H 2.172215 3.390645 7.210959 7.866938 7.613115 32 H 2.156860 2.757076 7.244391 8.139902 7.567391 33 H 2.825474 2.152701 6.413522 7.186221 6.385411 34 H 1.091080 3.406541 5.004753 5.563635 5.634975 35 H 1.088871 3.344131 5.423226 6.210690 6.076639 36 H 6.390237 4.992847 5.244548 5.932446 4.222637 37 H 5.451885 5.962037 4.213595 3.985247 4.326216 38 C 4.996029 5.357854 3.070595 4.237062 3.505745 39 C 6.307070 6.366779 3.370938 4.462531 3.493237 40 C 4.784442 5.110951 4.342590 5.512194 4.740871 41 C 7.228065 7.043174 4.739759 5.825157 4.698122 42 H 6.773972 6.851711 2.888825 3.822494 2.923796 43 C 5.940568 5.928086 5.475471 6.665446 5.690249 44 H 3.952384 4.597634 4.662089 5.771804 5.188982 45 C 7.072011 6.849272 5.638411 6.797964 5.672182 46 H 8.238802 7.933697 5.292831 6.280982 5.103916 47 H 6.137433 6.097684 6.434763 7.625626 6.664903 48 H 7.993062 7.624677 6.680405 7.831081 6.636795 49 H 4.669053 6.166991 2.698079 3.030291 3.987961 50 H 3.429547 2.194222 7.656056 8.582876 7.588772 16 17 18 19 20 16 C 0.000000 17 C 2.402976 0.000000 18 C 1.386994 1.389675 0.000000 19 H 2.139482 3.855542 3.380740 0.000000 20 H 3.857758 2.136120 3.381479 4.287844 0.000000 21 H 1.083037 3.385673 2.145264 2.461015 4.940789 22 H 3.385088 1.083052 2.147410 4.938583 2.455535 23 H 2.145539 2.147286 1.082999 4.274658 4.273495 24 H 8.421581 7.296703 8.327633 7.866651 5.519474 25 H 7.732380 6.354954 7.416416 7.610368 4.837797 26 C 8.378873 7.939579 8.614088 7.492349 6.595303 27 C 8.305751 7.497437 8.296463 7.799857 6.179619 28 H 4.682243 3.865247 4.008997 5.939845 4.781052 29 H 6.196868 4.497534 5.635490 6.549801 3.247157 30 H 4.423396 4.660015 4.855689 3.835652 4.316553 31 H 8.789864 8.557402 9.104600 7.858423 7.397690 32 H 9.180178 8.669742 9.417909 8.192380 7.143047 33 H 7.844685 7.110289 7.807213 7.506559 6.073412 34 H 6.574309 6.630052 7.049848 5.489495 5.619091 35 H 7.401425 7.284311 7.874632 6.100216 5.854738 36 H 5.783676 3.999499 4.880133 6.849882 3.977333 37 H 3.886852 4.232772 4.012070 4.387038 4.931149 38 C 5.398766 4.842008 5.648373 4.482717 3.157999 39 C 5.404620 4.633132 5.477528 4.857150 3.130639 40 C 6.723486 6.102441 6.974496 5.659329 4.229350 41 C 6.699236 5.742499 6.665174 6.214433 4.171584 42 H 4.592264 3.873919 4.615735 4.326039 2.805960 43 C 7.804983 6.985743 7.944802 6.860851 5.051596 44 H 7.048552 6.575054 7.392339 5.810762 4.727233 45 C 7.794705 6.830643 7.810387 7.098254 5.026928 46 H 6.990953 5.952703 6.847850 6.732707 4.620963 47 H 8.800615 7.977459 8.956054 7.770654 5.985345 48 H 8.784098 7.733824 8.742406 8.141679 5.947427 49 H 4.415559 5.120394 5.294003 2.600241 4.337607 50 H 9.343975 8.431418 9.272227 8.888233 7.086238 21 22 23 24 25 21 H 0.000000 22 H 4.281288 0.000000 23 H 2.472846 2.474080 0.000000 24 H 9.362990 7.491733 9.210542 0.000000 25 H 8.682613 6.385004 8.174762 1.758045 0.000000 26 C 9.116054 8.382719 9.497020 2.680822 3.412120 27 C 9.112040 7.759119 9.094942 2.148487 2.194572 28 H 5.199648 3.812171 4.071954 7.267437 5.828798 29 H 7.182873 4.379278 6.303283 3.545508 2.082516 30 H 5.020979 5.384696 5.686795 5.165467 4.726371 31 H 9.433723 9.040840 9.949664 3.731734 4.296224 32 H 9.950389 9.095169 10.337221 2.566499 3.774167 33 H 8.594147 7.363170 8.530853 3.056910 2.517398 34 H 7.202950 7.290092 7.962759 3.956252 4.285242 35 H 8.119331 7.926431 8.876273 3.390257 4.381508 36 H 6.616011 3.552813 5.154821 5.884704 4.253270 37 H 4.231243 4.780009 4.432024 6.976037 5.997184 38 C 6.314924 5.454239 6.693190 5.352546 5.697240 39 C 6.324308 5.122886 6.436085 6.370366 6.521109 40 C 7.630644 6.638122 8.022415 4.831213 5.575540 41 C 7.610844 6.064405 7.558462 6.865420 7.145230 42 H 5.489454 4.398039 5.525667 7.005024 6.925228 43 C 8.729323 7.393088 8.951794 5.462339 6.291117 44 H 7.919390 7.158324 8.459582 4.267127 5.242842 45 C 8.720947 7.141042 8.746774 6.462390 7.041398 46 H 7.869071 6.168532 7.642922 7.784636 7.938051 47 H 9.720354 8.362088 9.970550 5.458089 6.525260 48 H 9.706773 7.961489 9.640411 7.142963 7.770579 49 H 5.004689 6.085699 6.344531 6.438233 6.743350 50 H 10.155156 8.611059 10.035162 2.507332 2.611434 26 27 28 29 30 26 C 0.000000 27 C 1.532163 0.000000 28 H 7.264076 6.469577 0.000000 29 H 4.905324 3.849407 4.269893 0.000000 30 H 4.211509 4.338716 4.275826 4.283311 0.000000 31 H 1.090245 2.189693 7.542900 5.706403 4.435777 32 H 1.092337 2.147471 8.240037 5.485850 5.161687 33 H 2.166179 1.095370 5.618096 3.685761 3.831812 34 H 2.191599 3.057839 6.307948 4.908898 2.403122 35 H 2.207798 3.368626 7.611837 5.330188 3.791606 36 H 6.731166 5.617768 2.474916 2.448975 4.934755 37 H 6.226143 5.940753 2.475135 4.935588 2.459850 38 C 6.287700 6.508866 7.484500 5.172088 5.092942 39 C 7.559452 7.624778 7.808354 5.674999 6.066390 40 C 5.922429 6.265379 8.409567 5.537621 5.714935 41 C 8.366425 8.396609 8.945345 6.431956 7.341842 42 H 8.071649 8.065974 7.349328 5.786246 6.008177 43 C 6.916839 7.179812 9.475671 6.310735 7.052138 44 H 5.061026 5.589425 8.452389 5.543359 5.351758 45 C 8.084262 8.198459 9.718135 6.721778 7.770952 46 H 9.370617 9.320547 9.368227 7.049549 8.145065 47 H 6.952449 7.287698 10.256017 6.852740 7.675477 48 H 8.917612 9.000106 10.651636 7.515699 8.825314 49 H 6.192537 6.798833 7.253082 6.267905 3.971742 50 H 2.180772 1.090963 7.194439 4.483225 5.390100 31 32 33 34 35 31 H 0.000000 32 H 1.757021 0.000000 33 H 2.463479 3.048444 0.000000 34 H 2.384044 3.020142 3.038872 0.000000 35 H 2.790743 2.378462 3.872368 1.739579 0.000000 36 H 7.289069 7.511492 5.029674 6.371916 7.254545 37 H 6.319004 7.263812 5.107026 4.714688 6.216181 38 C 7.150967 6.470799 6.822334 5.308737 4.692187 39 C 8.447676 7.754645 7.888562 6.594451 6.069365 40 C 6.842101 5.872305 6.790643 5.330205 4.290583 41 C 9.320493 8.414499 8.779767 7.657118 6.916162 42 H 8.907256 8.389855 8.191964 6.917977 6.642168 43 C 7.888295 6.712671 7.803998 6.594774 5.416197 44 H 5.945896 4.944479 6.183467 4.563652 3.330866 45 C 9.072750 7.954482 8.742332 7.658351 6.640484 46 H 10.328976 9.442995 9.661114 8.636928 7.968721 47 H 7.923003 6.580420 8.032065 6.900543 5.526032 48 H 9.927336 8.702830 9.599815 8.638075 7.538473 49 H 6.708170 6.609690 6.867848 4.435093 4.315038 50 H 2.614709 2.427464 1.760772 4.046784 4.217930 36 37 38 39 40 36 H 0.000000 37 H 4.280302 0.000000 38 C 6.793259 6.775505 0.000000 39 C 7.029157 7.396751 1.396232 0.000000 40 C 7.504105 7.670803 1.398808 2.393474 0.000000 41 C 7.902861 8.705756 2.426590 1.389553 2.768421 42 H 6.771947 7.015433 2.150828 1.084802 3.382095 43 C 8.329310 8.939426 2.429271 2.772877 1.387248 44 H 7.630087 7.520665 2.151610 3.381062 1.085560 45 C 8.511397 9.402779 2.806310 2.405195 2.402171 46 H 8.305369 9.302264 3.404091 2.146395 3.851335 47 H 9.018530 9.689394 3.407379 3.855858 2.145761 48 H 9.315320 10.440897 3.889176 3.387455 3.384535 49 H 7.460122 5.714786 2.761605 3.668665 3.529735 50 H 6.190635 6.847937 7.428260 8.516208 7.077694 41 42 43 44 45 41 C 0.000000 42 H 2.139286 0.000000 43 C 2.401883 3.857597 0.000000 44 H 3.853928 4.285598 2.137817 0.000000 45 C 1.387382 3.382361 1.388912 3.381052 0.000000 46 H 1.082919 2.459099 3.384158 4.936847 2.144801 47 H 3.384402 4.940585 1.082988 2.459300 2.146908 48 H 2.146001 4.275327 2.146940 4.274403 1.082868 49 H 4.890540 3.749494 4.786174 3.496580 5.353818 50 H 9.192723 8.999798 7.873491 6.389751 8.901773 46 47 48 49 50 46 H 0.000000 47 H 4.280209 0.000000 48 H 2.472346 2.474274 0.000000 49 H 5.705292 5.544573 6.403030 0.000000 50 H 10.105206 7.874684 9.629263 7.851854 0.000000 Symmetry turned off by external request. Stoichiometry C22H25OPSi Framework group C1[X(C22H25OPSi)] Deg. of freedom 144 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2215680 0.2002642 0.1275341 Leave Link 202 at Sat May 7 01:29:25 2016, MaxMem= 1073741824 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 -- -78.09297 -66.99735 -19.57775 -10.54992 -10.54754 Alpha occ. eigenvalues -- -10.54491 -10.54440 -10.54302 -10.54199 -10.53995 Alpha occ. eigenvalues -- -10.53931 -10.53842 -10.53812 -10.53769 -10.53724 Alpha occ. eigenvalues -- -10.53716 -10.53693 -10.53571 -10.53554 -10.53393 Alpha occ. eigenvalues -- -10.52951 -10.52533 -10.52159 -10.51921 -10.50565 Alpha occ. eigenvalues -- -6.89649 -5.53444 -5.01382 -5.01288 -5.01261 Alpha occ. eigenvalues -- -3.84560 -3.84526 -3.84500 -1.07613 -0.96665 Alpha occ. eigenvalues -- -0.95602 -0.95318 -0.91843 -0.85367 -0.84760 Alpha occ. eigenvalues -- -0.84106 -0.83896 -0.83748 -0.83096 -0.80414 Alpha occ. eigenvalues -- -0.77476 -0.69569 -0.69196 -0.68614 -0.68321 Alpha occ. eigenvalues -- -0.67976 -0.67124 -0.65085 -0.64803 -0.60741 Alpha occ. eigenvalues -- -0.59775 -0.58655 -0.56426 -0.54009 -0.53809 Alpha occ. eigenvalues -- -0.52768 -0.52395 -0.51654 -0.51422 -0.51138 Alpha occ. eigenvalues -- -0.50940 -0.49493 -0.49045 -0.48359 -0.48272 Alpha occ. eigenvalues -- -0.48089 -0.47510 -0.46864 -0.45632 -0.44926 Alpha occ. eigenvalues -- -0.43681 -0.42956 -0.42429 -0.41759 -0.41164 Alpha occ. eigenvalues -- -0.40886 -0.40209 -0.39607 -0.39531 -0.39120 Alpha occ. eigenvalues -- -0.38936 -0.38125 -0.37378 -0.34209 -0.33175 Alpha occ. eigenvalues -- -0.31716 -0.31488 -0.30738 -0.30726 -0.30082 Alpha occ. eigenvalues -- -0.29643 -0.29012 Alpha virt. eigenvalues -- 0.00059 0.00827 0.00958 0.01931 0.02137 Alpha virt. eigenvalues -- 0.03123 0.05689 0.06227 0.07315 0.08572 Alpha virt. eigenvalues -- 0.08935 0.09277 0.09575 0.09935 0.10478 Alpha virt. eigenvalues -- 0.10814 0.11215 0.11645 0.11881 0.12080 Alpha virt. eigenvalues -- 0.12587 0.12970 0.13308 0.13628 0.14005 Alpha virt. eigenvalues -- 0.14219 0.14744 0.14830 0.15045 0.15480 Alpha virt. eigenvalues -- 0.16247 0.17182 0.17561 0.18006 0.18204 Alpha virt. eigenvalues -- 0.18314 0.18724 0.19724 0.20013 0.20411 Alpha virt. eigenvalues -- 0.20587 0.20995 0.21414 0.21973 0.22380 Alpha virt. eigenvalues -- 0.22980 0.23379 0.23590 0.24024 0.24368 Alpha virt. eigenvalues -- 0.24635 0.25047 0.25436 0.25542 0.26019 Alpha virt. eigenvalues -- 0.26336 0.26528 0.26840 0.27454 0.27624 Alpha virt. eigenvalues -- 0.28265 0.28490 0.28788 0.29300 0.29474 Alpha virt. eigenvalues -- 0.29688 0.30320 0.30490 0.30554 0.30742 Alpha virt. eigenvalues -- 0.30996 0.32506 0.32732 0.33322 0.33547 Alpha virt. eigenvalues -- 0.34184 0.34449 0.34714 0.35296 0.35421 Alpha virt. eigenvalues -- 0.35825 0.36555 0.36641 0.37282 0.38069 Alpha virt. eigenvalues -- 0.38489 0.38620 0.38734 0.39109 0.39448 Alpha virt. eigenvalues -- 0.40129 0.40798 0.41242 0.41468 0.41724 Alpha virt. eigenvalues -- 0.41922 0.42153 0.42784 0.43098 0.43312 Alpha virt. eigenvalues -- 0.43679 0.43757 0.44313 0.44434 0.44563 Alpha virt. eigenvalues -- 0.45081 0.45392 0.45515 0.45829 0.46051 Alpha virt. eigenvalues -- 0.46534 0.46629 0.46708 0.46860 0.47455 Alpha virt. eigenvalues -- 0.47795 0.47908 0.48220 0.48456 0.48692 Alpha virt. eigenvalues -- 0.49116 0.49802 0.49995 0.50282 0.50708 Alpha virt. eigenvalues -- 0.51080 0.51625 0.51737 0.51891 0.52211 Alpha virt. eigenvalues -- 0.52648 0.52769 0.53005 0.53705 0.53896 Alpha virt. eigenvalues -- 0.54323 0.54399 0.54942 0.55069 0.55702 Alpha virt. eigenvalues -- 0.55898 0.56138 0.56676 0.57008 0.57695 Alpha virt. eigenvalues -- 0.58397 0.58901 0.59541 0.60141 0.60831 Alpha virt. eigenvalues -- 0.61315 0.61537 0.61791 0.61913 0.62462 Alpha virt. eigenvalues -- 0.63324 0.64179 0.65133 0.65674 0.67520 Alpha virt. eigenvalues -- 0.68022 0.68118 0.68566 0.69460 0.70209 Alpha virt. eigenvalues -- 0.70404 0.70993 0.71625 0.72040 0.72555 Alpha virt. eigenvalues -- 0.72754 0.73152 0.74113 0.74279 0.75104 Alpha virt. eigenvalues -- 0.75464 0.75828 0.76078 0.76372 0.77097 Alpha virt. eigenvalues -- 0.77364 0.77714 0.78348 0.79050 0.79167 Alpha virt. eigenvalues -- 0.79570 0.80237 0.80766 0.81155 0.81554 Alpha virt. eigenvalues -- 0.82406 0.83371 0.83625 0.83870 0.84596 Alpha virt. eigenvalues -- 0.85282 0.85424 0.85874 0.86522 0.86752 Alpha virt. eigenvalues -- 0.87340 0.88077 0.88796 0.89470 0.90207 Alpha virt. eigenvalues -- 0.90750 0.91021 0.91382 0.92309 0.93816 Alpha virt. eigenvalues -- 0.94064 0.94428 0.94773 0.95197 0.95417 Alpha virt. eigenvalues -- 0.96007 0.96222 0.96521 0.97433 0.97816 Alpha virt. eigenvalues -- 0.98218 0.99408 0.99784 1.00636 1.01884 Alpha virt. eigenvalues -- 1.02569 1.03253 1.04262 1.04759 1.05078 Alpha virt. eigenvalues -- 1.06123 1.06298 1.07025 1.07583 1.08061 Alpha virt. eigenvalues -- 1.08448 1.09010 1.09420 1.10220 1.10607 Alpha virt. eigenvalues -- 1.11401 1.12132 1.12776 1.12980 1.13674 Alpha virt. eigenvalues -- 1.14045 1.15013 1.15519 1.15984 1.16511 Alpha virt. eigenvalues -- 1.16872 1.17380 1.18224 1.18628 1.19548 Alpha virt. eigenvalues -- 1.20078 1.20495 1.21067 1.21270 1.21978 Alpha virt. eigenvalues -- 1.23097 1.23380 1.23976 1.24263 1.25653 Alpha virt. eigenvalues -- 1.25844 1.26342 1.26495 1.26945 1.28108 Alpha virt. eigenvalues -- 1.28229 1.28777 1.28840 1.29786 1.30050 Alpha virt. eigenvalues -- 1.30341 1.31321 1.31643 1.32297 1.32544 Alpha virt. eigenvalues -- 1.33516 1.33660 1.33870 1.34421 1.34928 Alpha virt. eigenvalues -- 1.35339 1.35415 1.36382 1.37403 1.37933 Alpha virt. eigenvalues -- 1.38595 1.39154 1.40523 1.41452 1.42138 Alpha virt. eigenvalues -- 1.43106 1.44013 1.44375 1.45692 1.46204 Alpha virt. eigenvalues -- 1.46795 1.48087 1.48850 1.49312 1.49842 Alpha virt. eigenvalues -- 1.50649 1.51561 1.51969 1.52303 1.52750 Alpha virt. eigenvalues -- 1.53259 1.53478 1.53863 1.55652 1.56293 Alpha virt. eigenvalues -- 1.56334 1.56694 1.56932 1.58075 1.58399 Alpha virt. eigenvalues -- 1.58638 1.59727 1.60273 1.61436 1.61549 Alpha virt. eigenvalues -- 1.62501 1.62599 1.63054 1.63482 1.63931 Alpha virt. eigenvalues -- 1.64370 1.64620 1.65195 1.65327 1.65521 Alpha virt. eigenvalues -- 1.66382 1.67077 1.67144 1.67705 1.68315 Alpha virt. eigenvalues -- 1.69357 1.69653 1.70439 1.71265 1.71430 Alpha virt. eigenvalues -- 1.71781 1.72708 1.73216 1.73711 1.74214 Alpha virt. eigenvalues -- 1.74892 1.75178 1.75559 1.75929 1.75967 Alpha virt. eigenvalues -- 1.76685 1.76955 1.77317 1.77730 1.78195 Alpha virt. eigenvalues -- 1.78413 1.79069 1.79726 1.79833 1.80733 Alpha virt. eigenvalues -- 1.81481 1.82036 1.82377 1.83348 1.84047 Alpha virt. eigenvalues -- 1.85152 1.85416 1.85832 1.87445 1.88238 Alpha virt. eigenvalues -- 1.88920 1.89020 1.89816 1.90676 1.91637 Alpha virt. eigenvalues -- 1.91948 1.92268 1.92636 1.93451 1.95069 Alpha virt. eigenvalues -- 1.95853 1.96598 1.96832 1.97974 1.99291 Alpha virt. eigenvalues -- 1.99501 2.00075 2.00528 2.01245 2.02667 Alpha virt. eigenvalues -- 2.03315 2.03641 2.04957 2.05456 2.06498 Alpha virt. eigenvalues -- 2.06993 2.07874 2.08154 2.09168 2.09741 Alpha virt. eigenvalues -- 2.09970 2.10211 2.10723 2.11003 2.11388 Alpha virt. eigenvalues -- 2.12475 2.13637 2.13707 2.14835 2.15199 Alpha virt. eigenvalues -- 2.16100 2.17030 2.17372 2.18470 2.18871 Alpha virt. eigenvalues -- 2.20783 2.21324 2.21470 2.22142 2.22734 Alpha virt. eigenvalues -- 2.23489 2.24212 2.24826 2.25470 2.26278 Alpha virt. eigenvalues -- 2.26544 2.28123 2.28355 2.29037 2.30314 Alpha virt. eigenvalues -- 2.31047 2.31455 2.32726 2.33687 2.34590 Alpha virt. eigenvalues -- 2.35480 2.36609 2.37053 2.38291 2.39515 Alpha virt. eigenvalues -- 2.40348 2.40579 2.41470 2.42116 2.43353 Alpha virt. eigenvalues -- 2.44052 2.44662 2.45202 2.45737 2.46303 Alpha virt. eigenvalues -- 2.46888 2.47497 2.48825 2.50125 2.51407 Alpha virt. eigenvalues -- 2.51501 2.52155 2.53418 2.53703 2.54637 Alpha virt. eigenvalues -- 2.55588 2.55894 2.56192 2.57529 2.58619 Alpha virt. eigenvalues -- 2.60116 2.60364 2.60595 2.62250 2.62386 Alpha virt. eigenvalues -- 2.62760 2.63406 2.63747 2.64001 2.64359 Alpha virt. eigenvalues -- 2.64606 2.65098 2.65730 2.66492 2.66843 Alpha virt. eigenvalues -- 2.66875 2.67164 2.67520 2.67874 2.68206 Alpha virt. eigenvalues -- 2.68498 2.69318 2.69520 2.69640 2.70182 Alpha virt. eigenvalues -- 2.70495 2.70897 2.71300 2.71674 2.72177 Alpha virt. eigenvalues -- 2.72721 2.73093 2.73332 2.73496 2.73933 Alpha virt. eigenvalues -- 2.74744 2.74928 2.75400 2.75652 2.76002 Alpha virt. eigenvalues -- 2.76131 2.77592 2.77776 2.78336 2.78864 Alpha virt. eigenvalues -- 2.79282 2.79528 2.80511 2.81495 2.81705 Alpha virt. eigenvalues -- 2.82004 2.82732 2.83381 2.83701 2.83846 Alpha virt. eigenvalues -- 2.84714 2.85445 2.85761 2.86298 2.86457 Alpha virt. eigenvalues -- 2.87205 2.87771 2.87851 2.88144 2.88870 Alpha virt. eigenvalues -- 2.89673 2.89718 2.90516 2.91201 2.91465 Alpha virt. eigenvalues -- 2.92371 2.92866 2.93501 2.93791 2.95230 Alpha virt. eigenvalues -- 2.96101 2.96613 2.97046 2.97661 2.97780 Alpha virt. eigenvalues -- 2.98539 2.99651 2.99920 3.00775 3.02442 Alpha virt. eigenvalues -- 3.03470 3.04380 3.05302 3.05746 3.06343 Alpha virt. eigenvalues -- 3.07920 3.08404 3.09078 3.09753 3.10567 Alpha virt. eigenvalues -- 3.11196 3.11485 3.12508 3.13083 3.13587 Alpha virt. eigenvalues -- 3.13796 3.14549 3.15223 3.15450 3.16207 Alpha virt. eigenvalues -- 3.16523 3.16841 3.16972 3.18098 3.18590 Alpha virt. eigenvalues -- 3.18942 3.19244 3.19442 3.20278 3.20699 Alpha virt. eigenvalues -- 3.20917 3.21374 3.21659 3.22173 3.22901 Alpha virt. eigenvalues -- 3.23449 3.24265 3.24508 3.24757 3.25441 Alpha virt. eigenvalues -- 3.26295 3.26608 3.26892 3.27358 3.28116 Alpha virt. eigenvalues -- 3.29440 3.29778 3.30031 3.30338 3.30429 Alpha virt. eigenvalues -- 3.31584 3.32023 3.32409 3.33089 3.33498 Alpha virt. eigenvalues -- 3.34337 3.34537 3.35323 3.35727 3.35813 Alpha virt. eigenvalues -- 3.36893 3.37261 3.37918 3.38473 3.39010 Alpha virt. eigenvalues -- 3.39620 3.39974 3.40336 3.40782 3.41080 Alpha virt. eigenvalues -- 3.41540 3.42090 3.42779 3.42903 3.43286 Alpha virt. eigenvalues -- 3.44093 3.44272 3.44481 3.45330 3.45646 Alpha virt. eigenvalues -- 3.47045 3.47442 3.47546 3.48226 3.48639 Alpha virt. eigenvalues -- 3.49247 3.49631 3.49986 3.50626 3.51248 Alpha virt. eigenvalues -- 3.51467 3.52133 3.53256 3.53878 3.54107 Alpha virt. eigenvalues -- 3.55034 3.55448 3.55876 3.56335 3.56635 Alpha virt. eigenvalues -- 3.57161 3.57353 3.57821 3.58300 3.59183 Alpha virt. eigenvalues -- 3.59845 3.60490 3.61085 3.62694 3.63869 Alpha virt. eigenvalues -- 3.66392 3.66868 3.68051 3.68570 3.68925 Alpha virt. eigenvalues -- 3.69376 3.69903 3.70884 3.73042 3.74175 Alpha virt. eigenvalues -- 3.74618 3.75232 3.75689 3.76034 3.77940 Alpha virt. eigenvalues -- 3.79793 3.80882 3.82179 3.86975 3.87414 Alpha virt. eigenvalues -- 3.89315 3.89936 3.90779 3.91291 3.92466 Alpha virt. eigenvalues -- 3.93724 3.94283 3.96374 3.96927 3.97491 Alpha virt. eigenvalues -- 4.00846 4.02749 4.03451 4.03963 4.04004 Alpha virt. eigenvalues -- 4.04772 4.04930 4.06630 4.07704 4.08357 Alpha virt. eigenvalues -- 4.09627 4.10056 4.11091 4.11707 4.12104 Alpha virt. eigenvalues -- 4.12618 4.12787 4.15715 4.16226 4.16646 Alpha virt. eigenvalues -- 4.17173 4.17751 4.18139 4.18629 4.18892 Alpha virt. eigenvalues -- 4.19095 4.19277 4.19838 4.20654 4.21238 Alpha virt. eigenvalues -- 4.22072 4.22555 4.22807 4.24101 4.24851 Alpha virt. eigenvalues -- 4.25535 4.25977 4.26657 4.27401 4.28864 Alpha virt. eigenvalues -- 4.29191 4.29349 4.30564 4.30626 4.32288 Alpha virt. eigenvalues -- 4.32669 4.33763 4.34109 4.34794 4.37451 Alpha virt. eigenvalues -- 4.38152 4.42568 4.44482 4.48941 4.55603 Alpha virt. eigenvalues -- 4.57724 4.58049 4.59113 4.59321 4.59906 Alpha virt. eigenvalues -- 4.60551 4.60798 4.61101 4.62902 4.63354 Alpha virt. eigenvalues -- 4.64797 4.65449 4.65576 4.66191 4.67262 Alpha virt. eigenvalues -- 4.69133 4.69286 4.80693 4.81600 4.83904 Alpha virt. eigenvalues -- 4.84059 4.84661 4.86117 4.87870 4.88047 Alpha virt. eigenvalues -- 4.89323 4.89741 4.89871 4.93737 5.11620 Alpha virt. eigenvalues -- 5.12128 5.13086 5.13307 5.13838 5.14083 Alpha virt. eigenvalues -- 5.23718 5.24521 5.25089 5.25449 5.25903 Alpha virt. eigenvalues -- 5.26034 5.28185 5.28948 5.32360 5.33252 Alpha virt. eigenvalues -- 5.35048 5.35789 5.37906 5.47707 5.48322 Alpha virt. eigenvalues -- 5.49043 5.50644 5.53196 5.66263 6.54465 Alpha virt. eigenvalues -- 6.58262 6.61617 6.75825 6.91628 6.98502 Alpha virt. eigenvalues -- 7.02114 7.25774 7.79676 8.01728 8.11122 Alpha virt. eigenvalues -- 12.31308 15.98835 22.16245 22.18471 22.46418 Alpha virt. eigenvalues -- 22.50583 22.62076 22.64905 22.69531 22.70338 Alpha virt. eigenvalues -- 22.71964 22.72380 22.74966 22.76448 22.79807 Alpha virt. eigenvalues -- 22.81274 22.83241 22.85662 22.90114 22.91097 Alpha virt. eigenvalues -- 22.96495 23.21065 23.23434 23.28990 44.20997 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 P 13.387490 0.401502 -0.057751 -0.060778 0.005229 0.005479 2 C 0.401502 5.429927 0.306358 0.180557 0.009054 0.042668 3 C -0.057751 0.306358 5.204245 0.023109 0.414967 -0.086873 4 C -0.060778 0.180557 0.023109 5.331948 -0.105617 0.365736 5 C 0.005229 0.009054 0.414967 -0.105617 5.032923 0.002719 6 C 0.005479 0.042668 -0.086873 0.365736 0.002719 5.040882 7 C -0.000780 -0.103497 0.001408 0.042529 0.429078 0.400720 8 O 0.157212 -0.078417 0.000612 0.007153 -0.000265 -0.000389 9 Si -0.037018 0.023066 -0.001268 -0.016711 0.000776 0.001142 10 H 0.409208 -0.014275 0.000697 0.005662 -0.001001 -0.000206 11 C 0.335113 -0.002186 0.004108 -0.009958 -0.000060 0.002345 12 C 0.308415 -0.071358 -0.016730 0.008998 0.008233 0.000016 13 C 0.002876 0.011658 -0.010688 -0.028189 0.001550 0.002869 14 C -0.000819 -0.001426 0.001635 0.010230 -0.000179 -0.000306 15 C -0.000811 0.004614 0.000654 0.003183 0.008479 0.011901 16 C 0.000041 0.000366 -0.000729 -0.005086 0.000508 -0.001902 17 C 0.000555 0.007124 -0.008238 -0.017606 0.003672 0.008447 18 C -0.000056 0.000209 0.000431 0.001721 0.001501 0.005873 19 H 0.000009 0.000122 0.000011 0.000007 0.000006 0.000086 20 H -0.000038 -0.003606 0.004881 0.001537 -0.002585 -0.000729 21 H 0.000000 -0.000018 0.000010 -0.000023 -0.000020 -0.000107 22 H 0.000007 0.000370 -0.001190 -0.000534 0.003052 0.000139 23 H -0.000001 -0.000008 0.000001 0.000117 -0.000050 -0.000050 24 H -0.043088 0.006869 0.000217 -0.000580 -0.000104 0.000018 25 H -0.029216 -0.007676 0.000146 0.000423 0.002676 -0.000183 26 C -0.027919 -0.005350 0.001636 0.001965 -0.000029 -0.000560 27 C -0.067026 0.018734 -0.002933 -0.002252 -0.001348 0.000273 28 H 0.000045 -0.002037 0.008905 0.008420 -0.046303 -0.044720 29 H -0.006984 -0.052249 0.414288 0.011207 -0.019376 -0.002374 30 H -0.003439 -0.069315 0.007193 0.420650 -0.001324 -0.016466 31 H 0.006126 0.000026 -0.000019 -0.000071 -0.000004 -0.000001 32 H 0.003226 -0.000003 -0.000018 -0.000028 0.000004 0.000011 33 H -0.005208 0.004601 -0.000424 -0.001701 0.000358 0.000533 34 H -0.029650 -0.004492 0.000052 0.001297 0.000034 0.001337 35 H -0.035731 0.002045 -0.000289 -0.000332 0.000012 -0.000026 36 H -0.000344 0.008305 -0.044630 -0.001893 0.430322 0.007003 37 H -0.000249 0.009863 -0.002504 -0.046762 0.008034 0.434491 38 C 0.002485 -0.006649 0.000988 0.001834 -0.000145 -0.000147 39 C 0.001510 -0.000114 -0.000003 -0.000006 -0.000001 0.000020 40 C 0.001356 0.000814 0.000108 -0.000140 0.000016 -0.000003 41 C 0.000027 -0.000043 -0.000013 0.000003 -0.000001 0.000000 42 H -0.000010 0.000030 0.000001 -0.000010 0.000002 0.000006 43 C 0.000157 -0.000005 -0.000002 0.000005 0.000000 0.000000 44 H 0.000237 0.000373 -0.000048 -0.000057 0.000002 0.000002 45 C -0.000053 0.000017 -0.000001 -0.000002 0.000000 0.000000 46 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 47 H 0.000062 -0.000002 0.000000 0.000000 0.000000 0.000000 48 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 49 H 0.000794 -0.000284 0.000033 0.000056 0.000001 0.000000 50 H 0.006762 -0.000251 -0.000176 0.000149 -0.000021 -0.000018 7 8 9 10 11 12 1 P -0.000780 0.157212 -0.037018 0.409208 0.335113 0.308415 2 C -0.103497 -0.078417 0.023066 -0.014275 -0.002186 -0.071358 3 C 0.001408 0.000612 -0.001268 0.000697 0.004108 -0.016730 4 C 0.042529 0.007153 -0.016711 0.005662 -0.009958 0.008998 5 C 0.429078 -0.000265 0.000776 -0.001001 -0.000060 0.008233 6 C 0.400720 -0.000389 0.001142 -0.000206 0.002345 0.000016 7 C 5.048969 0.000415 -0.001057 0.000291 -0.000252 -0.001217 8 O 0.000415 8.162549 0.444638 -0.076635 -0.094549 0.018744 9 Si -0.001057 0.444638 12.157661 -0.006264 0.004146 -0.002418 10 H 0.000291 -0.076635 -0.006264 0.672447 0.006213 -0.101121 11 C -0.000252 -0.094549 0.004146 0.006213 5.283762 -0.103494 12 C -0.001217 0.018744 -0.002418 -0.101121 -0.103494 5.563838 13 C -0.008714 -0.031290 0.416096 -0.001357 -0.000483 0.000387 14 C 0.001135 -0.001336 -0.034506 -0.000145 -0.000015 0.000004 15 C 0.002778 -0.003676 -0.070968 0.000105 0.000133 0.000035 16 C -0.002937 0.000448 0.013177 0.000001 -0.000006 0.000000 17 C -0.031213 0.000805 0.008491 0.000113 0.000002 -0.000019 18 C -0.001314 -0.000126 -0.002403 -0.000001 0.000002 -0.000003 19 H 0.000014 0.000053 -0.010870 -0.000007 -0.000003 0.000001 20 H 0.000870 -0.000743 -0.009661 0.000784 0.000036 -0.000231 21 H 0.000032 0.000004 -0.000453 0.000000 0.000000 0.000000 22 H -0.001568 0.000017 -0.000305 0.000001 0.000000 0.000002 23 H 0.000169 -0.000001 0.000070 0.000000 0.000000 0.000000 24 H 0.000004 -0.000509 0.000071 0.002017 0.008507 0.397847 25 H 0.000091 -0.000410 0.000144 0.004891 0.004782 0.405736 26 C 0.000119 0.010404 -0.000300 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36 H -0.000151 0.000000 0.000000 0.000000 0.000000 0.000000 37 H 0.497942 -0.000004 0.000000 0.000000 0.000000 0.000000 38 C -0.000004 5.163585 0.433267 0.415173 -0.037991 -0.045830 39 C 0.000000 0.433267 5.051039 -0.063350 0.495550 0.414314 40 C 0.000000 0.415173 -0.063350 5.122260 -0.046991 0.004629 41 C 0.000000 -0.037991 0.495550 -0.046991 4.928590 -0.023545 42 H 0.000000 -0.045830 0.414314 0.004629 -0.023545 0.475169 43 C 0.000000 -0.041259 -0.048400 0.489155 -0.037697 -0.000880 44 H 0.000000 -0.058562 0.006026 0.417675 -0.001145 -0.000045 45 C 0.000000 -0.043853 -0.050129 -0.053068 0.512102 0.002988 46 H 0.000000 0.004500 -0.030299 -0.000100 0.410263 -0.002186 47 H 0.000000 0.005063 -0.000088 -0.032343 0.004001 0.000081 48 H 0.000000 -0.000827 0.005058 0.005723 -0.035244 -0.000246 49 H 0.000004 -0.039650 0.002251 0.004280 -0.000282 0.000369 50 H 0.000000 0.000000 0.000000 0.000003 0.000000 0.000000 43 44 45 46 47 48 1 P 0.000157 0.000237 -0.000053 0.000000 0.000062 0.000000 2 C -0.000005 0.000373 0.000017 0.000000 -0.000002 0.000000 3 C -0.000002 -0.000048 -0.000001 0.000000 0.000000 0.000000 4 C 0.000005 -0.000057 -0.000002 0.000000 0.000000 0.000000 5 C 0.000000 0.000002 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000002 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.002709 0.007245 -0.000113 0.000003 -0.000003 -0.000001 9 Si 0.003009 -0.009670 0.001351 -0.000391 -0.000509 0.000097 10 H -0.001926 -0.005036 0.000069 -0.000005 0.000086 0.000007 11 C -0.000127 -0.000655 0.000004 0.000000 -0.000004 0.000000 12 C 0.000129 -0.000025 -0.000012 0.000000 -0.000006 0.000000 13 C -0.000038 0.000711 -0.000111 0.000099 0.000009 -0.000005 14 C 0.000019 0.000007 0.000000 0.000006 0.000000 0.000000 15 C -0.000038 -0.000101 -0.000079 0.000009 -0.000003 0.000003 16 C -0.000001 0.000001 0.000000 0.000000 0.000000 0.000000 17 C -0.000006 -0.000009 -0.000006 -0.000007 0.000000 0.000000 18 C -0.000001 0.000001 0.000001 0.000000 0.000000 0.000000 19 H 0.000002 -0.000004 0.000001 0.000000 0.000000 0.000000 20 H 0.000038 -0.000012 -0.000040 0.000011 -0.000001 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 -0.000033 0.000159 0.000006 0.000000 -0.000001 0.000000 25 H -0.000005 -0.000011 -0.000001 0.000000 0.000000 0.000000 26 C 0.000005 0.000034 0.000000 0.000000 0.000000 0.000000 27 C -0.000007 0.000041 0.000000 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000001 -0.000009 0.000000 0.000000 0.000000 0.000000 30 H -0.000001 -0.000029 0.000000 0.000000 0.000000 0.000000 31 H 0.000000 0.000002 0.000000 0.000000 0.000000 0.000000 32 H -0.000001 -0.000003 0.000000 0.000000 0.000000 0.000000 33 H 0.000000 0.000001 0.000000 0.000000 0.000000 0.000000 34 H -0.000001 -0.000038 0.000000 0.000000 0.000000 0.000000 35 H 0.000010 0.001325 0.000004 0.000000 -0.000003 0.000000 36 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 37 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 38 C -0.041259 -0.058562 -0.043853 0.004500 0.005063 -0.000827 39 C -0.048400 0.006026 -0.050129 -0.030299 -0.000088 0.005058 40 C 0.489155 0.417675 -0.053068 -0.000100 -0.032343 0.005723 41 C -0.037697 -0.001145 0.512102 0.410263 0.004001 -0.035244 42 H -0.000880 -0.000045 0.002988 -0.002186 0.000081 -0.000246 43 C 4.932415 -0.021947 0.510989 0.004111 0.410421 -0.036280 44 H -0.021947 0.488450 0.003189 0.000089 -0.002293 -0.000263 45 C 0.510989 0.003189 4.909434 -0.034829 -0.033494 0.414831 46 H 0.004111 0.000089 -0.034829 0.501998 -0.000205 -0.004072 47 H 0.410421 -0.002293 -0.033494 -0.000205 0.502772 -0.004082 48 H -0.036280 -0.000263 0.414831 -0.004072 -0.004082 0.503628 49 H 0.000045 0.000609 0.000077 0.000011 0.000008 -0.000001 50 H 0.000000 -0.000001 0.000000 0.000000 0.000000 0.000000 49 50 1 P 0.000794 0.006762 2 C -0.000284 -0.000251 3 C 0.000033 -0.000176 4 C 0.000056 0.000149 5 C 0.000001 -0.000021 6 C 0.000000 -0.000018 7 C 0.000002 0.000000 8 O -0.016965 0.000043 9 Si 0.427088 -0.000005 10 H -0.000498 -0.000514 11 C -0.000374 0.005733 12 C 0.000033 -0.034282 13 C -0.041398 0.000000 14 C 0.003943 0.000000 15 C 0.006227 0.000000 16 C 0.000646 0.000000 17 C -0.000888 0.000000 18 C 0.000207 0.000000 19 H 0.006155 0.000000 20 H 0.000482 0.000000 21 H 0.000009 0.000000 22 H 0.000002 0.000000 23 H -0.000001 0.000000 24 H -0.000001 -0.005418 25 H 0.000000 -0.004543 26 C -0.000040 -0.040304 27 C -0.000001 0.425987 28 H 0.000000 0.000000 29 H -0.000001 -0.000042 30 H -0.000205 0.000007 31 H 0.000000 -0.002366 32 H 0.000001 -0.005913 33 H 0.000000 -0.018854 34 H 0.000072 -0.000173 35 H 0.000006 -0.000150 36 H 0.000000 0.000001 37 H 0.000004 0.000000 38 C -0.039650 0.000000 39 C 0.002251 0.000000 40 C 0.004280 0.000003 41 C -0.000282 0.000000 42 H 0.000369 0.000000 43 C 0.000045 0.000000 44 H 0.000609 -0.000001 45 C 0.000077 0.000000 46 H 0.000011 0.000000 47 H 0.000008 0.000000 48 H -0.000001 0.000000 49 H 0.711213 0.000000 50 H 0.000000 0.532601 Mulliken charges: 1 1 P 0.371046 2 C -0.046011 3 C -0.162165 4 C -0.130159 5 C -0.184776 6 C -0.179655 7 C -0.125669 8 O -0.487107 9 Si 0.416865 10 H 0.089959 11 C -0.363437 12 C -0.440465 13 C -0.045662 14 C -0.179552 15 C -0.228425 16 C -0.163380 17 C -0.150957 18 C -0.140793 19 H 0.149492 20 H 0.192073 21 H 0.149069 22 H 0.152873 23 H 0.150216 24 H 0.158752 25 H 0.154192 26 C -0.270744 27 C -0.261728 28 H 0.156463 29 H 0.176284 30 H 0.187117 31 H 0.143757 32 H 0.148093 33 H 0.158467 34 H 0.182461 35 H 0.178108 36 H 0.152525 37 H 0.151390 38 C -0.066421 39 C -0.184950 40 C -0.218415 41 C -0.172698 42 H 0.183111 43 C -0.164567 44 H 0.173786 45 C -0.139273 46 H 0.150992 47 H 0.150535 48 H 0.151673 49 H -0.064036 50 H 0.141746 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 0.461005 2 C -0.046011 3 C 0.014119 4 C 0.056958 5 C -0.032251 6 C -0.028264 7 C 0.030794 8 O -0.487107 9 Si 0.352829 11 C -0.002868 12 C -0.127521 13 C -0.045662 14 C -0.030060 15 C -0.036352 16 C -0.014311 17 C 0.001916 18 C 0.009423 26 C 0.021106 27 C 0.038485 38 C -0.066421 39 C -0.001839 40 C -0.044630 41 C -0.021706 43 C -0.014032 45 C 0.012400 APT charges: 1 1 P 0.246679 2 C -0.449758 3 C -0.331816 4 C -0.203957 5 C -0.740351 6 C -0.737265 7 C -0.578184 8 O -0.402146 9 Si 0.030777 10 H 0.190915 11 C -0.523632 12 C -0.753273 13 C -0.356005 14 C -0.520239 15 C -0.344552 16 C -0.718777 17 C -0.491760 18 C -0.750369 19 H 0.478792 20 H 0.157130 21 H 0.923043 22 H 0.560566 23 H 0.959116 24 H 0.472451 25 H 0.297032 26 C -1.527941 27 C -1.272482 28 H 0.896979 29 H 0.401179 30 H 0.321284 31 H 0.717247 32 H 0.586399 33 H 0.217079 34 H 0.290594 35 H 0.393464 36 H 0.735323 37 H 0.679185 38 C -0.383946 39 C -0.414981 40 C -0.396348 41 C -0.682252 42 H 0.266488 43 C -0.644332 44 H 0.207410 45 C -0.753287 46 H 0.843847 47 H 0.790165 48 H 1.108334 49 H 0.312977 50 H 0.893195 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 P 0.437594 2 C -0.449758 3 C 0.069363 4 C 0.117327 5 C -0.005028 6 C -0.058080 7 C 0.318795 8 O -0.402146 9 Si 0.343754 11 C 0.160426 12 C 0.016210 13 C -0.356005 14 C -0.041447 15 C -0.187421 16 C 0.204265 17 C 0.068806 18 C 0.208747 26 C -0.224294 27 C -0.162209 38 C -0.383946 39 C -0.148493 40 C -0.188937 41 C 0.161596 43 C 0.145833 45 C 0.355047 Electronic spatial extent (au): = 9028.2582 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6034 Y= 0.7849 Z= 1.5542 Tot= 2.3670 Quadrupole moment (field-independent basis, Debye-Ang): XX= -157.1758 YY= -155.6957 ZZ= -159.2046 XY= -9.3505 XZ= -4.5012 YZ= -3.6405 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1829 YY= 1.6630 ZZ= -1.8459 XY= -9.3505 XZ= -4.5012 YZ= -3.6405 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -15.9218 YYY= 7.9713 ZZZ= 5.1094 XYY= 10.2895 XXY= -16.5252 XXZ= 25.0227 XZZ= 21.0873 YZZ= -11.8420 YYZ= -9.4654 XYZ= 2.9301 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5663.8065 YYYY= -5393.0513 ZZZZ= -1373.6061 XXXY= -277.7932 XXXZ= -207.8900 YYYX= -241.8573 YYYZ= -20.0918 ZZZX= -16.5045 ZZZY= 2.8822 XXYY= -1793.6968 XXZZ= -1174.3431 YYZZ= -1112.9318 XXYZ= -65.5091 YYXZ= -38.2758 ZZXY= -58.8110 N-N= 2.549202707753D+03 E-N=-8.756961404815D+03 KE= 1.553659788449D+03 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 361.152 -57.302 369.809 -17.020 -8.848 380.698 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sat May 7 01:29:28 2016, MaxMem= 1073741824 cpu: 11.5 (Enter /mnt/data/applications/G09/g09/l607.exe) ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: ProjRed - IRC2r - CAT1H2SiPh2 - Dioxane - MauroFianchini - 26/3/ Storage needed: 2642394 in NPA, 3517224 in NBO (1073728824 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 P 1 S Cor( 1S) 2.00000 -76.98728 2 P 1 S Cor( 2S) 1.99843 -7.82864 3 P 1 S Val( 3S) 1.03060 -0.36479 4 P 1 S Ryd( 4S) 0.00181 1.06933 5 P 1 S Ryd( 5S) 0.00003 15.00769 6 P 1 px Cor( 2p) 1.99981 -5.00282 7 P 1 px Val( 3p) 0.87013 -0.08557 8 P 1 px Ryd( 4p) 0.00179 1.21498 9 P 1 px Ryd( 5p) 0.00031 1.86870 10 P 1 px Ryd( 6p) 0.00001 6.60332 11 P 1 py Cor( 2p) 1.99983 -5.00185 12 P 1 py Val( 3p) 0.76432 -0.05191 13 P 1 py Ryd( 4p) 0.00216 1.24200 14 P 1 py Ryd( 5p) 0.00036 1.95111 15 P 1 py Ryd( 6p) 0.00001 6.43654 16 P 1 pz Cor( 2p) 1.99978 -5.00188 17 P 1 pz Val( 3p) 0.78036 -0.05035 18 P 1 pz Ryd( 4p) 0.00334 1.31533 19 P 1 pz Ryd( 5p) 0.00034 2.03779 20 P 1 pz Ryd( 6p) 0.00001 6.50415 21 P 1 dxy Ryd( 3d) 0.00759 1.22879 22 P 1 dxy Ryd( 4d) 0.00015 2.62927 23 P 1 dxz Ryd( 3d) 0.01225 1.07906 24 P 1 dxz Ryd( 4d) 0.00010 2.38884 25 P 1 dyz Ryd( 3d) 0.01914 1.32203 26 P 1 dyz Ryd( 4d) 0.00007 2.48022 27 P 1 dx2y2 Ryd( 3d) 0.01079 1.10456 28 P 1 dx2y2 Ryd( 4d) 0.00009 2.40557 29 P 1 dz2 Ryd( 3d) 0.00545 1.04929 30 P 1 dz2 Ryd( 4d) 0.00021 2.24363 31 P 1 f(0) Ryd( 4f) 0.00023 2.30781 32 P 1 f(C1) Ryd( 4f) 0.00018 2.20970 33 P 1 f(S1) Ryd( 4f) 0.00033 2.53819 34 P 1 f(C2) Ryd( 4f) 0.00026 2.41828 35 P 1 f(S2) Ryd( 4f) 0.00025 2.49808 36 P 1 f(C3) Ryd( 4f) 0.00028 2.29484 37 P 1 f(S3) Ryd( 4f) 0.00018 2.25462 38 C 2 S Cor( 1S) 1.99903 -10.39162 39 C 2 S Val( 2S) 1.00227 -0.27482 40 C 2 S Ryd( 3S) 0.00471 1.22428 41 C 2 S Ryd( 4S) 0.00143 2.16592 42 C 2 S Ryd( 5S) 0.00000 21.21382 43 C 2 px Val( 2p) 1.13365 -0.14442 44 C 2 px Ryd( 3p) 0.00558 1.10884 45 C 2 px Ryd( 4p) 0.00026 2.34463 46 C 2 py Val( 2p) 1.10587 -0.14118 47 C 2 py Ryd( 3p) 0.00523 1.07742 48 C 2 py Ryd( 4p) 0.00024 2.25573 49 C 2 pz Val( 2p) 1.07979 -0.08773 50 C 2 pz Ryd( 3p) 0.00353 1.07174 51 C 2 pz Ryd( 4p) 0.00019 2.97310 52 C 2 dxy Ryd( 3d) 0.00184 1.58943 53 C 2 dxy Ryd( 4d) 0.00022 3.52658 54 C 2 dxz Ryd( 3d) 0.00170 1.46187 55 C 2 dxz Ryd( 4d) 0.00048 3.50115 56 C 2 dyz Ryd( 3d) 0.00161 1.35845 57 C 2 dyz Ryd( 4d) 0.00048 3.44965 58 C 2 dx2y2 Ryd( 3d) 0.00057 1.25705 59 C 2 dx2y2 Ryd( 4d) 0.00017 3.29423 60 C 2 dz2 Ryd( 3d) 0.00186 1.78904 61 C 2 dz2 Ryd( 4d) 0.00042 3.51596 62 C 2 f(0) Ryd( 4f) 0.00017 3.96987 63 C 2 f(C1) Ryd( 4f) 0.00011 3.89328 64 C 2 f(S1) Ryd( 4f) 0.00010 3.75521 65 C 2 f(C2) Ryd( 4f) 0.00002 3.48134 66 C 2 f(S2) Ryd( 4f) 0.00019 3.73146 67 C 2 f(C3) Ryd( 4f) 0.00014 3.27817 68 C 2 f(S3) Ryd( 4f) 0.00022 3.37660 69 C 3 S Cor( 1S) 1.99913 -10.38319 70 C 3 S Val( 2S) 0.96380 -0.22582 71 C 3 S Ryd( 4S) 0.00135 1.60507 72 C 3 S Ryd( 3S) 0.00008 1.42890 73 C 3 S Ryd( 5S) 0.00000 21.57390 74 C 3 px Val( 2p) 1.06115 -0.09057 75 C 3 px Ryd( 3p) 0.00344 1.07739 76 C 3 px Ryd( 4p) 0.00035 1.81426 77 C 3 py Val( 2p) 1.03418 -0.10038 78 C 3 py Ryd( 3p) 0.00232 1.05415 79 C 3 py Ryd( 4p) 0.00042 1.70635 80 C 3 pz Val( 2p) 1.12453 -0.07756 81 C 3 pz Ryd( 3p) 0.00404 1.14204 82 C 3 pz Ryd( 4p) 0.00033 1.82568 83 C 3 dxy Ryd( 3d) 0.00150 1.44515 84 C 3 dxy Ryd( 4d) 0.00020 3.52695 85 C 3 dxz Ryd( 3d) 0.00078 1.61927 86 C 3 dxz Ryd( 4d) 0.00058 3.53901 87 C 3 dyz Ryd( 3d) 0.00053 1.46072 88 C 3 dyz Ryd( 4d) 0.00040 3.40838 89 C 3 dx2y2 Ryd( 3d) 0.00033 1.19977 90 C 3 dx2y2 Ryd( 4d) 0.00020 3.20567 91 C 3 dz2 Ryd( 3d) 0.00128 1.56026 92 C 3 dz2 Ryd( 4d) 0.00041 3.57227 93 C 3 f(0) Ryd( 4f) 0.00005 3.94598 94 C 3 f(C1) Ryd( 4f) 0.00009 3.89044 95 C 3 f(S1) Ryd( 4f) 0.00009 3.72499 96 C 3 f(C2) Ryd( 4f) 0.00003 3.38397 97 C 3 f(S2) Ryd( 4f) 0.00015 3.72962 98 C 3 f(C3) Ryd( 4f) 0.00013 3.42488 99 C 3 f(S3) Ryd( 4f) 0.00016 3.56113 100 C 4 S Cor( 1S) 1.99913 -10.38032 101 C 4 S Val( 2S) 0.96573 -0.22322 102 C 4 S Ryd( 3S) 0.00144 1.61723 103 C 4 S Ryd( 4S) 0.00008 1.66170 104 C 4 S Ryd( 5S) 0.00000 21.63835 105 C 4 px Val( 2p) 1.02565 -0.08207 106 C 4 px Ryd( 3p) 0.00268 1.05852 107 C 4 px Ryd( 4p) 0.00030 2.15772 108 C 4 py Val( 2p) 0.99959 -0.09438 109 C 4 py Ryd( 3p) 0.00262 0.98509 110 C 4 py Ryd( 4p) 0.00039 1.83081 111 C 4 pz Val( 2p) 1.17597 -0.07615 112 C 4 pz Ryd( 3p) 0.00570 1.24684 113 C 4 pz Ryd( 4p) 0.00022 1.65861 114 C 4 dxy Ryd( 3d) 0.00105 1.58120 115 C 4 dxy Ryd( 4d) 0.00024 3.64040 116 C 4 dxz Ryd( 3d) 0.00147 1.40377 117 C 4 dxz Ryd( 4d) 0.00044 3.44175 118 C 4 dyz Ryd( 3d) 0.00088 1.30568 119 C 4 dyz Ryd( 4d) 0.00031 3.31841 120 C 4 dx2y2 Ryd( 3d) 0.00022 1.24296 121 C 4 dx2y2 Ryd( 4d) 0.00030 3.32784 122 C 4 dz2 Ryd( 3d) 0.00109 1.70590 123 C 4 dz2 Ryd( 4d) 0.00051 3.65046 124 C 4 f(0) Ryd( 4f) 0.00010 3.87367 125 C 4 f(C1) Ryd( 4f) 0.00007 3.81166 126 C 4 f(S1) Ryd( 4f) 0.00006 3.58295 127 C 4 f(C2) Ryd( 4f) 0.00002 3.48053 128 C 4 f(S2) Ryd( 4f) 0.00010 3.82697 129 C 4 f(C3) Ryd( 4f) 0.00015 3.51336 130 C 4 f(S3) Ryd( 4f) 0.00019 3.63640 131 C 5 S Cor( 1S) 1.99922 -10.38094 132 C 5 S Val( 2S) 0.97210 -0.23067 133 C 5 S Ryd( 3S) 0.00088 1.23718 134 C 5 S Ryd( 4S) 0.00006 1.52464 135 C 5 S Ryd( 5S) 0.00001 21.64281 136 C 5 px Val( 2p) 1.03320 -0.08488 137 C 5 px Ryd( 3p) 0.00286 0.93190 138 C 5 px Ryd( 4p) 0.00041 1.89661 139 C 5 py Val( 2p) 1.02527 -0.09663 140 C 5 py Ryd( 3p) 0.00245 0.88952 141 C 5 py Ryd( 4p) 0.00036 1.70540 142 C 5 pz Val( 2p) 1.16631 -0.07398 143 C 5 pz Ryd( 3p) 0.00477 1.20470 144 C 5 pz Ryd( 4p) 0.00015 2.18644 145 C 5 dxy Ryd( 3d) 0.00093 1.74682 146 C 5 dxy Ryd( 4d) 0.00020 3.42943 147 C 5 dxz Ryd( 3d) 0.00125 1.62593 148 C 5 dxz Ryd( 4d) 0.00028 3.20902 149 C 5 dyz Ryd( 3d) 0.00084 1.53759 150 C 5 dyz Ryd( 4d) 0.00026 3.09118 151 C 5 dx2y2 Ryd( 3d) 0.00017 1.47240 152 C 5 dx2y2 Ryd( 4d) 0.00020 2.99715 153 C 5 dz2 Ryd( 3d) 0.00127 1.82194 154 C 5 dz2 Ryd( 4d) 0.00070 3.39998 155 C 5 f(0) Ryd( 4f) 0.00012 3.83828 156 C 5 f(C1) Ryd( 4f) 0.00005 3.77347 157 C 5 f(S1) Ryd( 4f) 0.00007 3.60177 158 C 5 f(C2) Ryd( 4f) 0.00002 3.45669 159 C 5 f(S2) Ryd( 4f) 0.00020 3.78439 160 C 5 f(C3) Ryd( 4f) 0.00017 3.50771 161 C 5 f(S3) Ryd( 4f) 0.00018 3.63379 162 C 6 S Cor( 1S) 1.99921 -10.37990 163 C 6 S Val( 2S) 0.97308 -0.22903 164 C 6 S Ryd( 3S) 0.00095 1.25619 165 C 6 S Ryd( 4S) 0.00007 1.66702 166 C 6 S Ryd( 5S) 0.00001 21.58612 167 C 6 px Val( 2p) 1.06624 -0.08557 168 C 6 px Ryd( 3p) 0.00319 0.97312 169 C 6 px Ryd( 4p) 0.00030 1.94312 170 C 6 py Val( 2p) 1.03359 -0.09467 171 C 6 py Ryd( 3p) 0.00261 0.92697 172 C 6 py Ryd( 4p) 0.00033 1.72183 173 C 6 pz Val( 2p) 1.11556 -0.06713 174 C 6 pz Ryd( 3p) 0.00435 1.15788 175 C 6 pz Ryd( 4p) 0.00024 2.20949 176 C 6 dxy Ryd( 3d) 0.00094 1.64446 177 C 6 dxy Ryd( 4d) 0.00015 3.36369 178 C 6 dxz Ryd( 3d) 0.00069 1.74972 179 C 6 dxz Ryd( 4d) 0.00056 3.35300 180 C 6 dyz Ryd( 3d) 0.00052 1.61314 181 C 6 dyz Ryd( 4d) 0.00041 3.21244 182 C 6 dx2y2 Ryd( 3d) 0.00029 1.39159 183 C 6 dx2y2 Ryd( 4d) 0.00013 2.99520 184 C 6 dz2 Ryd( 3d) 0.00212 1.64723 185 C 6 dz2 Ryd( 4d) 0.00038 3.40378 186 C 6 f(0) Ryd( 4f) 0.00012 3.94820 187 C 6 f(C1) Ryd( 4f) 0.00008 3.84403 188 C 6 f(S1) Ryd( 4f) 0.00008 3.69372 189 C 6 f(C2) Ryd( 4f) 0.00002 3.35703 190 C 6 f(S2) Ryd( 4f) 0.00017 3.73128 191 C 6 f(C3) Ryd( 4f) 0.00015 3.44709 192 C 6 f(S3) Ryd( 4f) 0.00019 3.60098 193 C 7 S Cor( 1S) 1.99922 -10.38172 194 C 7 S Val( 2S) 0.97634 -0.23312 195 C 7 S Ryd( 3S) 0.00092 1.19083 196 C 7 S Ryd( 4S) 0.00006 1.63388 197 C 7 S Ryd( 5S) 0.00000 21.60324 198 C 7 px Val( 2p) 1.09358 -0.08890 199 C 7 px Ryd( 3p) 0.00337 1.04889 200 C 7 px Ryd( 4p) 0.00023 1.81756 201 C 7 py Val( 2p) 1.05381 -0.09803 202 C 7 py Ryd( 3p) 0.00282 0.97328 203 C 7 py Ryd( 4p) 0.00024 1.64519 204 C 7 pz Val( 2p) 1.05550 -0.06248 205 C 7 pz Ryd( 3p) 0.00397 1.07294 206 C 7 pz Ryd( 4p) 0.00037 2.19937 207 C 7 dxy Ryd( 3d) 0.00090 1.53037 208 C 7 dxy Ryd( 4d) 0.00034 3.40590 209 C 7 dxz Ryd( 3d) 0.00118 1.54136 210 C 7 dxz Ryd( 4d) 0.00047 3.36920 211 C 7 dyz Ryd( 3d) 0.00081 1.46619 212 C 7 dyz Ryd( 4d) 0.00037 3.27989 213 C 7 dx2y2 Ryd( 3d) 0.00034 1.20384 214 C 7 dx2y2 Ryd( 4d) 0.00012 3.01423 215 C 7 dz2 Ryd( 3d) 0.00117 1.80267 216 C 7 dz2 Ryd( 4d) 0.00055 3.66122 217 C 7 f(0) Ryd( 4f) 0.00013 3.96736 218 C 7 f(C1) Ryd( 4f) 0.00008 3.90361 219 C 7 f(S1) Ryd( 4f) 0.00010 3.74304 220 C 7 f(C2) Ryd( 4f) 0.00001 3.46312 221 C 7 f(S2) Ryd( 4f) 0.00009 3.77038 222 C 7 f(C3) Ryd( 4f) 0.00014 3.27989 223 C 7 f(S3) Ryd( 4f) 0.00021 3.43985 224 O 8 S Cor( 1S) 1.99979 -19.36809 225 O 8 S Val( 2S) 1.73673 -1.02614 226 O 8 S Ryd( 3S) 0.00684 1.54059 227 O 8 S Ryd( 4S) 0.00018 4.86654 228 O 8 S Ryd( 5S) 0.00000 42.18035 229 O 8 px Val( 2p) 1.87456 -0.37901 230 O 8 px Ryd( 3p) 0.00130 1.11363 231 O 8 px Ryd( 4p) 0.00009 3.10163 232 O 8 py Val( 2p) 1.76649 -0.41471 233 O 8 py Ryd( 3p) 0.00112 1.91510 234 O 8 py Ryd( 4p) 0.00023 3.36574 235 O 8 pz Val( 2p) 1.84054 -0.36970 236 O 8 pz Ryd( 3p) 0.00168 1.13792 237 O 8 pz Ryd( 4p) 0.00009 3.12795 238 O 8 dxy Ryd( 3d) 0.00090 2.49639 239 O 8 dxy Ryd( 4d) 0.00002 6.66563 240 O 8 dxz Ryd( 3d) 0.00063 2.09882 241 O 8 dxz Ryd( 4d) 0.00001 6.55153 242 O 8 dyz Ryd( 3d) 0.00096 2.36800 243 O 8 dyz Ryd( 4d) 0.00004 6.66571 244 O 8 dx2y2 Ryd( 3d) 0.00087 2.35869 245 O 8 dx2y2 Ryd( 4d) 0.00002 6.64425 246 O 8 dz2 Ryd( 3d) 0.00103 2.23172 247 O 8 dz2 Ryd( 4d) 0.00003 6.58293 248 O 8 f(0) Ryd( 4f) 0.00004 5.27347 249 O 8 f(C1) Ryd( 4f) 0.00002 5.26051 250 O 8 f(S1) Ryd( 4f) 0.00007 5.37539 251 O 8 f(C2) Ryd( 4f) 0.00008 5.29540 252 O 8 f(S2) Ryd( 4f) 0.00012 5.32057 253 O 8 f(C3) Ryd( 4f) 0.00008 5.43550 254 O 8 f(S3) Ryd( 4f) 0.00020 5.30588 255 Si 9 S Cor( 1S) 2.00000 -66.09466 256 Si 9 S Cor( 2S) 1.99804 -6.30603 257 Si 9 S Val( 3S) 0.73485 -0.08373 258 Si 9 S Ryd( 4S) 0.00188 0.93737 259 Si 9 S Ryd( 5S) 0.00027 6.58402 260 Si 9 px Cor( 2p) 1.99972 -3.83587 261 Si 9 px Val( 3p) 0.45932 0.08058 262 Si 9 px Ryd( 5p) 0.00149 1.09865 263 Si 9 px Ryd( 4p) 0.00075 0.83133 264 Si 9 px Ryd( 6p) 0.00006 6.32404 265 Si 9 py Cor( 2p) 1.99962 -3.83464 266 Si 9 py Val( 3p) 0.37895 0.10677 267 Si 9 py Ryd( 5p) 0.00315 1.13277 268 Si 9 py Ryd( 4p) 0.00087 0.92245 269 Si 9 py Ryd( 6p) 0.00006 6.32907 270 Si 9 pz Cor( 2p) 1.99977 -3.83678 271 Si 9 pz Val( 3p) 0.63756 0.07442 272 Si 9 pz Ryd( 5p) 0.00124 1.16910 273 Si 9 pz Ryd( 4p) 0.00082 1.03799 274 Si 9 pz Ryd( 6p) 0.00004 6.28219 275 Si 9 dxy Ryd( 4d) 0.00483 2.12811 276 Si 9 dxy Ryd( 3d) 0.00072 1.29429 277 Si 9 dxz Ryd( 4d) 0.00326 2.11852 278 Si 9 dxz Ryd( 3d) 0.00110 1.22279 279 Si 9 dyz Ryd( 4d) 0.00460 2.02158 280 Si 9 dyz Ryd( 3d) 0.00054 1.34035 281 Si 9 dx2y2 Ryd( 4d) 0.00619 1.81896 282 Si 9 dx2y2 Ryd( 3d) 0.00068 1.08852 283 Si 9 dz2 Ryd( 4d) 0.00613 1.92781 284 Si 9 dz2 Ryd( 3d) 0.00052 1.38903 285 Si 9 f(0) Ryd( 4f) 0.00046 2.17707 286 Si 9 f(C1) Ryd( 4f) 0.00015 1.98828 287 Si 9 f(S1) Ryd( 4f) 0.00029 1.90352 288 Si 9 f(C2) Ryd( 4f) 0.00060 1.75797 289 Si 9 f(S2) Ryd( 4f) 0.00044 2.00941 290 Si 9 f(C3) Ryd( 4f) 0.00076 2.22079 291 Si 9 f(S3) Ryd( 4f) 0.00041 2.13136 292 H 10 S Val( 1S) 1.02664 -0.12085 293 H 10 S Ryd( 2S) 0.00280 0.85779 294 H 10 S Ryd( 3S) 0.00018 2.26849 295 H 10 px Ryd( 2p) 0.00078 2.64275 296 H 10 py Ryd( 2p) 0.00015 2.08118 297 H 10 pz Ryd( 2p) 0.00027 2.24776 298 C 11 S Cor( 1S) 1.99943 -10.39165 299 C 11 S Val( 2S) 1.12918 -0.36283 300 C 11 S Ryd( 3S) 0.00266 1.87617 301 C 11 S Ryd( 4S) 0.00043 2.02010 302 C 11 S Ryd( 5S) 0.00000 21.22951 303 C 11 px Val( 2p) 1.23447 -0.13299 304 C 11 px Ryd( 3p) 0.00139 1.05312 305 C 11 px Ryd( 4p) 0.00020 1.80373 306 C 11 py Val( 2p) 1.10499 -0.12976 307 C 11 py Ryd( 3p) 0.00198 1.09306 308 C 11 py Ryd( 4p) 0.00036 1.87926 309 C 11 pz Val( 2p) 1.21923 -0.15363 310 C 11 pz Ryd( 3p) 0.00240 0.90310 311 C 11 pz Ryd( 4p) 0.00042 1.67191 312 C 11 dxy Ryd( 3d) 0.00192 1.21593 313 C 11 dxy Ryd( 4d) 0.00018 3.34973 314 C 11 dxz Ryd( 3d) 0.00122 1.29145 315 C 11 dxz Ryd( 4d) 0.00026 3.43465 316 C 11 dyz Ryd( 3d) 0.00299 1.38840 317 C 11 dyz Ryd( 4d) 0.00028 3.40664 318 C 11 dx2y2 Ryd( 3d) 0.00202 1.26490 319 C 11 dx2y2 Ryd( 4d) 0.00021 3.37474 320 C 11 dz2 Ryd( 3d) 0.00133 1.20463 321 C 11 dz2 Ryd( 4d) 0.00015 3.23322 322 C 11 f(0) Ryd( 4f) 0.00007 3.41555 323 C 11 f(C1) Ryd( 4f) 0.00002 3.27459 324 C 11 f(S1) Ryd( 4f) 0.00005 3.53258 325 C 11 f(C2) Ryd( 4f) 0.00010 3.57010 326 C 11 f(S2) Ryd( 4f) 0.00009 3.58308 327 C 11 f(C3) Ryd( 4f) 0.00008 3.51977 328 C 11 f(S3) Ryd( 4f) 0.00002 3.46649 329 C 12 S Cor( 1S) 1.99949 -10.36437 330 C 12 S Val( 2S) 1.14682 -0.34086 331 C 12 S Ryd( 3S) 0.00442 2.02519 332 C 12 S Ryd( 4S) 0.00037 2.22754 333 C 12 S Ryd( 5S) 0.00000 21.12589 334 C 12 px Val( 2p) 1.14748 -0.10641 335 C 12 px Ryd( 3p) 0.00122 1.08400 336 C 12 px Ryd( 4p) 0.00019 1.84243 337 C 12 py Val( 2p) 1.21944 -0.13094 338 C 12 py Ryd( 3p) 0.00212 1.10642 339 C 12 py Ryd( 4p) 0.00028 1.68319 340 C 12 pz Val( 2p) 1.22425 -0.12322 341 C 12 pz Ryd( 3p) 0.00214 1.07865 342 C 12 pz Ryd( 4p) 0.00044 1.78286 343 C 12 dxy Ryd( 3d) 0.00244 1.32692 344 C 12 dxy Ryd( 4d) 0.00016 3.51108 345 C 12 dxz Ryd( 3d) 0.00131 1.28445 346 C 12 dxz Ryd( 4d) 0.00018 3.28350 347 C 12 dyz Ryd( 3d) 0.00236 1.41019 348 C 12 dyz Ryd( 4d) 0.00024 3.40022 349 C 12 dx2y2 Ryd( 3d) 0.00111 1.19953 350 C 12 dx2y2 Ryd( 4d) 0.00021 3.14639 351 C 12 dz2 Ryd( 3d) 0.00131 1.31568 352 C 12 dz2 Ryd( 4d) 0.00026 3.43494 353 C 12 f(0) Ryd( 4f) 0.00005 3.46169 354 C 12 f(C1) Ryd( 4f) 0.00008 3.62931 355 C 12 f(S1) Ryd( 4f) 0.00008 3.50541 356 C 12 f(C2) Ryd( 4f) 0.00003 3.41469 357 C 12 f(S2) Ryd( 4f) 0.00009 3.46638 358 C 12 f(C3) Ryd( 4f) 0.00002 3.38235 359 C 12 f(S3) Ryd( 4f) 0.00007 3.58646 360 C 13 S Cor( 1S) 1.99914 -10.35742 361 C 13 S Val( 2S) 1.04767 -0.27536 362 C 13 S Ryd( 3S) 0.00574 1.39002 363 C 13 S Ryd( 4S) 0.00091 2.28155 364 C 13 S Ryd( 5S) 0.00000 21.28263 365 C 13 px Val( 2p) 1.14156 -0.12757 366 C 13 px Ryd( 3p) 0.00524 1.12387 367 C 13 px Ryd( 4p) 0.00034 2.01046 368 C 13 py Val( 2p) 1.19549 -0.13610 369 C 13 py Ryd( 3p) 0.00611 1.23861 370 C 13 py Ryd( 4p) 0.00025 2.29153 371 C 13 pz Val( 2p) 1.09436 -0.07625 372 C 13 pz Ryd( 3p) 0.00403 1.15666 373 C 13 pz Ryd( 4p) 0.00030 2.63809 374 C 13 dxy Ryd( 3d) 0.00362 1.32146 375 C 13 dxy Ryd( 4d) 0.00027 3.53246 376 C 13 dxz Ryd( 3d) 0.00136 1.34457 377 C 13 dxz Ryd( 4d) 0.00049 3.44041 378 C 13 dyz Ryd( 3d) 0.00155 1.48455 379 C 13 dyz Ryd( 4d) 0.00056 3.49767 380 C 13 dx2y2 Ryd( 3d) 0.00081 1.11065 381 C 13 dx2y2 Ryd( 4d) 0.00027 3.34663 382 C 13 dz2 Ryd( 3d) 0.00165 1.73852 383 C 13 dz2 Ryd( 4d) 0.00056 3.52198 384 C 13 f(0) Ryd( 4f) 0.00017 3.99857 385 C 13 f(C1) Ryd( 4f) 0.00010 3.75902 386 C 13 f(S1) Ryd( 4f) 0.00012 3.83102 387 C 13 f(C2) Ryd( 4f) 0.00002 3.45311 388 C 13 f(S2) Ryd( 4f) 0.00017 3.76518 389 C 13 f(C3) Ryd( 4f) 0.00026 3.39235 390 C 13 f(S3) Ryd( 4f) 0.00019 3.27312 391 C 14 S Cor( 1S) 1.99920 -10.37406 392 C 14 S Val( 2S) 0.96715 -0.21819 393 C 14 S Ryd( 3S) 0.00092 1.43461 394 C 14 S Ryd( 4S) 0.00008 1.53517 395 C 14 S Ryd( 5S) 0.00000 21.60590 396 C 14 px Val( 2p) 1.01105 -0.08679 397 C 14 px Ryd( 3p) 0.00234 0.89570 398 C 14 px Ryd( 4p) 0.00032 1.76781 399 C 14 py Val( 2p) 1.02487 -0.07745 400 C 14 py Ryd( 3p) 0.00242 0.96392 401 C 14 py Ryd( 4p) 0.00031 1.89944 402 C 14 pz Val( 2p) 1.17224 -0.06644 403 C 14 pz Ryd( 3p) 0.00612 1.17651 404 C 14 pz Ryd( 4p) 0.00016 2.20856 405 C 14 dxy Ryd( 3d) 0.00089 1.62281 406 C 14 dxy Ryd( 4d) 0.00031 3.61854 407 C 14 dxz Ryd( 3d) 0.00088 1.36266 408 C 14 dxz Ryd( 4d) 0.00030 3.24467 409 C 14 dyz Ryd( 3d) 0.00110 1.43905 410 C 14 dyz Ryd( 4d) 0.00038 3.33397 411 C 14 dx2y2 Ryd( 3d) 0.00010 1.31349 412 C 14 dx2y2 Ryd( 4d) 0.00025 3.20742 413 C 14 dz2 Ryd( 3d) 0.00088 1.74014 414 C 14 dz2 Ryd( 4d) 0.00068 3.58617 415 C 14 f(0) Ryd( 4f) 0.00011 3.87660 416 C 14 f(C1) Ryd( 4f) 0.00006 3.56256 417 C 14 f(S1) Ryd( 4f) 0.00005 3.72140 418 C 14 f(C2) Ryd( 4f) 0.00001 3.49310 419 C 14 f(S2) Ryd( 4f) 0.00018 3.82669 420 C 14 f(C3) Ryd( 4f) 0.00015 3.64260 421 C 14 f(S3) Ryd( 4f) 0.00016 3.51743 422 C 15 S Cor( 1S) 1.99917 -10.37411 423 C 15 S Val( 2S) 0.96472 -0.21687 424 C 15 S Ryd( 3S) 0.00156 1.17407 425 C 15 S Ryd( 4S) 0.00077 1.96781 426 C 15 S Ryd( 5S) 0.00001 21.38415 427 C 15 px Val( 2p) 1.02881 -0.08744 428 C 15 px Ryd( 3p) 0.00274 1.00779 429 C 15 px Ryd( 4p) 0.00033 1.89840 430 C 15 py Val( 2p) 1.06313 -0.07794 431 C 15 py Ryd( 3p) 0.00399 1.13545 432 C 15 py Ryd( 4p) 0.00025 2.05724 433 C 15 pz Val( 2p) 1.11278 -0.06135 434 C 15 pz Ryd( 3p) 0.00441 1.16962 435 C 15 pz Ryd( 4p) 0.00033 1.89890 436 C 15 dxy Ryd( 3d) 0.00165 1.41372 437 C 15 dxy Ryd( 4d) 0.00019 3.56038 438 C 15 dxz Ryd( 3d) 0.00060 1.42649 439 C 15 dxz Ryd( 4d) 0.00046 3.43892 440 C 15 dyz Ryd( 3d) 0.00094 1.58056 441 C 15 dyz Ryd( 4d) 0.00061 3.55458 442 C 15 dx2y2 Ryd( 3d) 0.00031 1.15225 443 C 15 dx2y2 Ryd( 4d) 0.00019 3.25421 444 C 15 dz2 Ryd( 3d) 0.00110 1.64174 445 C 15 dz2 Ryd( 4d) 0.00041 3.60451 446 C 15 f(0) Ryd( 4f) 0.00007 3.98502 447 C 15 f(C1) Ryd( 4f) 0.00009 3.72429 448 C 15 f(S1) Ryd( 4f) 0.00009 3.82086 449 C 15 f(C2) Ryd( 4f) 0.00003 3.40276 450 C 15 f(S2) Ryd( 4f) 0.00014 3.78883 451 C 15 f(C3) Ryd( 4f) 0.00014 3.58886 452 C 15 f(S3) Ryd( 4f) 0.00012 3.42573 453 C 16 S Cor( 1S) 1.99921 -10.37338 454 C 16 S Val( 2S) 0.97480 -0.22582 455 C 16 S Ryd( 3S) 0.00088 1.24386 456 C 16 S Ryd( 4S) 0.00005 1.38005 457 C 16 S Ryd( 5S) 0.00000 21.65920 458 C 16 px Val( 2p) 1.04492 -0.09123 459 C 16 px Ryd( 3p) 0.00269 0.90216 460 C 16 px Ryd( 4p) 0.00034 1.67323 461 C 16 py Val( 2p) 1.07942 -0.08231 462 C 16 py Ryd( 3p) 0.00321 0.99529 463 C 16 py Ryd( 4p) 0.00031 1.87383 464 C 16 pz Val( 2p) 1.10409 -0.06195 465 C 16 pz Ryd( 3p) 0.00422 1.12766 466 C 16 pz Ryd( 4p) 0.00028 2.18454 467 C 16 dxy Ryd( 3d) 0.00105 1.56294 468 C 16 dxy Ryd( 4d) 0.00021 3.39392 469 C 16 dxz Ryd( 3d) 0.00058 1.55311 470 C 16 dxz Ryd( 4d) 0.00044 3.28781 471 C 16 dyz Ryd( 3d) 0.00077 1.66862 472 C 16 dyz Ryd( 4d) 0.00059 3.39363 473 C 16 dx2y2 Ryd( 3d) 0.00022 1.30596 474 C 16 dx2y2 Ryd( 4d) 0.00017 3.02596 475 C 16 dz2 Ryd( 3d) 0.00196 1.60278 476 C 16 dz2 Ryd( 4d) 0.00039 3.44094 477 C 16 f(0) Ryd( 4f) 0.00013 3.99090 478 C 16 f(C1) Ryd( 4f) 0.00009 3.69917 479 C 16 f(S1) Ryd( 4f) 0.00009 3.78526 480 C 16 f(C2) Ryd( 4f) 0.00003 3.37073 481 C 16 f(S2) Ryd( 4f) 0.00014 3.74896 482 C 16 f(C3) Ryd( 4f) 0.00019 3.57405 483 C 16 f(S3) Ryd( 4f) 0.00014 3.42444 484 C 17 S Cor( 1S) 1.99921 -10.37355 485 C 17 S Val( 2S) 0.97391 -0.22450 486 C 17 S Ryd( 3S) 0.00092 1.26568 487 C 17 S Ryd( 4S) 0.00006 1.85363 488 C 17 S Ryd( 5S) 0.00001 21.42296 489 C 17 px Val( 2p) 1.02310 -0.08832 490 C 17 px Ryd( 3p) 0.00233 0.90114 491 C 17 px Ryd( 4p) 0.00037 1.77302 492 C 17 py Val( 2p) 1.03185 -0.07811 493 C 17 py Ryd( 3p) 0.00278 0.92988 494 C 17 py Ryd( 4p) 0.00040 1.92763 495 C 17 pz Val( 2p) 1.16646 -0.06559 496 C 17 pz Ryd( 3p) 0.00527 1.21118 497 C 17 pz Ryd( 4p) 0.00012 2.17721 498 C 17 dxy Ryd( 3d) 0.00102 1.68640 499 C 17 dxy Ryd( 4d) 0.00021 3.47959 500 C 17 dxz Ryd( 3d) 0.00093 1.49667 501 C 17 dxz Ryd( 4d) 0.00025 3.14021 502 C 17 dyz Ryd( 3d) 0.00149 1.53558 503 C 17 dyz Ryd( 4d) 0.00027 3.23290 504 C 17 dx2y2 Ryd( 3d) 0.00016 1.43896 505 C 17 dx2y2 Ryd( 4d) 0.00018 3.08916 506 C 17 dz2 Ryd( 3d) 0.00115 1.77894 507 C 17 dz2 Ryd( 4d) 0.00071 3.45131 508 C 17 f(0) Ryd( 4f) 0.00012 3.86213 509 C 17 f(C1) Ryd( 4f) 0.00006 3.58147 510 C 17 f(S1) Ryd( 4f) 0.00006 3.71324 511 C 17 f(C2) Ryd( 4f) 0.00001 3.48696 512 C 17 f(S2) Ryd( 4f) 0.00020 3.83799 513 C 17 f(C3) Ryd( 4f) 0.00017 3.64419 514 C 17 f(S3) Ryd( 4f) 0.00016 3.53103 515 C 18 S Cor( 1S) 1.99922 -10.37609 516 C 18 S Val( 2S) 0.97624 -0.22825 517 C 18 S Ryd( 3S) 0.00090 1.22129 518 C 18 S Ryd( 4S) 0.00006 1.38983 519 C 18 S Ryd( 5S) 0.00000 21.69612 520 C 18 px Val( 2p) 1.06200 -0.09353 521 C 18 px Ryd( 3p) 0.00296 0.94397 522 C 18 px Ryd( 4p) 0.00025 1.63096 523 C 18 py Val( 2p) 1.08944 -0.08424 524 C 18 py Ryd( 3p) 0.00339 1.02342 525 C 18 py Ryd( 4p) 0.00025 1.82595 526 C 18 pz Val( 2p) 1.06257 -0.05945 527 C 18 pz Ryd( 3p) 0.00395 1.07937 528 C 18 pz Ryd( 4p) 0.00036 2.16644 529 C 18 dxy Ryd( 3d) 0.00082 1.58001 530 C 18 dxy Ryd( 4d) 0.00033 3.36964 531 C 18 dxz Ryd( 3d) 0.00076 1.51281 532 C 18 dxz Ryd( 4d) 0.00039 3.24244 533 C 18 dyz Ryd( 3d) 0.00096 1.61070 534 C 18 dyz Ryd( 4d) 0.00048 3.34917 535 C 18 dx2y2 Ryd( 3d) 0.00032 1.25864 536 C 18 dx2y2 Ryd( 4d) 0.00011 2.97249 537 C 18 dz2 Ryd( 3d) 0.00130 1.79022 538 C 18 dz2 Ryd( 4d) 0.00050 3.59383 539 C 18 f(0) Ryd( 4f) 0.00013 4.01145 540 C 18 f(C1) Ryd( 4f) 0.00010 3.73723 541 C 18 f(S1) Ryd( 4f) 0.00010 3.83260 542 C 18 f(C2) Ryd( 4f) 0.00001 3.45779 543 C 18 f(S2) Ryd( 4f) 0.00010 3.79393 544 C 18 f(C3) Ryd( 4f) 0.00019 3.44618 545 C 18 f(S3) Ryd( 4f) 0.00014 3.30658 546 H 19 S Val( 1S) 0.78658 0.06335 547 H 19 S Ryd( 2S) 0.00052 1.16722 548 H 19 S Ryd( 3S) 0.00022 1.72352 549 H 19 px Ryd( 2p) 0.00008 2.43780 550 H 19 py Ryd( 2p) 0.00006 2.55008 551 H 19 pz Ryd( 2p) 0.00039 3.03933 552 H 20 S Val( 1S) 0.78676 0.06343 553 H 20 S Ryd( 2S) 0.00156 0.83637 554 H 20 S Ryd( 3S) 0.00027 2.31648 555 H 20 px Ryd( 2p) 0.00012 2.51259 556 H 20 py Ryd( 2p) 0.00014 2.65584 557 H 20 pz Ryd( 2p) 0.00018 2.96574 558 H 21 S Val( 1S) 0.78416 0.05757 559 H 21 S Ryd( 2S) 0.00033 1.21048 560 H 21 S Ryd( 3S) 0.00020 1.57409 561 H 21 px Ryd( 2p) 0.00014 2.47402 562 H 21 py Ryd( 2p) 0.00020 2.64352 563 H 21 pz Ryd( 2p) 0.00025 2.87640 564 H 22 S Val( 1S) 0.78343 0.05912 565 H 22 S Ryd( 2S) 0.00041 1.21030 566 H 22 S Ryd( 3S) 0.00017 1.65484 567 H 22 px Ryd( 2p) 0.00010 2.44060 568 H 22 py Ryd( 2p) 0.00009 2.55021 569 H 22 pz Ryd( 2p) 0.00040 3.04112 570 H 23 S Val( 1S) 0.78474 0.05654 571 H 23 S Ryd( 2S) 0.00030 1.08059 572 H 23 S Ryd( 3S) 0.00020 1.69647 573 H 23 px Ryd( 2p) 0.00020 2.52758 574 H 23 py Ryd( 2p) 0.00024 2.67666 575 H 23 pz Ryd( 2p) 0.00009 2.80303 576 H 24 S Val( 1S) 0.79398 0.03424 577 H 24 S Ryd( 2S) 0.00067 1.14319 578 H 24 S Ryd( 3S) 0.00015 1.41377 579 H 24 px Ryd( 2p) 0.00022 2.82741 580 H 24 py Ryd( 2p) 0.00016 2.52961 581 H 24 pz Ryd( 2p) 0.00011 2.41095 582 H 25 S Val( 1S) 0.77837 0.05193 583 H 25 S Ryd( 2S) 0.00034 1.25874 584 H 25 S Ryd( 3S) 0.00019 1.42665 585 H 25 px Ryd( 2p) 0.00009 2.40507 586 H 25 py Ryd( 2p) 0.00014 2.41179 587 H 25 pz Ryd( 2p) 0.00028 2.97488 588 C 26 S Cor( 1S) 1.99948 -10.38024 589 C 26 S Val( 2S) 1.04503 -0.29364 590 C 26 S Ryd( 3S) 0.00095 1.35376 591 C 26 S Ryd( 4S) 0.00017 2.87598 592 C 26 S Ryd( 5S) 0.00000 20.89838 593 C 26 px Val( 2p) 1.16749 -0.10131 594 C 26 px Ryd( 3p) 0.00189 1.15497 595 C 26 px Ryd( 4p) 0.00019 1.58228 596 C 26 py Val( 2p) 1.10085 -0.09985 597 C 26 py Ryd( 3p) 0.00117 0.96838 598 C 26 py Ryd( 4p) 0.00014 1.60155 599 C 26 pz Val( 2p) 1.08435 -0.09396 600 C 26 pz Ryd( 3p) 0.00208 1.08292 601 C 26 pz Ryd( 4p) 0.00015 1.65137 602 C 26 dxy Ryd( 3d) 0.00145 1.52817 603 C 26 dxy Ryd( 4d) 0.00030 3.42295 604 C 26 dxz Ryd( 3d) 0.00163 1.47403 605 C 26 dxz Ryd( 4d) 0.00022 3.37422 606 C 26 dyz Ryd( 3d) 0.00050 1.43596 607 C 26 dyz Ryd( 4d) 0.00038 3.27111 608 C 26 dx2y2 Ryd( 3d) 0.00100 1.40697 609 C 26 dx2y2 Ryd( 4d) 0.00025 3.13447 610 C 26 dz2 Ryd( 3d) 0.00095 1.49368 611 C 26 dz2 Ryd( 4d) 0.00029 3.35435 612 C 26 f(0) Ryd( 4f) 0.00002 3.59151 613 C 26 f(C1) Ryd( 4f) 0.00007 3.62419 614 C 26 f(S1) Ryd( 4f) 0.00003 3.65563 615 C 26 f(C2) Ryd( 4f) 0.00003 3.57331 616 C 26 f(S2) Ryd( 4f) 0.00004 3.58684 617 C 26 f(C3) Ryd( 4f) 0.00004 3.51236 618 C 26 f(S3) Ryd( 4f) 0.00006 3.63249 619 C 27 S Cor( 1S) 1.99947 -10.37552 620 C 27 S Val( 2S) 1.04354 -0.29017 621 C 27 S Ryd( 4S) 0.00063 1.91957 622 C 27 S Ryd( 3S) 0.00027 1.62362 623 C 27 S Ryd( 5S) 0.00000 21.46035 624 C 27 px Val( 2p) 1.13347 -0.10011 625 C 27 px Ryd( 3p) 0.00083 1.04601 626 C 27 px Ryd( 4p) 0.00041 1.34135 627 C 27 py Val( 2p) 1.17166 -0.10078 628 C 27 py Ryd( 3p) 0.00204 1.20982 629 C 27 py Ryd( 4p) 0.00040 1.70693 630 C 27 pz Val( 2p) 1.04407 -0.08664 631 C 27 pz Ryd( 3p) 0.00169 1.06563 632 C 27 pz Ryd( 4p) 0.00022 1.69831 633 C 27 dxy Ryd( 3d) 0.00150 1.59604 634 C 27 dxy Ryd( 4d) 0.00018 3.30166 635 C 27 dxz Ryd( 3d) 0.00085 1.51037 636 C 27 dxz Ryd( 4d) 0.00024 3.25491 637 C 27 dyz Ryd( 3d) 0.00105 1.52355 638 C 27 dyz Ryd( 4d) 0.00024 3.20117 639 C 27 dx2y2 Ryd( 3d) 0.00087 1.52035 640 C 27 dx2y2 Ryd( 4d) 0.00033 3.12178 641 C 27 dz2 Ryd( 3d) 0.00108 1.52091 642 C 27 dz2 Ryd( 4d) 0.00037 3.27595 643 C 27 f(0) Ryd( 4f) 0.00004 3.64367 644 C 27 f(C1) Ryd( 4f) 0.00006 3.68014 645 C 27 f(S1) Ryd( 4f) 0.00003 3.54094 646 C 27 f(C2) Ryd( 4f) 0.00004 3.61707 647 C 27 f(S2) Ryd( 4f) 0.00006 3.56335 648 C 27 f(C3) Ryd( 4f) 0.00002 3.45450 649 C 27 f(S3) Ryd( 4f) 0.00008 3.72723 650 H 28 S Val( 1S) 0.78075 0.05516 651 H 28 S Ryd( 2S) 0.00029 1.16648 652 H 28 S Ryd( 3S) 0.00020 1.61524 653 H 28 px Ryd( 2p) 0.00026 2.70149 654 H 28 py Ryd( 2p) 0.00021 2.51992 655 H 28 pz Ryd( 2p) 0.00007 2.80192 656 H 29 S Val( 1S) 0.78238 0.05183 657 H 29 S Ryd( 2S) 0.00118 0.76162 658 H 29 S Ryd( 3S) 0.00026 2.27134 659 H 29 px Ryd( 2p) 0.00012 2.64158 660 H 29 py Ryd( 2p) 0.00010 2.47729 661 H 29 pz Ryd( 2p) 0.00019 2.95328 662 H 30 S Val( 1S) 0.77291 0.06365 663 H 30 S Ryd( 2S) 0.00131 0.80803 664 H 30 S Ryd( 3S) 0.00029 2.32525 665 H 30 px Ryd( 2p) 0.00008 2.60191 666 H 30 py Ryd( 2p) 0.00008 2.45327 667 H 30 pz Ryd( 2p) 0.00025 3.11443 668 H 31 S Val( 1S) 0.78443 0.04334 669 H 31 S Ryd( 2S) 0.00044 1.13894 670 H 31 S Ryd( 3S) 0.00011 1.43973 671 H 31 px Ryd( 2p) 0.00020 2.61286 672 H 31 py Ryd( 2p) 0.00018 2.54405 673 H 31 pz Ryd( 2p) 0.00025 2.73323 674 H 32 S Val( 1S) 0.79919 0.03339 675 H 32 S Ryd( 2S) 0.00070 1.21114 676 H 32 S Ryd( 3S) 0.00010 1.34967 677 H 32 px Ryd( 2p) 0.00024 2.67617 678 H 32 py Ryd( 2p) 0.00025 2.79211 679 H 32 pz Ryd( 2p) 0.00010 2.44471 680 H 33 S Val( 1S) 0.80099 0.03763 681 H 33 S Ryd( 2S) 0.00092 0.79435 682 H 33 S Ryd( 3S) 0.00018 2.16765 683 H 33 px Ryd( 2p) 0.00018 2.98701 684 H 33 py Ryd( 2p) 0.00012 2.49848 685 H 33 pz Ryd( 2p) 0.00012 2.45214 686 H 34 S Val( 1S) 0.75554 0.04365 687 H 34 S Ryd( 3S) 0.00041 1.64666 688 H 34 S Ryd( 2S) 0.00014 1.01342 689 H 34 px Ryd( 2p) 0.00014 2.54630 690 H 34 py Ryd( 2p) 0.00018 2.60722 691 H 34 pz Ryd( 2p) 0.00018 2.65124 692 H 35 S Val( 1S) 0.74963 0.05047 693 H 35 S Ryd( 3S) 0.00025 1.59120 694 H 35 S Ryd( 2S) 0.00010 1.04394 695 H 35 px Ryd( 2p) 0.00019 2.78284 696 H 35 py Ryd( 2p) 0.00013 2.48431 697 H 35 pz Ryd( 2p) 0.00018 2.54888 698 H 36 S Val( 1S) 0.78048 0.05339 699 H 36 S Ryd( 2S) 0.00033 1.17723 700 H 36 S Ryd( 3S) 0.00019 1.65577 701 H 36 px Ryd( 2p) 0.00009 2.55950 702 H 36 py Ryd( 2p) 0.00009 2.43275 703 H 36 pz Ryd( 2p) 0.00039 3.01180 704 H 37 S Val( 1S) 0.77845 0.05740 705 H 37 S Ryd( 2S) 0.00034 1.16479 706 H 37 S Ryd( 3S) 0.00020 1.68416 707 H 37 px Ryd( 2p) 0.00017 2.65087 708 H 37 py Ryd( 2p) 0.00014 2.47589 709 H 37 pz Ryd( 2p) 0.00026 2.91174 710 C 38 S Cor( 1S) 1.99913 -10.36014 711 C 38 S Val( 2S) 1.04834 -0.27765 712 C 38 S Ryd( 3S) 0.00546 1.49297 713 C 38 S Ryd( 4S) 0.00025 1.76912 714 C 38 S Ryd( 5S) 0.00000 21.13918 715 C 38 px Val( 2p) 1.25307 -0.14693 716 C 38 px Ryd( 3p) 0.00688 1.38617 717 C 38 px Ryd( 4p) 0.00030 2.17066 718 C 38 py Val( 2p) 1.06217 -0.07150 719 C 38 py Ryd( 3p) 0.00326 1.07309 720 C 38 py Ryd( 4p) 0.00019 2.63981 721 C 38 pz Val( 2p) 1.11159 -0.12454 722 C 38 pz Ryd( 3p) 0.00318 1.02213 723 C 38 pz Ryd( 4p) 0.00028 1.81570 724 C 38 dxy Ryd( 3d) 0.00232 1.33221 725 C 38 dxy Ryd( 4d) 0.00061 3.58626 726 C 38 dxz Ryd( 3d) 0.00336 1.30056 727 C 38 dxz Ryd( 4d) 0.00037 3.45993 728 C 38 dyz Ryd( 3d) 0.00094 1.31577 729 C 38 dyz Ryd( 4d) 0.00045 3.45629 730 C 38 dx2y2 Ryd( 3d) 0.00182 1.61007 731 C 38 dx2y2 Ryd( 4d) 0.00040 3.47315 732 C 38 dz2 Ryd( 3d) 0.00091 1.21012 733 C 38 dz2 Ryd( 4d) 0.00033 3.38392 734 C 38 f(0) Ryd( 4f) 0.00019 3.44873 735 C 38 f(C1) Ryd( 4f) 0.00019 3.28140 736 C 38 f(S1) Ryd( 4f) 0.00014 3.55823 737 C 38 f(C2) Ryd( 4f) 0.00023 3.60568 738 C 38 f(S2) Ryd( 4f) 0.00015 3.67749 739 C 38 f(C3) Ryd( 4f) 0.00018 3.83730 740 C 38 f(S3) Ryd( 4f) 0.00006 3.77687 741 C 39 S Cor( 1S) 1.99919 -10.37469 742 C 39 S Val( 2S) 0.96824 -0.21934 743 C 39 S Ryd( 4S) 0.00131 1.52412 744 C 39 S Ryd( 3S) 0.00018 1.46493 745 C 39 S Ryd( 5S) 0.00000 21.51865 746 C 39 px Val( 2p) 1.05993 -0.07164 747 C 39 px Ryd( 3p) 0.00315 1.14439 748 C 39 px Ryd( 4p) 0.00029 2.06247 749 C 39 py Val( 2p) 1.14579 -0.07088 750 C 39 py Ryd( 3p) 0.00503 1.21495 751 C 39 py Ryd( 4p) 0.00027 1.64634 752 C 39 pz Val( 2p) 1.00187 -0.09053 753 C 39 pz Ryd( 3p) 0.00187 0.90418 754 C 39 pz Ryd( 4p) 0.00038 1.70713 755 C 39 dxy Ryd( 3d) 0.00123 1.55282 756 C 39 dxy Ryd( 4d) 0.00057 3.49818 757 C 39 dxz Ryd( 3d) 0.00086 1.51402 758 C 39 dxz Ryd( 4d) 0.00027 3.52690 759 C 39 dyz Ryd( 3d) 0.00053 1.37598 760 C 39 dyz Ryd( 4d) 0.00025 3.30422 761 C 39 dx2y2 Ryd( 3d) 0.00125 1.50772 762 C 39 dx2y2 Ryd( 4d) 0.00041 3.46647 763 C 39 dz2 Ryd( 3d) 0.00033 1.35190 764 C 39 dz2 Ryd( 4d) 0.00030 3.32424 765 C 39 f(0) Ryd( 4f) 0.00011 3.51263 766 C 39 f(C1) Ryd( 4f) 0.00015 3.51478 767 C 39 f(S1) Ryd( 4f) 0.00010 3.54383 768 C 39 f(C2) Ryd( 4f) 0.00010 3.76090 769 C 39 f(S2) Ryd( 4f) 0.00012 3.65334 770 C 39 f(C3) Ryd( 4f) 0.00008 3.90155 771 C 39 f(S3) Ryd( 4f) 0.00004 3.68231 772 C 40 S Cor( 1S) 1.99919 -10.37624 773 C 40 S Val( 2S) 0.96626 -0.22010 774 C 40 S Ryd( 3S) 0.00133 1.49346 775 C 40 S Ryd( 4S) 0.00022 1.54135 776 C 40 S Ryd( 5S) 0.00000 21.54285 777 C 40 px Val( 2p) 1.04739 -0.07342 778 C 40 px Ryd( 3p) 0.00288 1.09075 779 C 40 px Ryd( 4p) 0.00028 2.14344 780 C 40 py Val( 2p) 1.12912 -0.07188 781 C 40 py Ryd( 3p) 0.00471 1.18606 782 C 40 py Ryd( 4p) 0.00026 1.74168 783 C 40 pz Val( 2p) 1.03482 -0.09492 784 C 40 pz Ryd( 3p) 0.00274 0.94648 785 C 40 pz Ryd( 4p) 0.00045 1.60341 786 C 40 dxy Ryd( 3d) 0.00091 1.61047 787 C 40 dxy Ryd( 4d) 0.00053 3.52426 788 C 40 dxz Ryd( 3d) 0.00126 1.43612 789 C 40 dxz Ryd( 4d) 0.00024 3.45957 790 C 40 dyz Ryd( 3d) 0.00069 1.43212 791 C 40 dyz Ryd( 4d) 0.00038 3.34730 792 C 40 dx2y2 Ryd( 3d) 0.00123 1.52924 793 C 40 dx2y2 Ryd( 4d) 0.00047 3.46770 794 C 40 dz2 Ryd( 3d) 0.00030 1.31384 795 C 40 dz2 Ryd( 4d) 0.00018 3.23539 796 C 40 f(0) Ryd( 4f) 0.00012 3.52636 797 C 40 f(C1) Ryd( 4f) 0.00012 3.48730 798 C 40 f(S1) Ryd( 4f) 0.00006 3.41173 799 C 40 f(C2) Ryd( 4f) 0.00013 3.74677 800 C 40 f(S2) Ryd( 4f) 0.00015 3.67233 801 C 40 f(C3) Ryd( 4f) 0.00008 3.92807 802 C 40 f(S3) Ryd( 4f) 0.00007 3.77557 803 C 41 S Cor( 1S) 1.99922 -10.37485 804 C 41 S Val( 2S) 0.97559 -0.22765 805 C 41 S Ryd( 3S) 0.00093 1.20655 806 C 41 S Ryd( 4S) 0.00011 1.37035 807 C 41 S Ryd( 5S) 0.00000 21.57358 808 C 41 px Val( 2p) 1.05442 -0.07364 809 C 41 px Ryd( 3p) 0.00319 0.97216 810 C 41 px Ryd( 4p) 0.00038 2.00531 811 C 41 py Val( 2p) 1.12129 -0.06911 812 C 41 py Ryd( 3p) 0.00430 1.11918 813 C 41 py Ryd( 4p) 0.00022 2.08706 814 C 41 pz Val( 2p) 1.04824 -0.09613 815 C 41 pz Ryd( 3p) 0.00252 0.87802 816 C 41 pz Ryd( 4p) 0.00033 1.62876 817 C 41 dxy Ryd( 3d) 0.00106 1.82077 818 C 41 dxy Ryd( 4d) 0.00039 3.32437 819 C 41 dxz Ryd( 3d) 0.00088 1.68216 820 C 41 dxz Ryd( 4d) 0.00016 3.20343 821 C 41 dyz Ryd( 3d) 0.00048 1.67733 822 C 41 dyz Ryd( 4d) 0.00038 3.07493 823 C 41 dx2y2 Ryd( 3d) 0.00137 1.72022 824 C 41 dx2y2 Ryd( 4d) 0.00049 3.20975 825 C 41 dz2 Ryd( 3d) 0.00056 1.53064 826 C 41 dz2 Ryd( 4d) 0.00011 2.97726 827 C 41 f(0) Ryd( 4f) 0.00017 3.52482 828 C 41 f(C1) Ryd( 4f) 0.00016 3.48817 829 C 41 f(S1) Ryd( 4f) 0.00007 3.41457 830 C 41 f(C2) Ryd( 4f) 0.00010 3.76446 831 C 41 f(S2) Ryd( 4f) 0.00015 3.65766 832 C 41 f(C3) Ryd( 4f) 0.00007 3.94777 833 C 41 f(S3) Ryd( 4f) 0.00006 3.76083 834 H 42 S Val( 1S) 0.78252 0.06471 835 H 42 S Ryd( 2S) 0.00081 0.78958 836 H 42 S Ryd( 3S) 0.00024 2.33148 837 H 42 px Ryd( 2p) 0.00012 2.70146 838 H 42 py Ryd( 2p) 0.00022 2.98276 839 H 42 pz Ryd( 2p) 0.00007 2.40360 840 C 43 S Cor( 1S) 1.99921 -10.37536 841 C 43 S Val( 2S) 0.97483 -0.22777 842 C 43 S Ryd( 3S) 0.00096 1.19842 843 C 43 S Ryd( 4S) 0.00011 1.39003 844 C 43 S Ryd( 5S) 0.00000 21.54838 845 C 43 px Val( 2p) 1.07187 -0.07631 846 C 43 px Ryd( 3p) 0.00335 0.99145 847 C 43 px Ryd( 4p) 0.00033 2.00247 848 C 43 py Val( 2p) 1.13703 -0.07110 849 C 43 py Ryd( 3p) 0.00448 1.14572 850 C 43 py Ryd( 4p) 0.00019 2.06314 851 C 43 pz Val( 2p) 1.01728 -0.09459 852 C 43 pz Ryd( 3p) 0.00223 0.82975 853 C 43 pz Ryd( 4p) 0.00037 1.62978 854 C 43 dxy Ryd( 3d) 0.00082 1.83662 855 C 43 dxy Ryd( 4d) 0.00048 3.27655 856 C 43 dxz Ryd( 3d) 0.00082 1.71546 857 C 43 dxz Ryd( 4d) 0.00019 3.26582 858 C 43 dyz Ryd( 3d) 0.00096 1.57814 859 C 43 dyz Ryd( 4d) 0.00017 3.05371 860 C 43 dx2y2 Ryd( 3d) 0.00142 1.68538 861 C 43 dx2y2 Ryd( 4d) 0.00046 3.17004 862 C 43 dz2 Ryd( 3d) 0.00027 1.60355 863 C 43 dz2 Ryd( 4d) 0.00024 3.02208 864 C 43 f(0) Ryd( 4f) 0.00011 3.51081 865 C 43 f(C1) Ryd( 4f) 0.00017 3.50129 866 C 43 f(S1) Ryd( 4f) 0.00011 3.52511 867 C 43 f(C2) Ryd( 4f) 0.00017 3.79492 868 C 43 f(S2) Ryd( 4f) 0.00014 3.62829 869 C 43 f(C3) Ryd( 4f) 0.00005 3.91375 870 C 43 f(S3) Ryd( 4f) 0.00003 3.67585 871 H 44 S Val( 1S) 0.78928 0.05676 872 H 44 S Ryd( 2S) 0.00123 0.82533 873 H 44 S Ryd( 3S) 0.00029 2.29435 874 H 44 px Ryd( 2p) 0.00009 2.66238 875 H 44 py Ryd( 2p) 0.00019 2.93546 876 H 44 pz Ryd( 2p) 0.00012 2.47161 877 C 45 S Cor( 1S) 1.99922 -10.37743 878 C 45 S Val( 2S) 0.97720 -0.23084 879 C 45 S Ryd( 3S) 0.00094 1.17729 880 C 45 S Ryd( 4S) 0.00011 1.34926 881 C 45 S Ryd( 5S) 0.00000 21.61539 882 C 45 px Val( 2p) 1.12404 -0.08037 883 C 45 px Ryd( 3p) 0.00397 1.10013 884 C 45 px Ryd( 4p) 0.00019 1.87086 885 C 45 py Val( 2p) 1.04587 -0.06442 886 C 45 py Ryd( 3p) 0.00366 1.02940 887 C 45 py Ryd( 4p) 0.00039 2.08486 888 C 45 pz Val( 2p) 1.04201 -0.09740 889 C 45 pz Ryd( 3p) 0.00262 0.89736 890 C 45 pz Ryd( 4p) 0.00029 1.55941 891 C 45 dxy Ryd( 3d) 0.00140 1.58030 892 C 45 dxy Ryd( 4d) 0.00042 3.31878 893 C 45 dxz Ryd( 3d) 0.00072 1.54165 894 C 45 dxz Ryd( 4d) 0.00035 3.26396 895 C 45 dyz Ryd( 3d) 0.00069 1.52698 896 C 45 dyz Ryd( 4d) 0.00031 3.26033 897 C 45 dx2y2 Ryd( 3d) 0.00079 1.72812 898 C 45 dx2y2 Ryd( 4d) 0.00055 3.43948 899 C 45 dz2 Ryd( 3d) 0.00050 1.38600 900 C 45 dz2 Ryd( 4d) 0.00015 3.09917 901 C 45 f(0) Ryd( 4f) 0.00017 3.51354 902 C 45 f(C1) Ryd( 4f) 0.00010 3.31425 903 C 45 f(S1) Ryd( 4f) 0.00011 3.59242 904 C 45 f(C2) Ryd( 4f) 0.00013 3.72562 905 C 45 f(S2) Ryd( 4f) 0.00009 3.68999 906 C 45 f(C3) Ryd( 4f) 0.00006 3.95340 907 C 45 f(S3) Ryd( 4f) 0.00007 3.75829 908 H 46 S Val( 1S) 0.78330 0.05683 909 H 46 S Ryd( 2S) 0.00036 1.14830 910 H 46 S Ryd( 3S) 0.00018 1.69987 911 H 46 px Ryd( 2p) 0.00012 2.66320 912 H 46 py Ryd( 2p) 0.00029 2.87298 913 H 46 pz Ryd( 2p) 0.00016 2.45733 914 H 47 S Val( 1S) 0.78381 0.05533 915 H 47 S Ryd( 2S) 0.00038 1.14773 916 H 47 S Ryd( 3S) 0.00019 1.69613 917 H 47 px Ryd( 2p) 0.00016 2.69532 918 H 47 py Ryd( 2p) 0.00033 2.90279 919 H 47 pz Ryd( 2p) 0.00007 2.38750 920 H 48 S Val( 1S) 0.78367 0.05533 921 H 48 S Ryd( 2S) 0.00031 1.02991 922 H 48 S Ryd( 3S) 0.00020 1.75654 923 H 48 px Ryd( 2p) 0.00032 2.81067 924 H 48 py Ryd( 2p) 0.00006 2.73217 925 H 48 pz Ryd( 2p) 0.00015 2.45406 926 H 49 S Val( 1S) 1.21998 -0.14470 927 H 49 S Ryd( 2S) 0.00158 0.79378 928 H 49 S Ryd( 3S) 0.00019 2.26603 929 H 49 px Ryd( 2p) 0.00019 2.03392 930 H 49 py Ryd( 2p) 0.00014 2.08654 931 H 49 pz Ryd( 2p) 0.00250 2.55724 932 H 50 S Val( 1S) 0.78755 0.04721 933 H 50 S Ryd( 2S) 0.00062 1.21451 934 H 50 S Ryd( 3S) 0.00010 1.37051 935 H 50 px Ryd( 2p) 0.00014 2.45048 936 H 50 py Ryd( 2p) 0.00029 2.84981 937 H 50 pz Ryd( 2p) 0.00018 2.59739 WARNING: 1 low occupancy (<1.9990e) core orbital found on P 1 1 low occupancy (<1.9990e) core orbital found on Si 9 WARNING: Population inversion found on atom C 3 Population inversion found on atom C 4 Population inversion found on atom C 5 Population inversion found on atom Si 9 Population inversion found on atom C 14 Population inversion found on atom C 17 Population inversion found on atom C 27 Population inversion found on atom H 34 Population inversion found on atom H 35 Population inversion found on atom C 39 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- P 1 1.48902 9.99785 3.44541 0.06773 13.51098 C 2 -0.35208 1.99903 4.32158 0.03147 6.35208 C 3 -0.20203 1.99913 4.18367 0.01924 6.20203 C 4 -0.18671 1.99913 4.16694 0.02064 6.18671 C 5 -0.21492 1.99922 4.19687 0.01883 6.21492 C 6 -0.20673 1.99921 4.18847 0.01904 6.20673 C 7 -0.19743 1.99922 4.17922 0.01899 6.19743 O 8 -1.23475 1.99979 7.21831 0.01665 9.23475 Si 9 1.74983 9.99715 2.21069 0.04232 12.25017 H 10 -0.03082 0.00000 1.02664 0.00418 1.03082 C 11 -0.70811 1.99943 4.68787 0.02082 6.70811 C 12 -0.75866 1.99949 4.73799 0.02118 6.75866 C 13 -0.51332 1.99914 4.47909 0.03509 6.51332 C 14 -0.19370 1.99920 4.17532 0.01918 6.19370 C 15 -0.19015 1.99917 4.16944 0.02153 6.19015 C 16 -0.22161 1.99921 4.20322 0.01918 6.22161 C 17 -0.21394 1.99921 4.19531 0.01942 6.21394 C 18 -0.20835 1.99922 4.19025 0.01887 6.20835 H 19 0.21215 0.00000 0.78658 0.00127 0.78785 H 20 0.21096 0.00000 0.78676 0.00227 0.78904 H 21 0.21473 0.00000 0.78416 0.00111 0.78527 H 22 0.21540 0.00000 0.78343 0.00117 0.78460 H 23 0.21423 0.00000 0.78474 0.00103 0.78577 H 24 0.20472 0.00000 0.79398 0.00131 0.79528 H 25 0.22058 0.00000 0.77837 0.00104 0.77942 C 26 -0.41121 1.99948 4.39772 0.01400 6.41121 C 27 -0.40574 1.99947 4.39273 0.01353 6.40574 H 28 0.21823 0.00000 0.78075 0.00102 0.78177 H 29 0.21577 0.00000 0.78238 0.00185 0.78423 H 30 0.22508 0.00000 0.77291 0.00202 0.77492 H 31 0.21439 0.00000 0.78443 0.00118 0.78561 H 32 0.19941 0.00000 0.79919 0.00139 0.80059 H 33 0.19750 0.00000 0.80099 0.00151 0.80250 H 34 0.24343 0.00000 0.75554 0.00103 0.75657 H 35 0.24952 0.00000 0.74963 0.00084 0.75048 H 36 0.21843 0.00000 0.78048 0.00109 0.78157 H 37 0.22044 0.00000 0.77845 0.00110 0.77956 C 38 -0.50676 1.99913 4.47517 0.03246 6.50676 C 39 -0.19421 1.99919 4.17583 0.01918 6.19421 C 40 -0.19656 1.99919 4.17758 0.01978 6.19656 C 41 -0.21739 1.99922 4.19954 0.01864 6.21739 H 42 0.21603 0.00000 0.78252 0.00146 0.78397 C 43 -0.21887 1.99921 4.20101 0.01864 6.21887 H 44 0.20881 0.00000 0.78928 0.00192 0.79119 C 45 -0.20712 1.99922 4.18911 0.01878 6.20712 H 46 0.21559 0.00000 0.78330 0.00111 0.78441 H 47 0.21507 0.00000 0.78381 0.00112 0.78493 H 48 0.21530 0.00000 0.78367 0.00103 0.78470 H 49 -0.22458 0.00000 1.21998 0.00460 1.22458 H 50 0.21112 0.00000 0.78755 0.00133 0.78888 ======================================================================= * Total * 0.00000 65.97792 127.39789 0.62419 194.00000 Natural Population -------------------------------------------------------- Core 65.97792 ( 99.9665% of 66) Valence 127.39789 ( 99.5296% of 128) Natural Minimal Basis 193.37581 ( 99.6783% of 194) Natural Rydberg Basis 0.62419 ( 0.3217% of 194) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- P 1 [core]3S( 1.03)3p( 2.41)3d( 0.06)4p( 0.01) C 2 [core]2S( 1.00)2p( 3.32)3p( 0.01)3d( 0.01) C 3 [core]2S( 0.96)2p( 3.22)3p( 0.01) C 4 [core]2S( 0.97)2p( 3.20)3p( 0.01) C 5 [core]2S( 0.97)2p( 3.22)3p( 0.01) C 6 [core]2S( 0.97)2p( 3.22)3p( 0.01) C 7 [core]2S( 0.98)2p( 3.20)3p( 0.01) O 8 [core]2S( 1.74)2p( 5.48)3S( 0.01) Si 9 [core]3S( 0.73)3p( 1.48)4d( 0.03)5p( 0.01) H 10 1S( 1.03) C 11 [core]2S( 1.13)2p( 3.56)3p( 0.01)3d( 0.01) C 12 [core]2S( 1.15)2p( 3.59)3p( 0.01)3d( 0.01) C 13 [core]2S( 1.05)2p( 3.43)3S( 0.01)3p( 0.02)3d( 0.01) C 14 [core]2S( 0.97)2p( 3.21)3p( 0.01) C 15 [core]2S( 0.96)2p( 3.20)3p( 0.01) C 16 [core]2S( 0.97)2p( 3.23)3p( 0.01) C 17 [core]2S( 0.97)2p( 3.22)3p( 0.01) C 18 [core]2S( 0.98)2p( 3.21)3p( 0.01) H 19 1S( 0.79) H 20 1S( 0.79) H 21 1S( 0.78) H 22 1S( 0.78) H 23 1S( 0.78) H 24 1S( 0.79) H 25 1S( 0.78) C 26 [core]2S( 1.05)2p( 3.35)3p( 0.01)3d( 0.01) C 27 [core]2S( 1.04)2p( 3.35)3d( 0.01) H 28 1S( 0.78) H 29 1S( 0.78) H 30 1S( 0.77) H 31 1S( 0.78) H 32 1S( 0.80) H 33 1S( 0.80) H 34 1S( 0.76) H 35 1S( 0.75) H 36 1S( 0.78) H 37 1S( 0.78) C 38 [core]2S( 1.05)2p( 3.43)3S( 0.01)3p( 0.01)3d( 0.01) C 39 [core]2S( 0.97)2p( 3.21)3p( 0.01) C 40 [core]2S( 0.97)2p( 3.21)3p( 0.01) C 41 [core]2S( 0.98)2p( 3.22)3p( 0.01) H 42 1S( 0.78) C 43 [core]2S( 0.97)2p( 3.23)3p( 0.01) H 44 1S( 0.79) C 45 [core]2S( 0.98)2p( 3.21)3p( 0.01) H 46 1S( 0.78) H 47 1S( 0.78) H 48 1S( 0.78) H 49 1S( 1.22) H 50 1S( 0.79) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 183.35467 10.64533 33 53 0 11 11 11 0.45 2(2) 1.90 183.35467 10.64533 33 53 0 11 11 11 0.45 3(1) 1.80 183.35467 10.64533 33 53 0 11 9 11 0.45 4(2) 1.80 183.35467 10.64533 33 53 0 11 9 11 0.45 5(1) 1.70 183.35467 10.64533 33 53 0 11 9 11 0.45 6(2) 1.70 183.35467 10.64533 33 53 0 11 9 11 0.45 7(1) 1.60 189.01151 4.98849 33 60 0 4 0 11 0.65 8(2) 1.60 189.01151 4.98849 33 60 0 4 0 11 0.65 9(1) 1.50 189.01151 4.98849 33 60 0 4 0 11 0.65 10(2) 1.50 189.01151 4.98849 33 60 0 4 0 11 0.65 11(1) 1.60 189.01151 4.98849 33 60 0 4 0 11 0.65 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on P 1 1 low occupancy (<1.9990e) core orbital found on Si 9 -------------------------------------------------------- Core 65.97797 ( 99.967% of 66) Valence Lewis 123.03354 ( 96.120% of 128) ================== ============================ Total Lewis 189.01151 ( 97.429% of 194) ----------------------------------------------------- Valence non-Lewis 4.57966 ( 2.361% of 194) Rydberg non-Lewis 0.40883 ( 0.211% of 194) ================== ============================ Total non-Lewis 4.98849 ( 2.571% of 194) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.96413) BD ( 1) P 1 - C 2 ( 38.13%) 0.6175* P 1 s( 29.13%)p 2.40( 70.03%)d 0.03( 0.84%) f 0.00( 0.01%) 0.0000 0.0003 0.5397 0.0042 -0.0008 0.0001 0.6001 0.0018 0.0026 0.0011 -0.0001 -0.5702 -0.0103 -0.0023 0.0001 0.0001 0.1221 0.0010 0.0000 -0.0003 -0.0667 0.0071 0.0181 -0.0015 -0.0405 -0.0034 0.0247 -0.0015 -0.0361 0.0020 -0.0036 -0.0045 0.0017 -0.0032 -0.0021 -0.0013 -0.0052 ( 61.87%) 0.7866* C 2 s( 28.63%)p 2.49( 71.24%)d 0.00( 0.12%) f 0.00( 0.01%) -0.0002 0.5346 0.0117 -0.0178 0.0001 -0.6382 -0.0249 0.0048 0.5113 0.0271 -0.0064 -0.2054 -0.0070 0.0022 -0.0250 0.0020 0.0115 0.0001 -0.0126 0.0012 0.0072 -0.0008 -0.0150 -0.0031 0.0005 -0.0001 0.0000 -0.0002 0.0035 0.0041 0.0091 2. (1.96242) BD ( 1) P 1 - H 10 ( 49.91%) 0.7065* P 1 s( 28.53%)p 2.46( 70.16%)d 0.05( 1.29%) f 0.00( 0.03%) 0.0000 -0.0004 0.5338 -0.0187 -0.0003 0.0000 -0.7622 -0.0018 -0.0037 0.0002 0.0001 -0.2403 0.0017 0.0057 0.0013 0.0000 0.2506 -0.0095 0.0023 0.0004 0.0125 -0.0001 -0.0775 0.0047 -0.0449 -0.0015 0.0661 0.0008 -0.0168 0.0002 -0.0086 0.0004 -0.0005 0.0079 0.0074 -0.0085 -0.0039 ( 50.09%) 0.7077* H 10 s( 99.91%)p 0.00( 0.09%) 0.9995 -0.0097 0.0003 0.0265 0.0056 -0.0136 3. (1.96642) BD ( 1) P 1 - C 11 ( 39.83%) 0.6311* P 1 s( 30.53%)p 2.25( 68.57%)d 0.03( 0.89%) f 0.00( 0.01%) 0.0000 0.0000 0.5525 0.0018 0.0022 0.0000 0.0300 -0.0098 -0.0094 0.0005 0.0001 0.4036 -0.0070 -0.0004 0.0003 0.0001 -0.7221 -0.0153 -0.0034 -0.0009 0.0005 -0.0012 -0.0322 0.0011 -0.0868 0.0016 -0.0064 0.0034 0.0156 -0.0054 0.0009 0.0043 0.0093 0.0023 0.0006 -0.0003 -0.0018 ( 60.17%) 0.7757* C 11 s( 23.88%)p 3.18( 75.91%)d 0.01( 0.21%) f 0.00( 0.00%) 0.0002 0.4881 -0.0191 -0.0118 0.0002 -0.1512 -0.0056 -0.0004 -0.5222 -0.0026 0.0135 0.6802 -0.0240 -0.0078 0.0072 -0.0003 -0.0086 0.0004 -0.0371 0.0013 -0.0143 0.0010 0.0197 -0.0016 -0.0009 -0.0005 -0.0027 -0.0040 0.0016 -0.0019 0.0001 4. (1.94441) BD ( 1) P 1 - C 12 ( 34.22%) 0.5850* P 1 s( 11.18%)p 7.79( 87.13%)d 0.15( 1.69%) f 0.00( 0.00%) 0.0000 0.0003 0.3343 0.0090 -0.0006 -0.0001 0.2145 -0.0248 0.0013 -0.0008 0.0001 0.6621 -0.0048 -0.0018 -0.0010 0.0000 0.6215 0.0058 0.0025 0.0005 0.0326 -0.0051 0.0450 -0.0053 0.1035 0.0031 -0.0497 -0.0018 0.0225 0.0035 -0.0005 -0.0001 -0.0010 0.0001 -0.0010 -0.0021 0.0009 ( 65.78%) 0.8110* C 12 s( 24.86%)p 3.02( 75.00%)d 0.01( 0.13%) f 0.00( 0.00%) 0.0001 0.4981 0.0210 -0.0084 0.0000 -0.1968 -0.0042 -0.0009 -0.6816 0.0113 0.0060 -0.4961 0.0209 0.0084 0.0100 -0.0028 0.0054 0.0009 0.0295 -0.0020 -0.0163 0.0014 0.0065 -0.0003 -0.0002 0.0022 -0.0025 0.0005 -0.0015 -0.0008 0.0010 5. (1.97864) BD ( 1) C 2 - C 3 ( 50.45%) 0.7103* C 2 s( 35.71%)p 1.80( 64.10%)d 0.00( 0.18%) f 0.00( 0.02%) -0.0001 0.5973 -0.0139 0.0110 0.0001 0.1549 0.0044 -0.0011 -0.1192 -0.0018 0.0002 0.7761 -0.0218 -0.0021 -0.0097 0.0028 0.0205 0.0049 -0.0185 -0.0038 0.0028 -0.0010 0.0271 0.0109 0.0106 0.0023 -0.0025 0.0010 -0.0073 -0.0006 -0.0016 ( 49.55%) 0.7039* C 3 s( 36.18%)p 1.76( 63.76%)d 0.00( 0.05%) f 0.00( 0.01%) 0.0000 0.6015 0.0032 -0.0024 -0.0004 -0.1856 -0.0158 0.0012 0.1823 0.0115 0.0001 -0.7545 -0.0122 0.0060 -0.0041 -0.0012 0.0042 0.0054 -0.0039 -0.0044 0.0026 -0.0008 0.0161 0.0129 -0.0042 -0.0035 0.0035 -0.0006 0.0047 0.0006 0.0006 6. (1.67911) BD ( 2) C 2 - C 3 ( 52.93%) 0.7275* C 2 s( 0.03%)p99.99( 99.93%)d 0.80( 0.02%) f 0.88( 0.02%) 0.0001 -0.0034 0.0101 0.0119 0.0004 0.6235 -0.0040 0.0094 0.7812 -0.0046 0.0078 -0.0020 -0.0057 -0.0019 -0.0039 0.0027 -0.0021 0.0079 0.0032 0.0068 0.0029 0.0069 0.0017 0.0002 0.0002 0.0065 0.0064 -0.0015 -0.0002 0.0098 -0.0063 ( 47.07%) 0.6861* C 3 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.03%) f 0.00( 0.02%) 0.0000 0.0009 -0.0001 0.0002 0.0003 0.6297 -0.0030 0.0123 0.7756 -0.0023 0.0132 0.0333 -0.0024 0.0033 0.0004 0.0010 -0.0031 -0.0088 -0.0094 -0.0083 0.0047 0.0014 -0.0028 0.0003 0.0009 0.0052 0.0063 0.0024 -0.0009 0.0095 -0.0059 7. (1.97816) BD ( 1) C 2 - C 4 ( 50.70%) 0.7120* C 2 s( 35.56%)p 1.81( 64.25%)d 0.00( 0.17%) f 0.00( 0.02%) -0.0001 0.5961 -0.0133 0.0085 -0.0001 0.4214 -0.0072 0.0005 -0.3354 0.0027 0.0025 -0.5932 0.0212 0.0012 -0.0249 -0.0020 -0.0229 -0.0101 0.0197 0.0075 0.0051 0.0008 0.0011 0.0021 -0.0043 0.0050 -0.0031 -0.0018 0.0090 -0.0029 -0.0059 ( 49.30%) 0.7021* C 4 s( 35.84%)p 1.79( 64.10%)d 0.00( 0.05%) f 0.00( 0.01%) 0.0000 0.5986 0.0034 -0.0027 -0.0003 -0.4514 -0.0174 0.0038 0.3627 0.0143 0.0006 0.5525 0.0014 -0.0036 -0.0098 -0.0056 -0.0101 -0.0097 0.0077 0.0083 0.0013 0.0016 0.0079 0.0040 -0.0006 -0.0014 0.0012 0.0012 -0.0065 0.0026 0.0038 8. (1.97998) BD ( 1) C 3 - C 5 ( 50.23%) 0.7087* C 3 s( 35.71%)p 1.80( 64.15%)d 0.00( 0.13%) f 0.00( 0.01%) -0.0001 0.5974 0.0123 0.0028 0.0004 0.5948 0.0071 -0.0024 -0.4926 -0.0054 0.0037 0.2100 0.0272 0.0037 -0.0277 -0.0087 -0.0016 0.0059 0.0002 -0.0042 0.0052 0.0018 -0.0184 -0.0058 -0.0009 0.0005 -0.0002 0.0015 -0.0066 -0.0043 -0.0078 ( 49.77%) 0.7055* C 5 s( 35.87%)p 1.78( 64.00%)d 0.00( 0.12%) f 0.00( 0.01%) 0.0000 0.5989 0.0045 0.0008 -0.0006 -0.6054 -0.0228 0.0063 0.4938 0.0175 -0.0023 -0.1683 0.0195 0.0037 -0.0236 -0.0082 0.0160 0.0009 -0.0137 -0.0001 0.0046 0.0016 -0.0039 -0.0067 0.0003 0.0017 -0.0015 -0.0005 0.0027 0.0050 0.0086 9. (1.97797) BD ( 1) C 3 - H 29 ( 60.91%) 0.7805* C 3 s( 28.05%)p 2.56( 71.88%)d 0.00( 0.06%) f 0.00( 0.01%) -0.0003 0.5295 -0.0129 -0.0008 0.0001 -0.4621 0.0121 0.0061 0.3480 -0.0106 -0.0043 0.6194 -0.0080 -0.0084 -0.0111 -0.0012 -0.0156 -0.0082 0.0104 0.0061 0.0047 0.0005 0.0057 0.0023 0.0013 -0.0045 0.0033 0.0019 -0.0065 0.0019 0.0049 ( 39.09%) 0.6252* H 29 s( 99.97%)p 0.00( 0.03%) 0.9999 -0.0006 0.0016 0.0090 -0.0063 -0.0125 10. (1.98002) BD ( 1) C 4 - C 6 ( 50.10%) 0.7078* C 4 s( 35.76%)p 1.79( 64.09%)d 0.00( 0.14%) f 0.00( 0.01%) -0.0001 0.5978 0.0127 0.0028 0.0004 0.6189 0.0148 0.0019 -0.4768 -0.0128 0.0020 0.1721 -0.0210 -0.0041 -0.0212 -0.0096 0.0217 0.0029 -0.0150 -0.0034 0.0061 0.0018 -0.0068 -0.0077 -0.0008 -0.0021 0.0016 -0.0003 -0.0009 -0.0047 -0.0106 ( 49.90%) 0.7064* C 6 s( 36.00%)p 1.77( 63.88%)d 0.00( 0.11%) f 0.00( 0.01%) 0.0000 0.6000 0.0038 0.0008 -0.0007 -0.5980 -0.0127 0.0073 0.4844 0.0099 -0.0015 -0.2130 -0.0301 0.0007 -0.0274 -0.0073 0.0007 0.0056 -0.0001 -0.0049 0.0065 0.0017 -0.0128 -0.0040 0.0023 0.0003 0.0003 -0.0004 0.0047 0.0038 0.0083 11. (1.64759) BD ( 2) C 4 - C 6 ( 49.10%) 0.7007* C 4 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.03%) f 0.00( 0.02%) 0.0001 -0.0039 0.0004 0.0016 0.0010 0.6141 -0.0081 0.0108 0.7885 -0.0119 0.0135 -0.0116 0.0028 -0.0002 0.0024 0.0026 0.0109 0.0034 0.0079 0.0051 0.0043 0.0089 -0.0032 0.0004 0.0000 0.0050 0.0059 -0.0020 -0.0001 0.0103 -0.0056 ( 50.90%) 0.7135* C 6 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.03%) f 0.00( 0.02%) 0.0000 -0.0019 -0.0007 0.0022 0.0006 0.6269 -0.0092 0.0094 0.7785 -0.0112 0.0122 0.0052 -0.0003 0.0017 -0.0016 -0.0022 0.0037 0.0013 0.0065 0.0011 -0.0132 -0.0082 -0.0018 0.0016 0.0000 0.0054 0.0068 0.0019 -0.0005 0.0105 -0.0047 12. (1.97749) BD ( 1) C 4 - H 30 ( 61.38%) 0.7835* C 4 s( 28.34%)p 2.53( 71.58%)d 0.00( 0.06%) f 0.00( 0.01%) 0.0003 -0.5322 0.0133 0.0005 0.0000 0.1842 -0.0058 -0.0025 -0.1340 0.0090 0.0002 0.8146 -0.0154 -0.0092 0.0053 -0.0029 -0.0080 -0.0047 0.0069 0.0025 0.0000 0.0000 -0.0190 -0.0092 0.0082 0.0037 -0.0026 0.0011 -0.0045 -0.0010 -0.0019 ( 38.62%) 0.6215* H 30 s( 99.97%)p 0.00( 0.03%) -0.9999 0.0006 -0.0016 -0.0050 0.0019 -0.0157 13. (1.98304) BD ( 1) C 5 - C 7 ( 50.11%) 0.7079* C 5 s( 35.66%)p 1.80( 64.19%)d 0.00( 0.13%) f 0.00( 0.01%) 0.0000 0.5971 0.0069 0.0007 -0.0002 0.4607 0.0268 -0.0005 -0.3460 -0.0221 0.0048 -0.5556 0.0017 0.0028 -0.0083 -0.0043 -0.0224 -0.0057 0.0160 0.0051 0.0020 0.0018 0.0208 -0.0015 0.0000 0.0030 -0.0022 -0.0022 0.0082 -0.0025 -0.0066 ( 49.89%) 0.7063* C 7 s( 35.66%)p 1.80( 64.22%)d 0.00( 0.11%) f 0.00( 0.01%) 0.0000 0.5971 0.0057 0.0007 -0.0003 -0.4242 0.0015 0.0051 0.3271 -0.0029 0.0004 0.5949 0.0356 -0.0040 -0.0203 -0.0028 -0.0177 -0.0089 0.0128 0.0072 0.0046 0.0014 0.0009 0.0047 0.0032 -0.0053 0.0045 0.0016 -0.0056 0.0019 0.0044 14. (1.65690) BD ( 2) C 5 - C 7 ( 50.72%) 0.7122* C 5 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.03%) f 0.00( 0.02%) 0.0000 -0.0014 0.0005 0.0010 0.0006 0.6253 -0.0126 0.0100 0.7791 -0.0133 0.0116 0.0320 0.0010 -0.0017 0.0021 0.0005 -0.0102 -0.0048 -0.0087 -0.0083 0.0001 0.0028 0.0001 -0.0009 0.0000 0.0049 0.0060 -0.0007 -0.0004 0.0107 -0.0058 ( 49.28%) 0.7020* C 7 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.03%) f 0.00( 0.02%) 0.0000 -0.0019 -0.0011 0.0020 0.0005 0.6295 -0.0107 0.0068 0.7760 -0.0125 0.0122 0.0241 -0.0004 0.0003 -0.0008 -0.0032 -0.0006 0.0027 0.0005 0.0032 -0.0136 -0.0099 -0.0020 0.0005 0.0006 0.0058 0.0072 0.0001 -0.0005 0.0096 -0.0042 15. (1.97696) BD ( 1) C 5 - H 36 ( 60.91%) 0.7805* C 5 s( 28.41%)p 2.52( 71.50%)d 0.00( 0.07%) f 0.00( 0.02%) -0.0004 0.5329 -0.0088 -0.0015 0.0008 0.1656 -0.0045 -0.0024 -0.1653 0.0038 0.0002 0.8123 -0.0198 -0.0053 0.0116 -0.0007 0.0069 0.0037 -0.0068 -0.0036 -0.0029 0.0001 0.0187 0.0070 0.0083 0.0009 -0.0022 0.0018 -0.0096 -0.0022 -0.0030 ( 39.09%) 0.6252* H 36 s( 99.95%)p 0.00( 0.05%) 0.9998 -0.0008 0.0010 -0.0039 0.0042 -0.0210 16. (1.98292) BD ( 1) C 6 - C 7 ( 50.01%) 0.7072* C 6 s( 35.49%)p 1.81( 64.36%)d 0.00( 0.14%) f 0.00( 0.01%) 0.0000 0.5957 0.0073 0.0007 -0.0002 0.1945 0.0239 -0.0005 -0.1602 -0.0202 0.0032 0.7608 0.0139 -0.0041 0.0007 -0.0006 0.0022 0.0058 -0.0028 -0.0050 -0.0006 0.0002 0.0365 0.0054 0.0069 0.0046 -0.0044 0.0017 -0.0068 -0.0008 -0.0022 ( 49.99%) 0.7071* C 7 s( 35.67%)p 1.80( 64.21%)d 0.00( 0.10%) f 0.00( 0.01%) 0.0000 0.5972 0.0047 0.0008 -0.0004 -0.1414 0.0148 0.0031 0.1403 -0.0122 0.0021 -0.7753 -0.0299 0.0051 -0.0094 0.0009 0.0151 0.0031 -0.0133 -0.0030 0.0012 0.0002 0.0196 0.0120 -0.0097 -0.0012 0.0023 -0.0010 0.0034 0.0011 0.0019 17. (1.97659) BD ( 1) C 6 - H 37 ( 61.01%) 0.7811* C 6 s( 28.46%)p 2.51( 71.46%)d 0.00( 0.06%) f 0.00( 0.02%) -0.0004 0.5334 -0.0086 -0.0015 0.0009 0.4577 -0.0131 -0.0034 -0.3632 0.0083 0.0010 -0.6106 0.0147 0.0032 0.0033 -0.0038 -0.0179 -0.0064 0.0140 0.0054 -0.0006 0.0009 0.0042 0.0009 -0.0050 0.0026 -0.0018 -0.0022 0.0081 -0.0038 -0.0083 ( 38.99%) 0.6244* H 37 s( 99.95%)p 0.00( 0.05%) 0.9998 -0.0007 0.0011 -0.0112 0.0096 0.0161 18. (1.97765) BD ( 1) C 7 - H 28 ( 60.90%) 0.7804* C 7 s( 28.61%)p 2.49( 71.31%)d 0.00( 0.06%) f 0.00( 0.02%) -0.0004 0.5348 -0.0080 -0.0015 0.0008 0.6341 -0.0162 -0.0042 -0.5194 0.0121 0.0016 0.2018 -0.0055 -0.0009 -0.0097 -0.0077 0.0084 0.0036 -0.0064 -0.0029 0.0016 0.0016 -0.0182 -0.0054 0.0013 0.0015 -0.0016 0.0004 -0.0032 -0.0059 -0.0116 ( 39.10%) 0.6253* H 28 s( 99.95%)p 0.00( 0.05%) 0.9998 -0.0006 0.0011 -0.0161 0.0135 -0.0052 19. (1.95476) BD ( 1)Si 9 - C 13 ( 26.31%) 0.5129*Si 9 s( 28.79%)p 2.46( 70.72%)d 0.01( 0.42%) f 0.00( 0.07%) 0.0000 0.0002 0.5364 0.0120 -0.0022 0.0003 0.5248 -0.0054 0.0040 0.0040 -0.0004 -0.5869 -0.0027 0.0042 -0.0046 0.0000 0.2952 -0.0053 0.0012 0.0000 -0.0427 0.0017 0.0161 -0.0090 -0.0298 -0.0022 -0.0188 -0.0021 -0.0279 0.0034 0.0010 -0.0023 -0.0116 0.0128 0.0148 0.0096 0.0081 ( 73.69%) 0.8584* C 13 s( 31.14%)p 2.21( 68.66%)d 0.01( 0.19%) f 0.00( 0.02%) -0.0002 0.5572 0.0290 -0.0086 -0.0001 -0.4898 -0.0309 0.0042 0.6138 0.0331 -0.0060 -0.2601 -0.0114 0.0017 -0.0328 0.0043 0.0122 0.0006 -0.0183 -0.0015 -0.0110 0.0013 -0.0133 -0.0029 0.0013 0.0000 -0.0004 0.0008 0.0050 0.0104 0.0039 20. (1.95672) BD ( 1)Si 9 - C 38 ( 26.42%) 0.5140*Si 9 s( 29.19%)p 2.41( 70.32%)d 0.01( 0.42%) f 0.00( 0.06%) 0.0000 0.0003 0.5402 -0.0042 0.0060 -0.0004 -0.6877 -0.0017 -0.0045 -0.0046 0.0001 0.1104 -0.0043 0.0001 0.0009 0.0001 0.4667 -0.0105 0.0094 0.0006 0.0003 -0.0009 -0.0492 -0.0001 0.0008 -0.0084 0.0412 0.0041 -0.0055 0.0019 0.0004 -0.0026 -0.0043 -0.0233 -0.0067 -0.0007 -0.0055 ( 73.58%) 0.8578* C 38 s( 31.21%)p 2.20( 68.58%)d 0.01( 0.19%) f 0.00( 0.01%) -0.0002 0.5579 0.0296 -0.0050 0.0000 0.6989 0.0400 -0.0092 -0.0656 -0.0016 0.0000 -0.4369 -0.0200 0.0044 -0.0040 0.0012 -0.0344 0.0043 0.0017 0.0022 0.0259 0.0005 -0.0019 0.0017 0.0067 0.0027 0.0017 -0.0083 0.0005 0.0034 -0.0018 21. (1.96822) BD ( 1)Si 9 - H 49 ( 38.68%) 0.6219*Si 9 s( 27.18%)p 2.65( 72.05%)d 0.03( 0.70%) f 0.00( 0.08%) 0.0000 -0.0009 0.5211 -0.0145 -0.0003 -0.0001 -0.1693 0.0009 -0.0019 0.0012 -0.0001 -0.0958 0.0072 -0.0001 0.0031 0.0000 -0.8261 -0.0039 0.0100 0.0037 0.0036 -0.0058 0.0308 0.0031 0.0290 0.0104 0.0023 -0.0016 0.0706 0.0065 -0.0054 -0.0012 0.0064 0.0070 -0.0022 -0.0252 -0.0032 ( 61.32%) 0.7831* H 49 s( 99.81%)p 0.00( 0.19%) 0.9990 -0.0041 0.0002 0.0091 0.0085 0.0417 22. (1.99007) BD ( 1) C 11 - C 26 ( 50.47%) 0.7104* C 11 s( 29.20%)p 2.42( 70.64%)d 0.01( 0.15%) f 0.00( 0.01%) 0.0000 0.5399 0.0221 -0.0034 -0.0002 0.3038 0.0060 -0.0039 0.7419 0.0245 -0.0030 0.2510 -0.0059 -0.0082 0.0208 0.0042 0.0128 0.0003 0.0231 0.0026 -0.0172 -0.0048 -0.0037 -0.0044 -0.0010 0.0002 -0.0018 -0.0056 0.0060 -0.0058 -0.0018 ( 49.53%) 0.7038* C 26 s( 27.54%)p 2.63( 72.39%)d 0.00( 0.06%) f 0.00( 0.00%) 0.0001 0.5246 0.0149 -0.0013 0.0000 -0.3189 -0.0050 0.0036 -0.7320 -0.0046 0.0061 -0.2930 -0.0210 -0.0041 0.0141 0.0037 0.0033 0.0008 0.0054 0.0049 -0.0161 -0.0024 -0.0075 -0.0040 0.0013 0.0029 0.0009 -0.0009 -0.0021 0.0032 0.0032 23. (1.97656) BD ( 1) C 11 - H 34 ( 62.08%) 0.7879* C 11 s( 23.18%)p 3.31( 76.67%)d 0.01( 0.15%) f 0.00( 0.01%) -0.0001 0.4814 -0.0003 0.0062 0.0001 0.5693 -0.0035 0.0064 -0.4040 -0.0006 0.0020 -0.5283 -0.0075 -0.0090 -0.0284 -0.0036 -0.0171 -0.0068 0.0128 0.0042 0.0059 0.0012 -0.0089 0.0041 0.0037 0.0015 -0.0029 -0.0020 0.0058 -0.0027 -0.0020 ( 37.92%) 0.6158* H 34 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0015 0.0000 -0.0091 0.0102 0.0113 24. (1.97949) BD ( 1) C 11 - H 35 ( 62.38%) 0.7898* C 11 s( 23.75%)p 3.20( 76.10%)d 0.01( 0.14%) f 0.00( 0.01%) 0.0001 -0.4872 -0.0057 -0.0082 0.0001 0.7476 -0.0043 0.0066 -0.1002 0.0023 -0.0060 0.4380 0.0041 0.0057 0.0056 0.0015 -0.0171 -0.0074 0.0047 0.0006 -0.0298 -0.0047 0.0091 -0.0017 -0.0049 0.0008 0.0012 0.0055 -0.0017 0.0036 0.0010 ( 37.62%) 0.6133* H 35 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0010 0.0000 -0.0141 -0.0003 -0.0106 25. (1.97840) BD ( 1) C 12 - H 24 ( 60.28%) 0.7764* C 12 s( 22.24%)p 3.49( 77.58%)d 0.01( 0.18%) f 0.00( 0.01%) 0.0001 -0.4715 0.0028 -0.0104 -0.0001 0.7342 0.0035 0.0062 -0.4728 0.0008 -0.0077 -0.1140 -0.0113 -0.0018 0.0328 0.0054 -0.0064 0.0051 0.0021 -0.0040 -0.0142 -0.0019 0.0190 0.0019 -0.0007 -0.0038 0.0028 -0.0028 0.0021 0.0003 -0.0053 ( 39.72%) 0.6302* H 24 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0022 -0.0005 -0.0146 0.0097 0.0043 26. (1.98188) BD ( 1) C 12 - H 25 ( 61.05%) 0.7813* C 12 s( 25.27%)p 2.95( 74.61%)d 0.00( 0.12%) f 0.00( 0.01%) -0.0001 0.5024 -0.0166 0.0041 -0.0002 0.2668 0.0020 0.0010 -0.2742 0.0003 0.0054 0.7743 0.0043 0.0072 -0.0125 -0.0009 0.0196 0.0045 -0.0148 -0.0016 0.0010 -0.0008 0.0182 0.0085 0.0034 0.0042 -0.0066 0.0015 -0.0025 0.0003 0.0019 ( 38.95%) 0.6241* H 25 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0015 0.0001 -0.0040 0.0047 -0.0175 27. (1.98870) BD ( 1) C 12 - C 27 ( 49.78%) 0.7056* C 12 s( 27.64%)p 2.61( 72.21%)d 0.01( 0.14%) f 0.00( 0.01%) 0.0001 0.5252 -0.0214 -0.0065 0.0001 0.5900 0.0201 -0.0015 0.4839 0.0172 0.0011 -0.3728 0.0021 0.0133 0.0214 0.0066 -0.0234 -0.0036 -0.0170 -0.0041 0.0047 0.0000 0.0034 -0.0047 0.0042 0.0047 0.0002 0.0002 -0.0071 -0.0006 0.0041 ( 50.22%) 0.7086* C 27 s( 27.75%)p 2.60( 72.19%)d 0.00( 0.06%) f 0.00( 0.00%) 0.0001 0.5267 0.0080 -0.0051 -0.0002 -0.5471 0.0000 0.0016 -0.4607 0.0055 0.0050 0.4580 0.0220 0.0085 0.0191 0.0018 -0.0071 -0.0066 -0.0051 -0.0052 0.0017 0.0010 -0.0064 -0.0011 -0.0025 0.0002 0.0019 -0.0024 0.0018 0.0003 -0.0042 28. (1.97895) BD ( 1) C 13 - C 14 ( 50.14%) 0.7081* C 13 s( 34.49%)p 1.89( 65.33%)d 0.00( 0.16%) f 0.00( 0.02%) -0.0001 0.5866 -0.0277 0.0086 0.0002 0.3413 -0.0056 0.0001 -0.4902 0.0129 0.0024 -0.5438 0.0238 0.0026 -0.0254 -0.0070 -0.0155 -0.0103 0.0177 0.0144 -0.0074 -0.0028 -0.0006 -0.0014 -0.0024 0.0035 -0.0060 0.0031 0.0070 -0.0057 -0.0022 ( 49.86%) 0.7061* C 14 s( 36.57%)p 1.73( 63.37%)d 0.00( 0.06%) f 0.00( 0.01%) 0.0000 0.6047 0.0048 -0.0031 -0.0007 -0.3564 -0.0194 0.0036 0.5066 0.0214 -0.0053 0.4991 0.0002 -0.0026 -0.0101 -0.0074 -0.0057 -0.0072 0.0102 0.0104 -0.0037 -0.0024 0.0095 0.0001 -0.0009 -0.0004 0.0016 -0.0016 -0.0072 0.0035 0.0012 29. (1.66454) BD ( 2) C 13 - C 14 ( 51.84%) 0.7200* C 13 s( 0.03%)p99.99( 99.93%)d 0.91( 0.02%) f 0.92( 0.02%) -0.0001 -0.0119 -0.0013 -0.0106 -0.0003 0.7883 -0.0089 0.0126 0.6106 -0.0076 0.0087 -0.0686 0.0016 -0.0020 -0.0011 -0.0034 -0.0022 -0.0024 -0.0003 -0.0003 0.0007 0.0143 -0.0017 0.0002 -0.0021 0.0073 0.0063 0.0018 0.0025 0.0042 -0.0105 ( 48.16%) 0.6940* C 14 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.02%) f 0.00( 0.02%) 0.0000 -0.0017 -0.0028 0.0010 -0.0004 0.7770 -0.0063 0.0105 0.6243 -0.0074 0.0102 -0.0765 0.0021 -0.0005 0.0007 0.0019 0.0086 0.0075 0.0043 0.0066 0.0003 -0.0046 -0.0021 -0.0002 -0.0018 0.0054 0.0040 0.0001 0.0022 0.0057 -0.0105 30. (1.97758) BD ( 1) C 13 - C 15 ( 50.34%) 0.7095* C 13 s( 34.27%)p 1.91( 65.57%)d 0.00( 0.15%) f 0.00( 0.02%) -0.0001 0.5848 -0.0256 0.0004 0.0000 0.1413 0.0015 -0.0012 -0.0819 -0.0060 -0.0002 0.7924 -0.0314 -0.0023 -0.0122 0.0022 0.0169 0.0074 -0.0101 -0.0068 -0.0016 0.0015 0.0238 0.0171 0.0106 0.0027 0.0010 -0.0009 -0.0055 -0.0019 -0.0016 ( 49.66%) 0.7047* C 15 s( 36.32%)p 1.75( 63.62%)d 0.00( 0.05%) f 0.00( 0.01%) 0.0000 0.6027 0.0055 0.0018 0.0005 -0.1728 -0.0127 -0.0006 0.1145 0.0134 -0.0001 -0.7698 -0.0138 0.0004 -0.0043 0.0004 0.0044 0.0047 -0.0011 -0.0028 -0.0009 0.0004 0.0171 0.0134 -0.0048 -0.0046 0.0028 0.0001 0.0052 -0.0001 0.0007 31. (1.98312) BD ( 1) C 14 - C 16 ( 49.86%) 0.7061* C 14 s( 35.53%)p 1.81( 64.32%)d 0.00( 0.13%) f 0.00( 0.01%) 0.0000 -0.5960 -0.0092 -0.0020 -0.0001 -0.4953 -0.0162 0.0041 0.5869 0.0210 -0.0037 -0.2290 0.0175 0.0033 0.0211 0.0082 -0.0173 -0.0023 0.0196 0.0032 0.0022 0.0014 0.0045 0.0067 0.0018 0.0014 -0.0016 -0.0001 0.0035 0.0089 0.0050 ( 50.14%) 0.7081* C 16 s( 36.00%)p 1.77( 63.88%)d 0.00( 0.11%) f 0.00( 0.01%) 0.0000 -0.6000 -0.0049 -0.0014 0.0003 0.4941 0.0106 -0.0042 -0.5644 -0.0089 0.0066 0.2735 0.0326 -0.0019 0.0278 0.0081 -0.0040 -0.0051 0.0041 0.0057 0.0051 0.0011 0.0114 0.0040 -0.0028 0.0007 -0.0005 0.0000 -0.0053 -0.0069 -0.0043 32. (1.97732) BD ( 1) C 14 - H 19 ( 60.70%) 0.7791* C 14 s( 27.84%)p 2.59( 72.09%)d 0.00( 0.06%) f 0.00( 0.02%) 0.0004 -0.5275 0.0116 -0.0008 -0.0006 0.1491 -0.0041 -0.0028 -0.0849 0.0033 0.0015 0.8312 -0.0211 -0.0023 -0.0046 -0.0035 -0.0079 -0.0027 0.0070 0.0011 -0.0017 -0.0010 -0.0166 -0.0110 0.0083 0.0035 0.0003 -0.0014 -0.0087 -0.0015 -0.0015 ( 39.30%) 0.6269* H 19 s( 99.95%)p 0.00( 0.05%) -0.9998 0.0014 -0.0013 -0.0042 0.0025 -0.0207 33. (1.98279) BD ( 1) C 15 - C 17 ( 49.79%) 0.7056* C 15 s( 35.77%)p 1.79( 64.10%)d 0.00( 0.11%) f 0.00( 0.01%) 0.0000 -0.5980 -0.0067 -0.0113 0.0000 -0.4905 -0.0060 0.0000 0.5703 0.0039 -0.0037 -0.2724 -0.0304 0.0015 0.0279 0.0080 -0.0046 -0.0051 0.0043 0.0065 0.0050 0.0006 0.0118 0.0059 0.0027 -0.0013 0.0007 -0.0001 0.0059 0.0062 0.0045 ( 50.21%) 0.7086* C 17 s( 36.32%)p 1.75( 63.57%)d 0.00( 0.11%) f 0.00( 0.01%) 0.0000 -0.6026 -0.0056 0.0030 0.0005 0.5021 0.0181 -0.0039 -0.5754 -0.0244 0.0071 0.2262 -0.0174 -0.0042 0.0230 0.0072 -0.0146 -0.0022 0.0147 0.0036 0.0026 0.0014 0.0023 0.0062 -0.0004 -0.0014 0.0024 0.0000 -0.0036 -0.0071 -0.0048 34. (1.65913) BD ( 2) C 15 - C 17 ( 49.37%) 0.7026* C 15 s( 0.02%)p99.99( 99.94%)d 1.53( 0.03%) f 1.00( 0.02%) 0.0000 0.0007 0.0061 -0.0119 -0.0008 0.7735 -0.0120 0.0126 0.6278 -0.0117 0.0093 -0.0798 0.0018 -0.0009 -0.0004 -0.0033 -0.0055 -0.0007 -0.0025 0.0004 0.0106 0.0101 0.0036 -0.0014 -0.0017 0.0066 0.0057 0.0018 0.0013 0.0049 -0.0086 ( 50.63%) 0.7115* C 17 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.03%) f 0.00( 0.02%) 0.0000 0.0011 -0.0015 0.0002 -0.0007 0.7670 -0.0097 0.0108 0.6353 -0.0103 0.0106 -0.0840 0.0018 -0.0021 -0.0016 0.0009 -0.0091 -0.0035 -0.0080 -0.0044 -0.0072 -0.0062 0.0023 0.0008 -0.0012 0.0056 0.0043 -0.0001 0.0025 0.0060 -0.0105 35. (1.97838) BD ( 1) C 15 - H 20 ( 60.73%) 0.7793* C 15 s( 27.85%)p 2.59( 72.07%)d 0.00( 0.07%) f 0.00( 0.01%) -0.0004 0.5275 -0.0094 -0.0122 -0.0004 -0.3601 0.0095 0.0037 0.5153 -0.0128 -0.0047 0.5701 -0.0065 -0.0082 -0.0141 -0.0014 -0.0097 -0.0070 0.0151 0.0091 -0.0042 -0.0013 0.0076 0.0010 -0.0005 -0.0023 0.0039 -0.0023 -0.0059 0.0060 0.0024 ( 39.27%) 0.6266* H 20 s( 99.97%)p 0.00( 0.03%) 0.9999 -0.0004 0.0015 0.0069 -0.0097 -0.0117 36. (1.98323) BD ( 1) C 16 - C 18 ( 49.98%) 0.7070* C 16 s( 35.57%)p 1.81( 64.28%)d 0.00( 0.13%) f 0.00( 0.01%) 0.0000 0.5964 0.0071 0.0011 0.0000 0.1709 0.0205 -0.0025 -0.1062 -0.0225 0.0008 0.7753 0.0176 -0.0047 -0.0004 0.0000 0.0031 0.0055 0.0042 -0.0045 0.0002 0.0003 0.0341 0.0089 0.0074 0.0052 -0.0027 -0.0005 -0.0061 -0.0008 -0.0010 ( 50.02%) 0.7072* C 18 s( 35.74%)p 1.79( 64.13%)d 0.00( 0.11%) f 0.00( 0.01%) 0.0000 0.5978 0.0062 0.0015 -0.0003 -0.1371 0.0117 0.0000 0.0623 -0.0176 -0.0010 -0.7857 -0.0286 0.0056 -0.0075 0.0014 0.0151 0.0022 -0.0116 -0.0004 0.0003 0.0003 0.0236 0.0112 -0.0097 -0.0025 -0.0012 0.0005 0.0033 0.0013 0.0011 37. (1.66681) BD ( 2) C 16 - C 18 ( 50.41%) 0.7100* C 16 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.03%) f 0.00( 0.02%) 0.0000 0.0015 -0.0007 -0.0004 -0.0003 0.7699 -0.0149 0.0139 0.6317 -0.0121 0.0107 -0.0843 0.0018 -0.0025 0.0018 0.0013 0.0082 0.0083 0.0062 0.0061 -0.0069 -0.0020 -0.0023 -0.0011 -0.0019 0.0060 0.0053 0.0023 0.0021 0.0052 -0.0101 ( 49.59%) 0.7042* C 18 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.03%) f 0.00( 0.02%) 0.0000 0.0007 -0.0006 -0.0005 -0.0004 0.7693 -0.0152 0.0133 0.6325 -0.0121 0.0097 -0.0837 0.0017 -0.0008 0.0011 0.0003 -0.0042 -0.0069 -0.0047 -0.0060 -0.0109 -0.0060 0.0015 0.0014 -0.0018 0.0069 0.0054 -0.0009 0.0025 0.0045 -0.0096 38. (1.97754) BD ( 1) C 16 - H 21 ( 60.75%) 0.7794* C 16 s( 28.38%)p 2.52( 71.53%)d 0.00( 0.07%) f 0.00( 0.02%) 0.0004 -0.5326 0.0093 0.0026 -0.0004 -0.3632 0.0090 0.0026 0.5187 -0.0126 -0.0049 0.5602 -0.0129 -0.0035 -0.0010 0.0041 0.0157 0.0050 -0.0188 -0.0069 0.0019 0.0016 0.0019 -0.0009 0.0046 -0.0004 0.0035 -0.0029 -0.0069 0.0086 0.0038 ( 39.25%) 0.6265* H 21 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0007 -0.0012 0.0093 -0.0134 -0.0145 39. (1.98279) BD ( 1) C 17 - C 18 ( 49.92%) 0.7065* C 17 s( 35.32%)p 1.83( 64.51%)d 0.00( 0.16%) f 0.00( 0.02%) 0.0000 0.5942 0.0069 0.0015 -0.0002 0.3613 0.0221 -0.0026 -0.5046 -0.0250 0.0016 -0.5087 0.0053 0.0028 -0.0104 -0.0043 -0.0176 -0.0045 0.0275 0.0050 -0.0047 -0.0015 0.0173 -0.0024 0.0006 0.0014 -0.0031 0.0028 0.0080 -0.0078 -0.0030 ( 50.08%) 0.7077* C 18 s( 35.79%)p 1.79( 64.11%)d 0.00( 0.09%) f 0.00( 0.01%) 0.0000 0.5982 0.0048 0.0005 -0.0004 -0.3327 0.0019 0.0010 0.4768 0.0023 -0.0046 0.5494 0.0357 -0.0039 -0.0199 -0.0036 -0.0098 -0.0069 0.0149 0.0093 -0.0052 -0.0019 -0.0012 0.0032 0.0013 -0.0034 0.0053 -0.0024 -0.0052 0.0047 0.0019 40. (1.97692) BD ( 1) C 17 - H 22 ( 60.78%) 0.7796* C 17 s( 28.31%)p 2.53( 71.61%)d 0.00( 0.06%) f 0.00( 0.02%) -0.0004 0.5320 -0.0099 0.0014 0.0007 0.1635 -0.0043 0.0000 -0.0892 0.0042 0.0006 0.8252 -0.0207 -0.0032 0.0114 0.0003 0.0040 0.0044 -0.0022 -0.0032 0.0029 0.0003 0.0197 0.0083 0.0087 0.0035 0.0006 -0.0013 -0.0094 -0.0019 -0.0021 ( 39.22%) 0.6263* H 22 s( 99.95%)p 0.00( 0.05%) 0.9998 -0.0009 0.0010 -0.0038 0.0015 -0.0211 41. (1.97799) BD ( 1) C 18 - H 23 ( 60.71%) 0.7792* C 18 s( 28.42%)p 2.52( 71.50%)d 0.00( 0.07%) f 0.00( 0.02%) -0.0004 0.5330 -0.0086 -0.0020 0.0007 0.5265 -0.0123 -0.0026 -0.6059 0.0144 0.0047 0.2651 -0.0060 -0.0020 -0.0089 -0.0073 0.0082 0.0032 -0.0126 -0.0039 -0.0007 -0.0009 -0.0164 -0.0042 0.0016 0.0022 -0.0011 0.0008 -0.0040 -0.0106 -0.0062 ( 39.29%) 0.6268* H 23 s( 99.95%)p 0.00( 0.05%) 0.9998 -0.0005 0.0012 -0.0135 0.0155 -0.0068 42. (1.98473) BD ( 1) C 26 - C 27 ( 50.42%) 0.7101* C 26 s( 27.00%)p 2.70( 72.92%)d 0.00( 0.07%) f 0.00( 0.01%) 0.0002 0.5195 0.0087 -0.0033 0.0001 0.3656 0.0121 0.0036 -0.0937 0.0153 0.0053 0.7657 0.0054 -0.0079 -0.0011 -0.0023 0.0139 0.0044 -0.0113 -0.0002 -0.0005 0.0023 0.0181 0.0057 0.0037 0.0040 -0.0018 -0.0010 -0.0031 0.0012 0.0023 ( 49.58%) 0.7041* C 27 s( 26.10%)p 2.83( 73.80%)d 0.00( 0.09%) f 0.00( 0.01%) 0.0001 0.5109 0.0061 -0.0032 0.0000 -0.3008 0.0074 0.0035 0.1564 0.0171 0.0065 -0.7890 -0.0084 -0.0014 0.0019 -0.0036 0.0217 0.0026 -0.0029 -0.0016 0.0044 0.0006 0.0199 0.0048 -0.0023 -0.0049 0.0004 -0.0037 0.0011 -0.0008 -0.0031 43. (1.98029) BD ( 1) C 26 - H 31 ( 60.72%) 0.7792* C 26 s( 23.24%)p 3.30( 76.63%)d 0.01( 0.13%) f 0.00( 0.00%) -0.0002 0.4820 -0.0054 0.0041 -0.0001 0.5862 -0.0099 0.0030 0.3166 -0.0030 0.0012 -0.5676 0.0096 -0.0019 0.0062 0.0033 -0.0295 -0.0040 -0.0111 -0.0031 0.0155 -0.0006 0.0004 0.0014 0.0005 0.0027 0.0006 -0.0018 -0.0036 0.0002 0.0035 ( 39.28%) 0.6267* H 31 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0014 0.0002 -0.0129 -0.0100 0.0135 44. (1.98155) BD ( 1) C 26 - H 32 ( 60.09%) 0.7752* C 26 s( 22.23%)p 3.49( 77.62%)d 0.01( 0.15%) f 0.00( 0.00%) 0.0001 -0.4712 0.0156 -0.0004 -0.0001 0.6477 -0.0094 0.0047 -0.5937 0.0005 -0.0035 -0.0629 0.0053 -0.0013 0.0298 0.0043 0.0133 -0.0029 -0.0030 0.0004 -0.0124 0.0021 0.0148 0.0039 -0.0004 -0.0029 0.0022 -0.0001 0.0018 -0.0029 -0.0026 ( 39.91%) 0.6317* H 32 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0022 -0.0003 -0.0141 0.0150 0.0011 45. (1.97940) BD ( 1) C 27 - H 33 ( 60.05%) 0.7749* C 27 s( 22.42%)p 3.45( 77.46%)d 0.01( 0.12%) f 0.00( 0.00%) -0.0001 0.4733 -0.0155 -0.0041 0.0003 0.7619 0.0061 -0.0142 -0.4344 0.0099 0.0057 -0.0706 0.0060 0.0004 -0.0276 -0.0017 -0.0071 0.0012 0.0036 -0.0006 0.0092 0.0043 -0.0151 -0.0026 -0.0018 -0.0039 0.0016 -0.0005 0.0029 0.0001 -0.0041 ( 39.95%) 0.6321* H 33 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0027 0.0008 -0.0133 0.0065 0.0001 46. (1.98140) BD ( 1) C 27 - H 50 ( 60.69%) 0.7790* C 27 s( 23.70%)p 3.21( 76.16%)d 0.01( 0.13%) f 0.00( 0.00%) -0.0002 0.4867 0.0034 0.0111 -0.0001 0.1666 -0.0004 0.0031 0.7567 -0.0168 0.0115 0.4009 -0.0064 0.0061 -0.0002 0.0045 0.0028 0.0010 0.0256 0.0022 -0.0226 -0.0014 -0.0118 0.0006 -0.0018 -0.0007 0.0005 -0.0030 0.0023 -0.0027 -0.0040 ( 39.31%) 0.6270* H 50 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0022 0.0002 -0.0058 -0.0174 -0.0092 47. (1.97854) BD ( 1) C 38 - C 39 ( 50.25%) 0.7089* C 38 s( 34.56%)p 1.89( 65.24%)d 0.01( 0.18%) f 0.00( 0.02%) -0.0001 0.5872 -0.0274 0.0033 0.0000 -0.2757 -0.0021 -0.0037 -0.6419 0.0268 0.0031 0.4043 -0.0093 0.0014 0.0202 0.0107 -0.0222 -0.0048 -0.0234 -0.0127 -0.0068 -0.0057 -0.0038 -0.0005 -0.0098 -0.0022 -0.0006 -0.0060 0.0086 0.0037 0.0043 ( 49.75%) 0.7053* C 39 s( 36.33%)p 1.75( 63.61%)d 0.00( 0.05%) f 0.00( 0.01%) 0.0001 0.6027 0.0065 0.0046 -0.0002 0.3115 0.0199 -0.0020 0.6078 0.0064 0.0001 -0.4112 -0.0142 -0.0010 0.0058 0.0062 -0.0043 -0.0048 -0.0104 -0.0105 -0.0084 -0.0066 -0.0029 -0.0029 0.0056 0.0026 0.0005 0.0027 -0.0071 -0.0024 0.0005 48. (1.66088) BD ( 2) C 38 - C 39 ( 51.89%) 0.7204* C 38 s( 0.02%)p99.99( 99.94%)d 1.47( 0.02%) f 1.41( 0.02%) 0.0001 0.0095 0.0082 0.0025 -0.0002 0.5209 -0.0052 0.0080 0.2899 -0.0039 0.0046 0.8022 -0.0111 0.0123 -0.0005 -0.0064 0.0008 -0.0050 0.0005 -0.0028 -0.0003 -0.0041 0.0010 0.0122 -0.0020 -0.0107 -0.0059 -0.0042 -0.0071 0.0005 -0.0029 ( 48.11%) 0.6936* C 39 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.03%) f 0.00( 0.02%) 0.0000 -0.0008 -0.0037 0.0002 -0.0001 0.5085 -0.0026 0.0076 0.2888 -0.0049 0.0046 0.8107 -0.0067 0.0146 0.0037 0.0053 -0.0036 -0.0014 0.0090 0.0064 -0.0055 -0.0014 0.0004 -0.0067 -0.0008 -0.0104 -0.0062 -0.0032 -0.0053 -0.0002 -0.0014 49. (1.97844) BD ( 1) C 38 - C 40 ( 50.22%) 0.7086* C 38 s( 34.12%)p 1.92( 65.69%)d 0.00( 0.17%) f 0.00( 0.02%) 0.0000 0.5836 -0.0258 0.0019 0.0001 -0.4002 0.0062 -0.0032 0.7042 -0.0272 -0.0036 -0.0012 0.0051 0.0024 -0.0293 -0.0146 -0.0109 0.0019 0.0014 0.0034 -0.0055 -0.0059 -0.0179 -0.0088 -0.0003 0.0047 -0.0084 0.0047 -0.0016 0.0098 -0.0011 ( 49.78%) 0.7056* C 40 s( 36.31%)p 1.75( 63.63%)d 0.00( 0.05%) f 0.00( 0.01%) 0.0001 0.6026 0.0047 0.0042 -0.0004 0.4293 0.0199 -0.0032 -0.6715 -0.0091 -0.0006 -0.0231 -0.0088 -0.0013 -0.0119 -0.0102 -0.0008 -0.0004 -0.0020 -0.0009 -0.0080 -0.0068 -0.0087 -0.0079 0.0003 -0.0036 0.0052 -0.0017 0.0033 -0.0065 -0.0027 50. (1.98332) BD ( 1) C 39 - C 41 ( 49.85%) 0.7060* C 39 s( 35.57%)p 1.81( 64.28%)d 0.00( 0.13%) f 0.00( 0.01%) 0.0000 0.5963 0.0113 0.0016 0.0003 -0.6841 -0.0117 0.0045 0.0414 -0.0220 -0.0023 0.4150 0.0155 -0.0011 -0.0133 0.0001 -0.0202 -0.0084 0.0096 0.0007 0.0216 0.0075 -0.0055 -0.0002 -0.0073 -0.0024 -0.0012 0.0067 0.0019 -0.0028 0.0010 ( 50.15%) 0.7082* C 41 s( 36.03%)p 1.77( 63.84%)d 0.00( 0.11%) f 0.00( 0.01%) 0.0000 0.6002 0.0045 0.0019 -0.0004 0.6861 0.0219 -0.0069 -0.0840 -0.0270 -0.0002 -0.3993 -0.0040 0.0041 0.0035 -0.0031 -0.0270 -0.0049 -0.0049 0.0027 0.0167 0.0060 -0.0034 -0.0010 0.0071 0.0010 0.0014 -0.0069 0.0005 0.0024 -0.0032 51. (1.97909) BD ( 1) C 39 - H 42 ( 60.95%) 0.7807* C 39 s( 28.06%)p 2.56( 71.86%)d 0.00( 0.07%) f 0.00( 0.01%) 0.0004 -0.5295 0.0147 0.0060 0.0000 -0.4173 0.0104 0.0067 0.7375 -0.0139 -0.0119 -0.0015 -0.0015 -0.0003 0.0183 0.0071 0.0021 -0.0029 0.0003 -0.0009 0.0098 0.0047 0.0121 0.0040 -0.0004 0.0032 -0.0057 0.0032 -0.0016 0.0066 0.0000 ( 39.05%) 0.6249* H 42 s( 99.97%)p 0.00( 0.03%) -0.9999 0.0008 -0.0015 0.0085 -0.0143 0.0002 52. (1.98323) BD ( 1) C 40 - C 43 ( 49.87%) 0.7062* C 40 s( 35.85%)p 1.79( 64.00%)d 0.00( 0.14%) f 0.00( 0.01%) 0.0000 0.5986 0.0119 0.0025 0.0003 -0.6875 -0.0155 0.0033 0.0827 0.0249 0.0017 0.3996 0.0019 -0.0024 0.0074 -0.0024 -0.0264 -0.0076 -0.0020 0.0019 0.0225 0.0073 0.0013 -0.0013 -0.0062 0.0000 -0.0024 0.0081 -0.0020 -0.0017 0.0034 ( 50.13%) 0.7080* C 43 s( 36.11%)p 1.77( 63.77%)d 0.00( 0.11%) f 0.00( 0.01%) 0.0000 0.6009 0.0053 0.0020 -0.0004 0.6817 0.0177 -0.0063 -0.0384 0.0231 0.0012 -0.4125 -0.0198 0.0035 -0.0126 0.0020 -0.0220 -0.0066 0.0040 -0.0001 0.0162 0.0061 -0.0085 0.0007 0.0063 0.0013 0.0022 -0.0080 -0.0005 0.0021 -0.0012 53. (1.66356) BD ( 2) C 40 - C 43 ( 49.43%) 0.7031* C 40 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.02%) f 0.00( 0.02%) 0.0000 0.0000 -0.0036 0.0003 -0.0003 0.5061 -0.0081 0.0096 0.2956 -0.0048 0.0068 0.8096 -0.0136 0.0168 -0.0060 -0.0036 -0.0016 -0.0039 -0.0035 -0.0006 -0.0002 -0.0037 0.0094 0.0082 -0.0030 -0.0094 -0.0044 -0.0036 -0.0075 0.0009 -0.0033 ( 50.57%) 0.7111* C 43 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.03%) f 0.00( 0.02%) 0.0000 -0.0003 -0.0008 -0.0003 -0.0001 0.5069 -0.0089 0.0098 0.2936 -0.0051 0.0055 0.8097 -0.0127 0.0151 -0.0019 0.0001 0.0077 0.0035 -0.0090 -0.0035 0.0072 0.0048 -0.0027 -0.0046 -0.0004 -0.0109 -0.0067 -0.0035 -0.0059 -0.0003 -0.0010 54. (1.97912) BD ( 1) C 40 - H 44 ( 60.62%) 0.7786* C 40 s( 27.80%)p 2.59( 72.12%)d 0.00( 0.07%) f 0.00( 0.01%) -0.0003 0.5270 -0.0137 -0.0065 0.0001 0.2908 -0.0089 -0.0039 0.6732 -0.0122 -0.0107 -0.4276 0.0088 0.0073 0.0112 0.0057 -0.0091 -0.0004 -0.0166 -0.0064 -0.0099 -0.0048 -0.0035 0.0002 0.0063 0.0018 0.0004 0.0033 -0.0059 -0.0023 -0.0023 ( 39.38%) 0.6276* H 44 s( 99.97%)p 0.00( 0.03%) 0.9999 -0.0006 0.0016 -0.0056 -0.0126 0.0081 55. (1.98353) BD ( 1) C 41 - C 45 ( 49.95%) 0.7068* C 41 s( 35.50%)p 1.81( 64.35%)d 0.00( 0.14%) f 0.00( 0.01%) 0.0000 0.5958 0.0076 0.0016 -0.0001 -0.4239 -0.0297 0.0040 0.6798 0.0090 -0.0034 0.0207 0.0152 -0.0008 -0.0206 -0.0068 0.0028 -0.0007 -0.0064 0.0027 -0.0233 0.0001 -0.0175 -0.0028 -0.0009 0.0042 -0.0062 0.0036 -0.0036 0.0069 0.0021 ( 50.05%) 0.7074* C 45 s( 35.75%)p 1.79( 64.13%)d 0.00( 0.10%) f 0.00( 0.01%) 0.0000 0.5979 0.0057 0.0018 -0.0003 0.3846 -0.0066 -0.0023 -0.7014 -0.0316 0.0055 0.0112 0.0154 -0.0006 -0.0244 -0.0077 -0.0069 0.0018 0.0025 -0.0003 -0.0051 -0.0062 -0.0155 -0.0051 -0.0001 -0.0027 0.0063 -0.0042 0.0004 -0.0067 0.0019 56. (1.66166) BD ( 2) C 41 - C 45 ( 50.30%) 0.7092* C 41 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.03%) f 0.00( 0.02%) 0.0000 -0.0003 -0.0006 -0.0001 0.0000 0.5074 -0.0095 0.0095 0.2920 -0.0057 0.0052 0.8100 -0.0154 0.0147 0.0070 0.0038 -0.0009 -0.0029 0.0086 0.0065 -0.0029 -0.0036 -0.0081 -0.0024 -0.0018 -0.0108 -0.0043 -0.0033 -0.0071 0.0012 -0.0024 ( 49.70%) 0.7050* C 45 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.03%) f 0.00( 0.02%) 0.0000 0.0001 -0.0003 0.0001 0.0000 0.5079 -0.0098 0.0094 0.2915 -0.0058 0.0056 0.8099 -0.0160 0.0145 0.0017 -0.0015 0.0066 0.0048 -0.0044 -0.0064 0.0073 0.0056 -0.0083 -0.0028 -0.0017 -0.0091 -0.0068 -0.0044 -0.0064 -0.0010 -0.0024 57. (1.97773) BD ( 1) C 41 - H 46 ( 60.79%) 0.7797* C 41 s( 28.42%)p 2.52( 71.50%)d 0.00( 0.07%) f 0.00( 0.02%) 0.0004 -0.5330 0.0093 0.0036 -0.0006 0.2985 -0.0077 -0.0031 0.6656 -0.0148 -0.0056 -0.4271 0.0104 0.0036 -0.0162 -0.0042 -0.0035 0.0037 0.0134 0.0055 0.0118 0.0025 -0.0035 0.0009 0.0093 0.0039 -0.0015 0.0024 -0.0073 0.0012 -0.0030 ( 39.21%) 0.6262* H 46 s( 99.95%)p 0.00( 0.05%) -0.9998 0.0009 -0.0010 -0.0074 -0.0174 0.0110 58. (1.98328) BD ( 1) C 43 - C 45 ( 50.00%) 0.7071* C 43 s( 35.43%)p 1.82( 64.42%)d 0.00( 0.14%) f 0.00( 0.01%) 0.0000 0.5951 0.0071 0.0014 -0.0001 -0.3063 -0.0284 0.0033 -0.6142 -0.0035 0.0030 0.4147 0.0190 -0.0030 0.0107 0.0053 -0.0048 -0.0036 -0.0244 -0.0041 -0.0233 0.0000 -0.0077 0.0009 -0.0072 -0.0030 -0.0005 -0.0027 0.0080 0.0021 0.0007 ( 50.00%) 0.7071* C 45 s( 35.66%)p 1.80( 64.22%)d 0.00( 0.10%) f 0.00( 0.01%) 0.0000 0.5972 0.0056 0.0015 -0.0003 0.2618 -0.0126 -0.0012 0.6445 0.0331 -0.0052 -0.3962 -0.0041 0.0027 0.0147 0.0053 -0.0166 -0.0013 -0.0193 -0.0076 -0.0051 -0.0064 -0.0034 -0.0011 0.0070 0.0013 -0.0001 0.0042 -0.0046 -0.0022 -0.0043 59. (1.97766) BD ( 1) C 43 - H 47 ( 60.77%) 0.7795* C 43 s( 28.41%)p 2.52( 71.51%)d 0.00( 0.07%) f 0.00( 0.02%) -0.0004 0.5329 -0.0097 -0.0035 0.0006 -0.4264 0.0104 0.0042 0.7299 -0.0170 -0.0060 0.0024 -0.0007 -0.0003 -0.0160 -0.0068 0.0116 -0.0010 0.0050 0.0005 -0.0119 -0.0023 -0.0067 -0.0042 -0.0001 0.0040 -0.0069 0.0078 -0.0046 0.0054 0.0002 ( 39.23%) 0.6264* H 47 s( 99.95%)p 0.00( 0.05%) 0.9998 -0.0009 0.0010 0.0108 -0.0190 0.0001 60. (1.97829) BD ( 1) C 45 - H 48 ( 60.77%) 0.7795* C 45 s( 28.53%)p 2.50( 71.38%)d 0.00( 0.07%) f 0.00( 0.02%) 0.0004 -0.5341 0.0089 0.0032 -0.0005 0.7238 -0.0165 -0.0061 -0.0645 0.0016 0.0006 -0.4306 0.0099 0.0036 -0.0006 0.0010 0.0105 0.0071 -0.0080 -0.0008 -0.0197 -0.0062 -0.0042 0.0009 0.0094 0.0008 0.0041 -0.0075 -0.0016 -0.0011 -0.0030 ( 39.23%) 0.6264* H 48 s( 99.95%)p 0.00( 0.05%) -0.9998 0.0004 -0.0011 -0.0186 0.0017 0.0110 61. (2.00000) CR ( 1) P 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 62. (1.99844) CR ( 2) P 1 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 -0.0005 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 63. (1.99981) CR ( 3) P 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0001 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 64. (1.99983) CR ( 4) P 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 -1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 65. (1.99978) CR ( 5) P 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 -1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 66. (1.99903) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 67. (1.99913) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 68. (1.99913) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 69. (1.99922) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 70. (1.99922) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 -0.0002 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 71. (1.99922) CR ( 1) C 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 72. (1.99978) CR ( 1) O 8 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 -0.0004 0.0000 0.0000 -0.0007 0.0000 0.0000 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 73. (2.00000) CR ( 1)Si 9 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 74. (1.99804) CR ( 2)Si 9 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0002 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 75. (1.99972) CR ( 3)Si 9 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 1.0000 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 76. (1.99962) CR ( 4)Si 9 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 1.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 77. (1.99977) CR ( 5)Si 9 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 78. (1.99942) CR ( 1) C 11 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 79. (1.99949) CR ( 1) C 12 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 80. (1.99914) CR ( 1) C 13 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 81. (1.99921) CR ( 1) C 14 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 82. (1.99918) CR ( 1) C 15 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0002 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 83. (1.99922) CR ( 1) C 16 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 -0.0002 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 84. (1.99921) CR ( 1) C 17 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 85. (1.99922) CR ( 1) C 18 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 86. (1.99948) CR ( 1) C 26 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 87. (1.99947) CR ( 1) C 27 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 88. (1.99913) CR ( 1) C 38 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 89. (1.99920) CR ( 1) C 39 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 90. (1.99919) CR ( 1) C 40 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0003 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 91. (1.99922) CR ( 1) C 41 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92. (1.99922) CR ( 1) C 43 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 93. (1.99923) CR ( 1) C 45 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 94. (1.94022) LP ( 1) O 8 s( 17.97%)p 4.56( 81.96%)d 0.00( 0.07%) f 0.00( 0.01%) 0.0000 0.4229 -0.0278 -0.0024 -0.0003 0.4074 -0.0045 -0.0002 0.2423 -0.0019 0.0005 -0.7713 0.0043 -0.0013 -0.0063 0.0007 0.0123 -0.0003 0.0173 -0.0006 -0.0006 -0.0002 -0.0135 0.0016 0.0016 -0.0021 -0.0039 0.0036 -0.0033 -0.0019 0.0023 95. (1.91055) LP ( 2) O 8 s( 1.48%)p66.29( 98.45%)d 0.04( 0.06%) f 0.01( 0.01%) 0.0000 0.1217 -0.0059 0.0004 -0.0001 -0.8100 0.0042 -0.0015 0.5403 -0.0050 0.0015 -0.1911 0.0022 0.0004 0.0085 -0.0006 -0.0096 0.0003 0.0117 -0.0005 0.0154 -0.0012 -0.0045 0.0005 0.0004 -0.0001 -0.0007 -0.0030 -0.0037 0.0008 -0.0097 96. (1.69397) LP ( 3) O 8 s( 52.14%)p 0.92( 47.79%)d 0.00( 0.06%) f 0.00( 0.01%) -0.0006 0.7220 0.0107 -0.0022 0.0002 -0.3113 -0.0048 0.0029 -0.6160 -0.0096 0.0048 0.0375 -0.0039 -0.0017 0.0186 0.0019 -0.0024 -0.0001 -0.0038 -0.0008 -0.0133 -0.0011 -0.0099 -0.0018 0.0018 0.0020 0.0038 0.0006 -0.0010 0.0052 0.0007 97. (1.68078) LP ( 4) O 8 s( 28.48%)p 2.51( 71.49%)d 0.00( 0.03%) f 0.00( 0.01%) 0.0007 0.5335 0.0124 0.0051 0.0000 0.2834 0.0070 0.0016 0.5187 0.0075 0.0021 0.6045 0.0012 -0.0016 0.0020 -0.0002 0.0032 0.0015 0.0050 0.0031 -0.0011 0.0001 0.0141 0.0008 -0.0040 0.0011 0.0020 -0.0042 0.0062 -0.0033 -0.0004 98. (0.31638) LP*( 1)Si 9 s( 14.84%)p 5.66( 84.01%)d 0.07( 1.09%) f 0.00( 0.06%) 0.0000 0.0000 0.3843 0.0254 -0.0073 0.0000 0.4619 0.0112 0.0082 0.0009 0.0000 0.7892 0.0218 0.0110 0.0039 0.0000 0.0528 -0.0133 -0.0114 -0.0014 0.0691 -0.0311 0.0019 0.0044 0.0057 0.0086 -0.0397 0.0248 -0.0508 0.0157 -0.0167 -0.0067 0.0025 0.0076 -0.0131 -0.0019 -0.0041 99. (0.03957) RY*( 1) P 1 s( 2.87%)p 1.55( 4.46%)d32.07( 92.05%) f 0.22( 0.62%) 0.0000 0.0000 0.0782 0.1499 -0.0106 0.0000 -0.0633 -0.0727 0.0471 -0.0026 0.0000 -0.1113 0.0610 0.0395 -0.0029 0.0000 -0.1064 0.0354 0.0535 0.0000 0.2631 -0.0170 0.3894 -0.0254 0.7405 -0.0085 -0.3628 -0.0022 0.1357 -0.0127 0.0331 -0.0080 -0.0373 0.0146 -0.0436 0.0333 0.0209 100. (0.00688) RY*( 2) P 1 s( 0.01%)p99.99( 8.79%)d99.99( 88.40%) f99.99( 2.80%) 0.0000 0.0000 -0.0043 0.0071 0.0085 0.0000 0.0124 0.0005 -0.0410 -0.0136 0.0000 -0.0190 0.0434 0.0153 0.0106 0.0000 0.0094 -0.2883 0.0037 -0.0078 -0.2131 -0.0542 -0.6404 -0.0279 0.1333 0.0128 -0.6272 -0.0443 -0.1014 -0.0345 0.0004 0.0680 0.0143 0.0868 0.0766 -0.0092 0.0984 101. (0.00583) RY*( 3) P 1 s( 3.29%)p 2.10( 6.91%)d26.58( 87.39%) f 0.73( 2.41%) 0.0000 0.0000 -0.0007 0.1801 0.0205 0.0000 -0.0194 -0.0409 -0.0153 0.0048 0.0000 0.0043 0.1981 -0.0653 -0.0056 0.0000 0.0196 0.1243 -0.0823 -0.0255 0.3106 0.0569 0.2429 -0.0063 -0.3438 -0.0279 -0.3584 -0.0173 -0.6750 -0.1084 0.0663 0.0409 0.1049 -0.0252 -0.0397 0.0683 0.0127 102. (0.00414) RY*( 4) P 1 s( 0.28%)p38.20( 10.88%)d99.99( 88.57%) f 0.94( 0.27%) 0.0000 0.0000 -0.0024 0.0527 -0.0081 0.0000 0.0736 0.1410 0.0445 -0.0005 0.0000 0.0006 0.0941 0.0162 -0.0021 0.0000 -0.0192 -0.2602 -0.0652 0.0073 0.6065 0.0032 -0.4131 0.0162 0.2796 -0.0053 0.4504 0.0124 -0.2490 -0.0605 0.0189 0.0249 0.0095 0.0301 0.0160 0.0212 0.0005 103. (0.00308) RY*( 5) P 1 s( 5.76%)p13.08( 75.42%)d 2.76( 15.88%) f 0.51( 2.93%) 0.0000 0.0000 -0.0100 0.2386 0.0247 0.0000 -0.0315 -0.0710 0.0179 0.0097 0.0000 0.0107 -0.3664 0.0337 -0.0088 0.0000 0.0041 -0.7774 -0.0881 -0.0060 -0.1747 0.0312 0.3144 -0.0250 -0.0171 -0.0060 0.0677 0.0199 -0.1468 -0.0309 0.0082 -0.0481 0.0991 -0.1134 0.0377 -0.0069 -0.0530 104. (0.00197) RY*( 6) P 1 s( 1.13%)p65.23( 73.46%)d15.90( 17.91%) f 6.67( 7.51%) 0.0000 0.0000 0.0067 0.1030 0.0247 0.0000 0.0040 0.3033 -0.0393 -0.0118 0.0000 -0.0053 0.6854 -0.1847 0.0005 0.0000 0.0217 -0.3625 0.0714 0.0066 0.0592 -0.0478 0.1567 0.0718 -0.2020 0.0245 -0.0607 0.0535 0.2993 0.0776 -0.0197 -0.0827 -0.1540 0.0087 0.0555 -0.2008 0.0249 105. (0.00163) RY*( 7) P 1 s( 1.16%)p23.09( 26.72%)d57.93( 67.02%) f 4.41( 5.10%) 0.0000 0.0000 -0.0117 0.1065 0.0097 0.0000 0.0278 -0.4292 0.0574 -0.0112 0.0000 -0.0495 -0.2241 -0.1283 0.0047 0.0000 0.0346 -0.0791 0.0324 -0.0340 0.5119 -0.0103 -0.1027 0.0409 -0.3421 -0.0276 -0.1882 0.0083 0.4912 -0.0364 0.0390 0.1737 0.1078 -0.0646 -0.0213 -0.0491 0.0260 106. (0.00091) RY*( 8) P 1 s( 9.61%)p 7.97( 76.55%)d 0.96( 9.20%) f 0.48( 4.64%) 0.0000 0.0000 0.0100 0.3094 -0.0160 0.0000 -0.0037 0.7311 -0.0594 -0.0200 0.0000 -0.0046 -0.4470 0.0157 -0.0076 0.0000 0.0120 0.1615 -0.0248 0.0069 0.1578 0.0461 -0.0017 0.0424 -0.0969 -0.0594 -0.1570 -0.0993 0.1151 0.0496 -0.0402 -0.0085 -0.0198 0.0366 0.1251 -0.1449 0.0797 107. (0.00054) RY*( 9) P 1 s( 64.91%)p 0.24( 15.61%)d 0.14( 8.93%) f 0.16( 10.54%) 0.0000 0.0000 -0.0114 0.8055 -0.0126 0.0000 -0.0006 -0.2524 -0.0857 0.0573 0.0000 0.0135 0.0854 0.1684 0.0213 0.0000 0.0027 0.1609 0.1398 -0.0039 -0.1589 -0.0119 -0.1667 0.0362 -0.0037 0.0080 0.1474 0.1023 -0.0233 0.0450 -0.0764 -0.0145 -0.2946 0.0430 -0.0805 -0.0395 -0.0514 108. (0.00028) RY*(10) P 1 s( 1.21%)p55.26( 67.04%)d 5.71( 6.93%) f20.46( 24.82%) 0.0000 0.0000 -0.0009 -0.0364 0.1039 0.0000 -0.0034 0.0296 0.5035 -0.0423 0.0000 0.0105 -0.1033 -0.3361 0.0706 0.0000 -0.0091 -0.0042 0.5342 0.0088 0.0034 0.1437 -0.0819 -0.0542 0.0193 -0.0726 -0.0465 -0.0551 -0.1410 0.0909 -0.2436 -0.2121 -0.0994 -0.2348 -0.2189 -0.1234 -0.1253 109. (0.00019) RY*(11) P 1 s( 1.58%)p11.05( 17.47%)d16.45( 25.99%) f34.78( 54.96%) 0.0000 0.0000 -0.0024 0.0776 0.0989 0.0000 -0.0024 -0.1214 -0.0206 -0.0743 0.0000 0.0050 -0.0090 -0.3775 0.0929 0.0000 -0.0043 0.0059 0.0339 -0.0392 -0.0713 0.1841 0.0653 0.0496 0.0375 -0.1433 0.1219 -0.2274 0.0132 -0.3543 -0.2507 -0.0988 0.0003 0.4373 0.2623 0.1387 0.4447 110. (0.00017) RY*(12) P 1 s( 5.95%)p 8.78( 52.25%)d 1.01( 6.04%) f 6.01( 35.76%) 0.0000 0.0000 0.0048 0.2002 0.1393 0.0000 -0.0104 0.0403 0.5930 -0.0506 0.0000 0.0060 0.0453 -0.2638 0.0620 0.0000 -0.0008 0.0909 -0.2806 -0.0637 -0.1504 -0.0800 -0.0373 -0.0191 0.0381 0.0244 0.0534 0.0894 0.0377 0.1235 0.5069 0.1129 0.1225 0.1515 0.1939 0.0734 -0.0833 111. (0.00009) RY*(13) P 1 s( 2.70%)p 3.20( 8.65%)d15.10( 40.85%) f17.67( 47.79%) 112. (0.00009) RY*(14) P 1 s( 1.77%)p11.87( 20.95%)d17.92( 31.63%) f25.87( 45.66%) 113. (0.00007) RY*(15) P 1 s( 1.96%)p23.72( 46.55%)d10.17( 19.96%) f16.07( 31.53%) 114. (0.00006) RY*(16) P 1 s( 1.55%)p20.46( 31.67%)d30.41( 47.07%) f12.74( 19.72%) 115. (0.00004) RY*(17) P 1 s( 0.64%)p44.26( 28.27%)d48.87( 31.21%) f62.43( 39.88%) 116. (0.00003) RY*(18) P 1 s( 3.81%)p 2.09( 7.95%)d 7.66( 29.18%) f15.51( 59.07%) 117. (0.00002) RY*(19) P 1 s( 0.34%)p40.70( 13.65%)d99.99( 77.78%) f24.55( 8.23%) 118. (0.00002) RY*(20) P 1 s( 1.80%)p 4.99( 8.96%)d 5.88( 10.55%) f43.83( 78.69%) 119. (0.00003) RY*(21) P 1 s( 1.21%)p 2.98( 3.59%)d34.97( 42.20%) f43.92( 53.00%) 120. (0.00000) RY*(22) P 1 s( 0.15%)p99.99( 96.97%)d 3.22( 0.50%) f15.42( 2.38%) 121. (0.00001) RY*(23) P 1 s( 1.06%)p 2.85( 3.02%)d61.74( 65.22%) f29.07( 30.71%) 122. (0.00001) RY*(24) P 1 s( 85.33%)p 0.05( 4.49%)d 0.08( 6.61%) f 0.04( 3.57%) 123. (0.00000) RY*(25) P 1 s( 0.05%)p99.99( 95.30%)d59.87( 3.13%) f29.04( 1.52%) 124. (0.00000) RY*(26) P 1 s( 0.04%)p99.99( 93.27%)d99.99( 4.32%) f58.51( 2.37%) 125. (0.00001) RY*(27) P 1 s( 0.23%)p19.09( 4.41%)d99.99( 56.26%) f99.99( 39.09%) 126. (0.00000) RY*(28) P 1 s( 0.23%)p 3.70( 0.85%)d63.41( 14.54%) f99.99( 84.38%) 127. (0.00741) RY*( 1) C 2 s( 0.33%)p99.99( 94.51%)d15.12( 5.01%) f 0.47( 0.15%) 0.0000 -0.0212 0.0209 0.0492 0.0007 0.0186 -0.7020 -0.0419 -0.0182 0.6259 0.0364 0.0068 -0.2375 -0.0180 -0.0247 -0.0952 -0.0380 0.0690 0.0002 -0.0492 0.0284 0.0192 0.0966 -0.1459 0.0197 0.0217 -0.0158 0.0003 0.0102 -0.0106 -0.0149 128. (0.00483) RY*( 2) C 2 s( 76.40%)p 0.28( 21.63%)d 0.02( 1.66%) f 0.00( 0.31%) 0.0000 0.0085 0.8647 0.1275 -0.0009 0.0090 0.3156 -0.0879 -0.0155 0.3277 0.0190 0.0000 -0.0070 -0.0294 0.0342 0.0444 -0.0186 -0.0123 -0.0960 0.0284 0.0071 0.0114 -0.0112 0.0515 0.0156 0.0096 0.0094 0.0122 0.0262 -0.0037 0.0429 129. (0.00267) RY*( 3) C 2 s( 6.19%)p13.85( 85.75%)d 1.23( 7.62%) f 0.07( 0.44%) 0.0000 0.0013 0.2483 -0.0160 -0.0023 -0.0044 -0.4300 -0.0300 0.0017 -0.2070 -0.0010 0.0322 0.7906 -0.0523 -0.0437 0.0128 -0.1176 0.1286 0.0952 -0.0759 0.1398 -0.0689 -0.0268 0.0623 0.0167 -0.0178 -0.0046 -0.0076 0.0548 0.0081 -0.0264 130. (0.00167) RY*( 4) C 2 s( 14.12%)p 5.19( 73.26%)d 0.86( 12.09%) f 0.04( 0.53%) 0.0000 0.0056 0.3436 0.1518 0.0004 -0.0088 -0.3237 -0.0982 -0.0063 -0.6299 -0.0355 -0.0146 -0.4654 0.0567 0.0639 -0.0676 0.0127 -0.0762 0.1140 -0.0094 0.2098 -0.0397 0.1880 -0.1108 0.0123 0.0191 -0.0599 0.0293 -0.0087 0.0078 0.0152 131. (0.00103) RY*( 5) C 2 s( 4.20%)p 1.31( 5.50%)d21.37( 89.69%) f 0.15( 0.62%) 0.0000 0.0016 -0.0877 0.1851 0.0004 -0.0077 0.0727 0.0342 0.0046 0.0384 0.0001 -0.0300 0.2115 -0.0367 0.3338 -0.1375 0.3815 0.1326 -0.2941 0.3222 0.1457 0.0117 0.6060 -0.1565 0.0646 0.0091 -0.0351 -0.0057 -0.0248 -0.0063 -0.0022 132. (0.00093) RY*( 6) C 2 s( 24.00%)p 0.18( 4.43%)d 2.93( 70.33%) f 0.05( 1.25%) 0.0000 0.0161 -0.0904 0.4812 -0.0048 -0.0270 0.1517 -0.0830 0.0199 0.0458 -0.0314 0.0062 0.0925 0.0399 0.2837 -0.1882 -0.3363 0.0297 0.4367 -0.3267 -0.3045 0.1447 0.2175 -0.1225 0.0390 0.0535 -0.0645 -0.0106 0.0447 0.0305 0.0294 133. (0.00058) RY*( 7) C 2 s( 38.09%)p 0.16( 6.26%)d 1.42( 54.09%) f 0.04( 1.56%) 0.0000 0.0014 -0.1060 0.6078 -0.0135 0.0011 -0.1502 -0.1010 -0.0010 -0.0407 -0.1497 -0.0071 0.0437 -0.0623 0.1745 0.1265 0.1071 -0.2730 -0.4422 -0.0671 0.0222 0.1414 -0.4081 0.1461 -0.0576 -0.0837 0.0381 0.0612 0.0002 0.0008 0.0102 134. (0.00043) RY*( 8) C 2 s( 1.00%)p 5.65( 5.66%)d92.51( 92.69%) f 0.64( 0.64%) 0.0000 0.0071 0.0575 0.0812 -0.0081 -0.0038 -0.1301 -0.0639 -0.0074 -0.1421 -0.0356 -0.0004 -0.0810 0.0868 0.0264 -0.0071 -0.1538 0.5444 -0.1114 0.5089 -0.5442 0.0457 -0.1671 0.0927 0.0037 -0.0217 -0.0453 -0.0261 -0.0202 0.0485 0.0206 135. (0.00031) RY*( 9) C 2 s( 0.72%)p 7.89( 5.71%)d99.99( 90.88%) f 3.71( 2.69%) 0.0000 -0.0151 -0.0508 0.0576 0.0333 -0.0099 0.0682 0.0875 0.0034 -0.0704 -0.0745 0.0012 -0.0237 -0.1835 -0.3826 0.0630 -0.6200 0.0018 -0.4953 -0.0503 0.0589 0.0769 0.3130 -0.1372 0.0441 0.0706 -0.0006 0.0392 0.1266 -0.0368 -0.0319 136. (0.00027) RY*(10) C 2 s( 2.02%)p10.63( 21.52%)d37.04( 74.97%) f 0.74( 1.49%) 0.0000 -0.0046 -0.0820 0.1161 -0.0026 -0.0009 0.0813 -0.0769 -0.0016 0.0503 0.0052 -0.0198 -0.0975 0.4362 0.0106 0.1996 -0.0228 0.5604 -0.1054 -0.3553 0.3584 -0.0878 0.0650 0.3427 0.0678 -0.0170 -0.0114 0.0175 -0.0971 -0.0019 -0.0112 137. (0.00022) RY*(11) C 2 s( 10.16%)p 2.20( 22.38%)d 6.41( 65.10%) f 0.23( 2.36%) 0.0000 -0.0154 -0.1021 0.3015 0.0051 -0.0093 0.1125 -0.1862 0.0065 0.1383 -0.3039 0.0223 0.0657 0.2451 -0.3535 -0.0714 -0.1079 -0.0974 0.2967 0.4887 0.3528 -0.1837 -0.0778 -0.0930 -0.0878 0.0529 -0.1088 0.0038 -0.0243 -0.0100 -0.0232 138. (0.00013) RY*(12) C 2 s( 6.19%)p 8.58( 53.09%)d 4.52( 27.98%) f 2.06( 12.74%) 0.0000 -0.0015 -0.0398 0.2441 -0.0261 -0.0085 0.0586 0.3107 -0.0048 0.0161 -0.0224 -0.0038 -0.1362 -0.6415 -0.0155 0.0340 0.0422 0.3030 0.2297 0.0466 0.2014 -0.2594 -0.1064 0.1034 0.1970 -0.1623 0.1481 -0.0365 0.1963 -0.0025 -0.0201 139. (0.00013) RY*(13) C 2 s( 2.73%)p 4.73( 12.92%)d29.92( 81.82%) f 0.92( 2.53%) 0.0000 -0.0195 0.0166 0.1523 0.0592 0.0031 0.0172 -0.2937 -0.0005 -0.0527 -0.1228 -0.0161 0.0322 -0.1533 -0.6158 -0.0409 0.4854 0.1077 0.0160 -0.2638 -0.3050 0.0612 0.1525 -0.0133 0.1046 -0.0097 -0.0588 0.0207 -0.0640 -0.0359 -0.0703 140. (0.00008) RY*(14) C 2 s( 10.26%)p 7.14( 73.29%)d 0.86( 8.83%) f 0.74( 7.63%) 141. (0.00007) RY*(15) C 2 s( 1.37%)p14.28( 19.56%)d55.78( 76.41%) f 1.94( 2.66%) 142. (0.00004) RY*(16) C 2 s( 0.80%)p15.41( 12.36%)d69.74( 55.92%) f38.56( 30.92%) 143. (0.00002) RY*(17) C 2 s( 1.14%)p44.95( 51.11%)d25.65( 29.17%) f16.35( 18.59%) 144. (0.00002) RY*(18) C 2 s( 0.69%)p 3.01( 2.07%)d99.99( 87.53%) f14.09( 9.71%) 145. (0.00001) RY*(19) C 2 s( 4.38%)p 0.08( 0.35%)d 2.11( 9.24%) f19.63( 86.03%) 146. (0.00001) RY*(20) C 2 s( 0.14%)p43.75( 6.00%)d99.99( 23.39%) f99.99( 70.48%) 147. (0.00000) RY*(21) C 2 s( 0.45%)p25.61( 11.55%)d49.71( 22.42%) f99.99( 65.58%) 148. (0.00001) RY*(22) C 2 s( 0.14%)p20.40( 2.86%)d22.01( 3.08%) f99.99( 93.92%) 149. (0.00000) RY*(23) C 2 s( 0.01%)p99.99( 1.31%)d99.99( 2.25%) f99.99( 96.43%) 150. (0.00001) RY*(24) C 2 s( 0.05%)p83.95( 4.54%)d99.99( 6.07%) f99.99( 89.34%) 151. (0.00000) RY*(25) C 2 s( 0.41%)p 6.03( 2.45%)d 1.52( 0.62%) f99.99( 96.52%) 152. (0.00000) RY*(26) C 2 s( 94.09%)p 0.00( 0.40%)d 0.01( 0.66%) f 0.05( 4.84%) 153. (0.00620) RY*( 1) C 3 s( 1.43%)p59.33( 84.71%)d 9.69( 13.84%) f 0.02( 0.02%) 0.0000 0.0050 0.1181 0.0167 -0.0042 0.0122 0.5941 0.0224 -0.0119 -0.3809 0.0228 -0.0107 -0.5891 -0.0242 0.0678 -0.0206 0.1489 -0.2388 -0.1209 0.1822 -0.0345 0.0144 0.0702 -0.0066 -0.0063 -0.0058 0.0026 -0.0019 -0.0078 0.0067 0.0050 154. (0.00202) RY*( 2) C 3 s( 1.70%)p47.86( 81.19%)d 9.98( 16.93%) f 0.11( 0.18%) 0.0000 -0.0018 0.1235 0.0405 0.0086 0.0065 -0.4225 -0.0917 -0.0088 0.3391 0.0904 0.0158 -0.6848 -0.1805 -0.2527 0.0676 -0.0263 0.0185 -0.0023 0.0303 0.0198 0.0284 -0.2932 0.1083 -0.0223 -0.0001 0.0058 -0.0103 0.0208 -0.0134 -0.0236 155. (0.00156) RY*( 3) C 3 s( 2.93%)p26.99( 78.95%)d 5.94( 17.37%) f 0.26( 0.75%) 0.0000 -0.0031 0.1668 -0.0375 0.0008 -0.0049 -0.4263 0.1122 0.0006 -0.7489 0.1751 -0.0054 0.0240 -0.0554 -0.0830 0.0711 0.0228 0.1126 0.2594 0.0764 -0.1714 0.1990 -0.0697 0.0402 0.0030 0.0373 0.0258 0.0619 0.0305 0.0252 -0.0005 156. (0.00114) RY*( 4) C 3 s( 68.33%)p 0.15( 10.50%)d 0.29( 19.88%) f 0.02( 1.28%) 0.0000 -0.0031 0.8243 -0.0628 0.0004 -0.0087 0.2351 -0.0451 0.0108 0.1443 0.0618 -0.0022 0.1044 -0.1093 0.0483 0.0369 -0.3569 0.1296 0.1979 -0.0973 -0.0318 0.0026 -0.0037 -0.0352 0.0475 0.0253 -0.0446 -0.0329 0.0425 0.0440 0.0558 157. (0.00102) RY*( 5) C 3 s( 0.11%)p99.99( 20.96%)d99.99( 75.96%) f26.67( 2.97%) 0.0000 0.0144 0.0295 -0.0030 0.0049 0.0184 -0.3311 0.0540 -0.0145 0.0695 -0.0638 0.0167 -0.2822 0.0875 0.5537 -0.2641 -0.1122 0.0175 0.0774 0.0286 -0.0335 0.0170 0.4691 -0.3768 -0.0877 0.0797 -0.0232 0.0361 -0.0140 0.0274 0.1134 158. (0.00035) RY*( 6) C 3 s( 4.88%)p 0.91( 4.44%)d18.32( 89.41%) f 0.26( 1.26%) 0.0000 0.0035 0.2200 -0.0040 -0.0190 -0.0080 -0.1405 -0.0142 0.0014 0.0682 0.0480 0.0111 0.0669 0.1134 -0.1297 -0.0601 0.3284 -0.3984 -0.1500 -0.2992 -0.6366 -0.2839 0.0839 -0.0477 -0.0036 -0.0663 -0.0374 0.0474 -0.0296 0.0595 0.0134 159. (0.00029) RY*( 7) C 3 s( 9.73%)p 0.79( 7.72%)d 8.21( 79.84%) f 0.28( 2.71%) 0.0000 0.0052 0.3103 0.0299 -0.0065 -0.0126 -0.0862 0.0081 0.0102 0.1561 0.0156 0.0102 0.1804 0.1105 0.0730 0.0096 0.4435 0.0682 -0.3984 0.4314 0.0360 0.4669 -0.1046 -0.1290 -0.0691 0.0228 0.0329 -0.0353 -0.1147 0.0390 0.0691 160. (0.00019) RY*( 8) C 3 s( 3.43%)p11.27( 38.64%)d15.53( 53.25%) f 1.37( 4.69%) 0.0000 0.0123 -0.1167 0.1421 -0.0177 -0.0059 0.0516 -0.3089 0.0062 -0.0493 0.2101 -0.0118 0.1299 -0.4740 0.4251 -0.2605 0.0044 -0.1202 0.0117 -0.0197 -0.1145 -0.0445 -0.4975 -0.0793 -0.1297 0.0914 -0.0642 0.0195 -0.0870 0.0738 0.0648 161. (0.00014) RY*( 9) C 3 s( 8.87%)p 4.44( 39.36%)d 5.34( 47.39%) f 0.49( 4.38%) 0.0000 0.0068 0.0151 0.2961 -0.0275 -0.0003 0.0388 0.2822 -0.0004 0.0502 -0.3748 0.0010 -0.0908 0.4015 0.3461 0.0018 -0.0638 0.0367 0.1764 -0.0911 -0.2385 0.1577 -0.3967 0.2649 0.0990 -0.0034 0.0162 0.0042 -0.1050 -0.0014 -0.1506 162. (0.00012) RY*(10) C 3 s( 6.58%)p 8.37( 55.11%)d 5.07( 33.39%) f 0.75( 4.92%) 0.0000 0.0016 0.2261 -0.1199 -0.0184 0.0012 -0.2023 -0.3921 0.0092 -0.2557 -0.5324 0.0034 0.0003 0.0866 0.0978 0.0881 0.1247 -0.0856 -0.1325 -0.0690 0.3724 -0.3421 -0.1200 0.0358 0.0240 0.0094 -0.0670 0.0244 -0.1669 -0.1033 0.0701 163. (0.00006) RY*(11) C 3 s( 5.98%)p 6.52( 39.03%)d 8.27( 49.45%) f 0.93( 5.53%) 164. (0.00006) RY*(12) C 3 s( 28.97%)p 0.26( 7.58%)d 1.93( 55.89%) f 0.26( 7.56%) 165. (0.00004) RY*(13) C 3 s( 24.03%)p 0.58( 14.03%)d 2.15( 51.57%) f 0.43( 10.37%) 166. (0.00003) RY*(14) C 3 s( 1.56%)p25.79( 40.25%)d 5.18( 8.09%) f32.10( 50.10%) 167. (0.00003) RY*(15) C 3 s( 2.62%)p 4.33( 11.37%)d31.00( 81.31%) f 1.79( 4.69%) 168. (0.00003) RY*(16) C 3 s( 2.91%)p 1.53( 4.45%)d29.85( 86.73%) f 2.03( 5.91%) 169. (0.00000) RY*(17) C 3 s( 0.21%)p 5.84( 1.20%)d99.99( 98.57%) f 0.12( 0.02%) 170. (0.00000) RY*(18) C 3 s( 15.65%)p 0.16( 2.58%)d 5.05( 79.08%) f 0.17( 2.69%) 171. (0.00000) RY*(19) C 3 s( 95.63%)p 0.01( 1.03%)d 0.02( 1.98%) f 0.01( 1.36%) 172. (0.00001) RY*(20) C 3 s( 2.61%)p 3.73( 9.75%)d 4.86( 12.71%) f28.66( 74.93%) 173. (0.00000) RY*(21) C 3 s( 4.61%)p 0.84( 3.86%)d 1.54( 7.12%) f18.32( 84.41%) 174. (0.00000) RY*(22) C 3 s( 1.15%)p 3.19( 3.68%)d 3.69( 4.24%) f78.94( 90.93%) 175. (0.00000) RY*(23) C 3 s( 0.59%)p 5.91( 3.47%)d 2.13( 1.25%) f99.99( 94.69%) 176. (0.00001) RY*(24) C 3 s( 0.72%)p43.59( 31.20%)d10.76( 7.70%) f84.38( 60.38%) 177. (0.00000) RY*(25) C 3 s( 0.42%)p 6.44( 2.70%)d 6.01( 2.52%) f99.99( 94.36%) 178. (0.00000) RY*(26) C 3 s( 4.42%)p 0.57( 2.50%)d 0.96( 4.24%) f20.09( 88.84%) 179. (0.00682) RY*( 1) C 4 s( 1.38%)p61.58( 85.16%)d 9.72( 13.44%) f 0.02( 0.02%) 0.0000 0.0051 0.1163 0.0162 -0.0050 0.0072 0.3188 -0.0135 -0.0077 -0.2079 0.0118 0.0181 0.8400 0.0192 -0.0349 0.0943 -0.1606 0.1436 0.1227 -0.1014 0.0220 -0.0356 -0.1057 0.1989 -0.0050 -0.0075 0.0104 0.0003 -0.0017 0.0026 0.0056 180. (0.00233) RY*( 2) C 4 s( 1.49%)p60.39( 89.73%)d 5.83( 8.66%) f 0.09( 0.13%) 0.0000 0.0007 0.1190 0.0262 0.0029 0.0161 -0.4956 -0.0933 -0.0115 0.7034 0.0918 -0.0102 0.3661 0.0721 -0.0976 0.0170 0.2142 -0.0208 -0.0963 0.0208 0.0214 0.0091 -0.1309 0.0555 0.0229 -0.0009 0.0108 0.0055 -0.0226 -0.0060 -0.0083 181. (0.00168) RY*( 3) C 4 s( 0.26%)p99.99( 87.50%)d45.20( 11.56%) f 2.64( 0.68%) 0.0000 -0.0033 0.0409 0.0296 0.0013 -0.0063 -0.6955 0.1186 -0.0162 -0.5812 0.1612 0.0010 0.1145 0.0106 -0.0855 0.0524 -0.0734 -0.0031 -0.1565 -0.0404 -0.1119 0.2466 -0.0196 0.0193 0.0192 -0.0057 0.0183 -0.0537 -0.0157 0.0422 -0.0334 182. (0.00131) RY*( 4) C 4 s( 58.95%)p 0.01( 0.35%)d 0.66( 39.01%) f 0.03( 1.69%) 0.0000 0.0051 0.7654 -0.0600 0.0036 0.0017 -0.0132 -0.0236 0.0010 0.0165 -0.0068 -0.0055 0.0019 0.0494 0.4141 -0.0970 -0.0362 0.0842 -0.0111 -0.0205 -0.1950 -0.0056 0.3604 -0.1797 0.0633 0.0121 -0.0116 -0.0168 0.0794 0.0344 0.0696 183. (0.00100) RY*( 5) C 4 s( 7.23%)p 2.45( 17.68%)d10.10( 73.04%) f 0.28( 2.04%) 0.0000 -0.0156 0.2684 0.0046 0.0025 -0.0233 0.2562 -0.1930 0.0145 -0.2154 0.1088 0.0055 0.0119 0.1217 -0.2381 0.1039 0.5310 -0.3188 -0.4399 0.2724 0.0446 0.0150 -0.0551 0.0797 -0.0524 0.0847 -0.0716 0.0164 -0.0589 -0.0202 -0.0353 184. (0.00041) RY*( 6) C 4 s( 10.83%)p 1.42( 15.38%)d 6.64( 71.92%) f 0.17( 1.86%) 0.0000 -0.0033 0.3275 0.0202 -0.0255 -0.0153 0.1014 0.3169 -0.0026 0.0756 -0.0799 -0.0113 -0.1452 -0.0979 -0.1420 0.1830 0.1466 -0.1084 0.3676 -0.2071 0.2193 0.5936 -0.2120 0.0944 -0.0187 0.0407 0.0860 -0.0374 0.0114 -0.0454 -0.0751 185. (0.00030) RY*( 7) C 4 s( 10.19%)p 0.99( 10.04%)d 7.61( 77.55%) f 0.22( 2.22%) 0.0000 0.0085 0.3168 -0.0378 0.0018 -0.0098 -0.0551 -0.1565 0.0123 -0.0638 -0.0973 -0.0150 -0.2351 -0.0596 -0.0558 -0.0146 -0.1399 0.2253 0.0212 0.0772 -0.2161 -0.2931 -0.7322 0.1634 -0.0191 -0.0403 0.0498 0.0219 0.1227 -0.0211 -0.0420 186. (0.00024) RY*( 8) C 4 s( 3.94%)p10.18( 40.07%)d13.70( 53.92%) f 0.53( 2.08%) 0.0000 -0.0105 0.1473 -0.1310 -0.0199 0.0007 0.1510 0.1259 -0.0007 0.1543 0.5644 -0.0067 -0.1253 0.0624 -0.5655 0.0870 -0.3585 0.1255 -0.0242 0.0453 -0.1897 -0.0079 0.1655 -0.0395 -0.0152 -0.0280 0.0352 -0.0136 -0.0858 0.0860 0.0596 187. (0.00020) RY*( 9) C 4 s( 4.63%)p10.22( 47.28%)d 9.35( 43.26%) f 1.04( 4.83%) 0.0000 -0.0110 0.1936 -0.0915 0.0170 0.0062 -0.1505 0.4225 0.0012 -0.0251 -0.4680 -0.0088 0.0683 -0.2173 -0.3665 -0.0363 -0.0827 -0.1256 0.0307 0.1987 0.1726 -0.4098 0.1887 -0.0231 -0.0790 0.0932 -0.1126 0.0225 -0.0829 -0.0586 -0.0994 188. (0.00011) RY*(10) C 4 s( 7.74%)p 2.40( 18.61%)d 8.21( 63.51%) f 1.31( 10.14%) 0.0000 -0.0095 0.0841 0.2635 -0.0285 -0.0201 -0.0257 0.1490 0.0051 -0.1390 0.2192 0.0031 -0.0456 0.3055 -0.1149 -0.3006 0.3447 0.2357 0.1719 -0.2958 0.3165 -0.3399 -0.0181 -0.1551 0.1270 -0.2251 0.1192 0.0455 -0.0743 -0.0133 -0.1123 189. (0.00007) RY*(11) C 4 s( 43.79%)p 0.33( 14.46%)d 0.66( 28.89%) f 0.29( 12.87%) 190. (0.00007) RY*(12) C 4 s( 2.91%)p 3.30( 9.63%)d27.35( 79.66%) f 2.68( 7.80%) 191. (0.00005) RY*(13) C 4 s( 0.85%)p19.65( 16.77%)d88.91( 75.89%) f 7.61( 6.49%) 192. (0.00005) RY*(14) C 4 s( 1.02%)p51.66( 52.45%)d38.63( 39.22%) f 7.20( 7.31%) 193. (0.00002) RY*(15) C 4 s( 27.45%)p 1.64( 45.03%)d 0.62( 17.08%) f 0.38( 10.44%) 194. (0.00003) RY*(16) C 4 s( 1.80%)p 5.81( 10.46%)d38.46( 69.18%) f10.32( 18.56%) 195. (0.00000) RY*(17) C 4 s( 96.94%)p 0.01( 1.22%)d 0.02( 1.54%) f 0.00( 0.30%) 196. (0.00000) RY*(18) C 4 s( 0.93%)p 4.73( 4.39%)d99.99( 93.55%) f 1.22( 1.13%) 197. (0.00001) RY*(19) C 4 s( 4.67%)p 0.36( 1.68%)d19.86( 92.79%) f 0.18( 0.85%) 198. (0.00000) RY*(20) C 4 s( 4.58%)p 0.38( 1.75%)d 1.31( 5.98%) f19.14( 87.69%) 199. (0.00001) RY*(21) C 4 s( 1.82%)p 2.85( 5.19%)d 7.01( 12.76%) f44.08( 80.23%) 200. (0.00001) RY*(22) C 4 s( 0.12%)p15.90( 1.95%)d72.05( 8.83%) f99.99( 89.10%) 201. (0.00000) RY*(23) C 4 s( 0.10%)p32.50( 3.18%)d19.65( 1.92%) f99.99( 94.79%) 202. (0.00000) RY*(24) C 4 s( 6.32%)p 1.56( 9.87%)d 0.88( 5.56%) f12.37( 78.25%) 203. (0.00000) RY*(25) C 4 s( 0.08%)p49.21( 3.70%)d48.31( 3.63%) f99.99( 92.60%) 204. (0.00001) RY*(26) C 4 s( 0.05%)p99.99( 6.75%)d99.99( 7.36%) f99.99( 85.84%) 205. (0.00516) RY*( 1) C 5 s( 1.94%)p43.10( 83.53%)d 7.42( 14.39%) f 0.07( 0.14%) 0.0000 0.0059 0.1364 0.0265 0.0057 -0.0021 -0.1221 0.0242 0.0049 0.1875 -0.0081 -0.0240 -0.8836 -0.0567 -0.0360 0.1260 0.0303 0.0852 -0.0277 -0.0755 0.0080 -0.0351 -0.1509 0.2967 0.0239 -0.0221 0.0158 0.0018 0.0034 0.0025 0.0077 206. (0.00196) RY*( 2) C 5 s( 0.24%)p99.99( 93.37%)d25.44( 6.18%) f 0.87( 0.21%) 0.0000 -0.0016 -0.0144 0.0470 0.0028 0.0253 -0.6938 -0.2229 -0.0220 0.5731 0.1714 -0.0115 0.1716 0.1187 0.0028 -0.0204 -0.1225 0.1118 0.1031 -0.1023 0.0100 0.0157 0.0895 -0.0665 -0.0120 0.0186 -0.0186 0.0106 -0.0068 0.0177 0.0282 207. (0.00134) RY*( 3) C 5 s( 0.18%)p99.99( 82.82%)d92.01( 16.35%) f 3.63( 0.64%) 0.0000 0.0002 0.0416 0.0044 0.0051 0.0094 0.5792 -0.1232 0.0130 0.6794 -0.1148 0.0008 0.0496 0.0071 0.0187 -0.0255 -0.2005 0.0848 -0.2788 0.1173 -0.1468 0.0338 0.0139 -0.0282 -0.0047 0.0109 0.0412 0.0429 0.0122 -0.0449 0.0246 208. (0.00089) RY*( 4) C 5 s( 65.80%)p 0.03( 1.91%)d 0.48( 31.66%) f 0.01( 0.63%) 0.0000 -0.0072 0.8082 -0.0664 0.0157 0.0115 -0.0857 -0.0536 -0.0089 0.0158 0.0703 0.0045 0.0395 -0.0442 -0.0768 0.0020 0.3335 -0.2143 -0.2265 0.1848 -0.0055 -0.0536 0.1940 -0.1660 -0.0046 -0.0544 0.0341 0.0078 -0.0110 0.0277 0.0342 209. (0.00063) RY*( 5) C 5 s( 2.89%)p 3.48( 10.06%)d29.30( 84.64%) f 0.84( 2.41%) 0.0000 -0.0097 0.1620 -0.0393 0.0318 -0.0237 0.1180 0.0073 0.0162 -0.1230 -0.0562 0.0042 -0.2544 0.0524 0.1034 -0.1503 -0.2837 0.3469 0.1937 -0.2843 0.0810 0.0708 0.5269 -0.4525 -0.1396 0.0398 -0.0196 -0.0083 -0.0057 -0.0257 -0.0435 210. (0.00032) RY*( 6) C 5 s( 1.80%)p 2.72( 4.89%)d51.44( 92.61%) f 0.39( 0.70%) 0.0000 0.0000 0.0958 0.0937 -0.0065 -0.0002 -0.0564 0.0760 -0.0084 0.0091 -0.1727 0.0019 0.0562 -0.0828 0.0541 0.1862 -0.1432 -0.1503 -0.1944 -0.1306 0.4565 0.7590 -0.0655 0.0410 0.0070 0.0255 -0.0410 0.0598 0.0190 -0.0212 -0.0153 211. (0.00019) RY*( 7) C 5 s( 3.39%)p12.48( 42.38%)d14.84( 50.38%) f 1.13( 3.84%) 0.0000 0.0070 -0.1140 0.1423 0.0254 -0.0117 0.0757 -0.6126 0.0144 -0.0980 0.1328 -0.0162 -0.1199 0.0235 0.6078 -0.1730 0.2003 -0.2033 -0.0168 -0.0321 -0.0225 0.1202 0.0723 0.0388 0.0413 -0.1252 0.1400 0.0273 -0.0111 -0.0190 -0.0153 212. (0.00017) RY*( 8) C 5 s( 4.77%)p11.78( 56.17%)d 6.97( 33.23%) f 1.22( 5.83%) 0.0000 -0.0009 0.1957 -0.0702 -0.0670 -0.0128 0.2057 -0.4158 0.0056 -0.1794 0.5322 0.0205 0.0351 0.1710 -0.3506 0.1263 -0.2940 0.1455 0.1066 -0.0615 0.1154 0.0699 -0.2204 0.0621 0.2165 -0.0241 -0.0203 -0.0120 0.0904 0.0416 0.0190 213. (0.00013) RY*( 9) C 5 s( 19.44%)p 1.32( 25.76%)d 2.66( 51.80%) f 0.15( 2.99%) 0.0000 0.0095 0.3869 0.2029 -0.0592 0.0021 0.0129 -0.0701 0.0030 0.0199 -0.3251 0.0087 0.1605 -0.3472 0.2010 -0.2423 -0.1665 0.1077 0.3417 -0.1928 0.0607 -0.1829 -0.4300 0.0602 0.1217 0.1039 -0.0207 -0.0317 0.0502 -0.0102 -0.0165 214. (0.00006) RY*(10) C 5 s( 14.68%)p 1.00( 14.62%)d 4.51( 66.25%) f 0.30( 4.46%) 215. (0.00006) RY*(11) C 5 s( 17.21%)p 0.78( 13.45%)d 3.95( 67.90%) f 0.08( 1.44%) 216. (0.00003) RY*(12) C 5 s( 27.20%)p 0.81( 21.93%)d 0.86( 23.50%) f 1.01( 27.36%) 217. (0.00002) RY*(13) C 5 s( 1.58%)p34.41( 54.23%)d19.27( 30.37%) f 8.77( 13.82%) 218. (0.00001) RY*(14) C 5 s( 4.22%)p 1.75( 7.37%)d20.85( 88.03%) f 0.09( 0.38%) 219. (0.00002) RY*(15) C 5 s( 5.85%)p 2.61( 15.24%)d12.11( 70.83%) f 1.38( 8.08%) 220. (0.00002) RY*(16) C 5 s( 7.01%)p 1.34( 9.37%)d 8.83( 61.90%) f 3.10( 21.73%) 221. (0.00000) RY*(17) C 5 s( 92.02%)p 0.00( 0.38%)d 0.08( 6.99%) f 0.01( 0.60%) 222. (0.00000) RY*(18) C 5 s( 10.89%)p 0.28( 3.04%)d 7.80( 84.99%) f 0.10( 1.08%) 223. (0.00001) RY*(19) C 5 s( 1.07%)p27.52( 29.36%)d65.08( 69.42%) f 0.14( 0.15%) 224. (0.00001) RY*(20) C 5 s( 3.89%)p 1.59( 6.17%)d 1.89( 7.37%) f21.23( 82.57%) 225. (0.00000) RY*(21) C 5 s( 7.74%)p 1.07( 8.28%)d 1.60( 12.36%) f 9.25( 71.61%) 226. (0.00000) RY*(22) C 5 s( 1.39%)p 4.67( 6.48%)d 8.66( 12.04%) f57.63( 80.09%) 227. (0.00000) RY*(23) C 5 s( 0.22%)p10.82( 2.40%)d 6.84( 1.52%) f99.99( 95.85%) 228. (0.00000) RY*(24) C 5 s( 2.28%)p 1.38( 3.13%)d 1.96( 4.46%) f39.58( 90.13%) 229. (0.00000) RY*(25) C 5 s( 0.35%)p 3.07( 1.06%)d14.36( 4.97%) f99.99( 93.62%) 230. (0.00000) RY*(26) C 5 s( 2.02%)p 1.45( 2.93%)d 2.73( 5.51%) f44.43( 89.55%) 231. (0.00532) RY*( 1) C 6 s( 2.05%)p40.72( 83.62%)d 6.92( 14.20%) f 0.06( 0.13%) 0.0000 0.0057 0.1417 0.0202 0.0045 -0.0115 -0.4674 0.0079 0.0091 0.3942 0.0069 0.0202 0.6778 0.0465 -0.0281 0.0183 0.0915 -0.2578 -0.0641 0.1981 -0.0030 0.0056 -0.1210 0.0895 -0.0313 0.0100 -0.0089 -0.0012 -0.0023 0.0068 0.0098 232. (0.00196) RY*( 2) C 6 s( 0.21%)p99.99( 92.44%)d33.40( 7.16%) f 0.89( 0.19%) 0.0000 -0.0031 0.0192 0.0419 0.0033 0.0178 -0.5709 -0.1442 -0.0145 0.4204 0.1322 0.0245 -0.5750 -0.2274 0.0543 -0.0632 -0.0032 0.0155 -0.0173 0.0357 -0.0260 0.0522 0.1908 -0.1517 0.0194 -0.0181 0.0087 -0.0027 0.0269 0.0125 0.0155 233. (0.00137) RY*( 3) C 6 s( 1.94%)p42.34( 82.28%)d 7.82( 15.20%) f 0.30( 0.58%) 0.0000 -0.0023 0.1392 0.0065 0.0044 -0.0078 -0.5445 0.0264 -0.0072 -0.7157 0.1075 -0.0012 0.0365 -0.0182 0.0498 0.0002 -0.1849 0.1074 -0.1458 0.0817 0.2654 -0.0682 -0.0220 0.0163 -0.0137 0.0019 0.0025 0.0674 0.0232 0.0206 -0.0080 234. (0.00097) RY*( 4) C 6 s( 60.09%)p 0.05( 2.75%)d 0.60( 36.27%) f 0.01( 0.88%) 0.0000 -0.0048 0.7732 -0.0536 0.0146 0.0108 0.0433 -0.0859 -0.0085 0.1061 0.0351 0.0037 -0.0744 0.0072 -0.2433 0.1404 -0.2792 0.1713 0.2416 -0.2217 -0.0760 -0.0263 -0.2107 0.1348 -0.0773 -0.0247 0.0103 -0.0065 -0.0127 0.0250 0.0363 235. (0.00071) RY*( 5) C 6 s( 5.90%)p 1.85( 10.92%)d13.75( 81.15%) f 0.34( 2.03%) 0.0000 -0.0104 0.2322 -0.0629 0.0323 -0.0165 0.0702 -0.0262 0.0191 -0.0165 -0.0688 -0.0197 0.3108 -0.0307 0.1582 -0.1960 -0.1206 0.1660 0.2020 -0.0131 0.0272 0.1476 0.5923 -0.5400 0.0813 -0.0762 0.0584 0.0074 -0.0506 -0.0314 -0.0298 236. (0.00029) RY*( 6) C 6 s( 1.37%)p 4.85( 6.65%)d66.46( 91.21%) f 0.56( 0.77%) 0.0000 0.0052 0.0882 0.0758 -0.0130 0.0040 0.0446 -0.2191 0.0072 -0.0007 -0.0825 0.0003 -0.0547 0.0815 0.2384 0.1223 0.3074 0.3116 0.2798 0.4229 0.2988 0.5065 -0.1122 0.1821 -0.0317 0.0265 -0.0573 -0.0488 0.0038 -0.0162 -0.0035 237. (0.00017) RY*( 7) C 6 s( 16.30%)p 1.02( 16.56%)d 3.86( 62.86%) f 0.26( 4.28%) 0.0000 -0.0023 0.3620 -0.1579 -0.0834 0.0112 0.1760 0.0909 -0.0112 -0.0496 0.3264 -0.0200 -0.1063 0.0737 -0.2997 0.0320 0.4983 -0.1332 -0.4039 0.2051 0.1108 0.0025 0.1476 -0.1801 0.1007 0.1345 -0.0676 0.0010 0.0707 0.0688 0.0171 238. (0.00017) RY*( 8) C 6 s( 17.81%)p 2.18( 38.88%)d 2.35( 41.83%) f 0.08( 1.48%) 0.0000 0.0078 0.3013 0.2950 -0.0175 0.0005 -0.0285 -0.3078 0.0024 -0.1130 -0.4100 -0.0059 -0.1231 0.3118 0.3532 -0.2826 0.2118 -0.2090 -0.1950 -0.0834 -0.2285 -0.1635 -0.0341 0.0036 0.0625 0.0524 -0.0302 -0.0761 -0.0052 -0.0344 -0.0143 239. (0.00017) RY*( 9) C 6 s( 0.06%)p99.99( 85.35%)d99.99( 9.73%) f87.13( 4.87%) 0.0000 -0.0050 0.0025 -0.0037 0.0227 0.0145 -0.1553 0.5662 -0.0107 0.1402 -0.4116 0.0117 -0.1786 0.5361 -0.1855 0.0703 -0.0471 0.1043 0.0202 0.0547 0.1905 0.0043 0.0633 -0.0342 0.1618 -0.1114 0.0670 0.0184 0.0220 0.0237 -0.0647 240. (0.00006) RY*(10) C 6 s( 13.20%)p 0.50( 6.63%)d 5.66( 74.72%) f 0.41( 5.46%) 241. (0.00006) RY*(11) C 6 s( 3.33%)p11.73( 39.09%)d15.35( 51.15%) f 1.93( 6.43%) 242. (0.00003) RY*(12) C 6 s( 1.35%)p11.87( 15.96%)d55.53( 74.70%) f 5.94( 7.99%) 243. (0.00003) RY*(13) C 6 s( 44.22%)p 0.27( 12.06%)d 0.68( 30.14%) f 0.31( 13.57%) 244. (0.00003) RY*(14) C 6 s( 4.91%)p 2.39( 11.73%)d 4.39( 21.54%) f12.60( 61.83%) 245. (0.00002) RY*(15) C 6 s( 5.48%)p 6.74( 36.89%)d 5.91( 32.36%) f 4.61( 25.27%) 246. (0.00000) RY*(16) C 6 s( 97.73%)p 0.01( 0.50%)d 0.02( 1.52%) f 0.00( 0.25%) 247. (0.00000) RY*(17) C 6 s( 0.08%)p34.34( 2.85%)d99.99( 96.80%) f 3.15( 0.26%) 248. (0.00000) RY*(18) C 6 s( 14.30%)p 0.08( 1.12%)d 5.84( 83.52%) f 0.07( 1.06%) 249. (0.00001) RY*(19) C 6 s( 1.09%)p15.88( 17.28%)d72.71( 79.13%) f 2.30( 2.50%) 250. (0.00001) RY*(20) C 6 s( 4.73%)p 2.08( 9.82%)d 8.27( 39.10%) f 9.81( 46.36%) 251. (0.00000) RY*(21) C 6 s( 0.47%)p14.57( 6.83%)d29.27( 13.73%) f99.99( 78.97%) 252. (0.00000) RY*(22) C 6 s( 0.01%)p82.54( 1.05%)d99.99( 3.78%) f99.99( 95.15%) 253. (0.00000) RY*(23) C 6 s( 0.18%)p 3.50( 0.62%)d10.23( 1.82%) f99.99( 97.38%) 254. (0.00000) RY*(24) C 6 s( 1.56%)p 9.14( 14.27%)d14.22( 22.20%) f39.70( 61.96%) 255. (0.00000) RY*(25) C 6 s( 0.72%)p 3.22( 2.33%)d 6.58( 4.76%) f99.99( 92.18%) 256. (0.00000) RY*(26) C 6 s( 0.96%)p 1.94( 1.87%)d 9.41( 9.06%) f91.44( 88.10%) 257. (0.00524) RY*( 1) C 7 s( 3.41%)p23.85( 81.23%)d 4.49( 15.29%) f 0.02( 0.07%) 0.0000 0.0066 0.1783 0.0471 0.0024 -0.0189 -0.6583 -0.0232 0.0146 0.5723 0.0420 -0.0058 -0.2201 -0.0070 0.1579 -0.1850 -0.0669 0.1224 0.0511 -0.0908 -0.0400 0.0406 0.0877 -0.2291 0.0017 0.0043 -0.0036 0.0019 -0.0078 -0.0114 -0.0227 258. (0.00235) RY*( 2) C 7 s( 0.01%)p99.99( 75.21%)d99.99( 24.28%) f40.11( 0.50%) 0.0000 0.0000 -0.0078 0.0079 0.0004 0.0052 -0.1893 -0.0503 -0.0037 0.0884 0.0423 -0.0253 0.7869 0.2902 0.0914 -0.0573 0.2963 -0.1869 -0.2302 0.1289 -0.0124 0.0193 0.1665 -0.1028 0.0292 -0.0336 0.0265 -0.0116 0.0434 -0.0088 -0.0134 259. (0.00122) RY*( 3) C 7 s( 0.15%)p99.99( 83.80%)d99.99( 15.48%) f 3.66( 0.56%) 0.0000 -0.0028 0.0321 0.0219 0.0025 -0.0094 -0.5650 0.1216 -0.0089 -0.6873 0.1169 0.0067 -0.1303 0.0274 0.0384 -0.0095 0.0980 -0.0783 -0.0131 -0.0263 0.3604 -0.0727 0.0315 -0.0224 0.0004 0.0322 0.0536 -0.0304 -0.0029 -0.0272 0.0023 260. (0.00088) RY*( 4) C 7 s( 27.88%)p 0.64( 17.72%)d 1.87( 52.23%) f 0.08( 2.17%) 0.0000 -0.0056 0.5235 -0.0665 0.0183 -0.0015 0.1268 -0.0798 0.0047 0.0492 0.0252 0.0306 -0.3871 0.0287 -0.1090 0.0656 0.3789 -0.3399 -0.4102 0.2653 -0.0369 0.0298 0.0613 -0.0486 0.0484 -0.0332 0.0217 -0.0156 0.1305 -0.0137 -0.0176 261. (0.00082) RY*( 5) C 7 s( 41.58%)p 0.34( 14.09%)d 1.03( 42.74%) f 0.04( 1.59%) 0.0000 -0.0068 0.6405 -0.0714 0.0197 0.0086 -0.1215 -0.0973 -0.0062 0.0283 0.0671 -0.0252 0.3231 -0.0790 -0.3218 0.2349 -0.1619 0.1482 0.1617 -0.1095 0.0945 -0.0662 -0.3183 0.2603 0.0055 0.0668 -0.0626 0.0059 -0.0685 0.0193 0.0491 262. (0.00033) RY*( 6) C 7 s( 0.01%)p99.99( 2.17%)d99.99( 97.39%) f42.81( 0.43%) 0.0000 0.0023 0.0092 0.0002 0.0031 -0.0064 -0.0074 -0.1309 -0.0020 -0.0299 -0.0269 0.0008 -0.0294 0.0441 0.0791 -0.1143 0.2814 0.4926 0.2966 0.6859 0.0079 -0.2596 -0.0748 0.0359 0.0285 -0.0009 0.0024 0.0421 0.0379 -0.0153 -0.0066 263. (0.00020) RY*( 7) C 7 s( 11.27%)p 1.77( 19.99%)d 5.79( 65.29%) f 0.31( 3.45%) 0.0000 -0.0044 0.2956 -0.1470 -0.0610 0.0159 0.1806 0.2725 -0.0178 -0.1179 0.2215 0.0100 0.0259 0.1694 -0.0966 0.0071 -0.2519 0.2675 0.0811 0.0367 -0.0601 0.0300 0.6735 -0.2061 -0.1163 -0.0383 0.0724 0.0133 -0.1009 -0.0539 -0.0310 264. (0.00018) RY*( 8) C 7 s( 15.96%)p 1.16( 18.44%)d 4.02( 64.14%) f 0.09( 1.47%) 0.0000 0.0149 0.3859 0.0694 -0.0751 0.0041 0.1950 -0.2810 -0.0021 -0.2267 -0.0671 0.0009 0.0718 -0.0795 0.7031 -0.2943 -0.0983 -0.0514 0.1033 -0.1532 -0.0825 0.0171 -0.0628 -0.0541 -0.0410 -0.0386 0.0283 0.0220 -0.0368 0.0120 -0.0933 265. (0.00015) RY*( 9) C 7 s( 0.17%)p99.99( 71.34%)d99.99( 18.19%) f60.33( 10.30%) 0.0000 -0.0014 0.0377 -0.0145 -0.0085 0.0080 -0.0320 0.2513 -0.0065 0.0046 -0.0748 -0.0239 0.2086 -0.7742 -0.0613 -0.0909 -0.1158 -0.2019 0.0811 0.2598 0.0211 0.0158 0.0639 -0.1919 0.1801 -0.1774 0.1427 -0.0123 0.1183 -0.0432 -0.0524 266. (0.00004) RY*(10) C 7 s( 0.19%)p99.99( 19.56%)d99.99( 77.51%) f14.51( 2.75%) 267. (0.00004) RY*(11) C 7 s( 5.61%)p10.85( 60.89%)d 5.72( 32.11%) f 0.25( 1.38%) 268. (0.00004) RY*(12) C 7 s( 60.43%)p 0.04( 2.62%)d 0.41( 25.00%) f 0.20( 11.94%) 269. (0.00003) RY*(13) C 7 s( 0.09%)p99.99( 16.30%)d99.99( 80.69%) f32.78( 2.92%) 270. (0.00000) RY*(14) C 7 s( 1.59%)p 6.79( 10.80%)d54.84( 87.25%) f 0.23( 0.37%) 271. (0.00001) RY*(15) C 7 s( 3.79%)p18.46( 70.06%)d 5.06( 19.20%) f 1.83( 6.95%) 272. (0.00001) RY*(16) C 7 s( 0.04%)p99.99( 12.59%)d99.99( 87.33%) f 0.81( 0.03%) 273. (0.00000) RY*(17) C 7 s( 0.05%)p25.06( 1.32%)d99.99( 98.61%) f 0.44( 0.02%) 274. (0.00000) RY*(18) C 7 s( 98.37%)p 0.01( 0.55%)d 0.01( 1.02%) f 0.00( 0.06%) 275. (0.00000) RY*(19) C 7 s( 19.05%)p 0.28( 5.36%)d 3.96( 75.52%) f 0.00( 0.07%) 276. (0.00000) RY*(20) C 7 s( 4.22%)p 0.77( 3.25%)d 1.03( 4.37%) f20.90( 88.17%) 277. (0.00000) RY*(21) C 7 s( 2.44%)p 1.18( 2.88%)d 1.68( 4.08%) f37.20( 90.60%) 278. (0.00000) RY*(22) C 7 s( 1.74%)p 2.06( 3.59%)d 1.33( 2.32%) f52.92( 92.35%) 279. (0.00000) RY*(23) C 7 s( 0.24%)p 5.84( 1.42%)d 9.93( 2.41%) f99.99( 95.94%) 280. (0.00000) RY*(24) C 7 s( 0.42%)p 5.08( 2.14%)d 9.85( 4.16%) f99.99( 93.28%) 281. (0.00000) RY*(25) C 7 s( 0.60%)p 3.84( 2.32%)d 1.39( 0.84%) f99.99( 96.24%) 282. (0.00000) RY*(26) C 7 s( 0.73%)p 0.95( 0.69%)d 3.08( 2.24%) f99.99( 96.34%) 283. (0.00504) RY*( 1) O 8 s( 95.13%)p 0.05( 4.50%)d 0.00( 0.36%) f 0.00( 0.01%) 0.0000 -0.0012 0.9748 -0.0338 -0.0041 0.0052 0.0878 0.0255 0.0085 0.1394 0.0370 -0.0312 0.0825 -0.0889 -0.0035 -0.0259 -0.0023 -0.0156 -0.0305 -0.0311 0.0004 0.0255 -0.0016 0.0100 -0.0014 0.0039 0.0060 -0.0016 -0.0015 0.0050 -0.0073 284. (0.00190) RY*( 2) O 8 s( 2.16%)p42.93( 92.53%)d 2.26( 4.87%) f 0.20( 0.44%) 0.0000 -0.0049 0.1114 -0.0954 -0.0007 0.0057 -0.2903 0.0475 0.0114 -0.2216 0.1783 0.0019 -0.8681 -0.0650 0.0570 -0.0252 -0.0080 -0.0235 0.0601 -0.0731 -0.0069 -0.0013 -0.1727 0.0736 0.0369 0.0135 0.0236 0.0282 -0.0277 0.0263 0.0058 285. (0.00112) RY*( 3) O 8 s( 0.07%)p99.99( 96.95%)d37.58( 2.64%) f 4.74( 0.33%) 0.0000 -0.0001 0.0137 0.0227 0.0002 -0.0064 -0.8763 -0.1670 0.0050 0.3587 0.0678 0.0037 0.2004 0.0186 0.0020 -0.0206 0.1294 -0.0062 -0.0546 0.0173 -0.0724 -0.0196 -0.0121 -0.0132 -0.0030 0.0142 0.0109 -0.0359 -0.0189 0.0084 -0.0359 286. (0.00075) RY*( 4) O 8 s( 3.09%)p28.44( 87.82%)d 2.92( 9.00%) f 0.03( 0.09%) 0.0000 0.0095 -0.0937 0.1483 -0.0023 -0.0074 0.2136 -0.0953 -0.0127 0.7923 -0.2330 -0.0049 -0.3686 -0.0730 -0.1748 -0.0020 -0.0338 -0.0047 0.0280 -0.0543 0.2131 -0.0030 0.0812 0.0504 -0.0220 -0.0064 0.0092 0.0088 -0.0053 -0.0083 -0.0120 287. (0.00014) RY*( 5) O 8 s( 3.25%)p 0.58( 1.89%)d28.84( 93.62%) f 0.38( 1.24%) 0.0000 -0.0011 -0.0070 0.1800 -0.0010 -0.0150 0.1160 0.0060 0.0014 -0.0494 0.0052 0.0120 0.0155 -0.0484 -0.4045 0.0747 0.7443 -0.1578 -0.0627 0.0255 -0.1243 0.0033 -0.3896 0.1277 0.0048 0.0622 0.0373 0.0003 -0.0548 0.0646 -0.0014 288. (0.00012) RY*( 6) O 8 s( 27.18%)p 0.88( 23.87%)d 1.70( 46.20%) f 0.10( 2.75%) 0.0000 0.0002 0.0296 0.5203 -0.0133 0.0081 -0.0104 0.0226 -0.0119 -0.0662 0.4306 -0.0013 0.0421 0.2152 0.1518 -0.0116 0.1101 0.0679 0.0896 -0.0245 0.6421 0.0058 0.0308 -0.0132 -0.0645 0.0281 0.0278 0.0271 0.0815 0.0714 -0.0966 289. (0.00011) RY*( 7) O 8 s( 20.89%)p 0.20( 4.18%)d 3.49( 72.96%) f 0.09( 1.97%) 0.0000 -0.0007 0.0205 0.4566 0.0045 0.0087 -0.0021 -0.1047 0.0109 -0.0145 -0.1529 0.0023 0.0293 0.0784 0.0672 0.0814 -0.4281 -0.0672 -0.2846 -0.1795 -0.1655 -0.1310 -0.6041 -0.0887 0.0156 0.0282 0.0562 0.0103 0.0486 -0.1132 -0.0165 290. (0.00008) RY*( 8) O 8 s( 11.73%)p 0.70( 8.26%)d 6.54( 76.75%) f 0.28( 3.26%) 291. (0.00008) RY*( 9) O 8 s( 2.28%)p31.38( 71.45%)d11.06( 25.17%) f 0.48( 1.10%) 292. (0.00003) RY*(10) O 8 s( 9.44%)p 2.69( 25.37%)d 6.30( 59.51%) f 0.60( 5.68%) 293. (0.00003) RY*(11) O 8 s( 1.53%)p 8.62( 13.23%)d54.77( 84.06%) f 0.76( 1.17%) 294. (0.00000) RY*(12) O 8 s( 99.96%)p 0.00( 0.01%)d 0.00( 0.02%) f 0.00( 0.00%) 295. (0.00000) RY*(13) O 8 s( 0.01%)p43.07( 0.45%)d99.99( 99.47%) f 6.80( 0.07%) 296. (0.00001) RY*(14) O 8 s( 16.90%)p 3.90( 65.83%)d 1.02( 17.18%) f 0.01( 0.09%) 297. (0.00000) RY*(15) O 8 s( 0.25%)p 3.63( 0.91%)d99.99( 98.72%) f 0.48( 0.12%) 298. (0.00001) RY*(16) O 8 s( 2.36%)p41.14( 96.95%)d 0.28( 0.66%) f 0.02( 0.04%) 299. (0.00001) RY*(17) O 8 s( 0.17%)p 5.60( 0.95%)d99.99( 98.75%) f 0.81( 0.14%) 300. (0.00001) RY*(18) O 8 s( 0.14%)p 5.09( 0.69%)d99.99( 99.10%) f 0.52( 0.07%) 301. (0.00000) RY*(19) O 8 s( 0.10%)p 9.10( 0.87%)d99.99( 99.03%) f 0.06( 0.01%) 302. (0.00000) RY*(20) O 8 s( 0.37%)p 0.87( 0.32%)d 1.53( 0.57%) f99.99( 98.73%) 303. (0.00000) RY*(21) O 8 s( 0.68%)p 0.46( 0.31%)d 1.93( 1.30%) f99.99( 97.71%) 304. (0.00000) RY*(22) O 8 s( 0.62%)p 0.62( 0.38%)d 1.37( 0.85%) f99.99( 98.14%) 305. (0.00000) RY*(23) O 8 s( 0.09%)p 7.52( 0.67%)d19.03( 1.70%) f99.99( 97.53%) 306. (0.00000) RY*(24) O 8 s( 1.00%)p 0.96( 0.97%)d 1.09( 1.09%) f96.53( 96.94%) 307. (0.00000) RY*(25) O 8 s( 0.52%)p 1.54( 0.80%)d 5.26( 2.74%) f99.99( 95.94%) 308. (0.00000) RY*(26) O 8 s( 0.02%)p 7.45( 0.15%)d99.99( 3.46%) f99.99( 96.37%) 309. (0.00944) RY*( 1)Si 9 s( 5.99%)p 0.55( 3.28%)d13.81( 82.72%) f 1.34( 8.01%) 0.0000 0.0000 -0.0006 0.2427 -0.0314 0.0000 -0.0603 0.0344 0.1056 0.0563 0.0000 0.0119 0.0197 -0.0904 -0.0425 0.0000 -0.0260 -0.0201 -0.0450 0.0064 -0.3210 0.0084 -0.1250 -0.2760 -0.2441 0.1000 -0.7361 -0.0069 -0.1413 0.0301 0.0056 0.0889 -0.1057 0.1711 0.0380 0.1394 -0.1037 310. (0.00791) RY*( 2)Si 9 s( 5.86%)p 0.67( 3.91%)d14.34( 84.06%) f 1.05( 6.17%) 0.0000 0.0000 0.0001 0.2408 0.0252 0.0000 -0.0068 0.0457 -0.1229 -0.0280 0.0000 -0.0314 -0.0016 -0.1186 -0.0119 0.0000 -0.0665 0.0030 0.0009 0.0386 0.3011 -0.1306 -0.3550 0.0918 -0.6392 -0.0870 0.2145 0.0816 -0.3266 -0.1515 0.0982 -0.0362 0.0218 -0.0494 -0.1430 0.1364 0.0935 311. (0.00524) RY*( 3)Si 9 s( 3.74%)p17.96( 67.12%)d 6.87( 25.69%) f 0.92( 3.45%) 0.0000 0.0000 -0.0158 0.1901 0.0315 0.0000 -0.0407 0.3904 -0.0289 0.0197 0.0000 -0.0641 0.6729 0.0749 0.0234 0.0000 0.0089 -0.2047 -0.1041 -0.0047 0.3110 -0.0632 0.1620 0.1094 0.1981 0.1083 -0.1346 0.0419 -0.2156 0.0259 -0.1664 -0.0019 0.0597 0.0102 0.0135 -0.0309 0.0445 312. (0.00211) RY*( 4)Si 9 s( 0.04%)p99.99( 11.60%)d99.99( 82.65%) f99.99( 5.71%) 0.0000 0.0000 -0.0081 0.0096 0.0163 0.0000 0.0223 -0.0760 0.2029 -0.0417 0.0000 -0.0195 0.1524 0.0527 0.0258 0.0000 0.0452 -0.0180 0.1913 -0.0280 0.3829 -0.1556 -0.2529 -0.0820 -0.1716 0.0311 -0.2088 -0.2524 0.6597 0.1097 -0.0248 -0.0294 0.1481 -0.0139 -0.1363 -0.1206 0.0199 313. (0.00183) RY*( 5)Si 9 s( 4.86%)p 9.35( 45.44%)d 8.96( 43.56%) f 1.26( 6.14%) 0.0000 0.0000 -0.0090 0.1568 0.1547 0.0000 0.0312 -0.1084 0.0924 -0.0548 0.0000 0.0375 0.3973 0.2370 -0.0934 0.0000 -0.0148 -0.3198 0.3212 0.0184 -0.5096 -0.0201 -0.2033 -0.0453 -0.0234 0.0585 0.3097 0.1301 0.1233 -0.0083 0.1944 0.0137 -0.0873 -0.0583 -0.0524 0.0911 -0.0367 314. (0.00124) RY*( 6)Si 9 s( 1.96%)p33.00( 64.74%)d15.98( 31.34%) f 1.00( 1.95%) 0.0000 0.0000 0.0071 0.1396 0.0087 0.0000 -0.0227 -0.1885 0.0416 0.0425 0.0000 0.0175 0.2963 0.2345 -0.0645 0.0000 0.0173 0.6768 -0.0008 -0.0470 -0.0318 0.0320 0.4178 0.0906 -0.2887 -0.0260 0.0318 0.1649 0.1279 0.0066 0.0297 0.0919 -0.0725 0.0488 0.0115 0.0481 -0.0118 315. (0.00118) RY*( 7)Si 9 s( 6.00%)p11.94( 71.72%)d 3.25( 19.49%) f 0.47( 2.79%) 0.0000 0.0000 0.0029 0.2083 -0.1290 0.0000 -0.0003 -0.5695 0.3640 -0.0212 0.0000 -0.0146 0.2198 -0.3253 0.0201 0.0000 -0.0151 0.0656 -0.3133 0.0496 0.0085 -0.0817 -0.1728 0.1766 0.2727 -0.0956 0.0192 -0.1494 -0.1445 -0.0003 0.0585 0.0291 0.0000 -0.1467 0.0097 0.0377 0.0252 316. (0.00064) RY*( 8)Si 9 s( 35.67%)p 1.24( 44.32%)d 0.36( 12.79%) f 0.20( 7.23%) 0.0000 0.0000 0.0003 0.5529 0.2258 0.0000 -0.0009 0.3531 0.3994 -0.0557 0.0000 0.0008 -0.3639 0.1043 0.0378 0.0000 0.0011 0.0726 -0.0758 0.0109 -0.0271 -0.1585 0.0662 0.1436 0.0832 0.1291 0.1504 -0.1140 0.1110 -0.0742 -0.0135 -0.0112 0.0018 -0.0753 0.2278 0.0595 -0.1042 317. (0.00053) RY*( 9)Si 9 s( 13.05%)p 4.62( 60.36%)d 1.86( 24.34%) f 0.17( 2.24%) 0.0000 0.0000 -0.0002 0.0063 0.3612 0.0000 0.0041 0.0925 0.1198 -0.0405 0.0000 0.0033 0.0890 -0.6043 0.0314 0.0000 0.0008 0.1479 0.4253 -0.0481 0.0485 0.0143 0.1721 -0.2796 0.0412 -0.1746 0.0991 0.0282 -0.1158 0.2771 0.0405 -0.0513 0.0830 -0.0056 0.0450 0.0149 -0.0949 318. (0.00041) RY*(10)Si 9 s( 4.03%)p10.94( 44.06%)d10.16( 40.94%) f 2.72( 10.97%) 0.0000 0.0000 -0.0100 0.1921 -0.0574 0.0000 -0.0205 -0.3346 0.1819 -0.0052 0.0000 -0.0349 -0.2010 0.3111 0.0349 0.0000 -0.0132 -0.1768 0.3503 -0.0371 0.2876 0.3408 0.0773 0.0158 0.0344 0.0496 -0.1452 0.3213 -0.2364 0.1429 -0.1391 -0.0728 0.1915 -0.1728 -0.0156 -0.0190 -0.1341 319. (0.00036) RY*(11)Si 9 s( 14.12%)p 1.69( 23.85%)d 3.30( 46.63%) f 1.09( 15.40%) 0.0000 0.0000 0.0022 0.3758 -0.0044 0.0000 0.0010 0.0197 -0.3193 0.0118 0.0000 0.0032 -0.0653 0.2061 -0.0374 0.0000 -0.0111 0.1615 0.2469 -0.0260 -0.0617 0.0470 -0.1072 0.0006 0.2714 -0.4813 -0.0963 -0.3466 -0.0896 0.0776 -0.0417 0.0589 -0.0485 0.0195 -0.1752 -0.0393 0.3374 320. (0.00027) RY*(12)Si 9 s( 3.06%)p 3.36( 10.30%)d24.38( 74.62%) f 3.92( 12.01%) 0.0000 0.0000 0.0021 0.1573 -0.0766 0.0000 0.0223 0.0992 -0.0634 -0.0556 0.0000 -0.0089 0.0720 -0.0126 0.0100 0.0000 0.0003 0.1692 -0.2266 -0.0057 0.0182 0.1172 -0.2164 -0.5091 0.1808 -0.2584 0.0570 0.3897 0.1899 -0.3682 -0.1371 -0.1888 0.1079 -0.1730 -0.0055 -0.0572 -0.1442 321. (0.00023) RY*(13)Si 9 s( 13.64%)p 1.81( 24.64%)d 3.64( 49.63%) f 0.89( 12.09%) 0.0000 0.0000 -0.0120 0.3433 -0.1356 0.0000 -0.0022 -0.1439 -0.4253 0.0262 0.0000 -0.0155 -0.0799 -0.0334 -0.0368 0.0000 0.0099 -0.0343 -0.1801 0.0361 0.0534 -0.2458 0.0863 -0.2706 0.0455 0.3370 0.1391 0.0470 0.0436 0.4618 0.1841 0.0068 -0.0390 -0.0730 -0.0766 -0.2186 -0.1626 322. (0.00019) RY*(14)Si 9 s( 8.02%)p 3.08( 24.70%)d 6.55( 52.53%) f 1.84( 14.75%) 0.0000 0.0000 0.0071 0.2668 -0.0943 0.0000 0.0189 0.0482 -0.2922 0.0259 0.0000 0.0154 0.0150 -0.3876 -0.0082 0.0000 0.0231 -0.0223 0.0774 -0.0232 -0.1238 0.4029 -0.0453 0.4853 0.0066 0.0922 -0.0295 0.0787 0.2836 -0.1189 -0.0821 0.0633 0.1582 0.1481 -0.1350 -0.0494 -0.2629 323. (0.00016) RY*(15)Si 9 s( 0.60%)p 8.15( 4.89%)d99.99( 74.28%) f33.68( 20.23%) 0.0000 0.0000 0.0105 0.0413 0.0647 0.0000 0.0053 -0.1375 -0.0928 -0.0384 0.0000 0.0193 0.0537 -0.0261 0.0270 0.0000 -0.0043 0.0948 0.0633 -0.0473 -0.0608 0.2107 0.0827 -0.3009 -0.0391 0.5094 0.1527 -0.4638 -0.1114 -0.2923 -0.3112 -0.0338 0.2013 -0.1134 -0.0953 0.1570 0.1310 324. (0.00011) RY*(16)Si 9 s( 8.66%)p 2.54( 21.99%)d 6.78( 58.69%) f 1.23( 10.66%) 0.0000 0.0000 0.0060 -0.1442 0.2565 0.0000 0.0178 0.1361 0.0506 -0.0023 0.0000 -0.0004 0.0963 0.2152 -0.0142 0.0000 -0.0233 0.2717 -0.2598 0.0290 -0.0603 0.3979 -0.4428 0.0390 -0.0244 0.0369 0.0755 -0.1589 -0.1522 0.4139 0.0350 -0.0643 0.1792 0.0512 0.0823 -0.1445 -0.1970 325. (0.00011) RY*(17)Si 9 s( 19.00%)p 0.97( 18.35%)d 2.65( 50.42%) f 0.64( 12.23%) 0.0000 0.0000 -0.0048 -0.0442 0.4336 0.0000 -0.0006 -0.2226 -0.2125 0.0869 0.0000 -0.0208 -0.0324 0.0342 0.0007 0.0000 0.0028 0.2155 0.1729 -0.0478 0.0512 -0.3519 -0.2816 0.1490 0.2442 0.2691 -0.1562 0.2331 -0.0874 -0.2403 -0.0502 -0.0638 0.0497 0.2301 0.1696 -0.1692 0.0537 326. (0.00006) RY*(18)Si 9 s( 3.72%)p 4.77( 17.76%)d 4.42( 16.45%) f16.67( 62.06%) 327. (0.00005) RY*(19)Si 9 s( 0.82%)p 9.79( 8.06%)d34.20( 28.16%) f76.47( 62.96%) 328. (0.00003) RY*(20)Si 9 s( 11.89%)p 0.69( 8.22%)d 3.06( 36.36%) f 3.66( 43.53%) 329. (0.00002) RY*(21)Si 9 s( 15.93%)p 1.06( 16.95%)d 1.20( 19.04%) f 3.02( 48.08%) 330. (0.00002) RY*(22)Si 9 s( 15.10%)p 1.02( 15.38%)d 0.30( 4.57%) f 4.30( 64.96%) 331. (0.00002) RY*(23)Si 9 s( 1.10%)p 8.16( 8.94%)d13.66( 14.97%) f68.43( 74.99%) 332. (0.00002) RY*(24)Si 9 s( 0.07%)p99.99( 7.92%)d99.99( 14.54%) f99.99( 77.48%) 333. (0.00000) RY*(25)Si 9 s( 1.23%)p72.69( 89.59%)d 2.67( 3.29%) f 4.78( 5.89%) 334. (0.00000) RY*(26)Si 9 s( 1.29%)p66.42( 85.36%)d 0.37( 0.48%) f10.02( 12.87%) 335. (0.00000) RY*(27)Si 9 s( 0.50%)p 1.96( 0.98%)d 9.10( 4.55%) f99.99( 93.97%) 336. (0.00000) RY*(28)Si 9 s( 0.06%)p99.99( 98.46%)d 9.80( 0.57%) f15.45( 0.90%) 337. (0.00291) RY*( 1) H 10 s( 99.55%)p 0.00( 0.45%) 0.0108 0.9977 -0.0031 -0.0340 -0.0565 -0.0112 338. (0.00027) RY*( 2) H 10 s( 45.93%)p 1.18( 54.07%) -0.0082 0.0489 0.6759 0.3859 0.5248 0.3412 339. (0.00011) RY*( 3) H 10 s( 51.74%)p 0.93( 48.26%) 0.0028 -0.0349 0.7185 -0.3058 -0.3714 -0.5011 340. (0.00005) RY*( 4) H 10 s( 0.59%)p99.99( 99.41%) 341. (0.00002) RY*( 5) H 10 s( 2.28%)p42.88( 97.72%) 342. (0.00275) RY*( 1) C 11 s( 43.48%)p 1.07( 46.65%)d 0.22( 9.39%) f 0.01( 0.48%) 0.0000 0.0097 0.6493 -0.1145 0.0030 -0.0015 0.2003 0.0489 -0.0231 -0.3470 0.0068 0.0138 0.5277 -0.1560 0.1004 0.0154 -0.0159 0.0697 0.1807 -0.0593 0.0887 0.0122 0.1838 -0.0221 0.0386 0.0245 0.0194 0.0274 0.0056 0.0390 -0.0012 343. (0.00195) RY*( 2) C 11 s( 6.94%)p11.49( 79.70%)d 1.85( 12.83%) f 0.08( 0.53%) 0.0000 -0.0027 0.2564 -0.0582 0.0158 0.0003 -0.5697 0.0138 0.0088 -0.5656 0.0663 0.0020 -0.3840 0.0219 -0.0008 0.0294 0.0644 -0.1470 0.0263 -0.0889 -0.0325 -0.1982 -0.2275 -0.0313 -0.0489 -0.0120 0.0358 -0.0195 -0.0038 -0.0231 0.0245 344. (0.00142) RY*( 3) C 11 s( 2.44%)p29.81( 72.85%)d 9.89( 24.16%) f 0.22( 0.55%) 0.0000 0.0026 0.1562 0.0053 -0.0035 -0.0040 -0.5848 -0.0466 -0.0106 0.4182 0.0007 0.0095 0.4565 -0.0292 -0.2101 -0.1008 0.2805 -0.1924 -0.0729 0.2058 -0.0244 -0.0329 -0.0652 0.1344 0.0335 -0.0016 -0.0124 0.0005 -0.0389 0.0125 0.0502 345. (0.00082) RY*( 4) C 11 s( 13.43%)p 1.36( 18.26%)d 5.04( 67.73%) f 0.04( 0.58%) 0.0000 -0.0080 0.3234 -0.1720 0.0052 -0.0154 0.1724 0.0646 -0.0326 0.3339 0.1425 -0.0052 -0.1245 0.0098 0.3076 -0.0297 -0.0160 0.0241 0.1684 -0.0471 -0.3817 0.0833 -0.6110 0.1563 -0.0565 -0.0178 0.0148 0.0130 -0.0152 -0.0227 -0.0333 346. (0.00063) RY*( 5) C 11 s( 14.85%)p 0.94( 14.03%)d 4.72( 70.04%) f 0.07( 1.08%) 0.0000 -0.0056 0.3647 -0.1214 -0.0275 0.0089 0.1985 0.0286 0.0125 0.0466 0.0543 0.0075 -0.1995 0.2343 -0.4828 0.3120 0.0003 0.1650 -0.4354 0.3417 0.1313 0.0598 -0.1176 -0.0414 0.0046 0.0298 0.0272 0.0327 -0.0285 0.0848 0.0052 347. (0.00047) RY*( 6) C 11 s( 10.15%)p 4.13( 41.93%)d 4.60( 46.71%) f 0.12( 1.21%) 0.0000 -0.0139 0.2587 -0.1853 -0.0027 -0.0063 -0.1346 0.1173 -0.0081 0.4475 0.2731 -0.0163 -0.3255 -0.0795 0.0206 0.1604 -0.0232 -0.0812 0.1335 -0.3136 0.0523 -0.0592 0.4799 -0.2846 0.0380 0.0716 0.0719 -0.0137 0.0017 0.0087 0.0117 348. (0.00033) RY*( 7) C 11 s( 3.66%)p 2.57( 9.41%)d23.40( 85.58%) f 0.37( 1.35%) 0.0000 -0.0034 0.0581 0.1820 -0.0080 0.0040 0.2387 -0.0461 -0.0203 0.1008 -0.0308 0.0423 -0.1302 0.0689 -0.2567 -0.1083 0.3379 -0.1109 0.4386 -0.1580 0.5535 -0.2333 -0.2348 0.1354 0.0271 -0.0137 0.0587 0.0233 0.0542 0.0077 0.0749 349. (0.00020) RY*( 8) C 11 s( 8.08%)p 0.73( 5.91%)d10.37( 83.81%) f 0.27( 2.20%) 0.0000 0.0014 -0.0315 0.2815 0.0250 -0.0091 -0.0647 0.0480 -0.0062 -0.0607 -0.1822 0.0131 0.0380 -0.1183 -0.3343 0.4903 0.1787 0.0323 0.2364 -0.2987 -0.2868 0.4723 -0.0484 0.0072 -0.0283 0.0600 0.0345 0.0144 0.0689 -0.0645 -0.0851 350. (0.00008) RY*( 9) C 11 s( 5.74%)p10.05( 57.72%)d 5.96( 34.21%) f 0.40( 2.32%) 351. (0.00009) RY*(10) C 11 s( 1.38%)p40.85( 56.28%)d22.89( 31.53%) f 7.85( 10.82%) 352. (0.00005) RY*(11) C 11 s( 0.04%)p99.99( 16.84%)d99.99( 74.43%) f99.99( 8.69%) 353. (0.00005) RY*(12) C 11 s( 21.46%)p 1.44( 30.97%)d 2.07( 44.43%) f 0.15( 3.14%) 354. (0.00003) RY*(13) C 11 s( 15.91%)p 0.50( 8.03%)d 2.68( 42.65%) f 2.10( 33.41%) 355. (0.00003) RY*(14) C 11 s( 7.24%)p 5.91( 42.80%)d 4.55( 32.93%) f 2.35( 17.03%) 356. (0.00001) RY*(15) C 11 s( 11.37%)p 0.59( 6.68%)d 7.01( 79.68%) f 0.20( 2.28%) 357. (0.00001) RY*(16) C 11 s( 7.37%)p 9.22( 67.93%)d 2.35( 17.34%) f 1.00( 7.36%) 358. (0.00001) RY*(17) C 11 s( 4.81%)p 1.28( 6.14%)d17.72( 85.15%) f 0.81( 3.91%) 359. (0.00000) RY*(18) C 11 s( 98.89%)p 0.01( 0.52%)d 0.00( 0.43%) f 0.00( 0.15%) 360. (0.00000) RY*(19) C 11 s( 3.75%)p 1.19( 4.45%)d24.23( 90.94%) f 0.23( 0.86%) 361. (0.00000) RY*(20) C 11 s( 3.34%)p 0.04( 0.13%)d 2.81( 9.37%) f26.13( 87.16%) 362. (0.00000) RY*(21) C 11 s( 0.13%)p10.15( 1.28%)d99.99( 18.50%) f99.99( 80.09%) 363. (0.00001) RY*(22) C 11 s( 0.75%)p 2.54( 1.91%)d18.00( 13.50%) f99.99( 83.84%) 364. (0.00000) RY*(23) C 11 s( 1.35%)p 2.10( 2.84%)d 6.87( 9.29%) f63.96( 86.52%) 365. (0.00000) RY*(24) C 11 s( 4.76%)p 0.26( 1.24%)d 1.46( 6.93%) f18.31( 87.08%) 366. (0.00000) RY*(25) C 11 s( 8.10%)p 0.52( 4.25%)d 0.50( 4.09%) f10.31( 83.56%) 367. (0.00000) RY*(26) C 11 s( 0.58%)p 3.36( 1.94%)d 6.44( 3.71%) f99.99( 93.77%) 368. (0.00417) RY*( 1) C 12 s( 60.20%)p 0.43( 25.78%)d 0.23( 13.76%) f 0.00( 0.26%) 0.0000 0.0001 0.7700 0.0950 -0.0001 0.0149 0.0855 0.0255 0.0277 0.3482 -0.0804 0.0285 0.3312 -0.1032 0.1346 -0.0563 -0.0067 -0.0240 0.2338 -0.1174 -0.1850 0.1004 -0.0497 -0.0221 0.0145 -0.0076 0.0180 -0.0318 -0.0275 -0.0146 0.0064 369. (0.00177) RY*( 2) C 12 s( 1.36%)p63.07( 85.91%)d 9.08( 12.37%) f 0.27( 0.36%) 0.0000 -0.0009 0.1121 0.0325 0.0008 0.0183 0.3494 -0.0955 -0.0011 -0.7008 0.1029 -0.0066 0.4709 -0.0638 -0.0942 -0.0157 0.1156 -0.0884 0.0085 0.1867 0.1047 0.1441 -0.1212 -0.1096 0.0324 -0.0308 -0.0288 -0.0041 0.0194 -0.0026 -0.0195 370. (0.00103) RY*( 3) C 12 s( 0.38%)p99.99( 61.98%)d93.48( 35.76%) f 4.91( 1.88%) 0.0000 0.0054 0.0558 0.0069 -0.0251 0.0041 0.5648 -0.0728 -0.0041 0.0664 -0.0378 -0.0086 -0.5315 -0.0844 -0.1994 -0.1468 0.3045 -0.2842 0.1243 -0.1094 -0.0377 0.2026 -0.1232 0.1943 -0.0248 -0.0393 -0.0325 0.0622 0.0813 0.0532 -0.0476 371. (0.00066) RY*( 4) C 12 s( 4.15%)p 5.32( 22.06%)d17.54( 72.79%) f 0.24( 1.00%) 0.0000 0.0098 0.0479 0.1977 -0.0021 0.0289 -0.4290 -0.0955 -0.0056 -0.1133 -0.0215 -0.0090 -0.0642 -0.0949 -0.3659 -0.0209 -0.1077 -0.0139 -0.1131 0.0863 -0.3820 0.2138 -0.5643 0.2269 0.0532 -0.0598 0.0360 0.0257 0.0203 -0.0255 0.0247 372. (0.00060) RY*( 5) C 12 s( 9.06%)p 5.24( 47.48%)d 4.70( 42.56%) f 0.10( 0.90%) 0.0000 0.0126 0.2963 -0.0509 0.0064 0.0116 -0.3635 -0.0042 0.0261 -0.4544 0.0338 -0.0019 -0.3050 0.2031 -0.1221 -0.1162 -0.0189 -0.0159 0.3562 -0.1526 -0.0779 0.0904 0.4794 0.0486 -0.0462 -0.0601 -0.0193 0.0053 0.0193 -0.0453 0.0199 373. (0.00031) RY*( 6) C 12 s( 6.32%)p 3.36( 21.23%)d11.16( 70.52%) f 0.31( 1.93%) 0.0000 0.0110 0.1958 0.1571 0.0055 0.0028 -0.2434 -0.2766 -0.0041 -0.1513 -0.1828 -0.0010 -0.1415 0.0127 0.4783 -0.1474 0.2206 -0.0986 -0.1139 -0.0147 0.4619 -0.2064 -0.2533 0.2510 0.0447 -0.0398 -0.0375 0.0139 0.0020 0.0981 0.0674 374. (0.00018) RY*( 7) C 12 s( 4.02%)p12.87( 51.78%)d 8.23( 33.12%) f 2.75( 11.07%) 0.0000 0.0002 -0.0670 0.1870 -0.0280 0.0115 -0.1050 -0.3943 -0.0034 0.0975 -0.5003 -0.0156 0.1665 -0.2518 -0.3735 0.1830 0.0845 0.0364 0.0050 -0.1161 0.2222 0.1114 0.2660 -0.0610 -0.1603 0.1528 0.0116 0.0924 0.1582 0.1193 -0.1173 375. (0.00012) RY*( 8) C 12 s( 0.95%)p54.14( 51.49%)d48.10( 45.74%) f 1.91( 1.82%) 0.0000 -0.0037 -0.0048 0.0965 -0.0125 0.0132 -0.1163 0.6682 0.0073 0.0337 -0.0731 -0.0224 0.2174 -0.0183 -0.2583 0.0473 0.4058 -0.0470 -0.0384 -0.0237 0.2132 -0.0762 0.0868 0.4009 0.0295 -0.0927 0.0305 0.0128 0.0288 -0.0481 0.0668 376. (0.00011) RY*( 9) C 12 s( 9.97%)p 2.78( 27.70%)d 5.77( 57.52%) f 0.48( 4.81%) 0.0000 0.0076 0.1696 0.2660 0.0083 -0.0221 0.2013 0.1121 -0.0027 -0.1486 -0.3957 -0.0070 -0.1990 0.0715 0.1710 0.1213 -0.0075 0.1874 -0.4805 0.3048 -0.3021 0.0648 0.2697 0.0641 -0.0196 0.0300 0.0428 0.0045 -0.1652 -0.1001 0.0875 377. (0.00008) RY*(10) C 12 s( 3.54%)p11.45( 40.58%)d15.12( 53.56%) f 0.66( 2.32%) 378. (0.00005) RY*(11) C 12 s( 27.59%)p 0.65( 17.91%)d 1.73( 47.71%) f 0.25( 6.79%) 379. (0.00004) RY*(12) C 12 s( 0.39%)p99.99( 76.56%)d43.01( 16.78%) f16.06( 6.27%) 380. (0.00004) RY*(13) C 12 s( 13.22%)p 0.87( 11.55%)d 5.38( 71.15%) f 0.31( 4.09%) 381. (0.00003) RY*(14) C 12 s( 1.83%)p 7.20( 13.14%)d37.78( 69.01%) f 8.77( 16.02%) 382. (0.00003) RY*(15) C 12 s( 21.73%)p 0.31( 6.64%)d 3.09( 67.09%) f 0.21( 4.53%) 383. (0.00000) RY*(16) C 12 s( 99.12%)p 0.01( 0.53%)d 0.00( 0.29%) f 0.00( 0.06%) 384. (0.00000) RY*(17) C 12 s( 5.55%)p 0.54( 2.99%)d16.39( 90.95%) f 0.09( 0.51%) 385. (0.00001) RY*(18) C 12 s( 9.81%)p 0.51( 5.01%)d 8.68( 85.11%) f 0.01( 0.07%) 386. (0.00001) RY*(19) C 12 s( 13.00%)p 0.96( 12.44%)d 5.73( 74.46%) f 0.01( 0.10%) 387. (0.00001) RY*(20) C 12 s( 1.22%)p 2.40( 2.93%)d 5.91( 7.19%) f72.84( 88.66%) 388. (0.00000) RY*(21) C 12 s( 2.00%)p 1.63( 3.26%)d 3.39( 6.78%) f43.93( 87.95%) 389. (0.00000) RY*(22) C 12 s( 1.31%)p 1.35( 1.76%)d 2.05( 2.69%) f72.10( 94.24%) 390. (0.00000) RY*(23) C 12 s( 0.61%)p 4.82( 2.94%)d 4.14( 2.52%) f99.99( 93.93%) 391. (0.00000) RY*(24) C 12 s( 0.72%)p 1.63( 1.18%)d11.28( 8.16%) f99.99( 89.94%) 392. (0.00000) RY*(25) C 12 s( 1.67%)p 2.84( 4.73%)d 1.69( 2.81%) f54.41( 90.79%) 393. (0.00000) RY*(26) C 12 s( 0.28%)p 3.67( 1.04%)d31.95( 9.03%) f99.99( 89.65%) 394. (0.00741) RY*( 1) C 13 s( 0.29%)p99.99( 94.43%)d17.04( 5.03%) f 0.84( 0.25%) 0.0000 -0.0319 0.0018 0.0439 0.0017 0.0205 -0.6238 -0.0302 -0.0242 0.6829 0.0116 0.0087 -0.2897 -0.0532 -0.0307 -0.0639 0.0291 0.0524 -0.0168 -0.0832 0.0173 -0.0112 0.1265 -0.1342 0.0202 0.0244 -0.0292 0.0010 0.0059 0.0195 0.0143 395. (0.00422) RY*( 2) C 13 s( 61.72%)p 0.30( 18.71%)d 0.31( 18.93%) f 0.01( 0.64%) 0.0000 -0.0016 0.7669 0.1706 0.0015 0.0268 -0.1874 -0.0642 -0.0335 -0.2764 0.0180 0.0009 -0.2605 -0.0389 -0.3179 0.0918 0.1214 -0.0546 -0.1018 0.0580 0.1464 -0.0499 -0.1453 0.0578 0.0226 0.0260 -0.0309 0.0063 0.0356 0.0389 0.0373 396. (0.00178) RY*( 3) C 13 s( 12.39%)p 5.94( 73.60%)d 1.06( 13.18%) f 0.07( 0.83%) 0.0000 -0.0045 0.3515 -0.0153 0.0093 0.0092 0.1386 0.0157 -0.0037 0.4413 0.0683 0.0422 0.7178 -0.0020 -0.2776 0.0955 -0.1220 0.0960 0.0886 -0.0612 -0.0557 0.0319 -0.0484 0.0586 0.0206 -0.0036 0.0486 -0.0036 0.0712 0.0007 0.0198 397. (0.00137) RY*( 4) C 13 s( 11.48%)p 5.92( 68.01%)d 1.73( 19.91%) f 0.05( 0.59%) 0.0000 0.0077 0.2642 0.2119 0.0066 0.0081 0.5911 0.0598 0.0034 0.3161 0.0745 -0.0111 -0.4657 0.0681 0.1401 -0.0630 -0.2457 0.1000 0.1306 -0.0280 -0.2727 0.0154 0.1084 -0.0315 0.0414 0.0611 -0.0001 -0.0099 0.0096 -0.0137 -0.0095 398. (0.00127) RY*( 5) C 13 s( 18.21%)p 1.14( 20.70%)d 3.30( 60.06%) f 0.06( 1.04%) 0.0000 0.0268 0.2795 0.3213 0.0038 -0.0058 -0.2501 -0.0095 0.0075 -0.2233 -0.0289 0.0019 0.2839 -0.1136 0.5639 -0.1757 0.0288 0.0168 0.2147 -0.0670 -0.2128 0.0499 0.3720 -0.1174 0.0414 -0.0026 -0.0521 0.0266 0.0538 0.0407 -0.0262 399. (0.00081) RY*( 6) C 13 s( 4.00%)p 6.26( 25.07%)d17.26( 69.11%) f 0.45( 1.82%) 0.0000 -0.0032 -0.1289 0.1522 0.0155 -0.0161 -0.2214 0.0144 0.0157 -0.2098 0.1771 0.0032 -0.0679 0.3478 -0.2132 0.0540 -0.3930 0.2755 0.5624 -0.2278 0.1496 0.0069 -0.0056 0.1474 0.1000 -0.0114 0.0388 -0.0073 0.0140 -0.0772 -0.0184 400. (0.00062) RY*( 7) C 13 s( 25.05%)p 0.26( 6.49%)d 2.72( 68.07%) f 0.02( 0.39%) 0.0000 0.0130 -0.0720 0.4943 -0.0284 0.0034 -0.0879 0.2008 0.0036 0.0871 -0.0146 0.0151 0.0914 0.0200 0.3162 -0.0154 -0.2170 0.1708 -0.2538 0.1982 0.1417 -0.1263 -0.5980 0.0830 0.0050 0.0028 0.0112 -0.0292 -0.0473 -0.0182 0.0167 401. (0.00053) RY*( 8) C 13 s( 2.29%)p 5.24( 11.99%)d36.37( 83.22%) f 1.09( 2.50%) 0.0000 -0.0176 -0.0713 0.1322 0.0002 0.0054 -0.1334 -0.0047 -0.0140 -0.0407 0.0962 -0.0073 -0.0091 0.3014 -0.0872 0.1110 0.3337 0.0464 -0.1599 -0.1992 -0.6861 0.2449 -0.1937 0.2556 0.0621 -0.0372 0.0557 -0.0103 -0.0649 -0.0128 -0.1103 402. (0.00038) RY*( 9) C 13 s( 2.07%)p 1.05( 2.18%)d45.59( 94.49%) f 0.60( 1.25%) 0.0000 -0.0106 -0.0889 0.1127 -0.0014 0.0051 0.0397 -0.0948 0.0084 -0.0280 -0.0938 -0.0093 0.0169 0.0349 -0.1508 0.1774 0.2939 0.6471 0.0418 0.4979 -0.0859 -0.2433 0.2219 -0.1418 0.0547 0.0012 -0.0288 -0.0808 0.0057 0.0300 -0.0349 403. (0.00035) RY*(10) C 13 s( 33.85%)p 0.32( 10.97%)d 1.52( 51.41%) f 0.11( 3.77%) 0.0000 -0.0068 -0.1707 0.5551 -0.0339 -0.0019 0.1953 0.1366 0.0116 0.0921 0.0705 -0.0148 0.0588 0.1887 -0.1311 0.0986 0.4137 -0.2358 -0.0439 -0.2141 0.3745 0.0264 0.2662 -0.0307 0.0893 0.0636 0.0401 -0.0395 -0.0042 0.0990 0.1127 404. (0.00023) RY*(11) C 13 s( 8.16%)p 3.93( 32.07%)d 7.05( 57.53%) f 0.27( 2.24%) 0.0000 -0.0206 -0.1597 0.2341 0.0292 -0.0168 -0.0992 0.4503 0.0043 -0.1267 0.1099 0.0185 0.0118 -0.2814 -0.4176 -0.0572 -0.2691 -0.2262 -0.0210 0.3012 -0.2813 0.1742 0.1235 -0.2411 -0.0459 0.0590 -0.0509 -0.0103 0.1015 0.0025 -0.0615 405. (0.00012) RY*(12) C 13 s( 0.35%)p22.16( 7.74%)d99.99( 84.20%) f22.11( 7.72%) 0.0000 0.0039 0.0399 -0.0396 0.0178 0.0016 -0.0152 0.0866 0.0055 0.1092 -0.0891 0.0259 -0.0034 0.2215 0.0836 0.0995 0.2848 -0.3719 0.5863 0.2684 -0.1061 -0.1740 -0.3253 -0.2062 -0.2612 0.0495 -0.0669 -0.0343 -0.0187 -0.0147 0.0163 406. (0.00009) RY*(13) C 13 s( 1.00%)p51.78( 51.74%)d27.72( 27.70%) f19.58( 19.57%) 407. (0.00009) RY*(14) C 13 s( 12.72%)p 4.30( 54.74%)d 1.88( 23.89%) f 0.68( 8.65%) 408. (0.00007) RY*(15) C 13 s( 1.90%)p27.25( 51.71%)d15.93( 30.23%) f 8.52( 16.16%) 409. (0.00004) RY*(16) C 13 s( 0.60%)p30.45( 18.14%)d99.99( 62.51%) f31.48( 18.76%) 410. (0.00003) RY*(17) C 13 s( 1.52%)p 8.93( 13.54%)d22.87( 34.67%) f33.17( 50.28%) 411. (0.00002) RY*(18) C 13 s( 0.97%)p10.22( 9.87%)d66.04( 63.76%) f26.31( 25.40%) 412. (0.00000) RY*(19) C 13 s( 97.15%)p 0.01( 0.72%)d 0.00( 0.30%) f 0.02( 1.83%) 413. (0.00001) RY*(20) C 13 s( 2.41%)p 2.79( 6.71%)d 8.44( 20.31%) f29.32( 70.57%) 414. (0.00000) RY*(21) C 13 s( 0.09%)p48.03( 4.46%)d99.99( 22.55%) f99.99( 72.90%) 415. (0.00001) RY*(22) C 13 s( 0.24%)p12.70( 3.03%)d55.57( 13.27%) f99.99( 83.46%) 416. (0.00000) RY*(23) C 13 s( 0.01%)p99.99( 2.18%)d99.99( 10.07%) f99.99( 87.73%) 417. (0.00001) RY*(24) C 13 s( 0.37%)p16.07( 5.96%)d35.07( 13.01%) f99.99( 80.66%) 418. (0.00001) RY*(25) C 13 s( 0.99%)p 5.05( 5.02%)d29.10( 28.93%) f65.44( 65.06%) 419. (0.00000) RY*(26) C 13 s( 0.24%)p 2.99( 0.72%)d96.88( 23.16%) f99.99( 75.88%) 420. (0.00690) RY*( 1) C 14 s( 2.07%)p41.33( 85.58%)d 5.94( 12.30%) f 0.03( 0.05%) 0.0000 0.0021 0.1391 0.0366 0.0026 0.0047 0.1973 0.0059 -0.0054 -0.1705 -0.0065 0.0231 0.8863 0.0409 -0.0424 0.1336 -0.0830 0.0946 0.0924 -0.0806 -0.0210 0.0364 -0.0903 0.2501 0.0111 -0.0011 -0.0010 -0.0009 0.0145 0.0126 0.0050 421. (0.00197) RY*( 2) C 14 s( 1.20%)p69.70( 83.41%)d12.56( 15.03%) f 0.30( 0.36%) 0.0000 0.0047 0.0973 -0.0498 0.0007 -0.0142 0.6346 0.1059 0.0213 -0.5425 -0.1923 0.0037 -0.2850 -0.0837 0.1433 -0.0179 -0.1417 0.0668 0.2841 -0.1225 -0.0001 -0.0105 0.0758 -0.0578 -0.0264 0.0057 -0.0064 0.0004 0.0434 0.0241 0.0192 422. (0.00132) RY*( 3) C 14 s( 0.57%)p99.99( 81.13%)d31.14( 17.68%) f 1.10( 0.63%) 0.0000 0.0012 0.0732 -0.0180 -0.0002 -0.0045 -0.6261 0.1291 -0.0042 -0.6343 0.0016 -0.0002 0.0130 -0.0112 0.0684 -0.0861 -0.3137 0.0616 -0.1195 -0.0060 -0.0303 0.1910 0.0896 -0.0521 0.0161 -0.0323 -0.0259 -0.0366 0.0205 0.0225 -0.0448 423. (0.00099) RY*( 4) C 14 s( 38.81%)p 0.31( 11.99%)d 1.23( 47.74%) f 0.04( 1.47%) 0.0000 0.0001 0.6207 -0.0521 0.0085 0.0096 -0.0209 -0.0956 -0.0066 0.1859 0.1225 -0.0026 0.0919 0.2284 0.3288 -0.1459 0.0285 0.0087 0.0783 -0.0604 0.0969 -0.0109 0.5000 -0.2789 0.0903 -0.0039 0.0450 0.0035 0.0264 0.0455 0.0408 424. (0.00084) RY*( 5) C 14 s( 5.53%)p 3.05( 16.87%)d13.75( 76.01%) f 0.29( 1.60%) 0.0000 -0.0158 0.2342 -0.0014 0.0138 -0.0194 0.1642 -0.1019 0.0199 -0.3498 0.0902 0.0013 -0.0078 -0.0009 -0.2412 0.1450 0.4087 -0.3303 -0.4662 0.4032 -0.0207 -0.0573 0.1405 0.0373 0.0386 0.0830 -0.0786 -0.0125 -0.0208 -0.0127 -0.0264 425. (0.00032) RY*( 6) C 14 s( 0.14%)p15.52( 2.10%)d99.99( 97.04%) f 5.32( 0.72%) 0.0000 0.0018 0.0082 0.0352 -0.0067 -0.0052 -0.0545 -0.0448 -0.0017 -0.0664 0.0493 0.0015 -0.0224 0.0931 0.1091 0.1808 -0.1600 0.2726 -0.1615 0.0169 -0.3207 -0.8344 -0.0034 -0.0230 0.0067 -0.0493 0.0071 0.0494 -0.0065 0.0421 -0.0209 426. (0.00014) RY*( 7) C 14 s( 5.92%)p 9.89( 58.50%)d 5.11( 30.21%) f 0.91( 5.38%) 0.0000 -0.0066 0.2401 0.0283 0.0257 0.0118 -0.1083 0.5372 -0.0176 0.2122 -0.3909 -0.0129 0.0373 -0.2913 -0.3100 0.1305 -0.1178 -0.1309 0.2030 0.1866 -0.1673 -0.0973 0.2005 -0.0658 -0.0348 0.1222 -0.1588 0.0349 -0.0822 0.0662 -0.0043 427. (0.00015) RY*( 8) C 14 s( 32.74%)p 0.37( 12.21%)d 1.50( 49.27%) f 0.18( 5.77%) 0.0000 0.0006 0.5709 0.0332 -0.0204 -0.0121 -0.0019 0.0867 0.0133 0.0248 0.0666 -0.0219 -0.2006 0.2618 -0.3616 -0.0264 -0.0642 0.0825 -0.0033 -0.1285 -0.0605 0.0539 -0.5720 0.0099 0.0210 -0.1294 0.1782 -0.0537 0.0011 -0.0506 -0.0577 428. (0.00011) RY*( 9) C 14 s( 7.44%)p 5.84( 43.44%)d 5.99( 44.62%) f 0.60( 4.49%) 0.0000 -0.0036 0.1105 0.2494 0.0000 0.0036 -0.0392 -0.5418 0.0031 0.0077 0.0966 -0.0065 -0.1142 -0.3419 -0.4240 0.2349 -0.2441 0.1737 0.1263 -0.0674 0.1343 0.0320 0.2691 0.0975 -0.0264 0.0117 0.1058 -0.0762 0.0190 0.1472 0.0710 429. (0.00006) RY*(10) C 14 s( 35.58%)p 0.59( 21.08%)d 1.16( 41.27%) f 0.06( 2.06%) 430. (0.00006) RY*(11) C 14 s( 13.87%)p 0.81( 11.20%)d 5.10( 70.73%) f 0.30( 4.21%) 431. (0.00004) RY*(12) C 14 s( 2.20%)p23.86( 52.42%)d15.89( 34.91%) f 4.77( 10.47%) 432. (0.00003) RY*(13) C 14 s( 12.32%)p 2.80( 34.50%)d 1.17( 14.46%) f 3.14( 38.71%) 433. (0.00003) RY*(14) C 14 s( 7.55%)p 2.72( 20.50%)d 8.19( 61.80%) f 1.35( 10.15%) 434. (0.00001) RY*(15) C 14 s( 1.52%)p 6.07( 9.26%)d44.76( 68.23%) f13.77( 20.99%) 435. (0.00001) RY*(16) C 14 s( 0.40%)p28.36( 11.31%)d99.99( 87.83%) f 1.17( 0.47%) 436. (0.00000) RY*(17) C 14 s( 97.08%)p 0.00( 0.39%)d 0.02( 1.96%) f 0.01( 0.56%) 437. (0.00000) RY*(18) C 14 s( 0.53%)p 9.96( 5.30%)d99.99( 93.76%) f 0.77( 0.41%) 438. (0.00001) RY*(19) C 14 s( 20.37%)p 0.29( 5.82%)d 3.51( 71.53%) f 0.11( 2.28%) 439. (0.00001) RY*(20) C 14 s( 5.49%)p 2.02( 11.08%)d 1.16( 6.38%) f14.05( 77.06%) 440. (0.00001) RY*(21) C 14 s( 0.31%)p 7.21( 2.22%)d26.91( 8.27%) f99.99( 89.20%) 441. (0.00001) RY*(22) C 14 s( 3.15%)p 3.74( 11.80%)d 2.36( 7.45%) f24.62( 77.60%) 442. (0.00000) RY*(23) C 14 s( 0.60%)p 4.80( 2.87%)d 2.65( 1.58%) f99.99( 94.94%) 443. (0.00000) RY*(24) C 14 s( 3.04%)p 1.09( 3.32%)d 7.88( 23.99%) f22.89( 69.65%) 444. (0.00000) RY*(25) C 14 s( 1.59%)p 0.58( 0.93%)d 7.85( 12.44%) f53.65( 85.04%) 445. (0.00000) RY*(26) C 14 s( 0.05%)p21.67( 1.03%)d68.55( 3.26%) f99.99( 95.67%) 446. (0.00752) RY*( 1) C 15 s( 3.49%)p24.51( 85.42%)d 3.14( 10.95%) f 0.04( 0.15%) 0.0000 0.0035 0.1859 0.0155 -0.0074 0.0100 0.3899 -0.0279 -0.0174 -0.6165 0.0169 -0.0067 -0.5649 -0.0378 0.0429 -0.0117 0.0891 -0.1723 -0.0881 0.2117 0.0188 -0.0216 0.1259 -0.0250 -0.0219 0.0042 -0.0194 0.0052 0.0200 0.0110 0.0107 447. (0.00209) RY*( 2) C 15 s( 16.81%)p 3.42( 57.56%)d 1.48( 24.82%) f 0.05( 0.81%) 0.0000 0.0008 0.4004 -0.0873 0.0121 -0.0116 0.3757 0.0640 0.0040 -0.2221 -0.0440 -0.0137 0.6013 0.1313 0.2813 -0.0568 -0.1814 0.0664 0.2119 -0.0531 0.0446 0.0344 0.2511 -0.1206 0.0323 0.0348 -0.0277 -0.0048 -0.0026 0.0649 0.0295 448. (0.00168) RY*( 3) C 15 s( 33.59%)p 1.17( 39.42%)d 0.78( 26.28%) f 0.02( 0.70%) 0.0000 -0.0022 0.5566 -0.1616 0.0056 -0.0043 -0.5499 -0.0252 -0.0140 -0.1435 0.0595 0.0095 -0.2258 -0.1257 -0.0306 0.0470 -0.2061 0.1398 0.3885 -0.0684 -0.1399 0.1083 -0.0965 0.0383 0.0123 0.0452 -0.0338 0.0373 0.0411 0.0211 0.0120 449. (0.00143) RY*( 4) C 15 s( 10.23%)p 6.75( 69.07%)d 1.98( 20.24%) f 0.05( 0.46%) 0.0000 -0.0028 0.3073 0.0886 -0.0081 0.0119 0.5233 -0.1261 0.0065 0.5508 0.0510 0.0030 -0.2701 -0.1480 -0.1542 0.0774 -0.2634 -0.0196 0.1710 -0.1452 0.1293 -0.0994 -0.1201 0.1072 0.0090 -0.0083 -0.0340 -0.0365 0.0446 -0.0025 0.0020 450. (0.00095) RY*( 5) C 15 s( 0.07%)p99.99( 30.74%)d99.99( 66.36%) f41.71( 2.83%) 0.0000 0.0162 0.0186 0.0079 0.0026 0.0114 -0.1494 0.1043 -0.0138 0.3616 -0.0941 0.0212 -0.3479 0.1130 0.5499 -0.2910 -0.0013 0.0424 -0.0270 0.0401 0.1218 0.0287 0.3516 -0.3650 -0.0869 0.0465 -0.0743 -0.0196 -0.0430 0.0969 0.0385 451. (0.00055) RY*( 6) C 15 s( 42.82%)p 0.25( 10.58%)d 1.07( 45.66%) f 0.02( 0.93%) 0.0000 0.0030 -0.2039 0.6217 -0.0128 0.0064 -0.0249 0.0569 0.0074 -0.1470 0.1366 -0.0039 0.0198 -0.2474 0.2935 -0.0397 -0.0595 -0.2132 0.3513 -0.2817 -0.2514 -0.2225 -0.0661 -0.0023 -0.0590 -0.0360 -0.0014 0.0260 0.0384 0.0478 0.0093 452. (0.00035) RY*( 7) C 15 s( 6.55%)p 3.58( 23.44%)d10.66( 69.79%) f 0.03( 0.21%) 0.0000 0.0037 -0.0656 0.2470 -0.0132 -0.0102 0.0921 0.1226 0.0002 -0.0080 0.3557 -0.0027 0.0534 -0.2853 0.1335 -0.0904 -0.0576 0.4010 0.0046 0.4162 0.1884 0.4926 -0.2375 -0.0046 -0.0118 -0.0046 0.0165 0.0117 0.0366 0.0069 0.0138 453. (0.00033) RY*( 8) C 15 s( 25.10%)p 0.82( 20.59%)d 2.05( 51.47%) f 0.11( 2.84%) 0.0000 0.0034 0.4653 0.1856 -0.0064 -0.0125 0.0328 0.3793 0.0179 0.1506 0.0582 0.0084 0.0403 0.1807 0.1204 -0.0971 0.4040 -0.0991 -0.3289 -0.0271 -0.2984 -0.0025 -0.3264 0.1149 0.0374 0.0858 0.0055 0.0889 -0.0794 -0.0413 -0.0609 454. (0.00018) RY*( 9) C 15 s( 16.81%)p 1.69( 28.40%)d 3.05( 51.29%) f 0.21( 3.50%) 0.0000 0.0033 0.2959 0.2772 -0.0606 -0.0109 -0.2346 -0.3864 0.0132 -0.0759 0.0253 0.0041 0.1675 -0.2118 0.0159 -0.0080 -0.0459 -0.0589 -0.4209 0.0290 0.4520 -0.3167 -0.0801 -0.1341 -0.0637 -0.0037 -0.0221 0.0599 -0.1038 0.0828 0.0960 455. (0.00012) RY*(10) C 15 s( 9.57%)p 4.87( 46.64%)d 3.86( 36.91%) f 0.72( 6.88%) 0.0000 0.0077 -0.0650 0.2981 0.0508 -0.0001 -0.0359 0.1944 0.0020 -0.1579 -0.4084 -0.0006 -0.1417 0.4642 0.0544 0.0652 -0.3978 0.2216 -0.0314 -0.0726 0.2466 -0.0169 -0.2890 0.0608 0.2178 -0.0020 0.0801 -0.0050 -0.0285 -0.1181 0.0108 456. (0.00012) RY*(11) C 15 s( 20.25%)p 0.40( 8.20%)d 2.94( 59.52%) f 0.59( 12.03%) 0.0000 -0.0193 0.1639 0.4179 -0.0258 -0.0045 -0.0618 0.2338 0.0052 0.0406 -0.1467 0.0071 0.0114 -0.0120 -0.5014 -0.0219 0.1872 0.1648 0.0719 0.0021 0.0699 0.0704 0.4998 -0.1277 -0.1116 -0.1445 0.2103 0.0884 0.1599 -0.0945 -0.0188 457. (0.00008) RY*(12) C 15 s( 0.33%)p27.16( 9.08%)d99.99( 79.73%) f32.46( 10.85%) 458. (0.00005) RY*(13) C 15 s( 1.86%)p31.08( 57.65%)d19.67( 36.49%) f 2.16( 4.00%) 459. (0.00005) RY*(14) C 15 s( 8.37%)p 7.14( 59.78%)d 2.41( 20.16%) f 1.40( 11.69%) 460. (0.00003) RY*(15) C 15 s( 2.15%)p 2.56( 5.51%)d17.47( 37.52%) f25.53( 54.83%) 461. (0.00002) RY*(16) C 15 s( 1.69%)p 6.79( 11.46%)d45.13( 76.17%) f 6.33( 10.69%) 462. (0.00001) RY*(17) C 15 s( 1.19%)p 4.85( 5.79%)d 4.21( 5.02%) f73.70( 87.99%) 463. (0.00001) RY*(18) C 15 s( 0.19%)p29.76( 5.61%)d99.99( 92.47%) f 9.19( 1.73%) 464. (0.00000) RY*(19) C 15 s( 0.16%)p10.06( 1.64%)d99.99( 97.78%) f 2.55( 0.42%) 465. (0.00001) RY*(20) C 15 s( 1.19%)p 3.27( 3.88%)d19.96( 23.69%) f60.02( 71.24%) 466. (0.00001) RY*(21) C 15 s( 0.45%)p10.97( 4.97%)d74.91( 33.90%) f99.99( 60.68%) 467. (0.00001) RY*(22) C 15 s( 0.32%)p10.51( 3.36%)d67.11( 21.43%) f99.99( 74.89%) 468. (0.00001) RY*(23) C 15 s( 0.55%)p 8.38( 4.62%)d 2.11( 1.16%) f99.99( 93.67%) 469. (0.00000) RY*(24) C 15 s( 95.99%)p 0.01( 1.04%)d 0.02( 1.70%) f 0.01( 1.27%) 470. (0.00000) RY*(25) C 15 s( 0.11%)p48.40( 5.09%)d53.54( 5.63%) f99.99( 89.18%) 471. (0.00000) RY*(26) C 15 s( 0.20%)p 3.85( 0.75%)d18.30( 3.58%) f99.99( 95.47%) 472. (0.00529) RY*( 1) C 16 s( 2.39%)p34.41( 82.21%)d 6.44( 15.37%) f 0.01( 0.03%) 0.0000 0.0065 0.1528 0.0214 0.0064 -0.0101 -0.4029 -0.0323 0.0143 0.5431 0.0370 0.0162 0.5982 0.0623 0.0540 -0.0397 0.0917 -0.2137 -0.1320 0.2710 0.0298 -0.0400 -0.0421 0.0063 -0.0038 -0.0007 0.0000 0.0023 0.0064 -0.0129 -0.0067 473. (0.00199) RY*( 2) C 16 s( 0.42%)p99.99( 82.67%)d38.50( 16.35%) f 1.32( 0.56%) 0.0000 0.0012 0.0565 -0.0324 -0.0005 -0.0139 0.4306 0.1268 0.0146 -0.3876 -0.1369 -0.0217 0.6369 0.2230 -0.1311 0.1187 -0.0426 0.0226 0.0136 0.0068 -0.0413 0.0294 -0.2854 0.2136 -0.0475 0.0235 -0.0420 -0.0050 -0.0300 0.0101 -0.0002 474. (0.00131) RY*( 3) C 16 s( 0.15%)p99.99( 83.52%)d99.99( 15.71%) f 4.10( 0.62%) 0.0000 0.0002 0.0373 0.0106 0.0022 -0.0138 -0.6699 0.1273 -0.0106 -0.5915 0.1103 0.0003 0.0874 -0.0149 -0.0709 0.0263 -0.2066 0.0953 -0.1252 0.0421 0.2781 -0.0677 0.0159 0.0000 -0.0124 0.0050 0.0201 0.0718 -0.0145 0.0122 -0.0104 475. (0.00099) RY*( 4) C 16 s( 13.96%)p 1.09( 15.24%)d 4.78( 66.66%) f 0.30( 4.14%) 0.0000 -0.0028 0.3734 -0.0032 0.0108 0.0174 -0.1673 -0.0823 -0.0179 0.1988 0.0528 0.0244 -0.2570 -0.0898 -0.4066 0.2735 -0.1025 0.1007 0.1020 -0.0628 -0.0791 0.0699 -0.4902 0.3743 -0.1344 0.0366 -0.0846 -0.0027 0.0029 0.1058 0.0603 476. (0.00073) RY*( 5) C 16 s( 54.61%)p 0.06( 3.14%)d 0.74( 40.34%) f 0.03( 1.90%) 0.0000 -0.0099 0.7282 -0.1248 0.0116 -0.0044 0.0655 -0.0646 0.0059 -0.0109 0.0424 -0.0173 0.1437 0.0063 -0.0148 -0.0749 -0.1851 0.1523 0.2981 -0.2324 -0.0252 0.0017 0.3344 -0.2912 0.0536 -0.0639 0.0938 -0.0204 -0.0297 -0.0371 -0.0244 477. (0.00031) RY*( 6) C 16 s( 0.06%)p10.94( 0.71%)d99.99( 98.59%) f 9.86( 0.64%) 0.0000 0.0000 0.0203 0.0147 0.0039 0.0062 0.0163 0.0328 0.0042 0.0161 0.0452 -0.0007 -0.0193 0.0547 0.0083 0.0810 -0.2588 -0.4786 -0.2388 -0.4511 -0.1831 -0.6102 0.0601 0.1152 -0.0199 0.0601 0.0262 0.0083 0.0016 0.0055 0.0396 478. (0.00021) RY*( 7) C 16 s( 23.70%)p 1.23( 29.25%)d 1.78( 42.19%) f 0.21( 4.86%) 0.0000 0.0075 0.4783 0.0313 -0.0848 0.0132 0.0858 0.1304 -0.0161 -0.1194 -0.0486 -0.0045 -0.2989 0.4022 0.1958 -0.0917 0.3237 -0.0994 -0.4507 0.1959 0.0762 -0.0018 -0.1053 0.0458 0.1332 0.0144 -0.0177 0.0413 0.1533 -0.0708 -0.0114 479. (0.00014) RY*( 8) C 16 s( 5.32%)p13.46( 71.60%)d 2.34( 12.43%) f 2.00( 10.65%) 0.0000 0.0034 0.1799 0.1342 -0.0532 -0.0047 0.1929 -0.3322 0.0028 -0.2060 0.3526 -0.0189 0.1181 -0.6224 0.0744 -0.0997 0.1645 -0.0911 -0.2434 0.1059 -0.0087 -0.0277 -0.0281 -0.0361 -0.0986 0.1700 -0.2323 0.0349 0.0325 0.0868 0.0643 480. (0.00009) RY*( 9) C 16 s( 3.69%)p 1.78( 6.57%)d22.96( 84.83%) f 1.33( 4.90%) 481. (0.00004) RY*(10) C 16 s( 7.22%)p 5.72( 41.29%)d 3.39( 24.47%) f 3.74( 27.02%) 482. (0.00003) RY*(11) C 16 s( 11.06%)p 1.55( 17.19%)d 3.49( 38.62%) f 3.00( 33.13%) 483. (0.00003) RY*(12) C 16 s( 15.80%)p 0.16( 2.52%)d 4.59( 72.47%) f 0.58( 9.21%) 484. (0.00000) RY*(13) C 16 s( 0.15%)p13.84( 2.12%)d99.99( 94.51%) f20.95( 3.21%) 485. (0.00001) RY*(14) C 16 s( 0.40%)p50.75( 20.51%)d99.99( 77.90%) f 2.93( 1.18%) 486. (0.00001) RY*(15) C 16 s( 2.32%)p 3.74( 8.66%)d35.62( 82.48%) f 2.82( 6.54%) 487. (0.00001) RY*(16) C 16 s( 3.92%)p 3.49( 13.68%)d19.37( 75.95%) f 1.65( 6.45%) 488. (0.00000) RY*(17) C 16 s( 97.67%)p 0.00( 0.38%)d 0.02( 1.66%) f 0.00( 0.29%) 489. (0.00000) RY*(18) C 16 s( 7.27%)p 0.17( 1.23%)d12.54( 91.18%) f 0.04( 0.32%) 490. (0.00001) RY*(19) C 16 s( 3.38%)p25.08( 84.88%)d 1.97( 6.68%) f 1.50( 5.06%) 491. (0.00000) RY*(20) C 16 s( 23.15%)p 0.34( 7.92%)d 0.33( 7.56%) f 2.65( 61.37%) 492. (0.00000) RY*(21) C 16 s( 4.09%)p 1.61( 6.57%)d 2.49( 10.18%) f19.36( 79.16%) 493. (0.00001) RY*(22) C 16 s( 10.09%)p 0.59( 5.92%)d 1.42( 14.32%) f 6.91( 69.67%) 494. (0.00000) RY*(23) C 16 s( 0.02%)p23.15( 0.49%)d16.64( 0.36%) f99.99( 99.13%) 495. (0.00000) RY*(24) C 16 s( 5.16%)p 1.78( 9.19%)d 1.10( 5.65%) f15.52( 80.00%) 496. (0.00000) RY*(25) C 16 s( 3.72%)p 0.46( 1.72%)d 0.57( 2.10%) f24.88( 92.46%) 497. (0.00000) RY*(26) C 16 s( 0.31%)p 3.69( 1.16%)d 3.49( 1.10%) f99.99( 97.43%) 498. (0.00565) RY*( 1) C 17 s( 1.99%)p42.28( 84.16%)d 6.92( 13.77%) f 0.04( 0.08%) 0.0000 0.0056 0.1372 0.0324 0.0039 -0.0021 -0.1496 0.0195 0.0009 0.0524 -0.0346 -0.0247 -0.9016 -0.0381 -0.0561 0.1351 0.0348 0.0561 -0.0577 -0.0268 0.0007 0.0298 -0.1491 0.2911 0.0136 -0.0117 0.0201 -0.0039 0.0033 0.0067 0.0046 499. (0.00189) RY*( 2) C 17 s( 0.48%)p99.99( 94.80%)d 9.57( 4.58%) f 0.30( 0.14%) 0.0000 -0.0034 -0.0082 0.0686 -0.0005 0.0223 -0.5702 -0.1898 -0.0254 0.7274 0.2084 -0.0105 0.0958 0.0621 0.0018 -0.0159 -0.0836 0.0790 0.1249 -0.1075 0.0075 -0.0040 0.0621 -0.0353 -0.0099 0.0072 -0.0177 -0.0046 0.0034 0.0214 0.0217 500. (0.00127) RY*( 3) C 17 s( 0.18%)p99.99( 82.11%)d96.48( 17.02%) f 3.94( 0.70%) 0.0000 0.0012 0.0391 -0.0150 0.0031 -0.0075 -0.6957 0.0430 -0.0061 -0.5682 0.0796 0.0007 0.0717 -0.0279 0.0547 -0.0459 0.2706 -0.1245 0.2229 -0.0864 0.1319 0.0315 -0.0281 -0.0052 -0.0002 -0.0425 -0.0261 -0.0124 -0.0012 0.0313 -0.0578 501. (0.00105) RY*( 4) C 17 s( 52.54%)p 0.10( 5.02%)d 0.79( 41.26%) f 0.02( 1.18%) 0.0000 -0.0016 0.7247 -0.0075 0.0122 0.0124 0.0176 -0.1374 -0.0102 0.0910 0.0985 0.0019 0.0299 -0.1092 0.0373 -0.0490 0.3179 -0.2311 -0.3602 0.2155 0.1015 -0.0279 0.1970 -0.1680 -0.0140 -0.0491 0.0729 -0.0210 -0.0214 0.0469 0.0276 502. (0.00057) RY*( 5) C 17 s( 5.19%)p 2.11( 10.97%)d15.69( 81.44%) f 0.46( 2.40%) 0.0000 -0.0112 0.2237 -0.0142 0.0393 -0.0191 0.1322 -0.0419 0.0218 -0.1351 0.1087 0.0024 -0.2436 0.0131 0.0984 -0.1358 -0.1736 0.2813 0.3397 -0.3858 -0.0712 -0.0553 0.4981 -0.3957 -0.1414 0.0133 -0.0565 0.0065 -0.0131 -0.0102 -0.0171 503. (0.00030) RY*( 6) C 17 s( 1.14%)p13.04( 14.89%)d72.55( 82.82%) f 1.01( 1.16%) 0.0000 0.0085 -0.0528 0.0922 -0.0071 -0.0122 0.0076 -0.0266 -0.0001 -0.0590 0.3409 -0.0080 0.0008 -0.1678 0.4365 0.0491 0.0938 0.1551 -0.0089 0.1513 -0.4165 -0.6215 -0.1130 0.0827 0.0378 -0.0353 0.0499 -0.0711 -0.0038 0.0168 -0.0322 504. (0.00026) RY*( 7) C 17 s( 2.68%)p 6.97( 18.67%)d28.75( 77.00%) f 0.62( 1.65%) 0.0000 -0.0115 0.1464 -0.0696 -0.0199 0.0098 -0.1195 -0.0191 -0.0107 -0.0158 -0.3932 0.0170 0.0878 0.0948 -0.5899 0.3126 0.0964 0.1293 0.0646 -0.0070 -0.2303 -0.4820 0.0369 -0.0861 0.0003 0.0744 -0.0739 -0.0227 0.0668 -0.0075 0.0221 505. (0.00017) RY*( 8) C 17 s( 10.58%)p 6.89( 72.95%)d 1.27( 13.43%) f 0.29( 3.04%) 0.0000 0.0010 0.3199 0.0579 0.0112 0.0037 -0.0084 0.7839 -0.0078 0.2141 -0.1732 0.0057 0.0919 -0.1747 0.1293 -0.1284 -0.0073 0.0018 0.2286 -0.0569 -0.0154 -0.0176 -0.2110 0.0231 -0.0461 0.0601 -0.1340 -0.0335 0.0001 -0.0523 -0.0532 506. (0.00014) RY*( 9) C 17 s( 16.47%)p 1.63( 26.79%)d 3.13( 51.50%) f 0.32( 5.24%) 0.0000 0.0050 0.3982 0.0032 -0.0781 -0.0024 0.1233 -0.3187 0.0078 -0.1166 0.2401 0.0197 0.1624 -0.2304 -0.1998 -0.0179 -0.2648 0.1766 0.2075 -0.2081 0.0401 0.0888 -0.5106 0.1297 0.2090 0.0028 -0.0034 0.0142 0.0892 0.0074 0.0223 507. (0.00007) RY*(10) C 17 s( 0.25%)p99.99( 30.74%)d99.99( 67.58%) f 5.80( 1.43%) 508. (0.00005) RY*(11) C 17 s( 2.43%)p14.43( 35.08%)d22.77( 55.38%) f 2.92( 7.11%) 509. (0.00005) RY*(12) C 17 s( 46.33%)p 0.12( 5.48%)d 0.78( 36.11%) f 0.26( 12.08%) 510. (0.00005) RY*(13) C 17 s( 6.43%)p 5.65( 36.30%)d 8.61( 55.35%) f 0.30( 1.93%) 511. (0.00001) RY*(14) C 17 s( 6.89%)p 2.53( 17.42%)d10.74( 73.99%) f 0.25( 1.70%) 512. (0.00000) RY*(15) C 17 s( 3.82%)p 1.99( 7.58%)d23.15( 88.45%) f 0.04( 0.15%) 513. (0.00000) RY*(16) C 17 s( 95.23%)p 0.00( 0.46%)d 0.04( 4.26%) f 0.00( 0.04%) 514. (0.00001) RY*(17) C 17 s( 0.90%)p 6.53( 5.89%)d99.99( 92.89%) f 0.36( 0.32%) 515. (0.00001) RY*(18) C 17 s( 35.51%)p 0.42( 14.95%)d 1.39( 49.42%) f 0.00( 0.13%) 516. (0.00001) RY*(19) C 17 s( 1.45%)p16.73( 24.33%)d50.95( 74.09%) f 0.08( 0.12%) 517. (0.00001) RY*(20) C 17 s( 0.17%)p13.34( 2.29%)d32.53( 5.60%) f99.99( 91.94%) 518. (0.00001) RY*(21) C 17 s( 2.37%)p 0.58( 1.38%)d 0.85( 2.01%) f39.78( 94.24%) 519. (0.00001) RY*(22) C 17 s( 6.27%)p 0.53( 3.32%)d 0.71( 4.47%) f13.70( 85.94%) 520. (0.00000) RY*(23) C 17 s( 0.05%)p 7.50( 0.38%)d35.10( 1.77%) f99.99( 97.80%) 521. (0.00000) RY*(24) C 17 s( 0.18%)p 5.28( 0.93%)d15.62( 2.76%) f99.99( 96.13%) 522. (0.00000) RY*(25) C 17 s( 0.35%)p 3.53( 1.25%)d 5.71( 2.02%) f99.99( 96.37%) 523. (0.00000) RY*(26) C 17 s( 0.17%)p13.41( 2.21%)d 4.13( 0.68%) f99.99( 96.94%) 524. (0.00534) RY*( 1) C 18 s( 3.63%)p22.66( 82.28%)d 3.86( 14.02%) f 0.02( 0.07%) 0.0000 0.0063 0.1864 0.0387 0.0073 -0.0149 -0.5743 -0.0427 0.0170 0.6334 0.0366 -0.0076 -0.2956 -0.0262 0.1246 -0.1717 -0.0713 0.1231 0.0787 -0.1688 0.0224 -0.0206 0.0339 -0.1954 0.0127 0.0012 0.0018 0.0027 0.0008 -0.0195 -0.0114 525. (0.00223) RY*( 2) C 18 s( 0.03%)p99.99( 76.28%)d99.99( 23.17%) f16.42( 0.52%) 0.0000 0.0011 0.0169 -0.0055 0.0005 -0.0034 0.1406 0.0521 0.0083 -0.2419 -0.0983 0.0256 -0.7647 -0.2944 -0.1230 0.0810 -0.2049 0.1312 0.2155 -0.1492 -0.0670 0.0429 -0.2293 0.1525 -0.0152 0.0371 -0.0444 -0.0011 -0.0349 0.0198 0.0031 526. (0.00124) RY*( 3) C 18 s( 0.00%)p 1.00( 85.60%)d 0.16( 13.80%) f 0.01( 0.59%) 0.0000 -0.0007 0.0025 -0.0017 0.0004 0.0133 0.6854 -0.1241 0.0107 0.5996 -0.0903 -0.0031 -0.0524 0.0132 0.0316 -0.0123 -0.0759 0.0247 -0.0985 0.0242 -0.3320 0.0978 0.0174 -0.0126 0.0109 -0.0487 -0.0316 0.0412 -0.0231 0.0115 -0.0080 527. (0.00085) RY*( 4) C 18 s( 22.54%)p 0.80( 18.02%)d 2.55( 57.38%) f 0.09( 2.07%) 0.0000 -0.0047 0.4735 -0.0287 0.0164 0.0059 -0.0815 -0.0581 -0.0110 0.1260 0.0618 -0.0292 0.3859 -0.0218 -0.3732 0.2646 -0.2053 0.1179 0.1403 -0.1647 -0.0484 0.0648 -0.3830 0.3293 0.0315 0.0702 -0.0531 -0.0075 -0.0806 0.0672 0.0300 528. (0.00082) RY*( 5) C 18 s( 41.09%)p 0.30( 12.14%)d 1.10( 45.37%) f 0.03( 1.40%) 0.0000 -0.0087 0.6270 -0.1322 0.0149 -0.0002 0.0213 -0.0822 0.0049 -0.0600 0.0798 0.0250 -0.3122 0.0780 -0.1452 0.0906 0.3337 -0.2595 -0.3590 0.3309 0.0135 -0.0318 0.0505 -0.0597 0.0426 -0.0227 0.0174 0.0197 0.1028 -0.0193 0.0002 529. (0.00032) RY*( 6) C 18 s( 0.46%)p 1.19( 0.54%)d99.99( 98.46%) f 1.19( 0.54%) 0.0000 0.0005 0.0599 -0.0297 -0.0106 0.0074 0.0052 -0.0343 0.0020 -0.0281 0.0082 -0.0016 0.0432 -0.0380 0.0823 0.1230 0.2837 0.6989 0.2966 0.4711 -0.1623 -0.2100 -0.0176 -0.1143 -0.0144 0.0290 0.0454 0.0332 -0.0264 -0.0027 0.0227 530. (0.00018) RY*( 7) C 18 s( 30.12%)p 0.47( 14.22%)d 1.69( 50.99%) f 0.16( 4.67%) 0.0000 0.0079 0.5355 0.0051 -0.1197 0.0124 0.2184 -0.0624 -0.0146 -0.2240 0.0840 0.0044 0.1249 -0.1320 0.4239 -0.2263 -0.2608 0.0135 0.2727 -0.1632 0.0663 0.0003 0.3035 -0.1155 -0.1032 -0.0754 0.0605 -0.0380 -0.1145 -0.0883 -0.0663 531. (0.00015) RY*( 8) C 18 s( 0.72%)p78.30( 56.12%)d30.42( 21.80%) f29.82( 21.37%) 0.0000 0.0037 0.0117 0.0834 -0.0082 -0.0057 0.0422 -0.0728 0.0090 -0.0709 0.2675 0.0245 -0.1830 0.6658 0.2427 0.0560 0.0689 0.2090 -0.1144 -0.1924 0.0209 0.0616 -0.0143 0.2301 -0.2367 0.2126 -0.2808 0.0196 -0.1753 0.0436 0.0247 532. (0.00011) RY*( 9) C 18 s( 1.76%)p14.29( 25.09%)d38.77( 68.04%) f 2.91( 5.11%) 0.0000 0.0105 0.0014 0.1307 0.0189 -0.0159 0.0109 0.1628 0.0068 -0.0312 0.4126 -0.0111 0.0519 -0.2234 0.4507 -0.1928 0.0082 -0.0002 -0.2515 0.1066 -0.1074 0.1049 -0.5846 0.0338 0.1591 -0.0002 0.0985 0.0106 0.1011 -0.0070 0.0757 533. (0.00004) RY*(10) C 18 s( 56.23%)p 0.15( 8.21%)d 0.44( 24.68%) f 0.19( 10.88%) 534. (0.00005) RY*(11) C 18 s( 8.28%)p 5.18( 42.84%)d 5.47( 45.30%) f 0.43( 3.58%) 535. (0.00003) RY*(12) C 18 s( 0.32%)p 3.86( 1.23%)d99.99( 64.08%) f99.99( 34.38%) 536. (0.00002) RY*(13) C 18 s( 2.08%)p14.07( 29.29%)d30.54( 63.60%) f 2.41( 5.02%) 537. (0.00001) RY*(14) C 18 s( 1.86%)p 1.48( 2.76%)d50.92( 94.92%) f 0.24( 0.46%) 538. (0.00000) RY*(15) C 18 s( 3.88%)p 1.68( 6.51%)d22.20( 86.06%) f 0.92( 3.55%) 539. (0.00001) RY*(16) C 18 s( 6.23%)p13.98( 87.16%)d 0.73( 4.54%) f 0.33( 2.07%) 540. (0.00000) RY*(17) C 18 s( 0.01%)p99.99( 2.70%)d99.99( 97.23%) f 4.64( 0.06%) 541. (0.00000) RY*(18) C 18 s( 97.59%)p 0.01( 0.92%)d 0.01( 1.39%) f 0.00( 0.09%) 542. (0.00001) RY*(19) C 18 s( 11.04%)p 1.34( 14.76%)d 6.66( 73.59%) f 0.05( 0.60%) 543. (0.00000) RY*(20) C 18 s( 2.78%)p 1.78( 4.94%)d 5.24( 14.58%) f27.95( 77.70%) 544. (0.00000) RY*(21) C 18 s( 3.64%)p 2.80( 10.21%)d 2.42( 8.82%) f21.22( 77.33%) 545. (0.00001) RY*(22) C 18 s( 3.69%)p 2.95( 10.88%)d 3.14( 11.59%) f20.00( 73.84%) 546. (0.00000) RY*(23) C 18 s( 0.13%)p 5.94( 0.79%)d 4.72( 0.63%) f99.99( 98.44%) 547. (0.00000) RY*(24) C 18 s( 0.34%)p 9.20( 3.09%)d35.14( 11.82%) f99.99( 84.75%) 548. (0.00000) RY*(25) C 18 s( 0.98%)p 0.91( 0.90%)d 2.26( 2.22%) f97.67( 95.90%) 549. (0.00000) RY*(26) C 18 s( 0.62%)p 4.57( 2.84%)d 2.61( 1.62%) f99.99( 94.92%) 550. (0.00053) RY*( 1) H 19 s( 98.11%)p 0.02( 1.89%) -0.0014 0.9905 -0.0034 0.0740 -0.0197 0.1140 551. (0.00022) RY*( 2) H 19 s( 99.02%)p 0.01( 0.98%) -0.0009 0.0019 0.9951 0.0619 -0.0674 -0.0379 552. (0.00007) RY*( 3) H 19 s( 0.58%)p99.99( 99.42%) 553. (0.00006) RY*( 4) H 19 s( 0.50%)p99.99( 99.50%) 554. (0.00002) RY*( 5) H 19 s( 1.83%)p53.59( 98.17%) 555. (0.00157) RY*( 1) H 20 s( 99.68%)p 0.00( 0.32%) 0.0013 0.9984 0.0013 -0.0006 0.0427 0.0372 556. (0.00028) RY*( 2) H 20 s( 93.49%)p 0.07( 6.51%) 0.0020 -0.0096 0.9668 -0.1290 0.0022 0.2202 557. (0.00010) RY*( 3) H 20 s( 1.57%)p62.73( 98.43%) -0.0004 -0.0230 0.1231 0.7521 0.6381 -0.1072 558. (0.00005) RY*( 4) H 20 s( 3.10%)p31.26( 96.90%) 559. (0.00003) RY*( 5) H 20 s( 2.19%)p44.62( 97.81%) 560. (0.00034) RY*( 1) H 21 s( 97.56%)p 0.03( 2.44%) 0.0027 0.9877 0.0027 0.0484 -0.0990 -0.1108 561. (0.00021) RY*( 2) H 21 s( 96.15%)p 0.04( 3.85%) -0.0015 -0.0029 0.9806 -0.0984 0.1017 -0.1358 562. (0.00010) RY*( 3) H 21 s( 3.82%)p25.16( 96.18%) 563. (0.00007) RY*( 4) H 21 s( 0.01%)p 1.00( 99.99%) 564. (0.00002) RY*( 5) H 21 s( 2.51%)p38.91( 97.49%) 565. (0.00042) RY*( 1) H 22 s( 97.45%)p 0.03( 2.55%) -0.0021 0.9872 0.0004 0.0229 -0.0402 -0.1527 566. (0.00018) RY*( 2) H 22 s( 98.92%)p 0.01( 1.08%) -0.0016 -0.0052 0.9946 -0.0682 -0.0754 -0.0212 567. (0.00009) RY*( 3) H 22 s( 0.66%)p99.99( 99.34%) 568. (0.00009) RY*( 4) H 22 s( 0.65%)p99.99( 99.35%) 569. (0.00002) RY*( 5) H 22 s( 2.36%)p41.36( 97.64%) 570. (0.00031) RY*( 1) H 23 s( 97.89%)p 0.02( 2.11%) -0.0026 0.9894 0.0012 -0.0743 0.1140 -0.0511 571. (0.00020) RY*( 2) H 23 s( 99.91%)p 0.00( 0.09%) -0.0017 -0.0042 0.9995 -0.0258 0.0131 0.0089 572. (0.00007) RY*( 3) H 23 s( 0.04%)p99.99( 99.96%) 573. (0.00005) RY*( 4) H 23 s( 0.03%)p99.99( 99.97%) 574. (0.00002) RY*( 5) H 23 s( 2.18%)p44.78( 97.82%) 575. (0.00069) RY*( 1) H 24 s( 96.98%)p 0.03( 3.02%) -0.0020 0.9848 -0.0063 -0.0869 -0.0542 -0.1405 576. (0.00017) RY*( 2) H 24 s( 69.80%)p 0.43( 30.20%) -0.0004 0.0697 0.8325 0.3119 0.4440 0.0871 577. (0.00010) RY*( 3) H 24 s( 20.30%)p 3.93( 79.70%) 578. (0.00007) RY*( 4) H 24 s( 11.48%)p 7.71( 88.52%) 579. (0.00001) RY*( 5) H 24 s( 1.48%)p66.56( 98.52%) 580. (0.00037) RY*( 1) H 25 s( 89.88%)p 0.11( 10.12%) -0.0004 0.9370 -0.1442 0.1337 -0.2848 -0.0472 581. (0.00025) RY*( 2) H 25 s( 69.25%)p 0.44( 30.75%) -0.0004 0.2592 0.7908 0.1727 0.5162 0.1057 582. (0.00008) RY*( 3) H 25 s( 7.47%)p12.39( 92.53%) 583. (0.00005) RY*( 4) H 25 s( 28.07%)p 2.56( 71.93%) 584. (0.00002) RY*( 5) H 25 s( 5.36%)p17.64( 94.64%) 585. (0.00266) RY*( 1) C 26 s( 4.70%)p17.51( 82.40%)d 2.60( 12.25%) f 0.14( 0.65%) 0.0000 0.0056 0.2007 0.0821 -0.0013 -0.0210 -0.6630 0.0665 0.0016 -0.1230 0.0118 0.0080 0.6014 -0.0502 -0.0010 0.1943 0.0166 -0.1728 -0.1003 -0.1210 -0.0658 0.0506 0.1509 0.0168 0.0114 -0.0139 -0.0609 0.0105 0.0210 -0.0158 0.0402 586. (0.00191) RY*( 2) C 26 s( 0.67%)p89.36( 59.64%)d58.21( 38.85%) f 1.27( 0.85%) 0.0000 -0.0029 0.0811 0.0018 0.0088 0.0008 -0.3818 -0.0166 0.0181 0.5597 -0.0107 -0.0037 -0.3690 -0.0209 0.0033 0.1957 0.0543 0.1349 -0.1342 0.2942 -0.2882 0.2961 -0.0819 0.2169 -0.0215 -0.0069 -0.0046 -0.0475 -0.0005 -0.0018 0.0755 587. (0.00084) RY*( 3) C 26 s( 4.84%)p14.31( 69.23%)d 5.03( 24.31%) f 0.33( 1.62%) 0.0000 -0.0010 0.2140 -0.0504 0.0041 0.0072 -0.2551 -0.1783 0.0122 -0.5026 -0.0378 0.0033 -0.5729 -0.1139 -0.1833 0.0929 0.1694 -0.0867 -0.1614 0.0677 0.1026 -0.0450 0.3024 -0.1733 0.0015 0.0563 -0.0756 -0.0153 0.0248 -0.0700 -0.0394 588. (0.00050) RY*( 4) C 26 s( 14.23%)p 1.38( 19.56%)d 4.45( 63.30%) f 0.20( 2.91%) 0.0000 0.0002 0.3629 0.1028 -0.0001 -0.0115 0.2895 0.2338 0.0216 -0.1977 -0.0255 -0.0092 0.1294 0.0052 0.2495 -0.2425 0.1143 -0.1441 -0.3457 0.4526 -0.2963 -0.0353 0.0889 0.2382 0.0073 0.0696 -0.0484 -0.1429 -0.0063 0.0082 -0.0365 589. (0.00044) RY*( 5) C 26 s( 12.85%)p 1.83( 23.46%)d 4.50( 57.89%) f 0.45( 5.79%) 0.0000 -0.0010 0.3039 0.1901 -0.0084 0.0080 -0.0706 -0.2959 0.0004 -0.3202 -0.1268 0.0179 -0.0841 -0.1268 0.0373 -0.1872 -0.3456 0.1896 0.0686 -0.2383 -0.1429 0.1727 -0.4479 0.2733 -0.0315 -0.2031 0.0481 -0.0385 0.0103 0.0894 0.0615 590. (0.00030) RY*( 6) C 26 s( 12.04%)p 1.86( 22.35%)d 5.09( 61.33%) f 0.36( 4.28%) 0.0000 -0.0073 0.2000 0.2830 0.0151 0.0001 0.2669 -0.1906 -0.0179 0.0566 0.1913 -0.0036 0.1751 0.2125 -0.4090 0.3010 -0.3260 0.2920 -0.2256 0.1594 0.0284 0.0878 0.1498 -0.2378 -0.0287 -0.0553 -0.0922 -0.1368 0.0720 -0.0689 0.0423 591. (0.00021) RY*( 7) C 26 s( 23.06%)p 0.58( 13.32%)d 2.67( 61.49%) f 0.09( 2.13%) 0.0000 -0.0021 0.3540 0.3245 0.0018 -0.0056 -0.0350 -0.0956 -0.0054 0.3056 -0.1514 -0.0024 -0.0644 0.0480 -0.0745 -0.0320 -0.0495 -0.1687 0.2031 0.0614 0.4605 -0.4124 0.1509 0.3570 -0.0055 0.0109 0.0191 0.0702 -0.0636 0.0843 -0.0690 592. (0.00013) RY*( 8) C 26 s( 56.97%)p 0.45( 25.66%)d 0.28( 15.78%) f 0.03( 1.59%) 0.0000 0.0054 0.5694 -0.4949 -0.0225 0.0017 0.1257 0.1477 0.0126 0.0868 -0.3863 -0.0087 0.0638 0.2407 -0.0554 0.0877 0.1163 0.1096 0.2141 -0.0991 0.0330 0.1731 -0.0381 -0.1825 0.0672 -0.0322 0.0291 0.0475 -0.0094 -0.0835 -0.0150 593. (0.00006) RY*( 9) C 26 s( 9.79%)p 4.07( 39.89%)d 4.96( 48.62%) f 0.17( 1.69%) 594. (0.00005) RY*(10) C 26 s( 24.43%)p 0.81( 19.68%)d 1.98( 48.34%) f 0.31( 7.56%) 595. (0.00003) RY*(11) C 26 s( 6.16%)p 5.21( 32.08%)d 8.84( 54.49%) f 1.18( 7.26%) 596. (0.00001) RY*(12) C 26 s( 11.43%)p 5.91( 67.56%)d 1.75( 19.98%) f 0.09( 1.03%) 597. (0.00001) RY*(13) C 26 s( 1.83%)p 6.87( 12.55%)d46.20( 84.35%) f 0.70( 1.28%) 598. (0.00001) RY*(14) C 26 s( 7.64%)p 8.13( 62.12%)d 3.87( 29.58%) f 0.09( 0.66%) 599. (0.00001) RY*(15) C 26 s( 0.57%)p15.85( 9.04%)d99.99( 69.73%) f36.22( 20.66%) 600. (0.00001) RY*(16) C 26 s( 0.53%)p13.65( 7.30%)d99.99( 91.13%) f 1.94( 1.04%) 601. (0.00000) RY*(17) C 26 s( 1.96%)p 5.90( 11.57%)d42.42( 83.15%) f 1.69( 3.32%) 602. (0.00000) RY*(18) C 26 s( 99.28%)p 0.00( 0.41%)d 0.00( 0.27%) f 0.00( 0.05%) 603. (0.00000) RY*(19) C 26 s( 2.56%)p 5.47( 13.99%)d32.43( 82.96%) f 0.19( 0.50%) 604. (0.00000) RY*(20) C 26 s( 0.05%)p 8.93( 0.42%)d99.99( 7.16%) f99.99( 92.38%) 605. (0.00000) RY*(21) C 26 s( 1.41%)p 1.92( 2.71%)d 7.31( 10.30%) f60.76( 85.59%) 606. (0.00000) RY*(22) C 26 s( 0.14%)p 6.13( 0.86%)d86.11( 12.10%) f99.99( 86.90%) 607. (0.00000) RY*(23) C 26 s( 0.68%)p 4.53( 3.06%)d14.74( 9.96%) f99.99( 86.31%) 608. (0.00000) RY*(24) C 26 s( 0.11%)p 3.48( 0.39%)d41.47( 4.65%) f99.99( 94.84%) 609. (0.00000) RY*(25) C 26 s( 1.83%)p 0.42( 0.77%)d 3.00( 5.51%) f50.14( 91.89%) 610. (0.00000) RY*(26) C 26 s( 0.23%)p 1.78( 0.42%)d 9.10( 2.13%) f99.99( 97.22%) 611. (0.00228) RY*( 1) C 27 s( 2.19%)p38.25( 83.64%)d 6.24( 13.65%) f 0.24( 0.52%) 0.0000 0.0059 0.1473 -0.0118 0.0013 -0.0012 -0.0860 0.1890 -0.0333 -0.7182 0.1475 -0.0130 -0.5008 0.0598 0.0715 0.1841 0.0545 0.0948 0.1952 0.1024 -0.1186 -0.1140 -0.0549 -0.0828 0.0447 -0.0149 0.0037 0.0408 -0.0354 0.0086 0.0048 612. (0.00157) RY*( 2) C 27 s( 3.22%)p15.70( 50.61%)d13.85( 44.65%) f 0.47( 1.51%) 0.0000 -0.0050 0.1776 -0.0248 0.0071 0.0131 0.5359 0.1247 -0.0007 -0.2570 -0.0704 -0.0014 0.3618 0.0358 0.1094 0.0002 0.2588 -0.2294 0.1118 -0.2485 0.1626 -0.3829 0.0387 0.2572 0.0627 -0.0081 0.0119 -0.0350 -0.0709 -0.0542 -0.0424 613. (0.00101) RY*( 3) C 27 s( 0.43%)p99.99( 46.94%)d99.99( 50.51%) f 4.90( 2.12%) 0.0000 0.0007 0.0528 0.0392 0.0001 0.0052 0.3426 0.0870 -0.0008 0.2784 0.0468 0.0030 -0.5060 -0.0934 0.3624 -0.1628 -0.2794 0.0060 -0.0952 0.0680 0.0578 -0.0496 -0.3014 0.3985 0.0430 0.0878 -0.0150 0.0001 0.0419 0.0357 -0.0913 614. (0.00044) RY*( 4) C 27 s( 36.22%)p 1.02( 37.07%)d 0.62( 22.56%) f 0.11( 4.15%) 0.0000 0.0041 0.5221 -0.2992 0.0075 0.0103 -0.4911 -0.1097 0.0006 0.0453 -0.3375 -0.0018 0.0120 -0.0355 0.0933 -0.1503 0.0435 -0.0850 0.2679 0.0131 0.1781 0.0496 -0.0834 0.2686 0.0968 0.0269 -0.1097 -0.0345 -0.1227 -0.0231 -0.0509 615. (0.00028) RY*( 5) C 27 s( 0.24%)p99.99( 44.87%)d99.99( 50.12%) f20.08( 4.77%) 0.0000 0.0044 -0.0257 0.0409 -0.0050 0.0043 -0.0130 -0.0806 0.0079 -0.3628 -0.1743 -0.0210 0.4236 0.3163 0.2271 -0.1350 -0.3115 0.3540 -0.2530 0.2929 -0.0606 0.0698 -0.1296 0.1842 -0.0011 0.0528 -0.0528 0.0855 0.1579 0.0609 -0.0786 616. (0.00023) RY*( 6) C 27 s( 1.10%)p18.49( 20.40%)d69.89( 77.14%) f 1.23( 1.36%) 0.0000 -0.0109 0.1000 0.0295 0.0075 -0.0240 0.3070 -0.3251 -0.0104 -0.0230 -0.0330 -0.0125 0.0401 -0.0054 -0.3495 0.0674 -0.0392 0.1822 0.4018 -0.2096 -0.4152 0.3162 -0.3396 0.1302 0.0321 0.0759 -0.0745 0.0229 -0.0005 0.0181 0.0190 617. (0.00016) RY*( 7) C 27 s( 2.87%)p 5.79( 16.61%)d25.23( 72.35%) f 2.85( 8.18%) 0.0000 0.0058 0.1513 0.0757 0.0014 0.0001 0.1328 -0.0156 -0.0016 -0.1075 -0.1635 0.0053 0.0235 -0.3306 -0.1728 0.3043 0.0266 -0.3390 -0.1974 0.5012 -0.0923 0.2857 0.1509 0.2869 0.0117 -0.0838 0.2365 -0.0458 0.0611 0.0226 0.1113 618. (0.00009) RY*( 8) C 27 s( 24.62%)p 1.12( 27.46%)d 1.77( 43.58%) f 0.18( 4.34%) 619. (0.00009) RY*( 9) C 27 s( 13.49%)p 2.91( 39.24%)d 2.88( 38.91%) f 0.62( 8.37%) 620. (0.00007) RY*(10) C 27 s( 20.93%)p 1.22( 25.55%)d 2.23( 46.70%) f 0.33( 6.83%) 621. (0.00004) RY*(11) C 27 s( 2.01%)p17.51( 35.14%)d28.62( 57.45%) f 2.69( 5.40%) 622. (0.00003) RY*(12) C 27 s( 1.54%)p19.81( 30.42%)d37.73( 57.95%) f 6.57( 10.09%) 623. (0.00001) RY*(13) C 27 s( 29.97%)p 1.14( 34.21%)d 1.10( 32.99%) f 0.09( 2.83%) 624. (0.00000) RY*(14) C 27 s( 41.26%)p 0.06( 2.40%)d 1.29( 53.32%) f 0.07( 3.03%) 625. (0.00001) RY*(15) C 27 s( 7.48%)p 2.06( 15.44%)d 9.57( 71.60%) f 0.73( 5.47%) 626. (0.00001) RY*(16) C 27 s( 3.44%)p12.84( 44.14%)d14.39( 49.45%) f 0.87( 2.98%) 627. (0.00000) RY*(17) C 27 s( 4.00%)p 3.28( 13.11%)d20.71( 82.82%) f 0.02( 0.07%) 628. (0.00000) RY*(18) C 27 s( 2.01%)p 4.58( 9.18%)d44.19( 88.66%) f 0.08( 0.15%) 629. (0.00000) RY*(19) C 27 s( 98.49%)p 0.00( 0.38%)d 0.01( 0.96%) f 0.00( 0.17%) 630. (0.00000) RY*(20) C 27 s( 0.38%)p 3.67( 1.38%)d17.60( 6.62%) f99.99( 91.62%) 631. (0.00000) RY*(21) C 27 s( 0.21%)p 1.12( 0.23%)d18.77( 3.92%) f99.99( 95.63%) 632. (0.00000) RY*(22) C 27 s( 0.41%)p18.22( 7.39%)d22.76( 9.23%) f99.99( 82.98%) 633. (0.00000) RY*(23) C 27 s( 0.17%)p 2.98( 0.52%)d 9.13( 1.58%) f99.99( 97.73%) 634. (0.00000) RY*(24) C 27 s( 1.74%)p 6.70( 11.64%)d10.17( 17.68%) f39.65( 68.94%) 635. (0.00000) RY*(25) C 27 s( 1.17%)p 0.98( 1.14%)d 2.22( 2.60%) f81.26( 95.09%) 636. (0.00000) RY*(26) C 27 s( 0.47%)p 2.72( 1.28%)d 5.52( 2.60%) f99.99( 95.64%) 637. (0.00029) RY*( 1) H 28 s( 98.30%)p 0.02( 1.70%) -0.0022 0.9915 0.0027 -0.1120 0.0575 -0.0332 638. (0.00020) RY*( 2) H 28 s( 99.60%)p 0.00( 0.40%) -0.0020 -0.0064 0.9980 0.0028 0.0614 -0.0137 639. (0.00008) RY*( 3) H 28 s( 0.30%)p99.99( 99.70%) 640. (0.00005) RY*( 4) H 28 s( 0.01%)p 1.00( 99.99%) 641. (0.00002) RY*( 5) H 28 s( 1.83%)p53.67( 98.17%) 642. (0.00118) RY*( 1) H 29 s( 99.78%)p 0.00( 0.22%) 0.0013 0.9989 0.0004 -0.0313 0.0312 0.0169 643. (0.00028) RY*( 2) H 29 s( 95.22%)p 0.05( 4.78%) 0.0013 -0.0046 0.9758 -0.0397 -0.0211 0.2140 644. (0.00008) RY*( 3) H 29 s( 0.41%)p99.99( 99.59%) 645. (0.00005) RY*( 4) H 29 s( 2.80%)p34.77( 97.20%) 646. (0.00003) RY*( 5) H 29 s( 1.82%)p53.80( 98.18%) 647. (0.00132) RY*( 1) H 30 s( 99.46%)p 0.01( 0.54%) 0.0011 0.9973 0.0023 0.0454 0.0418 -0.0395 648. (0.00031) RY*( 2) H 30 s( 95.21%)p 0.05( 4.79%) 0.0013 -0.0153 0.9756 0.0764 0.0386 -0.2015 649. (0.00009) RY*( 3) H 30 s( 0.97%)p99.99( 99.03%) 650. (0.00005) RY*( 4) H 30 s( 2.58%)p37.69( 97.42%) 651. (0.00003) RY*( 5) H 30 s( 1.81%)p54.33( 98.19%) 652. (0.00047) RY*( 1) H 31 s( 93.23%)p 0.07( 6.77%) -0.0005 0.9654 0.0195 0.1350 -0.2048 -0.0867 653. (0.00016) RY*( 2) H 31 s( 28.62%)p 2.49( 71.38%) -0.0038 -0.1318 0.5184 -0.3482 -0.5946 -0.4890 654. (0.00012) RY*( 3) H 31 s( 43.24%)p 1.31( 56.76%) -0.0065 -0.0301 0.6569 0.3159 -0.1536 0.6664 655. (0.00005) RY*( 4) H 31 s( 27.72%)p 2.61( 72.28%) 656. (0.00002) RY*( 5) H 31 s( 7.23%)p12.82( 92.77%) 657. (0.00072) RY*( 1) H 32 s( 97.52%)p 0.03( 2.48%) -0.0020 0.9875 0.0063 -0.1030 -0.0947 0.0723 658. (0.00014) RY*( 2) H 32 s( 2.23%)p43.77( 97.77%) 0.0003 -0.0709 0.1316 -0.6072 -0.5172 -0.5844 659. (0.00011) RY*( 3) H 32 s( 75.23%)p 0.33( 24.77%) -0.0040 -0.0598 0.8653 0.0200 -0.2683 0.4187 660. (0.00005) RY*( 4) H 32 s( 24.48%)p 3.09( 75.52%) 661. (0.00002) RY*( 5) H 32 s( 0.58%)p99.99( 99.42%) 662. (0.00095) RY*( 1) H 33 s( 97.11%)p 0.03( 2.89%) -0.0025 0.9854 0.0006 -0.0651 -0.1571 -0.0064 663. (0.00019) RY*( 2) H 33 s( 85.64%)p 0.17( 14.36%) 0.0002 0.0221 0.9252 0.1225 0.1058 -0.3427 664. (0.00012) RY*( 3) H 33 s( 14.29%)p 6.00( 85.71%) 0.0003 -0.0634 0.3726 -0.1443 -0.3707 0.8360 665. (0.00006) RY*( 4) H 33 s( 2.30%)p42.44( 97.70%) 666. (0.00002) RY*( 5) H 33 s( 0.69%)p99.99( 99.31%) 667. (0.00042) RY*( 1) H 34 s( 96.74%)p 0.03( 3.26%) -0.0003 0.9835 -0.0140 0.1383 -0.0843 0.0796 668. (0.00019) RY*( 2) H 34 s( 50.70%)p 0.97( 49.30%) -0.0002 0.0483 0.7104 0.2557 0.5804 -0.3012 669. (0.00009) RY*( 3) H 34 s( 44.16%)p 1.26( 55.84%) 670. (0.00006) RY*( 4) H 34 s( 2.31%)p42.36( 97.69%) 671. (0.00003) RY*( 5) H 34 s( 6.12%)p15.33( 93.88%) 672. (0.00029) RY*( 1) H 35 s( 79.39%)p 0.26( 20.61%) -0.0020 0.8848 -0.1050 -0.1634 -0.2615 0.3331 673. (0.00017) RY*( 2) H 35 s( 43.52%)p 1.30( 56.48%) 0.0012 0.3826 0.5374 0.0692 0.7007 -0.2627 674. (0.00008) RY*( 3) H 35 s( 54.10%)p 0.85( 45.90%) 675. (0.00005) RY*( 4) H 35 s( 12.52%)p 6.99( 87.48%) 676. (0.00002) RY*( 5) H 35 s( 10.50%)p 8.53( 89.50%) 677. (0.00034) RY*( 1) H 36 s( 96.51%)p 0.04( 3.49%) -0.0033 0.9824 0.0054 -0.0527 0.0079 -0.1791 678. (0.00019) RY*( 2) H 36 s( 99.57%)p 0.00( 0.43%) -0.0021 -0.0135 0.9978 -0.0288 0.0485 -0.0331 679. (0.00008) RY*( 3) H 36 s( 0.05%)p99.99( 99.95%) 680. (0.00008) RY*( 4) H 36 s( 0.21%)p99.99( 99.79%) 681. (0.00002) RY*( 5) H 36 s( 3.71%)p25.97( 96.29%) 682. (0.00035) RY*( 1) H 37 s( 97.16%)p 0.03( 2.84%) -0.0030 0.9857 0.0005 -0.0861 0.0608 0.1316 683. (0.00020) RY*( 2) H 37 s( 99.53%)p 0.00( 0.47%) -0.0017 -0.0042 0.9976 0.0053 0.0683 -0.0010 684. (0.00007) RY*( 3) H 37 s( 0.00%)p 1.00(100.00%) 685. (0.00008) RY*( 4) H 37 s( 0.42%)p99.99( 99.58%) 686. (0.00002) RY*( 5) H 37 s( 2.94%)p32.98( 97.06%) 687. (0.00612) RY*( 1) C 38 s( 0.66%)p99.99( 93.36%)d 8.60( 5.66%) f 0.49( 0.32%) 0.0000 0.0312 0.0608 -0.0434 -0.0063 0.0247 -0.8287 -0.0574 0.0030 0.0992 0.0106 -0.0164 0.4814 0.0323 0.0723 -0.0105 0.0651 0.0935 0.0550 -0.0615 0.0439 -0.1524 0.0737 -0.0298 0.0225 -0.0101 0.0227 0.0076 -0.0156 -0.0412 -0.0099 688. (0.00375) RY*( 2) C 38 s( 52.18%)p 0.40( 21.02%)d 0.50( 25.87%) f 0.02( 0.93%) 0.0000 -0.0068 0.7173 0.0851 0.0009 -0.0372 -0.1032 -0.0361 -0.0174 -0.4070 -0.0602 0.0227 -0.1501 -0.0649 -0.2267 0.0782 -0.3914 0.1494 0.1063 -0.0547 0.0909 -0.0278 0.0344 -0.0351 0.0137 0.0634 0.0043 -0.0511 0.0201 0.0444 0.0076 689. (0.00166) RY*( 3) C 38 s( 23.71%)p 2.50( 59.27%)d 0.70( 16.63%) f 0.02( 0.39%) 0.0000 0.0050 0.4751 0.1064 0.0047 -0.0194 0.3548 0.0842 0.0045 0.4559 0.0123 0.0121 0.4941 0.0836 -0.1212 -0.0113 0.1630 -0.0724 -0.0359 0.0102 0.1690 -0.0943 -0.2704 0.0881 -0.0155 -0.0058 -0.0432 -0.0232 -0.0094 0.0327 -0.0062 690. (0.00146) RY*( 4) C 38 s( 0.46%)p99.99( 88.23%)d24.12( 11.14%) f 0.36( 0.17%) 0.0000 -0.0057 0.0676 -0.0010 0.0040 -0.0076 -0.2460 -0.0300 0.0221 0.7258 -0.0925 -0.0063 -0.5327 -0.0347 -0.2880 0.0233 -0.1277 0.0589 0.0715 0.0237 -0.0285 0.0120 0.0146 -0.0369 0.0157 0.0076 0.0047 0.0013 0.0284 0.0182 -0.0139 691. (0.00128) RY*( 5) C 38 s( 21.05%)p 0.16( 3.40%)d 3.55( 74.61%) f 0.04( 0.95%) 0.0000 0.0250 0.4197 0.1836 0.0018 -0.0074 -0.0319 0.0283 0.0233 0.1010 0.0217 -0.0098 -0.1416 -0.0267 0.5310 -0.1246 0.2679 -0.1686 -0.1409 0.0403 -0.4248 0.1344 0.3332 -0.1320 -0.0269 0.0101 -0.0374 -0.0161 0.0645 0.0531 0.0017 692. (0.00078) RY*( 6) C 38 s( 0.22%)p28.85( 6.37%)d99.99( 90.47%) f13.32( 2.94%) 0.0000 0.0036 0.0088 0.0429 0.0165 0.0240 -0.1817 -0.0464 -0.0201 -0.1545 -0.0476 -0.0119 0.0211 0.0292 -0.3806 0.0377 0.1832 -0.1033 -0.2215 -0.0379 -0.5878 0.2553 -0.4790 0.1538 -0.0052 0.0102 -0.0376 -0.0888 0.0108 0.1404 0.0123 693. (0.00049) RY*( 7) C 38 s( 4.15%)p 1.85( 7.67%)d21.08( 87.49%) f 0.17( 0.69%) 0.0000 0.0163 -0.0377 0.1985 -0.0204 -0.0023 0.0508 0.1503 -0.0147 -0.0289 -0.1165 -0.0039 0.0115 0.1917 -0.1998 -0.2019 0.2461 0.0517 0.4823 -0.5709 -0.0379 0.1918 0.2834 0.2321 -0.0505 0.0300 0.0228 0.0050 -0.0414 -0.0031 -0.0349 694. (0.00035) RY*( 8) C 38 s( 3.76%)p 2.06( 7.76%)d23.41( 88.02%) f 0.12( 0.46%) 0.0000 0.0167 -0.0286 0.1899 -0.0212 0.0069 -0.0080 0.1022 -0.0187 -0.1194 -0.1745 0.0037 -0.0111 0.1476 -0.2563 0.3989 0.3213 -0.2603 0.3619 0.4291 -0.0715 -0.2598 0.1485 -0.2732 0.0238 0.0059 -0.0348 -0.0135 0.0170 -0.0227 0.0428 695. (0.00028) RY*( 9) C 38 s( 0.02%)p99.99( 13.16%)d99.99( 83.46%) f99.99( 3.37%) 0.0000 0.0035 0.0010 0.0121 0.0019 0.0049 0.0236 -0.0754 -0.0338 -0.0589 0.3344 0.0099 0.0426 -0.0835 -0.3289 -0.6970 0.1244 0.1482 0.0794 0.3408 -0.0284 0.0078 0.1000 -0.2645 0.0549 0.0756 -0.0833 0.0917 -0.0719 0.0550 -0.0370 696. (0.00021) RY*(10) C 38 s( 6.31%)p 3.61( 22.76%)d10.05( 63.43%) f 1.19( 7.50%) 0.0000 -0.0161 -0.1753 0.1791 0.0062 0.0149 0.1604 -0.1103 0.0079 0.1620 -0.1337 0.0088 0.3803 -0.0242 -0.0263 0.1363 -0.4599 0.1911 0.1049 -0.0047 -0.3108 0.2974 0.1620 -0.3804 -0.0365 0.1646 -0.1187 -0.1486 0.0816 -0.0079 -0.0606 697. (0.00014) RY*(11) C 38 s( 1.07%)p15.42( 16.43%)d75.46( 80.37%) f 2.00( 2.13%) 0.0000 0.0021 -0.0302 0.0986 0.0013 0.0036 0.0343 -0.1159 0.0092 0.0136 0.3140 -0.0007 0.0714 -0.2138 -0.3820 0.2914 0.1564 -0.0617 -0.4901 -0.1848 0.1117 0.0053 0.5067 0.0323 -0.0207 0.0729 0.0479 -0.0839 -0.0197 0.0482 0.0598 698. (0.00009) RY*(12) C 38 s( 35.00%)p 0.64( 22.25%)d 0.99( 34.48%) f 0.24( 8.26%) 699. (0.00008) RY*(13) C 38 s( 5.27%)p 7.54( 39.69%)d 5.40( 28.41%) f 5.06( 26.63%) 700. (0.00006) RY*(14) C 38 s( 4.17%)p10.20( 42.56%)d11.60( 48.42%) f 1.16( 4.84%) 701. (0.00006) RY*(15) C 38 s( 29.38%)p 0.74( 21.60%)d 1.16( 34.19%) f 0.50( 14.83%) 702. (0.00001) RY*(16) C 38 s( 1.26%)p30.13( 37.87%)d45.79( 57.56%) f 2.64( 3.31%) 703. (0.00001) RY*(17) C 38 s( 0.62%)p62.13( 38.55%)d93.36( 57.93%) f 4.67( 2.90%) 704. (0.00002) RY*(18) C 38 s( 3.65%)p 4.00( 14.63%)d15.26( 55.76%) f 7.10( 25.95%) 705. (0.00002) RY*(19) C 38 s( 11.61%)p 0.48( 5.61%)d 0.50( 5.75%) f 6.64( 77.04%) 706. (0.00001) RY*(20) C 38 s( 0.05%)p29.48( 1.58%)d75.30( 4.03%) f99.99( 94.33%) 707. (0.00000) RY*(21) C 38 s( 1.01%)p 4.44( 4.47%)d 6.57( 6.62%) f87.30( 87.90%) 708. (0.00000) RY*(22) C 38 s( 1.11%)p 4.10( 4.55%)d 8.56( 9.51%) f76.37( 84.83%) 709. (0.00000) RY*(23) C 38 s( 90.20%)p 0.01( 1.00%)d 0.01( 1.14%) f 0.08( 7.65%) 710. (0.00001) RY*(24) C 38 s( 0.28%)p46.05( 12.79%)d19.44( 5.40%) f99.99( 81.54%) 711. (0.00000) RY*(25) C 38 s( 2.23%)p 1.40( 3.12%)d 6.90( 15.40%) f35.51( 79.25%) 712. (0.00001) RY*(26) C 38 s( 0.66%)p16.40( 10.86%)d11.57( 7.67%) f99.99( 80.81%) 713. (0.00643) RY*( 1) C 39 s( 2.81%)p30.62( 85.98%)d 3.98( 11.18%) f 0.01( 0.03%) 0.0000 0.0025 0.1669 0.0147 -0.0024 -0.0115 -0.4838 0.0010 0.0146 0.7885 0.0281 0.0066 0.0524 -0.0098 0.1200 -0.2174 -0.0450 0.1162 -0.0804 0.0740 -0.0090 -0.1169 0.0356 -0.0873 0.0099 0.0019 -0.0036 0.0022 0.0016 0.0055 -0.0133 714. (0.00199) RY*( 2) C 39 s( 0.19%)p99.99( 82.13%)d93.51( 17.34%) f 1.85( 0.34%) 0.0000 0.0055 0.0417 0.0092 -0.0020 0.0151 -0.6016 -0.0822 0.0099 -0.4476 -0.0373 -0.0143 0.4889 0.1068 0.1957 -0.0777 0.2034 -0.0563 -0.1293 0.0836 -0.2149 0.1079 0.0538 0.0109 0.0220 -0.0109 0.0282 -0.0418 0.0012 -0.0152 0.0074 715. (0.00134) RY*( 3) C 39 s( 34.16%)p 0.85( 29.09%)d 1.02( 34.92%) f 0.05( 1.83%) 0.0000 -0.0035 0.5544 -0.1848 0.0036 0.0048 0.2423 0.0593 0.0003 0.1648 -0.0891 0.0030 0.4339 -0.0730 -0.3070 0.2358 0.1171 0.0190 0.1755 -0.0300 -0.3308 0.1233 -0.1701 -0.0044 -0.0128 0.0217 -0.0005 -0.0739 0.0446 0.0786 -0.0635 716. (0.00127) RY*( 4) C 39 s( 17.78%)p 3.17( 56.45%)d 1.37( 24.44%) f 0.07( 1.33%) 0.0000 -0.0002 0.4044 -0.1195 -0.0002 -0.0032 -0.3242 0.1000 -0.0033 -0.1420 -0.0115 -0.0006 -0.6463 0.1064 -0.2794 0.0426 0.2509 -0.1183 -0.1699 0.0135 -0.0686 0.0152 -0.0819 0.2165 0.0435 -0.0424 -0.0567 -0.0402 0.0600 0.0341 0.0036 717. (0.00087) RY*( 5) C 39 s( 0.07%)p99.99( 20.76%)d99.99( 77.22%) f28.62( 1.96%) 0.0000 0.0150 -0.0147 0.0149 -0.0046 -0.0224 0.3502 -0.1444 -0.0104 0.1455 -0.0438 0.0168 -0.1932 0.0525 0.3829 -0.2401 0.3447 -0.1731 -0.1518 0.2268 -0.4245 0.3612 0.1607 -0.0900 0.0707 -0.0136 0.0201 -0.0120 0.0459 -0.0184 -0.1068 718. (0.00034) RY*( 6) C 39 s( 0.07%)p91.07( 6.02%)d99.99( 93.51%) f 6.15( 0.41%) 0.0000 0.0001 0.0224 0.0126 -0.0002 0.0013 0.1081 0.0873 -0.0009 0.0437 0.0409 0.0027 0.1205 0.1509 0.0475 -0.3650 -0.1801 -0.2424 0.1435 -0.1504 -0.1913 -0.2145 0.1323 0.7518 -0.0181 0.0383 -0.0107 -0.0239 -0.0097 -0.0386 0.0004 719. (0.00017) RY*( 7) C 39 s( 3.54%)p12.36( 43.79%)d13.07( 46.31%) f 1.79( 6.35%) 0.0000 0.0066 0.1698 0.0810 -0.0011 0.0156 0.0172 0.5506 -0.0044 -0.0196 0.2339 -0.0083 0.0961 -0.2641 0.1979 -0.0709 0.3282 -0.1770 0.2388 0.1024 0.4306 0.1018 0.1263 0.0256 0.0375 -0.1365 0.0632 0.0094 0.1437 -0.0870 -0.1058 720. (0.00016) RY*( 8) C 39 s( 38.81%)p 0.31( 12.19%)d 1.21( 47.02%) f 0.05( 1.97%) 0.0000 -0.0023 0.6184 0.0715 -0.0243 0.0198 0.1525 -0.1606 -0.0205 -0.1942 -0.1711 -0.0008 -0.0045 0.0711 0.2718 -0.1126 -0.4217 0.0982 -0.2274 0.0870 0.2833 -0.0331 0.2240 -0.0735 -0.0135 -0.0083 0.0319 0.0344 0.0330 -0.0493 -0.1172 721. (0.00010) RY*( 9) C 39 s( 0.12%)p99.99( 23.64%)d99.99( 69.09%) f57.21( 7.15%) 0.0000 0.0014 -0.0121 0.0046 0.0329 -0.0144 0.2320 0.3440 -0.0051 -0.0168 0.1494 0.0106 0.1463 0.1409 0.0886 0.0048 0.1612 0.1741 -0.5904 0.1435 -0.0295 -0.4074 -0.2993 0.0326 0.1881 0.0078 0.0069 -0.0447 -0.1782 0.0432 0.0193 722. (0.00008) RY*(10) C 39 s( 37.49%)p 0.92( 34.61%)d 0.30( 11.23%) f 0.44( 16.67%) 723. (0.00006) RY*(11) C 39 s( 1.48%)p34.47( 51.07%)d28.99( 42.96%) f 3.03( 4.49%) 724. (0.00005) RY*(12) C 39 s( 1.45%)p 2.49( 3.62%)d63.60( 92.36%) f 1.77( 2.57%) 725. (0.00003) RY*(13) C 39 s( 0.77%)p68.96( 53.20%)d38.19( 29.46%) f21.48( 16.57%) 726. (0.00002) RY*(14) C 39 s( 8.25%)p 0.23( 1.90%)d 7.41( 61.15%) f 3.48( 28.69%) 727. (0.00001) RY*(15) C 39 s( 0.92%)p 3.90( 3.58%)d99.99( 93.85%) f 1.80( 1.65%) 728. (0.00001) RY*(16) C 39 s( 6.59%)p 0.92( 6.09%)d11.94( 78.66%) f 1.31( 8.65%) 729. (0.00001) RY*(17) C 39 s( 8.14%)p 0.46( 3.71%)d 8.76( 71.30%) f 2.07( 16.85%) 730. (0.00001) RY*(18) C 39 s( 26.96%)p 2.16( 58.25%)d 0.40( 10.77%) f 0.15( 4.02%) 731. (0.00000) RY*(19) C 39 s( 92.92%)p 0.01( 0.56%)d 0.06( 5.83%) f 0.01( 0.70%) 732. (0.00000) RY*(20) C 39 s( 0.44%)p 6.30( 2.77%)d52.75( 23.18%) f99.99( 73.62%) 733. (0.00000) RY*(21) C 39 s( 0.93%)p 7.84( 7.32%)d 4.06( 3.79%) f94.11( 87.95%) 734. (0.00001) RY*(22) C 39 s( 1.21%)p 0.74( 0.89%)d 4.25( 5.12%) f76.99( 92.78%) 735. (0.00000) RY*(23) C 39 s( 0.26%)p 2.44( 0.63%)d85.09( 21.99%) f99.99( 77.12%) 736. (0.00000) RY*(24) C 39 s( 11.96%)p 0.13( 1.53%)d 1.02( 12.19%) f 6.21( 74.32%) 737. (0.00001) RY*(25) C 39 s( 0.41%)p 1.64( 0.67%)d 5.63( 2.31%) f99.99( 96.60%) 738. (0.00001) RY*(26) C 39 s( 2.30%)p 4.27( 9.84%)d 5.45( 12.54%) f32.71( 75.32%) 739. (0.00686) RY*( 1) C 40 s( 2.39%)p36.53( 87.28%)d 4.31( 10.29%) f 0.02( 0.04%) 0.0000 0.0024 0.1537 0.0163 -0.0031 -0.0109 -0.3798 0.0119 -0.0116 -0.6956 -0.0339 0.0120 0.4929 0.0070 -0.1258 0.2002 0.0253 0.0074 0.0581 -0.1619 -0.0241 -0.1109 -0.0473 0.0401 0.0005 -0.0011 0.0059 -0.0165 0.0016 -0.0028 0.0094 740. (0.00188) RY*( 2) C 40 s( 0.68%)p99.99( 80.15%)d27.86( 18.83%) f 0.51( 0.35%) 0.0000 0.0046 0.0795 0.0204 -0.0016 0.0167 -0.6551 -0.1213 -0.0113 0.5563 0.0805 -0.0064 0.1930 0.0631 -0.1326 0.0788 0.2833 -0.0944 0.0349 0.0052 -0.2323 0.1314 -0.0332 0.0422 0.0487 0.0099 0.0035 -0.0085 -0.0183 0.0049 -0.0234 741. (0.00151) RY*( 3) C 40 s( 46.10%)p 0.16( 7.29%)d 0.95( 43.91%) f 0.06( 2.70%) 0.0000 -0.0016 0.6446 -0.2134 0.0027 0.0018 0.1675 0.0632 0.0037 -0.0149 0.0510 0.0058 0.1684 -0.0980 0.2796 -0.1403 0.0434 0.0558 -0.3788 0.1517 -0.3567 0.1735 0.1044 -0.0386 0.0179 0.0480 -0.0452 -0.1097 -0.0125 0.0835 0.0562 742. (0.00125) RY*( 4) C 40 s( 2.88%)p27.31( 78.66%)d 6.09( 17.54%) f 0.32( 0.92%) 0.0000 0.0010 0.1645 -0.0418 -0.0010 -0.0107 -0.3998 0.0775 -0.0044 -0.2990 0.0739 -0.0113 -0.7152 0.1190 0.2306 -0.0651 0.0531 -0.1126 0.0684 0.1203 -0.1209 -0.0634 -0.2118 0.1409 -0.0281 -0.0131 0.0359 -0.0285 -0.0430 0.0605 -0.0248 743. (0.00080) RY*( 5) C 40 s( 0.46%)p52.06( 23.92%)d99.99( 73.36%) f 4.92( 2.26%) 0.0000 0.0157 -0.0079 0.0654 -0.0018 -0.0224 0.3929 -0.1712 0.0155 -0.1761 0.0491 0.0093 -0.1370 0.0500 -0.2861 0.2783 0.4968 -0.3131 0.1375 -0.0651 -0.2920 0.3320 -0.0187 0.1027 0.0384 0.0354 0.0568 -0.0512 -0.0903 -0.0304 0.0705 744. (0.00036) RY*( 6) C 40 s( 0.21%)p19.30( 4.10%)d99.99( 95.25%) f 2.04( 0.43%) 0.0000 0.0000 0.0390 0.0245 -0.0020 -0.0049 0.0769 0.0579 -0.0015 0.0443 0.0736 -0.0095 0.0977 0.1214 -0.1927 0.0485 -0.1038 -0.4270 -0.0581 0.4908 -0.0735 -0.5193 0.2630 0.3626 0.0001 0.0386 -0.0286 -0.0024 0.0130 -0.0330 -0.0278 745. (0.00023) RY*( 7) C 40 s( 19.08%)p 1.40( 26.80%)d 2.77( 52.93%) f 0.06( 1.18%) 0.0000 0.0066 0.3944 0.1869 0.0177 0.0146 0.1349 0.3074 0.0059 0.1364 0.1114 -0.0141 0.1397 0.3231 0.2771 -0.0367 0.2301 -0.0875 0.4673 -0.1471 0.3763 -0.0451 0.0196 0.0808 0.0180 -0.0360 -0.0273 0.0405 -0.0378 0.0358 0.0716 746. (0.00016) RY*( 8) C 40 s( 32.34%)p 0.85( 27.44%)d 1.16( 37.58%) f 0.08( 2.64%) 0.0000 -0.0098 0.5107 0.2495 -0.0133 0.0100 0.0444 -0.4799 0.0173 0.0602 0.1017 -0.0087 -0.1507 0.0708 -0.3956 0.0017 -0.4101 0.0890 0.1306 -0.0537 0.0574 -0.0226 -0.1072 -0.0888 -0.0788 -0.0111 0.0143 0.0549 0.0586 -0.0816 0.0821 747. (0.00013) RY*( 9) C 40 s( 7.27%)p 6.17( 44.82%)d 4.91( 35.65%) f 1.69( 12.26%) 0.0000 -0.0016 -0.1887 0.1887 0.0381 -0.0197 0.1460 -0.2837 -0.0017 -0.0376 0.2271 0.0097 0.1611 0.5166 0.2306 -0.1669 0.1148 0.1318 -0.2024 -0.0681 -0.2593 -0.1946 -0.3033 0.0474 -0.0217 -0.1663 0.0257 0.0569 0.2532 0.0330 -0.1593 748. (0.00008) RY*(10) C 40 s( 13.85%)p 1.55( 21.52%)d 4.04( 56.01%) f 0.62( 8.62%) 749. (0.00007) RY*(11) C 40 s( 6.86%)p 8.77( 60.20%)d 3.65( 25.07%) f 1.15( 7.87%) 750. (0.00005) RY*(12) C 40 s( 2.46%)p 4.07( 9.99%)d32.26( 79.20%) f 3.40( 8.35%) 751. (0.00002) RY*(13) C 40 s( 37.81%)p 1.00( 37.94%)d 0.33( 12.58%) f 0.31( 11.68%) 752. (0.00003) RY*(14) C 40 s( 5.84%)p 0.54( 3.15%)d 6.34( 37.08%) f 9.23( 53.92%) 753. (0.00003) RY*(15) C 40 s( 8.23%)p 1.84( 15.14%)d 6.07( 49.95%) f 3.24( 26.67%) 754. (0.00002) RY*(16) C 40 s( 0.13%)p99.99( 23.54%)d99.99( 62.29%) f99.99( 14.04%) 755. (0.00000) RY*(17) C 40 s( 2.18%)p 5.43( 11.82%)d37.26( 81.14%) f 2.23( 4.86%) 756. (0.00000) RY*(18) C 40 s( 97.37%)p 0.01( 0.66%)d 0.01( 0.95%) f 0.01( 1.03%) 757. (0.00000) RY*(19) C 40 s( 0.45%)p16.36( 7.41%)d99.99( 91.82%) f 0.68( 0.31%) 758. (0.00000) RY*(20) C 40 s( 0.12%)p13.89( 1.72%)d99.99( 17.73%) f99.99( 80.43%) 759. (0.00000) RY*(21) C 40 s( 1.22%)p 3.46( 4.21%)d 1.45( 1.77%) f76.31( 92.81%) 760. (0.00000) RY*(22) C 40 s( 0.27%)p 7.91( 2.13%)d19.42( 5.23%) f99.99( 92.37%) 761. (0.00000) RY*(23) C 40 s( 0.43%)p10.63( 4.57%)d27.81( 11.94%) f99.99( 83.07%) 762. (0.00001) RY*(24) C 40 s( 5.48%)p 1.64( 8.99%)d 5.33( 29.19%) f10.28( 56.34%) 763. (0.00000) RY*(25) C 40 s( 1.52%)p 1.11( 1.68%)d 2.96( 4.50%) f60.64( 92.29%) 764. (0.00001) RY*(26) C 40 s( 4.41%)p 1.17( 5.18%)d10.87( 47.92%) f 9.63( 42.49%) 765. (0.00527) RY*( 1) C 41 s( 2.60%)p32.02( 83.41%)d 5.32( 13.85%) f 0.05( 0.13%) 0.0000 0.0058 0.1511 0.0559 0.0076 0.0064 0.2797 -0.0023 0.0198 0.7411 0.0711 -0.0111 -0.4479 -0.0205 0.0149 0.1819 -0.0466 0.0395 0.0600 -0.1969 0.1309 -0.2005 0.0411 0.0086 0.0035 0.0012 0.0160 -0.0231 -0.0105 -0.0085 0.0175 766. (0.00191) RY*( 2) C 41 s( 0.01%)p 1.00( 92.40%)d 0.08( 7.49%) f 0.00( 0.10%) 0.0000 0.0022 0.0093 -0.0004 -0.0019 0.0254 -0.7426 -0.2197 -0.0201 0.4155 0.1792 -0.0080 0.3360 0.0741 0.1119 -0.1020 -0.0603 0.0730 0.0181 -0.0059 0.1478 -0.1212 0.0576 -0.0529 -0.0102 0.0071 0.0015 -0.0053 -0.0141 0.0009 0.0241 767. (0.00120) RY*( 3) C 41 s( 0.01%)p 1.00( 82.63%)d 0.20( 16.63%) f 0.01( 0.74%) 0.0000 -0.0003 -0.0059 0.0065 0.0000 -0.0072 -0.4788 0.0531 -0.0052 -0.2544 0.0280 -0.0132 -0.7216 0.0881 -0.1870 0.0821 -0.0299 0.0040 -0.1707 0.0829 0.0042 -0.0091 0.2725 -0.1152 -0.0214 -0.0375 0.0424 0.0063 -0.0371 0.0431 -0.0207 768. (0.00095) RY*( 4) C 41 s( 65.92%)p 0.01( 0.94%)d 0.49( 32.45%) f 0.01( 0.70%) 0.0000 -0.0072 0.7962 -0.1580 0.0118 -0.0058 0.0464 0.0573 -0.0011 -0.0242 0.0331 0.0047 -0.0250 -0.0398 0.2861 -0.2806 -0.1304 0.1218 -0.2569 0.2266 -0.0668 0.0841 0.0318 -0.0470 -0.0051 -0.0159 0.0233 0.0404 -0.0108 -0.0652 -0.0111 769. (0.00050) RY*( 5) C 41 s( 0.45%)p30.78( 13.93%)d99.99( 83.43%) f 4.85( 2.19%) 0.0000 -0.0090 0.0442 0.0365 0.0340 0.0245 -0.1559 -0.0020 -0.0153 0.3179 -0.0995 -0.0097 -0.0082 0.0547 -0.1569 0.2309 0.1149 -0.2568 -0.2227 0.1161 -0.4444 0.5689 -0.2313 0.1988 0.0543 0.0088 -0.0468 0.0866 -0.0078 0.0144 -0.0946 770. (0.00031) RY*( 6) C 41 s( 0.12%)p12.73( 1.57%)d99.99( 97.09%) f 9.80( 1.21%) 0.0000 -0.0018 0.0244 0.0253 -0.0001 -0.0042 -0.0055 -0.1050 -0.0031 -0.0021 -0.0113 -0.0033 -0.0157 -0.0655 0.0236 0.0635 -0.2952 -0.4099 0.2527 0.4764 -0.2800 -0.4419 0.1253 0.3618 0.0623 -0.0291 -0.0184 0.0436 0.0426 0.0203 0.0541 771. (0.00015) RY*( 7) C 41 s( 2.15%)p39.13( 84.01%)d 2.77( 5.94%) f 3.68( 7.90%) 0.0000 0.0026 -0.0214 0.1449 -0.0008 0.0165 -0.1996 0.7080 -0.0062 0.1298 -0.4415 -0.0095 0.0712 -0.2859 0.1368 -0.0569 0.1222 -0.0732 0.0162 -0.0060 -0.0273 -0.0981 0.0800 -0.0115 -0.0066 0.0372 0.0775 -0.1366 -0.1234 -0.0112 0.1938 772. (0.00012) RY*( 8) C 41 s( 26.41%)p 0.25( 6.69%)d 2.25( 59.42%) f 0.28( 7.48%) 0.0000 0.0019 0.5012 0.0436 -0.1048 -0.0019 -0.1086 0.0824 -0.0227 -0.1214 0.0706 0.0109 0.1301 -0.1050 -0.5522 0.2348 -0.0270 -0.0993 0.3862 -0.1475 0.1963 0.0668 -0.0952 0.0247 -0.0770 0.0294 -0.0517 -0.1538 0.0570 0.1674 0.1023 773. (0.00007) RY*( 9) C 41 s( 1.13%)p13.86( 15.72%)d68.45( 77.64%) f 4.86( 5.51%) 774. (0.00005) RY*(10) C 41 s( 2.17%)p 3.02( 6.55%)d41.62( 90.13%) f 0.54( 1.16%) 775. (0.00005) RY*(11) C 41 s( 80.59%)p 0.04( 3.35%)d 0.11( 8.98%) f 0.09( 7.08%) 776. (0.00003) RY*(12) C 41 s( 6.70%)p 4.52( 30.25%)d 7.00( 46.88%) f 2.41( 16.18%) 777. (0.00000) RY*(13) C 41 s( 2.74%)p11.32( 31.06%)d23.07( 63.27%) f 1.07( 2.93%) 778. (0.00000) RY*(14) C 41 s( 0.43%)p12.40( 5.32%)d99.99( 93.43%) f 1.91( 0.82%) 779. (0.00000) RY*(15) C 41 s( 0.42%)p26.47( 11.16%)d99.99( 85.82%) f 6.16( 2.60%) 780. (0.00000) RY*(16) C 41 s( 97.42%)p 0.01( 0.70%)d 0.02( 1.75%) f 0.00( 0.13%) 781. (0.00001) RY*(17) C 41 s( 0.22%)p99.99( 92.59%)d21.36( 4.73%) f11.15( 2.47%) 782. (0.00001) RY*(18) C 41 s( 0.53%)p31.57( 16.85%)d99.99( 82.17%) f 0.84( 0.45%) 783. (0.00000) RY*(19) C 41 s( 3.43%)p 0.71( 2.45%)d26.98( 92.55%) f 0.46( 1.57%) 784. (0.00000) RY*(20) C 41 s( 3.21%)p 0.20( 0.64%)d 0.71( 2.29%) f29.24( 93.85%) 785. (0.00000) RY*(21) C 41 s( 0.19%)p 6.93( 1.32%)d11.51( 2.20%) f99.99( 96.29%) 786. (0.00000) RY*(22) C 41 s( 0.17%)p 3.99( 0.68%)d16.13( 2.75%) f99.99( 96.40%) 787. (0.00000) RY*(23) C 41 s( 0.65%)p 3.70( 2.41%)d19.31( 12.59%) f99.99( 84.34%) 788. (0.00000) RY*(24) C 41 s( 0.86%)p 5.67( 4.88%)d 7.34( 6.32%) f99.99( 87.94%) 789. (0.00000) RY*(25) C 41 s( 1.39%)p 0.24( 0.33%)d 2.44( 3.39%) f68.40( 94.89%) 790. (0.00001) RY*(26) C 41 s( 0.13%)p67.79( 8.52%)d51.49( 6.47%) f99.99( 84.89%) 791. (0.00081) RY*( 1) H 42 s( 99.64%)p 0.00( 0.36%) 0.0008 0.9982 0.0001 -0.0505 -0.0308 -0.0118 792. (0.00025) RY*( 2) H 42 s( 95.98%)p 0.04( 4.02%) 0.0014 -0.0055 0.9797 0.0062 -0.1971 0.0355 793. (0.00007) RY*( 3) H 42 s( 1.66%)p59.16( 98.34%) 794. (0.00007) RY*( 4) H 42 s( 0.42%)p99.99( 99.58%) 795. (0.00003) RY*( 5) H 42 s( 2.33%)p41.96( 97.67%) 796. (0.00527) RY*( 1) C 43 s( 2.41%)p34.62( 83.47%)d 5.80( 13.99%) f 0.05( 0.13%) 0.0000 0.0058 0.1440 0.0575 0.0071 0.0102 0.4179 0.0141 -0.0216 -0.8087 -0.0660 0.0016 0.0241 0.0190 0.0120 -0.2123 -0.0428 0.1340 0.0641 0.0230 0.1299 -0.1973 0.0415 -0.1130 0.0248 -0.0007 -0.0023 0.0044 0.0020 0.0007 -0.0260 797. (0.00193) RY*( 2) C 43 s( 0.14%)p99.99( 92.45%)d52.57( 7.30%) f 0.83( 0.11%) 0.0000 -0.0031 0.0368 0.0027 0.0037 -0.0225 0.6776 0.1884 -0.0152 0.2760 0.1406 0.0199 -0.5529 -0.1644 0.0635 -0.0686 0.0126 -0.0282 -0.1080 0.0915 -0.1601 0.1325 -0.0082 0.0061 -0.0005 0.0069 0.0077 -0.0131 -0.0183 -0.0033 0.0229 798. (0.00123) RY*( 3) C 43 s( 0.32%)p99.99( 81.75%)d54.31( 17.17%) f 2.41( 0.76%) 0.0000 -0.0001 0.0498 -0.0260 0.0014 0.0058 0.4802 -0.0507 0.0036 0.2650 -0.0261 0.0108 0.7115 -0.0838 -0.0884 0.0824 0.1784 -0.0568 -0.2469 0.1248 0.1900 -0.0612 -0.0656 -0.0376 -0.0402 0.0603 0.0202 -0.0076 -0.0136 -0.0154 -0.0383 799. (0.00096) RY*( 4) C 43 s( 68.12%)p 0.01( 0.62%)d 0.45( 30.63%) f 0.01( 0.63%) 0.0000 -0.0069 0.8120 -0.1474 0.0107 -0.0078 -0.0044 0.0205 0.0035 -0.0011 -0.0539 0.0042 -0.0515 0.0092 -0.3435 0.3275 -0.0258 -0.0130 0.1335 -0.1261 -0.0584 0.0624 -0.1460 0.1336 -0.0029 -0.0004 0.0145 0.0400 -0.0386 -0.0522 0.0172 800. (0.00052) RY*( 5) C 43 s( 0.76%)p18.60( 14.23%)d99.99( 82.94%) f 2.70( 2.07%) 0.0000 -0.0093 0.0801 0.0105 0.0321 0.0215 -0.1243 -0.0032 0.0112 -0.2926 0.1132 -0.0198 0.1645 -0.0178 0.0559 -0.1362 0.0777 -0.1658 -0.3006 0.3658 -0.4536 0.5507 -0.1945 0.0570 -0.0546 -0.0154 0.0505 -0.0569 -0.0136 -0.0495 0.0950 801. (0.00030) RY*( 6) C 43 s( 0.15%)p 7.15( 1.07%)d99.99( 97.59%) f 7.92( 1.19%) 0.0000 -0.0017 -0.0016 0.0384 0.0046 0.0033 0.0220 -0.0718 0.0032 -0.0006 -0.0270 0.0065 0.0400 -0.0521 -0.2669 -0.3493 -0.1483 -0.2225 -0.1701 -0.1038 -0.0876 -0.1516 0.3744 0.7075 -0.0276 -0.0093 0.0875 0.0106 -0.0197 0.0536 -0.0060 802. (0.00016) RY*( 7) C 43 s( 3.34%)p25.06( 83.69%)d 0.95( 3.18%) f 2.93( 9.79%) 0.0000 0.0017 0.0563 0.1734 -0.0125 0.0106 -0.1866 0.6466 0.0042 -0.0611 0.3294 -0.0096 0.1358 -0.5031 -0.0517 -0.0352 0.1005 -0.0591 0.0767 -0.0290 0.0591 -0.0520 0.0360 -0.0083 0.1354 -0.0610 -0.0265 0.0383 0.1066 0.0449 -0.2455 803. (0.00012) RY*( 8) C 43 s( 23.77%)p 0.30( 7.12%)d 2.62( 62.38%) f 0.28( 6.73%) 0.0000 0.0042 0.4777 -0.0193 -0.0954 -0.0038 -0.1226 0.0617 0.0225 0.1497 -0.1689 -0.0052 0.0261 0.0143 0.5992 -0.2399 -0.1812 -0.0190 -0.2172 0.0935 0.1736 0.0191 0.2816 -0.0912 -0.0214 0.0453 -0.1231 -0.0290 0.0640 0.2096 -0.0282 804. (0.00006) RY*( 9) C 43 s( 6.14%)p 2.23( 13.68%)d12.36( 75.89%) f 0.70( 4.29%) 805. (0.00004) RY*(10) C 43 s( 1.56%)p 1.29( 2.01%)d58.66( 91.76%) f 2.98( 4.66%) 806. (0.00005) RY*(11) C 43 s( 73.72%)p 0.08( 5.99%)d 0.17( 12.20%) f 0.11( 8.09%) 807. (0.00002) RY*(12) C 43 s( 0.94%)p 3.97( 3.72%)d84.88( 79.67%) f16.69( 15.67%) 808. (0.00003) RY*(13) C 43 s( 6.80%)p 6.52( 44.37%)d 4.58( 31.18%) f 2.59( 17.64%) 809. (0.00000) RY*(14) C 43 s( 0.25%)p55.39( 13.91%)d99.99( 85.71%) f 0.55( 0.14%) 810. (0.00000) RY*(15) C 43 s( 0.19%)p99.99( 28.69%)d99.99( 67.10%) f21.07( 4.02%) 811. (0.00000) RY*(16) C 43 s( 97.99%)p 0.00( 0.40%)d 0.02( 1.50%) f 0.00( 0.11%) 812. (0.00000) RY*(17) C 43 s( 0.46%)p 7.28( 3.36%)d99.99( 95.79%) f 0.84( 0.39%) 813. (0.00000) RY*(18) C 43 s( 0.03%)p99.99( 97.74%)d68.25( 2.17%) f 1.77( 0.06%) 814. (0.00000) RY*(19) C 43 s( 3.68%)p 0.55( 2.03%)d25.59( 94.12%) f 0.05( 0.17%) 815. (0.00000) RY*(20) C 43 s( 0.70%)p 1.78( 1.24%)d 7.73( 5.39%) f99.99( 92.67%) 816. (0.00000) RY*(21) C 43 s( 0.28%)p 9.12( 2.52%)d 6.82( 1.88%) f99.99( 95.32%) 817. (0.00000) RY*(22) C 43 s( 0.58%)p 0.67( 0.39%)d 4.25( 2.46%) f99.99( 96.57%) 818. (0.00000) RY*(23) C 43 s( 5.49%)p 0.26( 1.40%)d 0.45( 2.46%) f16.52( 90.65%) 819. (0.00000) RY*(24) C 43 s( 0.98%)p 5.04( 4.93%)d10.40( 10.18%) f85.76( 83.92%) 820. (0.00000) RY*(25) C 43 s( 0.73%)p 0.74( 0.54%)d 7.73( 5.66%) f99.99( 93.07%) 821. (0.00000) RY*(26) C 43 s( 0.52%)p17.43( 9.04%)d37.32( 19.36%) f99.99( 71.07%) 822. (0.00123) RY*( 1) H 44 s( 99.83%)p 0.00( 0.17%) 0.0008 0.9992 0.0004 -0.0337 0.0217 -0.0079 823. (0.00030) RY*( 2) H 44 s( 95.73%)p 0.04( 4.27%) 0.0014 -0.0056 0.9784 -0.0181 0.1610 -0.1284 824. (0.00008) RY*( 3) H 44 s( 0.49%)p99.99( 99.51%) 825. (0.00006) RY*( 4) H 44 s( 0.89%)p99.99( 99.11%) 826. (0.00003) RY*( 5) H 44 s( 3.08%)p31.43( 96.92%) 827. (0.00535) RY*( 1) C 45 s( 4.01%)p20.52( 82.36%)d 3.38( 13.56%) f 0.02( 0.06%) 0.0000 0.0063 0.1913 0.0588 0.0057 0.0197 0.7725 0.0624 -0.0017 -0.0710 -0.0055 -0.0121 -0.4648 -0.0356 0.0205 -0.0078 0.1297 -0.1871 -0.0042 0.0810 -0.0972 0.2570 0.0251 0.0245 -0.0179 -0.0015 -0.0089 0.0130 0.0041 0.0052 0.0057 828. (0.00223) RY*( 2) C 45 s( 0.00%)p 1.00( 76.27%)d 0.30( 23.26%) f 0.01( 0.47%) 0.0000 -0.0001 0.0047 0.0018 0.0003 -0.0024 0.0679 0.0282 0.0258 -0.7837 -0.2841 -0.0077 0.2334 0.0853 0.3231 -0.2262 -0.0821 0.0563 -0.1818 0.1343 -0.0014 -0.0022 0.1017 -0.0751 -0.0033 0.0213 0.0036 -0.0117 -0.0436 0.0037 0.0463 829. (0.00120) RY*( 3) C 45 s( 0.37%)p99.99( 83.41%)d42.40( 15.63%) f 1.59( 0.59%) 0.0000 -0.0008 0.0604 0.0034 0.0047 -0.0078 -0.4562 0.0741 -0.0058 -0.2506 0.0401 -0.0131 -0.7394 0.0955 -0.0640 0.0300 -0.1897 0.0670 0.0968 -0.0160 -0.1219 0.0088 0.2762 -0.1001 -0.0217 0.0198 -0.0426 -0.0368 -0.0182 -0.0273 -0.0277 830. (0.00086) RY*( 4) C 45 s( 67.09%)p 0.02( 1.66%)d 0.46( 30.64%) f 0.01( 0.61%) 0.0000 -0.0090 0.8011 -0.1695 0.0170 -0.0036 0.0742 0.0643 0.0031 -0.0112 0.0149 0.0031 0.0557 -0.0592 -0.0594 0.0505 -0.2860 0.2206 0.0591 -0.0757 0.3066 -0.2516 -0.0539 0.0213 0.0012 0.0090 -0.0200 -0.0322 0.0247 0.0626 0.0019 831. (0.00076) RY*( 5) C 45 s( 0.20%)p99.99( 27.72%)d99.99( 68.82%) f16.27( 3.26%) 0.0000 -0.0003 0.0443 -0.0062 0.0013 0.0038 -0.0293 0.0065 -0.0384 0.5023 -0.0629 0.0122 -0.1347 0.0142 0.5098 -0.4493 -0.1419 0.1222 -0.2781 0.2634 0.0254 -0.0214 0.1495 -0.1457 0.0155 0.0691 -0.0144 -0.0010 -0.1285 0.0319 0.0992 832. (0.00034) RY*( 6) C 45 s( 0.02%)p17.06( 0.30%)d99.99( 98.73%) f54.95( 0.96%) 0.0000 0.0000 -0.0056 0.0118 0.0016 0.0045 0.0167 0.0055 0.0017 0.0160 -0.0454 0.0063 0.0166 0.0023 0.1518 0.4427 -0.0752 -0.2053 0.2550 0.6273 -0.0955 -0.3065 -0.1446 -0.3715 -0.0429 0.0078 0.0491 -0.0041 -0.0248 0.0265 -0.0625 833. (0.00014) RY*( 7) C 45 s( 28.45%)p 0.45( 12.93%)d 1.93( 55.01%) f 0.13( 3.61%) 0.0000 0.0096 0.4817 -0.1835 -0.1367 -0.0114 -0.3063 0.0823 -0.0004 0.0342 -0.0375 0.0072 0.1574 -0.0338 0.1010 -0.0201 0.5003 -0.2848 -0.0094 0.0314 -0.3695 0.2406 0.1050 -0.0385 -0.0849 -0.0311 -0.0003 0.1380 -0.0197 -0.0904 0.0180 834. (0.00014) RY*( 8) C 45 s( 0.41%)p99.99( 80.71%)d20.13( 8.29%) f25.75( 10.60%) 0.0000 -0.0005 0.0131 0.0624 0.0069 0.0021 -0.0109 0.0535 -0.0223 0.2085 -0.8294 0.0069 -0.0647 0.2609 0.0252 0.2063 -0.0279 -0.0346 -0.0305 -0.1678 0.0329 0.0025 0.0304 0.0812 0.0601 -0.0688 -0.0395 0.0914 0.1663 0.0076 -0.2449 835. (0.00006) RY*( 9) C 45 s( 40.53%)p 0.09( 3.70%)d 1.37( 55.49%) f 0.01( 0.28%) 836. (0.00004) RY*(10) C 45 s( 45.03%)p 0.09( 4.09%)d 0.87( 39.11%) f 0.26( 11.76%) 837. (0.00003) RY*(11) C 45 s( 0.22%)p30.28( 6.68%)d99.99( 92.27%) f 3.73( 0.82%) 838. (0.00000) RY*(12) C 45 s( 0.58%)p99.99( 95.73%)d 6.26( 3.65%) f 0.06( 0.03%) 839. (0.00001) RY*(13) C 45 s( 0.31%)p 4.42( 1.37%)d99.99( 98.25%) f 0.20( 0.06%) 840. (0.00000) RY*(14) C 45 s( 0.10%)p22.38( 2.17%)d99.99( 97.69%) f 0.43( 0.04%) 841. (0.00001) RY*(15) C 45 s( 1.71%)p54.02( 92.40%)d 3.37( 5.77%) f 0.07( 0.12%) 842. (0.00000) RY*(16) C 45 s( 98.32%)p 0.00( 0.31%)d 0.01( 1.33%) f 0.00( 0.04%) 843. (0.00000) RY*(17) C 45 s( 3.15%)p 1.12( 3.52%)d29.59( 93.29%) f 0.01( 0.03%) 844. (0.00000) RY*(18) C 45 s( 0.04%)p99.99( 14.25%)d99.99( 85.70%) f 0.51( 0.02%) 845. (0.00000) RY*(19) C 45 s( 2.47%)p 0.48( 1.19%)d39.08( 96.33%) f 0.00( 0.01%) 846. (0.00000) RY*(20) C 45 s( 2.04%)p 0.12( 0.25%)d 0.72( 1.46%) f47.26( 96.26%) 847. (0.00000) RY*(21) C 45 s( 0.04%)p10.49( 0.39%)d20.90( 0.78%) f99.99( 98.79%) 848. (0.00000) RY*(22) C 45 s( 1.48%)p 0.29( 0.42%)d 0.91( 1.35%) f65.49( 96.75%) 849. (0.00000) RY*(23) C 45 s( 0.27%)p 3.34( 0.92%)d 7.64( 2.09%) f99.99( 96.72%) 850. (0.00000) RY*(24) C 45 s( 0.31%)p 8.27( 2.57%)d12.09( 3.76%) f99.99( 93.36%) 851. (0.00000) RY*(25) C 45 s( 2.54%)p 0.22( 0.56%)d 1.72( 4.36%) f36.48( 92.53%) 852. (0.00000) RY*(26) C 45 s( 0.36%)p12.26( 4.42%)d 8.52( 3.07%) f99.99( 92.15%) 853. (0.00037) RY*( 1) H 46 s( 96.86%)p 0.03( 3.14%) -0.0030 0.9842 0.0011 0.0656 0.1354 -0.0933 854. (0.00019) RY*( 2) H 46 s( 99.13%)p 0.01( 0.87%) -0.0016 -0.0068 0.9956 0.0827 -0.0235 -0.0359 855. (0.00007) RY*( 3) H 46 s( 0.76%)p99.99( 99.24%) 856. (0.00006) RY*( 4) H 46 s( 0.08%)p99.99( 99.92%) 857. (0.00002) RY*( 5) H 46 s( 3.21%)p30.13( 96.79%) 858. (0.00039) RY*( 1) H 47 s( 96.89%)p 0.03( 3.11%) -0.0030 0.9843 0.0014 0.0980 -0.1463 -0.0109 859. (0.00019) RY*( 2) H 47 s( 98.44%)p 0.02( 1.56%) -0.0016 -0.0082 0.9921 0.0991 0.0260 -0.0715 860. (0.00007) RY*( 3) H 47 s( 1.04%)p94.97( 98.96%) 861. (0.00007) RY*( 4) H 47 s( 0.56%)p99.99( 99.44%) 862. (0.00002) RY*( 5) H 47 s( 3.12%)p31.08( 96.88%) 863. (0.00032) RY*( 1) H 48 s( 97.90%)p 0.02( 2.10%) -0.0027 0.9894 -0.0053 0.1231 -0.0248 -0.0725 864. (0.00020) RY*( 2) H 48 s( 99.99%)p 0.00( 0.01%) -0.0010 0.0066 0.9999 -0.0078 0.0046 0.0010 865. (0.00005) RY*( 3) H 48 s( 0.02%)p99.99( 99.98%) 866. (0.00006) RY*( 4) H 48 s( 0.00%)p 1.00(100.00%) 867. (0.00002) RY*( 5) H 48 s( 2.13%)p45.89( 97.87%) 868. (0.00169) RY*( 1) H 49 s( 94.38%)p 0.06( 5.62%) -0.0062 0.9715 0.0020 0.0366 0.0132 0.2339 869. (0.00020) RY*( 2) H 49 s( 92.21%)p 0.08( 7.79%) -0.0080 -0.0395 0.9594 -0.0821 0.2163 0.1562 870. (0.00014) RY*( 3) H 49 s( 5.89%)p15.97( 94.11%) 0.0384 0.2237 0.0861 -0.1514 0.2673 -0.9202 871. (0.00009) RY*( 4) H 49 s( 2.31%)p42.30( 97.69%) 872. (0.00003) RY*( 5) H 49 s( 5.40%)p17.51( 94.60%) 873. (0.00064) RY*( 1) H 50 s( 95.64%)p 0.05( 4.36%) -0.0014 0.9779 0.0075 -0.1835 0.0608 0.0789 874. (0.00013) RY*( 2) H 50 s( 48.77%)p 1.05( 51.23%) -0.0053 -0.1325 0.6856 -0.7123 -0.0638 -0.0300 875. (0.00014) RY*( 3) H 50 s( 2.02%)p48.44( 97.98%) -0.0002 0.0640 0.1270 0.1089 0.4309 -0.8844 876. (0.00007) RY*( 4) H 50 s( 45.39%)p 1.20( 54.61%) 877. (0.00001) RY*( 5) H 50 s( 8.21%)p11.17( 91.79%) 878. (0.08211) BD*( 1) P 1 - C 2 ( 61.87%) 0.7866* P 1 s( 29.13%)p 2.40( 70.03%)d 0.03( 0.84%) f 0.00( 0.01%) 0.0000 0.0003 0.5397 0.0042 -0.0008 0.0001 0.6001 0.0018 0.0026 0.0011 -0.0001 -0.5702 -0.0103 -0.0023 0.0001 0.0001 0.1221 0.0010 0.0000 -0.0003 -0.0667 0.0071 0.0181 -0.0015 -0.0405 -0.0034 0.0247 -0.0015 -0.0361 0.0020 -0.0036 -0.0045 0.0017 -0.0032 -0.0021 -0.0013 -0.0052 ( 38.13%) -0.6175* C 2 s( 28.63%)p 2.49( 71.24%)d 0.00( 0.12%) f 0.00( 0.01%) -0.0002 0.5346 0.0117 -0.0178 0.0001 -0.6382 -0.0249 0.0048 0.5113 0.0271 -0.0064 -0.2054 -0.0070 0.0022 -0.0250 0.0020 0.0115 0.0001 -0.0126 0.0012 0.0072 -0.0008 -0.0150 -0.0031 0.0005 -0.0001 0.0000 -0.0002 0.0035 0.0041 0.0091 879. (0.08929) BD*( 1) P 1 - H 10 ( 50.09%) 0.7077* P 1 s( 28.53%)p 2.46( 70.16%)d 0.05( 1.29%) f 0.00( 0.03%) 0.0000 -0.0004 0.5338 -0.0187 -0.0003 0.0000 -0.7622 -0.0018 -0.0037 0.0002 0.0001 -0.2403 0.0017 0.0057 0.0013 0.0000 0.2506 -0.0095 0.0023 0.0004 0.0125 -0.0001 -0.0775 0.0047 -0.0449 -0.0015 0.0661 0.0008 -0.0168 0.0002 -0.0086 0.0004 -0.0005 0.0079 0.0074 -0.0085 -0.0039 ( 49.91%) -0.7065* H 10 s( 99.91%)p 0.00( 0.09%) 0.9995 -0.0097 0.0003 0.0265 0.0056 -0.0136 880. (0.09069) BD*( 1) P 1 - C 11 ( 60.17%) 0.7757* P 1 s( 30.53%)p 2.25( 68.57%)d 0.03( 0.89%) f 0.00( 0.01%) 0.0000 0.0000 0.5525 0.0018 0.0022 0.0000 0.0300 -0.0098 -0.0094 0.0005 0.0001 0.4036 -0.0070 -0.0004 0.0003 0.0001 -0.7221 -0.0153 -0.0034 -0.0009 0.0005 -0.0012 -0.0322 0.0011 -0.0868 0.0016 -0.0064 0.0034 0.0156 -0.0054 0.0009 0.0043 0.0093 0.0023 0.0006 -0.0003 -0.0018 ( 39.83%) -0.6311* C 11 s( 23.88%)p 3.18( 75.91%)d 0.01( 0.21%) f 0.00( 0.00%) 0.0002 0.4881 -0.0191 -0.0118 0.0002 -0.1512 -0.0056 -0.0004 -0.5222 -0.0026 0.0135 0.6802 -0.0240 -0.0078 0.0072 -0.0003 -0.0086 0.0004 -0.0371 0.0013 -0.0143 0.0010 0.0197 -0.0016 -0.0009 -0.0005 -0.0027 -0.0040 0.0016 -0.0019 0.0001 881. (0.18284) BD*( 1) P 1 - C 12 ( 65.78%) 0.8110* P 1 s( 11.18%)p 7.79( 87.13%)d 0.15( 1.69%) f 0.00( 0.00%) 0.0000 0.0003 0.3343 0.0090 -0.0006 -0.0001 0.2145 -0.0248 0.0013 -0.0008 0.0001 0.6621 -0.0048 -0.0018 -0.0010 0.0000 0.6215 0.0058 0.0025 0.0005 0.0326 -0.0051 0.0450 -0.0053 0.1035 0.0031 -0.0497 -0.0018 0.0225 0.0035 -0.0005 -0.0001 -0.0010 0.0001 -0.0010 -0.0021 0.0009 ( 34.22%) -0.5850* C 12 s( 24.86%)p 3.02( 75.00%)d 0.01( 0.13%) f 0.00( 0.00%) 0.0001 0.4981 0.0210 -0.0084 0.0000 -0.1968 -0.0042 -0.0009 -0.6816 0.0113 0.0060 -0.4961 0.0209 0.0084 0.0100 -0.0028 0.0054 0.0009 0.0295 -0.0020 -0.0163 0.0014 0.0065 -0.0003 -0.0002 0.0022 -0.0025 0.0005 -0.0015 -0.0008 0.0010 882. (0.02396) BD*( 1) C 2 - C 3 ( 49.55%) 0.7039* C 2 s( 35.71%)p 1.80( 64.10%)d 0.00( 0.18%) f 0.00( 0.02%) 0.0001 -0.5973 0.0139 -0.0110 -0.0001 -0.1549 -0.0044 0.0011 0.1192 0.0018 -0.0002 -0.7761 0.0218 0.0021 0.0097 -0.0028 -0.0205 -0.0049 0.0185 0.0038 -0.0028 0.0010 -0.0271 -0.0109 -0.0106 -0.0023 0.0025 -0.0010 0.0073 0.0006 0.0016 ( 50.45%) -0.7103* C 3 s( 36.18%)p 1.76( 63.76%)d 0.00( 0.05%) f 0.00( 0.01%) 0.0000 -0.6015 -0.0032 0.0024 0.0004 0.1856 0.0158 -0.0012 -0.1823 -0.0115 -0.0001 0.7545 0.0122 -0.0060 0.0041 0.0012 -0.0042 -0.0054 0.0039 0.0044 -0.0026 0.0008 -0.0161 -0.0129 0.0042 0.0035 -0.0035 0.0006 -0.0047 -0.0006 -0.0006 883. (0.36543) BD*( 2) C 2 - C 3 ( 47.07%) 0.6861* C 2 s( 0.03%)p99.99( 99.93%)d 0.80( 0.02%) f 0.88( 0.02%) -0.0001 0.0034 -0.0101 -0.0119 -0.0004 -0.6235 0.0040 -0.0094 -0.7812 0.0046 -0.0078 0.0020 0.0057 0.0019 0.0039 -0.0027 0.0021 -0.0079 -0.0032 -0.0068 -0.0029 -0.0069 -0.0017 -0.0002 -0.0002 -0.0065 -0.0064 0.0015 0.0002 -0.0098 0.0063 ( 52.93%) -0.7275* C 3 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.03%) f 0.00( 0.02%) 0.0000 -0.0009 0.0001 -0.0002 -0.0003 -0.6297 0.0030 -0.0123 -0.7756 0.0023 -0.0132 -0.0333 0.0024 -0.0033 -0.0004 -0.0010 0.0031 0.0088 0.0094 0.0083 -0.0047 -0.0014 0.0028 -0.0003 -0.0009 -0.0052 -0.0063 -0.0024 0.0009 -0.0095 0.0059 884. (0.02402) BD*( 1) C 2 - C 4 ( 49.30%) 0.7021* C 2 s( 35.56%)p 1.81( 64.25%)d 0.00( 0.17%) f 0.00( 0.02%) 0.0001 -0.5961 0.0133 -0.0085 0.0001 -0.4214 0.0072 -0.0005 0.3354 -0.0027 -0.0025 0.5932 -0.0212 -0.0012 0.0249 0.0020 0.0229 0.0101 -0.0197 -0.0075 -0.0051 -0.0008 -0.0011 -0.0021 0.0043 -0.0050 0.0031 0.0018 -0.0090 0.0029 0.0059 ( 50.70%) -0.7120* C 4 s( 35.84%)p 1.79( 64.10%)d 0.00( 0.05%) f 0.00( 0.01%) 0.0000 -0.5986 -0.0034 0.0027 0.0003 0.4514 0.0174 -0.0038 -0.3627 -0.0143 -0.0006 -0.5525 -0.0014 0.0036 0.0098 0.0056 0.0101 0.0097 -0.0077 -0.0083 -0.0013 -0.0016 -0.0079 -0.0040 0.0006 0.0014 -0.0012 -0.0012 0.0065 -0.0026 -0.0038 885. (0.01620) BD*( 1) C 3 - C 5 ( 49.77%) 0.7055* C 3 s( 35.71%)p 1.80( 64.15%)d 0.00( 0.13%) f 0.00( 0.01%) 0.0001 -0.5974 -0.0123 -0.0028 -0.0004 -0.5948 -0.0071 0.0024 0.4926 0.0054 -0.0037 -0.2100 -0.0272 -0.0037 0.0277 0.0087 0.0016 -0.0059 -0.0002 0.0042 -0.0052 -0.0018 0.0184 0.0058 0.0009 -0.0005 0.0002 -0.0015 0.0066 0.0043 0.0078 ( 50.23%) -0.7087* C 5 s( 35.87%)p 1.78( 64.00%)d 0.00( 0.12%) f 0.00( 0.01%) 0.0000 -0.5989 -0.0045 -0.0008 0.0006 0.6054 0.0228 -0.0063 -0.4938 -0.0175 0.0023 0.1683 -0.0195 -0.0037 0.0236 0.0082 -0.0160 -0.0009 0.0137 0.0001 -0.0046 -0.0016 0.0039 0.0067 -0.0003 -0.0017 0.0015 0.0005 -0.0027 -0.0050 -0.0086 886. (0.01548) BD*( 1) C 3 - H 29 ( 39.09%) 0.6252* C 3 s( 28.05%)p 2.56( 71.88%)d 0.00( 0.06%) f 0.00( 0.01%) 0.0003 -0.5295 0.0129 0.0008 -0.0001 0.4621 -0.0121 -0.0061 -0.3480 0.0106 0.0043 -0.6194 0.0080 0.0084 0.0111 0.0012 0.0156 0.0082 -0.0104 -0.0061 -0.0047 -0.0005 -0.0057 -0.0023 -0.0013 0.0045 -0.0033 -0.0019 0.0065 -0.0019 -0.0049 ( 60.91%) -0.7805* H 29 s( 99.97%)p 0.00( 0.03%) -0.9999 0.0006 -0.0016 -0.0090 0.0063 0.0125 887. (0.01619) BD*( 1) C 4 - C 6 ( 49.90%) 0.7064* C 4 s( 35.76%)p 1.79( 64.09%)d 0.00( 0.14%) f 0.00( 0.01%) 0.0001 -0.5978 -0.0127 -0.0028 -0.0004 -0.6189 -0.0148 -0.0019 0.4768 0.0128 -0.0020 -0.1721 0.0210 0.0041 0.0212 0.0096 -0.0217 -0.0029 0.0150 0.0034 -0.0061 -0.0018 0.0068 0.0077 0.0008 0.0021 -0.0016 0.0003 0.0009 0.0047 0.0106 ( 50.10%) -0.7078* C 6 s( 36.00%)p 1.77( 63.88%)d 0.00( 0.11%) f 0.00( 0.01%) 0.0000 -0.6000 -0.0038 -0.0008 0.0007 0.5980 0.0127 -0.0073 -0.4844 -0.0099 0.0015 0.2130 0.0301 -0.0007 0.0274 0.0073 -0.0007 -0.0056 0.0001 0.0049 -0.0065 -0.0017 0.0128 0.0040 -0.0023 -0.0003 -0.0003 0.0004 -0.0047 -0.0038 -0.0083 888. (0.30764) BD*( 2) C 4 - C 6 ( 50.90%) 0.7135* C 4 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.03%) f 0.00( 0.02%) 0.0001 -0.0039 0.0004 0.0016 0.0010 0.6141 -0.0081 0.0108 0.7885 -0.0119 0.0135 -0.0116 0.0028 -0.0002 0.0024 0.0026 0.0109 0.0034 0.0079 0.0051 0.0043 0.0089 -0.0032 0.0004 0.0000 0.0050 0.0059 -0.0020 -0.0001 0.0103 -0.0056 ( 49.10%) -0.7007* C 6 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.03%) f 0.00( 0.02%) 0.0000 -0.0019 -0.0007 0.0022 0.0006 0.6269 -0.0092 0.0094 0.7785 -0.0112 0.0122 0.0052 -0.0003 0.0017 -0.0016 -0.0022 0.0037 0.0013 0.0065 0.0011 -0.0132 -0.0082 -0.0018 0.0016 0.0000 0.0054 0.0068 0.0019 -0.0005 0.0105 -0.0047 889. (0.01536) BD*( 1) C 4 - H 30 ( 38.62%) 0.6215* C 4 s( 28.34%)p 2.53( 71.58%)d 0.00( 0.06%) f 0.00( 0.01%) -0.0003 0.5322 -0.0133 -0.0005 0.0000 -0.1842 0.0058 0.0025 0.1340 -0.0090 -0.0002 -0.8146 0.0154 0.0092 -0.0053 0.0029 0.0080 0.0047 -0.0069 -0.0025 0.0000 0.0000 0.0190 0.0092 -0.0082 -0.0037 0.0026 -0.0011 0.0045 0.0010 0.0019 ( 61.38%) -0.7835* H 30 s( 99.97%)p 0.00( 0.03%) 0.9999 -0.0006 0.0016 0.0050 -0.0019 0.0157 890. (0.01516) BD*( 1) C 5 - C 7 ( 49.89%) 0.7063* C 5 s( 35.66%)p 1.80( 64.19%)d 0.00( 0.13%) f 0.00( 0.01%) 0.0000 -0.5971 -0.0069 -0.0007 0.0002 -0.4607 -0.0268 0.0005 0.3460 0.0221 -0.0048 0.5556 -0.0017 -0.0028 0.0083 0.0043 0.0224 0.0057 -0.0160 -0.0051 -0.0020 -0.0018 -0.0208 0.0015 0.0000 -0.0030 0.0022 0.0022 -0.0082 0.0025 0.0066 ( 50.11%) -0.7079* C 7 s( 35.66%)p 1.80( 64.22%)d 0.00( 0.11%) f 0.00( 0.01%) 0.0000 -0.5971 -0.0057 -0.0007 0.0003 0.4242 -0.0015 -0.0051 -0.3271 0.0029 -0.0004 -0.5949 -0.0356 0.0040 0.0203 0.0028 0.0177 0.0089 -0.0128 -0.0072 -0.0046 -0.0014 -0.0009 -0.0047 -0.0032 0.0053 -0.0045 -0.0016 0.0056 -0.0019 -0.0044 891. (0.32475) BD*( 2) C 5 - C 7 ( 49.28%) 0.7020* C 5 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.03%) f 0.00( 0.02%) 0.0000 0.0014 -0.0005 -0.0010 -0.0006 -0.6253 0.0126 -0.0100 -0.7791 0.0133 -0.0116 -0.0320 -0.0010 0.0017 -0.0021 -0.0005 0.0102 0.0048 0.0087 0.0083 -0.0001 -0.0028 -0.0001 0.0009 0.0000 -0.0049 -0.0060 0.0007 0.0004 -0.0107 0.0058 ( 50.72%) -0.7122* C 7 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.03%) f 0.00( 0.02%) 0.0000 0.0019 0.0011 -0.0020 -0.0005 -0.6295 0.0107 -0.0068 -0.7760 0.0125 -0.0122 -0.0241 0.0004 -0.0003 0.0008 0.0032 0.0006 -0.0027 -0.0005 -0.0032 0.0136 0.0099 0.0020 -0.0005 -0.0006 -0.0058 -0.0072 -0.0001 0.0005 -0.0096 0.0042 892. (0.01327) BD*( 1) C 5 - H 36 ( 39.09%) 0.6252* C 5 s( 28.41%)p 2.52( 71.50%)d 0.00( 0.07%) f 0.00( 0.02%) 0.0004 -0.5329 0.0088 0.0015 -0.0008 -0.1656 0.0045 0.0024 0.1653 -0.0038 -0.0002 -0.8123 0.0198 0.0053 -0.0116 0.0007 -0.0069 -0.0037 0.0068 0.0036 0.0029 -0.0001 -0.0187 -0.0070 -0.0083 -0.0009 0.0022 -0.0018 0.0096 0.0022 0.0030 ( 60.91%) -0.7805* H 36 s( 99.95%)p 0.00( 0.05%) -0.9998 0.0008 -0.0010 0.0039 -0.0042 0.0210 893. (0.01531) BD*( 1) C 6 - C 7 ( 49.99%) 0.7071* C 6 s( 35.49%)p 1.81( 64.36%)d 0.00( 0.14%) f 0.00( 0.01%) 0.0000 -0.5957 -0.0073 -0.0007 0.0002 -0.1945 -0.0239 0.0005 0.1602 0.0202 -0.0032 -0.7608 -0.0139 0.0041 -0.0007 0.0006 -0.0022 -0.0058 0.0028 0.0050 0.0006 -0.0002 -0.0365 -0.0054 -0.0069 -0.0046 0.0044 -0.0017 0.0068 0.0008 0.0022 ( 50.01%) -0.7072* C 7 s( 35.67%)p 1.80( 64.21%)d 0.00( 0.10%) f 0.00( 0.01%) 0.0000 -0.5972 -0.0047 -0.0008 0.0004 0.1414 -0.0148 -0.0031 -0.1403 0.0122 -0.0021 0.7753 0.0299 -0.0051 0.0094 -0.0009 -0.0151 -0.0031 0.0133 0.0030 -0.0012 -0.0002 -0.0196 -0.0120 0.0097 0.0012 -0.0023 0.0010 -0.0034 -0.0011 -0.0019 894. (0.01336) BD*( 1) C 6 - H 37 ( 38.99%) 0.6244* C 6 s( 28.46%)p 2.51( 71.46%)d 0.00( 0.06%) f 0.00( 0.02%) 0.0004 -0.5334 0.0086 0.0015 -0.0009 -0.4577 0.0131 0.0034 0.3632 -0.0083 -0.0010 0.6106 -0.0147 -0.0032 -0.0033 0.0038 0.0179 0.0064 -0.0140 -0.0054 0.0006 -0.0009 -0.0042 -0.0009 0.0050 -0.0026 0.0018 0.0022 -0.0081 0.0038 0.0083 ( 61.01%) -0.7811* H 37 s( 99.95%)p 0.00( 0.05%) -0.9998 0.0007 -0.0011 0.0112 -0.0096 -0.0161 895. (0.01294) BD*( 1) C 7 - H 28 ( 39.10%) 0.6253* C 7 s( 28.61%)p 2.49( 71.31%)d 0.00( 0.06%) f 0.00( 0.02%) 0.0004 -0.5348 0.0080 0.0015 -0.0008 -0.6341 0.0162 0.0042 0.5194 -0.0121 -0.0016 -0.2018 0.0055 0.0009 0.0097 0.0077 -0.0084 -0.0036 0.0064 0.0029 -0.0016 -0.0016 0.0182 0.0054 -0.0013 -0.0015 0.0016 -0.0004 0.0032 0.0059 0.0116 ( 60.90%) -0.7804* H 28 s( 99.95%)p 0.00( 0.05%) -0.9998 0.0006 -0.0011 0.0161 -0.0135 0.0052 896. (0.06045) BD*( 1)Si 9 - C 13 ( 73.69%) 0.8584*Si 9 s( 28.79%)p 2.46( 70.72%)d 0.01( 0.42%) f 0.00( 0.07%) 0.0000 0.0002 0.5364 0.0120 -0.0022 0.0003 0.5248 -0.0054 0.0040 0.0040 -0.0004 -0.5869 -0.0027 0.0042 -0.0046 0.0000 0.2952 -0.0053 0.0012 0.0000 -0.0427 0.0017 0.0161 -0.0090 -0.0298 -0.0022 -0.0188 -0.0021 -0.0279 0.0034 0.0010 -0.0023 -0.0116 0.0128 0.0148 0.0096 0.0081 ( 26.31%) -0.5129* C 13 s( 31.14%)p 2.21( 68.66%)d 0.01( 0.19%) f 0.00( 0.02%) -0.0002 0.5572 0.0290 -0.0086 -0.0001 -0.4898 -0.0309 0.0042 0.6138 0.0331 -0.0060 -0.2601 -0.0114 0.0017 -0.0328 0.0043 0.0122 0.0006 -0.0183 -0.0015 -0.0110 0.0013 -0.0133 -0.0029 0.0013 0.0000 -0.0004 0.0008 0.0050 0.0104 0.0039 897. (0.05826) BD*( 1)Si 9 - C 38 ( 73.58%) 0.8578*Si 9 s( 29.19%)p 2.41( 70.32%)d 0.01( 0.42%) f 0.00( 0.06%) 0.0000 0.0003 0.5402 -0.0042 0.0060 -0.0004 -0.6877 -0.0017 -0.0045 -0.0046 0.0001 0.1104 -0.0043 0.0001 0.0009 0.0001 0.4667 -0.0105 0.0094 0.0006 0.0003 -0.0009 -0.0492 -0.0001 0.0008 -0.0084 0.0412 0.0041 -0.0055 0.0019 0.0004 -0.0026 -0.0043 -0.0233 -0.0067 -0.0007 -0.0055 ( 26.42%) -0.5140* C 38 s( 31.21%)p 2.20( 68.58%)d 0.01( 0.19%) f 0.00( 0.01%) -0.0002 0.5579 0.0296 -0.0050 0.0000 0.6989 0.0400 -0.0092 -0.0656 -0.0016 0.0000 -0.4369 -0.0200 0.0044 -0.0040 0.0012 -0.0344 0.0043 0.0017 0.0022 0.0259 0.0005 -0.0019 0.0017 0.0067 0.0027 0.0017 -0.0083 0.0005 0.0034 -0.0018 898. (0.03999) BD*( 1)Si 9 - H 49 ( 61.32%) 0.7831*Si 9 s( 27.18%)p 2.65( 72.05%)d 0.03( 0.70%) f 0.00( 0.08%) 0.0000 -0.0009 0.5211 -0.0145 -0.0003 -0.0001 -0.1693 0.0009 -0.0019 0.0012 -0.0001 -0.0958 0.0072 -0.0001 0.0031 0.0000 -0.8261 -0.0039 0.0100 0.0037 0.0036 -0.0058 0.0308 0.0031 0.0290 0.0104 0.0023 -0.0016 0.0706 0.0065 -0.0054 -0.0012 0.0064 0.0070 -0.0022 -0.0252 -0.0032 ( 38.68%) -0.6219* H 49 s( 99.81%)p 0.00( 0.19%) 0.9990 -0.0041 0.0002 0.0091 0.0085 0.0417 899. (0.01410) BD*( 1) C 11 - C 26 ( 49.53%) 0.7038* C 11 s( 29.20%)p 2.42( 70.64%)d 0.01( 0.15%) f 0.00( 0.01%) 0.0000 -0.5399 -0.0221 0.0034 0.0002 -0.3038 -0.0060 0.0039 -0.7419 -0.0245 0.0030 -0.2510 0.0059 0.0082 -0.0208 -0.0042 -0.0128 -0.0003 -0.0231 -0.0026 0.0172 0.0048 0.0037 0.0044 0.0010 -0.0002 0.0018 0.0056 -0.0060 0.0058 0.0018 ( 50.47%) -0.7104* C 26 s( 27.54%)p 2.63( 72.39%)d 0.00( 0.06%) f 0.00( 0.00%) -0.0001 -0.5246 -0.0149 0.0013 0.0000 0.3189 0.0050 -0.0036 0.7320 0.0046 -0.0061 0.2930 0.0210 0.0041 -0.0141 -0.0037 -0.0033 -0.0008 -0.0054 -0.0049 0.0161 0.0024 0.0075 0.0040 -0.0013 -0.0029 -0.0009 0.0009 0.0021 -0.0032 -0.0032 900. (0.01020) BD*( 1) C 11 - H 34 ( 37.92%) 0.6158* C 11 s( 23.18%)p 3.31( 76.67%)d 0.01( 0.15%) f 0.00( 0.01%) 0.0001 -0.4814 0.0003 -0.0062 -0.0001 -0.5693 0.0035 -0.0064 0.4040 0.0006 -0.0020 0.5283 0.0075 0.0090 0.0284 0.0036 0.0171 0.0068 -0.0128 -0.0042 -0.0059 -0.0012 0.0089 -0.0041 -0.0037 -0.0015 0.0029 0.0020 -0.0058 0.0027 0.0020 ( 62.08%) -0.7879* H 34 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0015 0.0000 0.0091 -0.0102 -0.0113 901. (0.00847) BD*( 1) C 11 - H 35 ( 37.62%) 0.6133* C 11 s( 23.75%)p 3.20( 76.10%)d 0.01( 0.14%) f 0.00( 0.01%) -0.0001 0.4872 0.0057 0.0082 -0.0001 -0.7476 0.0043 -0.0066 0.1002 -0.0023 0.0060 -0.4380 -0.0041 -0.0057 -0.0056 -0.0015 0.0171 0.0074 -0.0047 -0.0006 0.0298 0.0047 -0.0091 0.0017 0.0049 -0.0008 -0.0012 -0.0055 0.0017 -0.0036 -0.0010 ( 62.38%) -0.7898* H 35 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0010 0.0000 0.0141 0.0003 0.0106 902. (0.01401) BD*( 1) C 12 - H 24 ( 39.72%) 0.6302* C 12 s( 22.24%)p 3.49( 77.58%)d 0.01( 0.18%) f 0.00( 0.01%) -0.0001 0.4715 -0.0028 0.0104 0.0001 -0.7342 -0.0035 -0.0062 0.4728 -0.0008 0.0077 0.1140 0.0113 0.0018 -0.0328 -0.0054 0.0064 -0.0051 -0.0021 0.0040 0.0142 0.0019 -0.0190 -0.0019 0.0007 0.0038 -0.0028 0.0028 -0.0021 -0.0003 0.0053 ( 60.28%) -0.7764* H 24 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0022 0.0005 0.0146 -0.0097 -0.0043 903. (0.01098) BD*( 1) C 12 - H 25 ( 38.95%) 0.6241* C 12 s( 25.27%)p 2.95( 74.61%)d 0.00( 0.12%) f 0.00( 0.01%) 0.0001 -0.5024 0.0166 -0.0041 0.0002 -0.2668 -0.0020 -0.0010 0.2742 -0.0003 -0.0054 -0.7743 -0.0043 -0.0072 0.0125 0.0009 -0.0196 -0.0045 0.0148 0.0016 -0.0010 0.0008 -0.0182 -0.0085 -0.0034 -0.0042 0.0066 -0.0015 0.0025 -0.0003 -0.0019 ( 61.05%) -0.7813* H 25 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0015 -0.0001 0.0040 -0.0047 0.0175 904. (0.01184) BD*( 1) C 12 - C 27 ( 50.22%) 0.7086* C 12 s( 27.64%)p 2.61( 72.21%)d 0.01( 0.14%) f 0.00( 0.01%) 0.0001 0.5252 -0.0214 -0.0065 0.0001 0.5900 0.0201 -0.0015 0.4839 0.0172 0.0011 -0.3728 0.0021 0.0133 0.0214 0.0066 -0.0234 -0.0036 -0.0170 -0.0041 0.0047 0.0000 0.0034 -0.0047 0.0042 0.0047 0.0002 0.0002 -0.0071 -0.0006 0.0041 ( 49.78%) -0.7056* C 27 s( 27.75%)p 2.60( 72.19%)d 0.00( 0.06%) f 0.00( 0.00%) 0.0001 0.5267 0.0080 -0.0051 -0.0002 -0.5471 0.0000 0.0016 -0.4607 0.0055 0.0050 0.4580 0.0220 0.0085 0.0191 0.0018 -0.0071 -0.0066 -0.0051 -0.0052 0.0017 0.0010 -0.0064 -0.0011 -0.0025 0.0002 0.0019 -0.0024 0.0018 0.0003 -0.0042 905. (0.02154) BD*( 1) C 13 - C 14 ( 49.86%) 0.7061* C 13 s( 34.49%)p 1.89( 65.33%)d 0.00( 0.16%) f 0.00( 0.02%) 0.0001 -0.5866 0.0277 -0.0086 -0.0002 -0.3413 0.0056 -0.0001 0.4902 -0.0129 -0.0024 0.5438 -0.0238 -0.0026 0.0254 0.0070 0.0155 0.0103 -0.0177 -0.0144 0.0074 0.0028 0.0006 0.0014 0.0024 -0.0035 0.0060 -0.0031 -0.0070 0.0057 0.0022 ( 50.14%) -0.7081* C 14 s( 36.57%)p 1.73( 63.37%)d 0.00( 0.06%) f 0.00( 0.01%) 0.0000 -0.6047 -0.0048 0.0031 0.0007 0.3564 0.0194 -0.0036 -0.5066 -0.0214 0.0053 -0.4991 -0.0002 0.0026 0.0101 0.0074 0.0057 0.0072 -0.0102 -0.0104 0.0037 0.0024 -0.0095 -0.0001 0.0009 0.0004 -0.0016 0.0016 0.0072 -0.0035 -0.0012 906. (0.34283) BD*( 2) C 13 - C 14 ( 48.16%) 0.6940* C 13 s( 0.03%)p99.99( 99.93%)d 0.91( 0.02%) f 0.92( 0.02%) 0.0001 0.0119 0.0013 0.0106 0.0003 -0.7883 0.0089 -0.0126 -0.6106 0.0076 -0.0087 0.0686 -0.0016 0.0020 0.0011 0.0034 0.0022 0.0024 0.0003 0.0003 -0.0007 -0.0143 0.0017 -0.0002 0.0021 -0.0073 -0.0063 -0.0018 -0.0025 -0.0042 0.0105 ( 51.84%) -0.7200* C 14 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.02%) f 0.00( 0.02%) 0.0000 0.0017 0.0028 -0.0010 0.0004 -0.7770 0.0063 -0.0105 -0.6243 0.0074 -0.0102 0.0765 -0.0021 0.0005 -0.0007 -0.0019 -0.0086 -0.0075 -0.0043 -0.0066 -0.0003 0.0046 0.0021 0.0002 0.0018 -0.0054 -0.0040 -0.0001 -0.0022 -0.0057 0.0105 907. (0.02359) BD*( 1) C 13 - C 15 ( 49.66%) 0.7047* C 13 s( 34.27%)p 1.91( 65.57%)d 0.00( 0.15%) f 0.00( 0.02%) 0.0001 -0.5848 0.0256 -0.0004 0.0000 -0.1413 -0.0015 0.0012 0.0819 0.0060 0.0002 -0.7924 0.0314 0.0023 0.0122 -0.0022 -0.0169 -0.0074 0.0101 0.0068 0.0016 -0.0015 -0.0238 -0.0171 -0.0106 -0.0027 -0.0010 0.0009 0.0055 0.0019 0.0016 ( 50.34%) -0.7095* C 15 s( 36.32%)p 1.75( 63.62%)d 0.00( 0.05%) f 0.00( 0.01%) 0.0000 -0.6027 -0.0055 -0.0018 -0.0005 0.1728 0.0127 0.0006 -0.1145 -0.0134 0.0001 0.7698 0.0138 -0.0004 0.0043 -0.0004 -0.0044 -0.0047 0.0011 0.0028 0.0009 -0.0004 -0.0171 -0.0134 0.0048 0.0046 -0.0028 -0.0001 -0.0052 0.0001 -0.0007 908. (0.01809) BD*( 1) C 14 - C 16 ( 50.14%) 0.7081* C 14 s( 35.53%)p 1.81( 64.32%)d 0.00( 0.13%) f 0.00( 0.01%) 0.0000 -0.5960 -0.0092 -0.0020 -0.0001 -0.4953 -0.0162 0.0041 0.5869 0.0210 -0.0037 -0.2290 0.0175 0.0033 0.0211 0.0082 -0.0173 -0.0023 0.0196 0.0032 0.0022 0.0014 0.0045 0.0067 0.0018 0.0014 -0.0016 -0.0001 0.0035 0.0089 0.0050 ( 49.86%) -0.7061* C 16 s( 36.00%)p 1.77( 63.88%)d 0.00( 0.11%) f 0.00( 0.01%) 0.0000 -0.6000 -0.0049 -0.0014 0.0003 0.4941 0.0106 -0.0042 -0.5644 -0.0089 0.0066 0.2735 0.0326 -0.0019 0.0278 0.0081 -0.0040 -0.0051 0.0041 0.0057 0.0051 0.0011 0.0114 0.0040 -0.0028 0.0007 -0.0005 0.0000 -0.0053 -0.0069 -0.0043 909. (0.01638) BD*( 1) C 14 - H 19 ( 39.30%) 0.6269* C 14 s( 27.84%)p 2.59( 72.09%)d 0.00( 0.06%) f 0.00( 0.02%) -0.0004 0.5275 -0.0116 0.0008 0.0006 -0.1491 0.0041 0.0028 0.0849 -0.0033 -0.0015 -0.8312 0.0211 0.0023 0.0046 0.0035 0.0079 0.0027 -0.0070 -0.0011 0.0017 0.0010 0.0166 0.0110 -0.0083 -0.0035 -0.0003 0.0014 0.0087 0.0015 0.0015 ( 60.70%) -0.7791* H 19 s( 99.95%)p 0.00( 0.05%) 0.9998 -0.0014 0.0013 0.0042 -0.0025 0.0207 910. (0.01866) BD*( 1) C 15 - C 17 ( 50.21%) 0.7086* C 15 s( 35.77%)p 1.79( 64.10%)d 0.00( 0.11%) f 0.00( 0.01%) 0.0000 -0.5980 -0.0067 -0.0113 0.0000 -0.4905 -0.0060 0.0000 0.5703 0.0039 -0.0037 -0.2724 -0.0304 0.0015 0.0279 0.0080 -0.0046 -0.0051 0.0043 0.0065 0.0050 0.0006 0.0118 0.0059 0.0027 -0.0013 0.0007 -0.0001 0.0059 0.0062 0.0045 ( 49.79%) -0.7056* C 17 s( 36.32%)p 1.75( 63.57%)d 0.00( 0.11%) f 0.00( 0.01%) 0.0000 -0.6026 -0.0056 0.0030 0.0005 0.5021 0.0181 -0.0039 -0.5754 -0.0244 0.0071 0.2262 -0.0174 -0.0042 0.0230 0.0072 -0.0146 -0.0022 0.0147 0.0036 0.0026 0.0014 0.0023 0.0062 -0.0004 -0.0014 0.0024 0.0000 -0.0036 -0.0071 -0.0048 911. (0.31137) BD*( 2) C 15 - C 17 ( 50.63%) 0.7115* C 15 s( 0.02%)p99.99( 99.94%)d 1.53( 0.03%) f 1.00( 0.02%) 0.0000 0.0007 0.0061 -0.0119 -0.0008 0.7735 -0.0120 0.0126 0.6278 -0.0117 0.0093 -0.0798 0.0018 -0.0009 -0.0004 -0.0033 -0.0055 -0.0007 -0.0025 0.0004 0.0106 0.0101 0.0036 -0.0014 -0.0017 0.0066 0.0057 0.0018 0.0013 0.0049 -0.0086 ( 49.37%) -0.7026* C 17 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.03%) f 0.00( 0.02%) 0.0000 0.0011 -0.0015 0.0002 -0.0007 0.7670 -0.0097 0.0108 0.6353 -0.0103 0.0106 -0.0840 0.0018 -0.0021 -0.0016 0.0009 -0.0091 -0.0035 -0.0080 -0.0044 -0.0072 -0.0062 0.0023 0.0008 -0.0012 0.0056 0.0043 -0.0001 0.0025 0.0060 -0.0105 912. (0.01671) BD*( 1) C 15 - H 20 ( 39.27%) 0.6266* C 15 s( 27.85%)p 2.59( 72.07%)d 0.00( 0.07%) f 0.00( 0.01%) 0.0004 -0.5275 0.0094 0.0122 0.0004 0.3601 -0.0095 -0.0037 -0.5153 0.0128 0.0047 -0.5701 0.0065 0.0082 0.0141 0.0014 0.0097 0.0070 -0.0151 -0.0091 0.0042 0.0013 -0.0076 -0.0010 0.0005 0.0023 -0.0039 0.0023 0.0059 -0.0060 -0.0024 ( 60.73%) -0.7793* H 20 s( 99.97%)p 0.00( 0.03%) -0.9999 0.0004 -0.0015 -0.0069 0.0097 0.0117 913. (0.01538) BD*( 1) C 16 - C 18 ( 50.02%) 0.7072* C 16 s( 35.57%)p 1.81( 64.28%)d 0.00( 0.13%) f 0.00( 0.01%) 0.0000 0.5964 0.0071 0.0011 0.0000 0.1709 0.0205 -0.0025 -0.1062 -0.0225 0.0008 0.7753 0.0176 -0.0047 -0.0004 0.0000 0.0031 0.0055 0.0042 -0.0045 0.0002 0.0003 0.0341 0.0089 0.0074 0.0052 -0.0027 -0.0005 -0.0061 -0.0008 -0.0010 ( 49.98%) -0.7070* C 18 s( 35.74%)p 1.79( 64.13%)d 0.00( 0.11%) f 0.00( 0.01%) 0.0000 0.5978 0.0062 0.0015 -0.0003 -0.1371 0.0117 0.0000 0.0623 -0.0176 -0.0010 -0.7857 -0.0286 0.0056 -0.0075 0.0014 0.0151 0.0022 -0.0116 -0.0004 0.0003 0.0003 0.0236 0.0112 -0.0097 -0.0025 -0.0012 0.0005 0.0033 0.0013 0.0011 914. (0.32669) BD*( 2) C 16 - C 18 ( 49.59%) 0.7042* C 16 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.03%) f 0.00( 0.02%) 0.0000 -0.0015 0.0007 0.0004 0.0003 -0.7699 0.0149 -0.0139 -0.6317 0.0121 -0.0107 0.0843 -0.0018 0.0025 -0.0018 -0.0013 -0.0082 -0.0083 -0.0062 -0.0061 0.0069 0.0020 0.0023 0.0011 0.0019 -0.0060 -0.0053 -0.0023 -0.0021 -0.0052 0.0101 ( 50.41%) -0.7100* C 18 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.03%) f 0.00( 0.02%) 0.0000 -0.0007 0.0006 0.0005 0.0004 -0.7693 0.0152 -0.0133 -0.6325 0.0121 -0.0097 0.0837 -0.0017 0.0008 -0.0011 -0.0003 0.0042 0.0069 0.0047 0.0060 0.0109 0.0060 -0.0015 -0.0014 0.0018 -0.0069 -0.0054 0.0009 -0.0025 -0.0045 0.0096 915. (0.01362) BD*( 1) C 16 - H 21 ( 39.25%) 0.6265* C 16 s( 28.38%)p 2.52( 71.53%)d 0.00( 0.07%) f 0.00( 0.02%) -0.0004 0.5326 -0.0093 -0.0026 0.0004 0.3632 -0.0090 -0.0026 -0.5187 0.0126 0.0049 -0.5602 0.0129 0.0035 0.0010 -0.0041 -0.0157 -0.0050 0.0188 0.0069 -0.0019 -0.0016 -0.0019 0.0009 -0.0046 0.0004 -0.0035 0.0029 0.0069 -0.0086 -0.0038 ( 60.75%) -0.7794* H 21 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0007 0.0012 -0.0093 0.0134 0.0145 916. (0.01563) BD*( 1) C 17 - C 18 ( 50.08%) 0.7077* C 17 s( 35.32%)p 1.83( 64.51%)d 0.00( 0.16%) f 0.00( 0.02%) 0.0000 0.5942 0.0069 0.0015 -0.0002 0.3613 0.0221 -0.0026 -0.5046 -0.0250 0.0016 -0.5087 0.0053 0.0028 -0.0104 -0.0043 -0.0176 -0.0045 0.0275 0.0050 -0.0047 -0.0015 0.0173 -0.0024 0.0006 0.0014 -0.0031 0.0028 0.0080 -0.0078 -0.0030 ( 49.92%) -0.7065* C 18 s( 35.79%)p 1.79( 64.11%)d 0.00( 0.09%) f 0.00( 0.01%) 0.0000 0.5982 0.0048 0.0005 -0.0004 -0.3327 0.0019 0.0010 0.4768 0.0023 -0.0046 0.5494 0.0357 -0.0039 -0.0199 -0.0036 -0.0098 -0.0069 0.0149 0.0093 -0.0052 -0.0019 -0.0012 0.0032 0.0013 -0.0034 0.0053 -0.0024 -0.0052 0.0047 0.0019 917. (0.01385) BD*( 1) C 17 - H 22 ( 39.22%) 0.6263* C 17 s( 28.31%)p 2.53( 71.61%)d 0.00( 0.06%) f 0.00( 0.02%) 0.0004 -0.5320 0.0099 -0.0014 -0.0007 -0.1635 0.0043 0.0000 0.0892 -0.0042 -0.0006 -0.8252 0.0207 0.0032 -0.0114 -0.0003 -0.0040 -0.0044 0.0022 0.0032 -0.0029 -0.0003 -0.0197 -0.0083 -0.0087 -0.0035 -0.0006 0.0013 0.0094 0.0019 0.0021 ( 60.78%) -0.7796* H 22 s( 99.95%)p 0.00( 0.05%) -0.9998 0.0009 -0.0010 0.0038 -0.0015 0.0211 918. (0.01311) BD*( 1) C 18 - H 23 ( 39.29%) 0.6268* C 18 s( 28.42%)p 2.52( 71.50%)d 0.00( 0.07%) f 0.00( 0.02%) 0.0004 -0.5330 0.0086 0.0020 -0.0007 -0.5265 0.0123 0.0026 0.6059 -0.0144 -0.0047 -0.2651 0.0060 0.0020 0.0089 0.0073 -0.0082 -0.0032 0.0126 0.0039 0.0007 0.0009 0.0164 0.0042 -0.0016 -0.0022 0.0011 -0.0008 0.0040 0.0106 0.0062 ( 60.71%) -0.7792* H 23 s( 99.95%)p 0.00( 0.05%) -0.9998 0.0005 -0.0012 0.0135 -0.0155 0.0068 919. (0.01483) BD*( 1) C 26 - C 27 ( 49.58%) 0.7041* C 26 s( 27.00%)p 2.70( 72.92%)d 0.00( 0.07%) f 0.00( 0.01%) -0.0002 -0.5195 -0.0087 0.0033 -0.0001 -0.3656 -0.0121 -0.0036 0.0937 -0.0153 -0.0053 -0.7657 -0.0054 0.0079 0.0011 0.0023 -0.0139 -0.0044 0.0113 0.0002 0.0005 -0.0023 -0.0181 -0.0057 -0.0037 -0.0040 0.0018 0.0010 0.0031 -0.0012 -0.0023 ( 50.42%) -0.7101* C 27 s( 26.10%)p 2.83( 73.80%)d 0.00( 0.09%) f 0.00( 0.01%) -0.0001 -0.5109 -0.0061 0.0032 0.0000 0.3008 -0.0074 -0.0035 -0.1564 -0.0171 -0.0065 0.7890 0.0084 0.0014 -0.0019 0.0036 -0.0217 -0.0026 0.0029 0.0016 -0.0044 -0.0006 -0.0199 -0.0048 0.0023 0.0049 -0.0004 0.0037 -0.0011 0.0008 0.0031 920. (0.01151) BD*( 1) C 26 - H 31 ( 39.28%) 0.6267* C 26 s( 23.24%)p 3.30( 76.63%)d 0.01( 0.13%) f 0.00( 0.00%) 0.0002 -0.4820 0.0054 -0.0041 0.0001 -0.5862 0.0099 -0.0030 -0.3166 0.0030 -0.0012 0.5676 -0.0096 0.0019 -0.0062 -0.0033 0.0295 0.0040 0.0111 0.0031 -0.0155 0.0006 -0.0004 -0.0014 -0.0005 -0.0027 -0.0006 0.0018 0.0036 -0.0002 -0.0035 ( 60.72%) -0.7792* H 31 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0014 -0.0002 0.0129 0.0100 -0.0135 921. (0.01457) BD*( 1) C 26 - H 32 ( 39.91%) 0.6317* C 26 s( 22.23%)p 3.49( 77.62%)d 0.01( 0.15%) f 0.00( 0.00%) -0.0001 0.4712 -0.0156 0.0004 0.0001 -0.6477 0.0094 -0.0047 0.5937 -0.0005 0.0035 0.0629 -0.0053 0.0013 -0.0298 -0.0043 -0.0133 0.0029 0.0030 -0.0004 0.0124 -0.0021 -0.0148 -0.0039 0.0004 0.0029 -0.0022 0.0001 -0.0018 0.0029 0.0026 ( 60.09%) -0.7752* H 32 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0022 0.0003 0.0141 -0.0150 -0.0011 922. (0.01732) BD*( 1) C 27 - H 33 ( 39.95%) 0.6321* C 27 s( 22.42%)p 3.45( 77.46%)d 0.01( 0.12%) f 0.00( 0.00%) 0.0001 -0.4733 0.0155 0.0041 -0.0003 -0.7619 -0.0061 0.0142 0.4344 -0.0099 -0.0057 0.0706 -0.0060 -0.0004 0.0276 0.0017 0.0071 -0.0012 -0.0036 0.0006 -0.0092 -0.0043 0.0151 0.0026 0.0018 0.0039 -0.0016 0.0005 -0.0029 -0.0001 0.0041 ( 60.05%) -0.7749* H 33 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0027 -0.0008 0.0133 -0.0065 -0.0001 923. (0.01486) BD*( 1) C 27 - H 50 ( 39.31%) 0.6270* C 27 s( 23.70%)p 3.21( 76.16%)d 0.01( 0.13%) f 0.00( 0.00%) 0.0002 -0.4867 -0.0034 -0.0111 0.0001 -0.1666 0.0004 -0.0031 -0.7567 0.0168 -0.0115 -0.4009 0.0064 -0.0061 0.0002 -0.0045 -0.0028 -0.0010 -0.0256 -0.0022 0.0226 0.0014 0.0118 -0.0006 0.0018 0.0007 -0.0005 0.0030 -0.0023 0.0027 0.0040 ( 60.69%) -0.7790* H 50 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0022 -0.0002 0.0058 0.0174 0.0092 924. (0.02152) BD*( 1) C 38 - C 39 ( 49.75%) 0.7053* C 38 s( 34.56%)p 1.89( 65.24%)d 0.01( 0.18%) f 0.00( 0.02%) 0.0001 -0.5872 0.0274 -0.0033 0.0000 0.2757 0.0021 0.0037 0.6419 -0.0268 -0.0031 -0.4043 0.0093 -0.0014 -0.0202 -0.0107 0.0222 0.0048 0.0234 0.0127 0.0068 0.0057 0.0038 0.0005 0.0098 0.0022 0.0006 0.0060 -0.0086 -0.0037 -0.0043 ( 50.25%) -0.7089* C 39 s( 36.33%)p 1.75( 63.61%)d 0.00( 0.05%) f 0.00( 0.01%) -0.0001 -0.6027 -0.0065 -0.0046 0.0002 -0.3115 -0.0199 0.0020 -0.6078 -0.0064 -0.0001 0.4112 0.0142 0.0010 -0.0058 -0.0062 0.0043 0.0048 0.0104 0.0105 0.0084 0.0066 0.0029 0.0029 -0.0056 -0.0026 -0.0005 -0.0027 0.0071 0.0024 -0.0005 925. (0.34227) BD*( 2) C 38 - C 39 ( 48.11%) 0.6936* C 38 s( 0.02%)p99.99( 99.94%)d 1.47( 0.02%) f 1.41( 0.02%) -0.0001 -0.0095 -0.0082 -0.0025 0.0002 -0.5209 0.0052 -0.0080 -0.2899 0.0039 -0.0046 -0.8022 0.0111 -0.0123 0.0005 0.0064 -0.0008 0.0050 -0.0005 0.0028 0.0003 0.0041 -0.0010 -0.0122 0.0020 0.0107 0.0059 0.0042 0.0071 -0.0005 0.0029 ( 51.89%) -0.7204* C 39 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.03%) f 0.00( 0.02%) 0.0000 0.0008 0.0037 -0.0002 0.0001 -0.5085 0.0026 -0.0076 -0.2888 0.0049 -0.0046 -0.8107 0.0067 -0.0146 -0.0037 -0.0053 0.0036 0.0014 -0.0090 -0.0064 0.0055 0.0014 -0.0004 0.0067 0.0008 0.0104 0.0062 0.0032 0.0053 0.0002 0.0014 926. (0.02133) BD*( 1) C 38 - C 40 ( 49.78%) 0.7056* C 38 s( 34.12%)p 1.92( 65.69%)d 0.00( 0.17%) f 0.00( 0.02%) 0.0000 -0.5836 0.0258 -0.0019 -0.0001 0.4002 -0.0062 0.0032 -0.7042 0.0272 0.0036 0.0012 -0.0051 -0.0024 0.0293 0.0146 0.0109 -0.0019 -0.0014 -0.0034 0.0055 0.0059 0.0179 0.0088 0.0003 -0.0047 0.0084 -0.0047 0.0016 -0.0098 0.0011 ( 50.22%) -0.7086* C 40 s( 36.31%)p 1.75( 63.63%)d 0.00( 0.05%) f 0.00( 0.01%) -0.0001 -0.6026 -0.0047 -0.0042 0.0004 -0.4293 -0.0199 0.0032 0.6715 0.0091 0.0006 0.0231 0.0088 0.0013 0.0119 0.0102 0.0008 0.0004 0.0020 0.0009 0.0080 0.0068 0.0087 0.0079 -0.0003 0.0036 -0.0052 0.0017 -0.0033 0.0065 0.0027 927. (0.01811) BD*( 1) C 39 - C 41 ( 50.15%) 0.7082* C 39 s( 35.57%)p 1.81( 64.28%)d 0.00( 0.13%) f 0.00( 0.01%) 0.0000 0.5963 0.0113 0.0016 0.0003 -0.6841 -0.0117 0.0045 0.0414 -0.0220 -0.0023 0.4150 0.0155 -0.0011 -0.0133 0.0001 -0.0202 -0.0084 0.0096 0.0007 0.0216 0.0075 -0.0055 -0.0002 -0.0073 -0.0024 -0.0012 0.0067 0.0019 -0.0028 0.0010 ( 49.85%) -0.7060* C 41 s( 36.03%)p 1.77( 63.84%)d 0.00( 0.11%) f 0.00( 0.01%) 0.0000 0.6002 0.0045 0.0019 -0.0004 0.6861 0.0219 -0.0069 -0.0840 -0.0270 -0.0002 -0.3993 -0.0040 0.0041 0.0035 -0.0031 -0.0270 -0.0049 -0.0049 0.0027 0.0167 0.0060 -0.0034 -0.0010 0.0071 0.0010 0.0014 -0.0069 0.0005 0.0024 -0.0032 928. (0.01618) BD*( 1) C 39 - H 42 ( 39.05%) 0.6249* C 39 s( 28.06%)p 2.56( 71.86%)d 0.00( 0.07%) f 0.00( 0.01%) -0.0004 0.5295 -0.0147 -0.0060 0.0000 0.4173 -0.0104 -0.0067 -0.7375 0.0139 0.0119 0.0015 0.0015 0.0003 -0.0183 -0.0071 -0.0021 0.0029 -0.0003 0.0009 -0.0098 -0.0047 -0.0121 -0.0040 0.0004 -0.0032 0.0057 -0.0032 0.0016 -0.0066 0.0000 ( 60.95%) -0.7807* H 42 s( 99.97%)p 0.00( 0.03%) 0.9999 -0.0008 0.0015 -0.0085 0.0143 -0.0002 929. (0.01820) BD*( 1) C 40 - C 43 ( 50.13%) 0.7080* C 40 s( 35.85%)p 1.79( 64.00%)d 0.00( 0.14%) f 0.00( 0.01%) 0.0000 0.5986 0.0119 0.0025 0.0003 -0.6875 -0.0155 0.0033 0.0827 0.0249 0.0017 0.3996 0.0019 -0.0024 0.0074 -0.0024 -0.0264 -0.0076 -0.0020 0.0019 0.0225 0.0073 0.0013 -0.0013 -0.0062 0.0000 -0.0024 0.0081 -0.0020 -0.0017 0.0034 ( 49.87%) -0.7062* C 43 s( 36.11%)p 1.77( 63.77%)d 0.00( 0.11%) f 0.00( 0.01%) 0.0000 0.6009 0.0053 0.0020 -0.0004 0.6817 0.0177 -0.0063 -0.0384 0.0231 0.0012 -0.4125 -0.0198 0.0035 -0.0126 0.0020 -0.0220 -0.0066 0.0040 -0.0001 0.0162 0.0061 -0.0085 0.0007 0.0063 0.0013 0.0022 -0.0080 -0.0005 0.0021 -0.0012 930. (0.31936) BD*( 2) C 40 - C 43 ( 50.57%) 0.7111* C 40 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.02%) f 0.00( 0.02%) 0.0000 0.0000 -0.0036 0.0003 -0.0003 0.5061 -0.0081 0.0096 0.2956 -0.0048 0.0068 0.8096 -0.0136 0.0168 -0.0060 -0.0036 -0.0016 -0.0039 -0.0035 -0.0006 -0.0002 -0.0037 0.0094 0.0082 -0.0030 -0.0094 -0.0044 -0.0036 -0.0075 0.0009 -0.0033 ( 49.43%) -0.7031* C 43 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.03%) f 0.00( 0.02%) 0.0000 -0.0003 -0.0008 -0.0003 -0.0001 0.5069 -0.0089 0.0098 0.2936 -0.0051 0.0055 0.8097 -0.0127 0.0151 -0.0019 0.0001 0.0077 0.0035 -0.0090 -0.0035 0.0072 0.0048 -0.0027 -0.0046 -0.0004 -0.0109 -0.0067 -0.0035 -0.0059 -0.0003 -0.0010 931. (0.01660) BD*( 1) C 40 - H 44 ( 39.38%) 0.6276* C 40 s( 27.80%)p 2.59( 72.12%)d 0.00( 0.07%) f 0.00( 0.01%) 0.0003 -0.5270 0.0137 0.0065 -0.0001 -0.2908 0.0089 0.0039 -0.6732 0.0122 0.0107 0.4276 -0.0088 -0.0073 -0.0112 -0.0057 0.0091 0.0004 0.0166 0.0064 0.0099 0.0048 0.0035 -0.0002 -0.0063 -0.0018 -0.0004 -0.0033 0.0059 0.0023 0.0023 ( 60.62%) -0.7786* H 44 s( 99.97%)p 0.00( 0.03%) -0.9999 0.0006 -0.0016 0.0056 0.0126 -0.0081 932. (0.01530) BD*( 1) C 41 - C 45 ( 50.05%) 0.7074* C 41 s( 35.50%)p 1.81( 64.35%)d 0.00( 0.14%) f 0.00( 0.01%) 0.0000 0.5958 0.0076 0.0016 -0.0001 -0.4239 -0.0297 0.0040 0.6798 0.0090 -0.0034 0.0207 0.0152 -0.0008 -0.0206 -0.0068 0.0028 -0.0007 -0.0064 0.0027 -0.0233 0.0001 -0.0175 -0.0028 -0.0009 0.0042 -0.0062 0.0036 -0.0036 0.0069 0.0021 ( 49.95%) -0.7068* C 45 s( 35.75%)p 1.79( 64.13%)d 0.00( 0.10%) f 0.00( 0.01%) 0.0000 0.5979 0.0057 0.0018 -0.0003 0.3846 -0.0066 -0.0023 -0.7014 -0.0316 0.0055 0.0112 0.0154 -0.0006 -0.0244 -0.0077 -0.0069 0.0018 0.0025 -0.0003 -0.0051 -0.0062 -0.0155 -0.0051 -0.0001 -0.0027 0.0063 -0.0042 0.0004 -0.0067 0.0019 933. (0.32607) BD*( 2) C 41 - C 45 ( 49.70%) 0.7050* C 41 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.03%) f 0.00( 0.02%) 0.0000 0.0003 0.0006 0.0001 0.0000 -0.5074 0.0095 -0.0095 -0.2920 0.0057 -0.0052 -0.8100 0.0154 -0.0147 -0.0070 -0.0038 0.0009 0.0029 -0.0086 -0.0065 0.0029 0.0036 0.0081 0.0024 0.0018 0.0108 0.0043 0.0033 0.0071 -0.0012 0.0024 ( 50.30%) -0.7092* C 45 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.03%) f 0.00( 0.02%) 0.0000 -0.0001 0.0003 -0.0001 0.0000 -0.5079 0.0098 -0.0094 -0.2915 0.0058 -0.0056 -0.8099 0.0160 -0.0145 -0.0017 0.0015 -0.0066 -0.0048 0.0044 0.0064 -0.0073 -0.0056 0.0083 0.0028 0.0017 0.0091 0.0068 0.0044 0.0064 0.0010 0.0024 934. (0.01348) BD*( 1) C 41 - H 46 ( 39.21%) 0.6262* C 41 s( 28.42%)p 2.52( 71.50%)d 0.00( 0.07%) f 0.00( 0.02%) -0.0004 0.5330 -0.0093 -0.0036 0.0006 -0.2985 0.0077 0.0031 -0.6656 0.0148 0.0056 0.4271 -0.0104 -0.0036 0.0162 0.0042 0.0035 -0.0037 -0.0134 -0.0055 -0.0118 -0.0025 0.0035 -0.0009 -0.0093 -0.0039 0.0015 -0.0024 0.0073 -0.0012 0.0030 ( 60.79%) -0.7797* H 46 s( 99.95%)p 0.00( 0.05%) 0.9998 -0.0009 0.0010 0.0074 0.0174 -0.0110 935. (0.01545) BD*( 1) C 43 - C 45 ( 50.00%) 0.7071* C 43 s( 35.43%)p 1.82( 64.42%)d 0.00( 0.14%) f 0.00( 0.01%) 0.0000 -0.5951 -0.0071 -0.0014 0.0001 0.3063 0.0284 -0.0033 0.6142 0.0035 -0.0030 -0.4147 -0.0190 0.0030 -0.0107 -0.0053 0.0048 0.0036 0.0244 0.0041 0.0233 0.0000 0.0077 -0.0009 0.0072 0.0030 0.0005 0.0027 -0.0080 -0.0021 -0.0007 ( 50.00%) -0.7071* C 45 s( 35.66%)p 1.80( 64.22%)d 0.00( 0.10%) f 0.00( 0.01%) 0.0000 -0.5972 -0.0056 -0.0015 0.0003 -0.2618 0.0126 0.0012 -0.6445 -0.0331 0.0052 0.3962 0.0041 -0.0027 -0.0147 -0.0053 0.0166 0.0013 0.0193 0.0076 0.0051 0.0064 0.0034 0.0011 -0.0070 -0.0013 0.0001 -0.0042 0.0046 0.0022 0.0043 936. (0.01364) BD*( 1) C 43 - H 47 ( 39.23%) 0.6264* C 43 s( 28.41%)p 2.52( 71.51%)d 0.00( 0.07%) f 0.00( 0.02%) 0.0004 -0.5329 0.0097 0.0035 -0.0006 0.4264 -0.0104 -0.0042 -0.7299 0.0170 0.0060 -0.0024 0.0007 0.0003 0.0160 0.0068 -0.0116 0.0010 -0.0050 -0.0005 0.0119 0.0023 0.0067 0.0042 0.0001 -0.0040 0.0069 -0.0078 0.0046 -0.0054 -0.0002 ( 60.77%) -0.7795* H 47 s( 99.95%)p 0.00( 0.05%) -0.9998 0.0009 -0.0010 -0.0108 0.0190 -0.0001 937. (0.01295) BD*( 1) C 45 - H 48 ( 39.23%) 0.6264* C 45 s( 28.53%)p 2.50( 71.38%)d 0.00( 0.07%) f 0.00( 0.02%) -0.0004 0.5341 -0.0089 -0.0032 0.0005 -0.7238 0.0165 0.0061 0.0645 -0.0016 -0.0006 0.4306 -0.0099 -0.0036 0.0006 -0.0010 -0.0105 -0.0071 0.0080 0.0008 0.0197 0.0062 0.0042 -0.0009 -0.0094 -0.0008 -0.0041 0.0075 0.0016 0.0011 0.0030 ( 60.77%) -0.7795* H 48 s( 99.95%)p 0.00( 0.05%) 0.9998 -0.0004 0.0011 0.0186 -0.0017 -0.0110 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) P 1 - C 2 75.6 321.8 81.7 316.1 8.3 -- -- -- 2. BD ( 1) P 1 - H 10 60.9 191.9 73.1 196.8 12.9 -- -- -- 3. BD ( 1) P 1 - C 11 140.0 75.9 151.9 88.4 13.7 39.5 252.9 2.0 4. BD ( 1) P 1 - C 12 51.2 72.9 47.2 73.8 4.0 123.9 253.1 4.9 5. BD ( 1) C 2 - C 3 16.7 318.4 14.8 322.6 2.2 159.9 135.9 3.5 6. BD ( 2) C 2 - C 3 16.7 318.4 90.5 51.3 91.4 88.1 50.9 91.1 7. BD ( 1) C 2 - C 4 135.6 321.5 137.1 321.5 1.6 47.4 140.9 3.0 8. BD ( 1) C 3 - C 5 76.2 320.6 72.8 320.5 3.4 100.2 140.7 3.6 10. BD ( 1) C 4 - C 6 76.2 321.6 79.6 322.5 3.5 107.3 140.8 3.6 11. BD ( 2) C 4 - C 6 76.2 321.6 89.5 232.0 89.5 89.6 51.2 90.5 12. BD ( 1) C 4 - H 30 164.0 147.3 164.7 144.6 1.0 -- -- -- 13. BD ( 1) C 5 - C 7 136.0 322.8 132.2 323.3 3.8 40.2 142.1 3.9 14. BD ( 2) C 5 - C 7 136.0 322.8 91.8 231.3 89.7 88.6 51.1 90.1 16. BD ( 1) C 6 - C 7 16.3 318.0 20.0 320.9 3.8 167.4 133.5 3.9 19. BD ( 1)Si 9 - C 13 70.8 306.8 69.8 311.8 4.8 108.1 128.9 2.2 20. BD ( 1)Si 9 - C 38 57.6 176.4 56.6 171.3 4.4 121.7 354.7 1.6 21. BD ( 1)Si 9 - H 49 162.9 222.9 166.9 206.8 5.8 -- -- -- 22. BD ( 1) C 11 - C 26 71.6 67.1 73.9 68.2 2.6 111.7 246.3 3.4 23. BD ( 1) C 11 - H 34 127.2 322.1 127.9 324.9 2.3 -- -- -- 24. BD ( 1) C 11 - H 35 120.3 174.8 120.6 172.1 2.4 -- -- -- 25. BD ( 1) C 12 - H 24 82.5 147.9 81.8 147.2 1.0 -- -- -- 27. BD ( 1) C 12 - C 27 119.0 39.8 114.4 39.5 4.6 55.4 219.5 5.6 28. BD ( 1) C 13 - C 14 130.4 305.1 131.7 305.3 1.2 52.3 125.5 2.7 29. BD ( 2) C 13 - C 14 130.4 305.1 86.1 217.7 90.6 85.7 218.8 90.0 30. BD ( 1) C 13 - C 15 13.4 328.1 12.4 328.1 1.0 163.9 145.5 2.7 31. BD ( 1) C 14 - C 16 71.9 310.7 75.2 310.0 3.4 111.9 131.5 3.9 33. BD ( 1) C 15 - C 17 71.6 311.0 68.3 311.0 3.3 104.6 131.1 3.9 34. BD ( 2) C 15 - C 17 71.6 311.0 85.5 218.9 90.5 85.2 219.6 90.2 36. BD ( 1) C 16 - C 18 12.7 331.4 16.1 325.9 3.7 170.7 160.8 3.8 37. BD ( 2) C 16 - C 18 12.7 331.4 94.9 39.3 90.1 94.8 39.4 90.1 39. BD ( 1) C 17 - C 18 131.4 305.3 127.6 305.8 3.9 44.8 124.8 3.8 42. BD ( 1) C 26 - C 27 24.8 339.8 27.0 349.1 4.6 156.9 148.2 5.0 47. BD ( 1) C 38 - C 39 59.4 244.6 -- -- -- 121.5 61.8 2.6 48. BD ( 2) C 38 - C 39 59.4 244.6 36.7 29.0 90.6 144.3 209.3 89.8 49. BD ( 1) C 38 - C 40 89.2 121.2 -- -- -- 92.3 303.2 2.5 50. BD ( 1) C 39 - C 41 59.4 175.0 58.2 178.6 3.3 119.4 351.0 3.7 52. BD ( 1) C 40 - C 43 59.5 174.7 60.6 171.1 3.2 121.7 358.8 3.8 53. BD ( 2) C 40 - C 43 59.5 174.7 144.1 210.4 90.0 144.1 210.1 90.0 55. BD ( 1) C 41 - C 45 89.7 120.3 87.5 123.3 3.6 88.2 297.3 3.7 56. BD ( 2) C 41 - C 45 89.7 120.3 144.1 209.9 90.0 144.1 209.9 90.0 58. BD ( 1) C 43 - C 45 59.6 245.8 58.3 241.7 3.7 119.0 69.8 3.7 94. LP ( 1) O 8 -- -- 148.6 30.9 -- -- -- -- 95. LP ( 2) O 8 -- -- 101.0 146.4 -- -- -- -- 96. LP ( 3) O 8 -- -- 87.4 243.2 -- -- -- -- 97. LP ( 4) O 8 -- -- 45.0 61.1 -- -- -- -- 98. LP*( 1)Si 9 -- -- 88.4 59.7 -- -- -- -- 881. BD*( 1) P 1 - C 12 51.2 72.9 47.2 73.8 4.0 123.9 253.1 4.9 883. BD*( 2) C 2 - C 3 16.7 318.4 90.5 51.3 91.4 88.1 50.9 91.1 888. BD*( 2) C 4 - C 6 76.2 321.6 89.5 232.0 89.5 89.6 51.2 90.5 891. BD*( 2) C 5 - C 7 136.0 322.8 91.8 231.3 89.7 88.6 51.1 90.1 906. BD*( 2) C 13 - C 14 130.4 305.1 86.1 217.7 90.6 85.7 218.8 90.0 911. BD*( 2) C 15 - C 17 71.6 311.0 85.5 218.9 90.5 85.2 219.6 90.2 914. BD*( 2) C 16 - C 18 12.7 331.4 94.9 39.3 90.1 94.8 39.4 90.1 925. BD*( 2) C 38 - C 39 59.4 244.6 36.7 29.0 90.6 144.3 209.3 89.8 930. BD*( 2) C 40 - C 43 59.5 174.7 144.1 210.4 90.0 144.1 210.1 90.0 933. BD*( 2) C 41 - C 45 89.7 120.3 144.1 209.9 90.0 144.1 209.9 90.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol (Intermolecular threshold: 0.05 kcal/mol) E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) P 1 - C 2 / 99. RY*( 1) P 1 0.61 1.89 0.030 1. BD ( 1) P 1 - C 2 /153. RY*( 1) C 3 2.13 2.27 0.063 1. BD ( 1) P 1 - C 2 /179. RY*( 1) C 4 2.28 2.24 0.064 1. BD ( 1) P 1 - C 2 /368. RY*( 1) C 12 0.64 2.63 0.037 1. BD ( 1) P 1 - C 2 /878. BD*( 1) P 1 - C 2 0.93 0.91 0.026 1. BD ( 1) P 1 - C 2 /879. BD*( 1) P 1 - H 10 0.93 0.93 0.027 1. BD ( 1) P 1 - C 2 /880. BD*( 1) P 1 - C 11 1.14 0.88 0.029 1. BD ( 1) P 1 - C 2 /881. BD*( 1) P 1 - C 12 2.17 0.91 0.041 1. BD ( 1) P 1 - C 2 /882. BD*( 1) C 2 - C 3 0.88 1.25 0.030 1. BD ( 1) P 1 - C 2 /884. BD*( 1) C 2 - C 4 0.59 1.25 0.024 1. BD ( 1) P 1 - C 2 /885. BD*( 1) C 3 - C 5 4.15 1.26 0.065 1. BD ( 1) P 1 - C 2 /887. BD*( 1) C 4 - C 6 4.50 1.27 0.068 1. BD ( 1) P 1 - C 2 /902. BD*( 1) C 12 - H 24 1.14 1.08 0.032 2. BD ( 1) P 1 - H 10 / 99. RY*( 1) P 1 1.41 1.79 0.045 2. BD ( 1) P 1 - H 10 /129. RY*( 3) C 2 0.70 1.70 0.031 2. BD ( 1) P 1 - H 10 /368. RY*( 1) C 12 1.20 2.54 0.050 2. BD ( 1) P 1 - H 10 /878. BD*( 1) P 1 - C 2 1.19 0.81 0.028 2. BD ( 1) P 1 - H 10 /879. BD*( 1) P 1 - H 10 1.12 0.83 0.027 2. BD ( 1) P 1 - H 10 /880. BD*( 1) P 1 - C 11 0.87 0.78 0.024 2. BD ( 1) P 1 - H 10 /881. BD*( 1) P 1 - C 12 5.20 0.82 0.060 2. BD ( 1) P 1 - H 10 /883. BD*( 2) C 2 - C 3 0.89 0.61 0.023 2. BD ( 1) P 1 - H 10 /884. BD*( 1) C 2 - C 4 1.31 1.15 0.035 2. BD ( 1) P 1 - H 10 /904. BD*( 1) C 12 - C 27 1.92 0.97 0.039 3. BD ( 1) P 1 - C 11 / 99. RY*( 1) P 1 0.98 1.86 0.038 3. BD ( 1) P 1 - C 11 /368. RY*( 1) C 12 0.78 2.60 0.040 3. BD ( 1) P 1 - C 11 /878. BD*( 1) P 1 - C 2 0.95 0.87 0.026 3. BD ( 1) P 1 - C 11 /880. BD*( 1) P 1 - C 11 1.05 0.85 0.027 3. BD ( 1) P 1 - C 11 /881. BD*( 1) P 1 - C 12 3.05 0.88 0.048 3. BD ( 1) P 1 - C 11 /882. BD*( 1) C 2 - C 3 2.14 1.21 0.046 3. BD ( 1) P 1 - C 11 /903. BD*( 1) C 12 - H 25 2.06 1.08 0.042 3. BD ( 1) P 1 - C 11 /920. BD*( 1) C 26 - H 31 1.48 1.07 0.036 4. BD ( 1) P 1 - C 12 / 99. RY*( 1) P 1 0.91 1.77 0.036 4. BD ( 1) P 1 - C 12 /128. RY*( 2) C 2 0.74 1.60 0.031 4. BD ( 1) P 1 - C 12 /611. RY*( 1) C 27 0.63 1.97 0.032 4. BD ( 1) P 1 - C 12 /878. BD*( 1) P 1 - C 2 1.91 0.79 0.035 4. BD ( 1) P 1 - C 12 /879. BD*( 1) P 1 - H 10 2.16 0.81 0.038 4. BD ( 1) P 1 - C 12 /880. BD*( 1) P 1 - C 11 3.06 0.76 0.043 4. BD ( 1) P 1 - C 12 /881. BD*( 1) P 1 - C 12 1.24 0.80 0.029 4. BD ( 1) P 1 - C 12 /883. BD*( 2) C 2 - C 3 1.17 0.59 0.026 4. BD ( 1) P 1 - C 12 /884. BD*( 1) C 2 - C 4 2.84 1.13 0.051 4. BD ( 1) P 1 - C 12 /900. BD*( 1) C 11 - H 34 0.74 0.97 0.024 4. BD ( 1) P 1 - C 12 /923. BD*( 1) C 27 - H 50 3.80 0.99 0.055 5. BD ( 1) C 2 - C 3 /179. RY*( 1) C 4 1.31 2.38 0.050 5. BD ( 1) C 2 - C 3 /180. RY*( 2) C 4 0.64 2.19 0.034 5. BD ( 1) C 2 - C 3 /205. RY*( 1) C 5 0.89 2.35 0.041 5. BD ( 1) C 2 - C 3 /206. RY*( 2) C 5 0.88 2.33 0.041 5. BD ( 1) C 2 - C 3 /878. BD*( 1) P 1 - C 2 0.52 1.04 0.021 5. BD ( 1) C 2 - C 3 /880. BD*( 1) P 1 - C 11 0.63 1.01 0.023 5. BD ( 1) C 2 - C 3 /884. BD*( 1) C 2 - C 4 2.53 1.38 0.053 5. BD ( 1) C 2 - C 3 /885. BD*( 1) C 3 - C 5 2.00 1.40 0.047 5. BD ( 1) C 2 - C 3 /886. BD*( 1) C 3 - H 29 0.88 1.27 0.030 5. BD ( 1) C 2 - C 3 /889. BD*( 1) C 4 - H 30 3.72 1.28 0.062 5. BD ( 1) C 2 - C 3 /892. BD*( 1) C 5 - H 36 2.81 1.27 0.053 6. BD ( 2) C 2 - C 3 /100. RY*( 2) P 1 0.52 1.28 0.025 6. BD ( 2) C 2 - C 3 /181. RY*( 3) C 4 1.76 1.18 0.044 6. BD ( 2) C 2 - C 3 /207. RY*( 3) C 5 1.68 0.88 0.037 6. BD ( 2) C 2 - C 3 /879. BD*( 1) P 1 - H 10 2.57 0.57 0.036 6. BD ( 2) C 2 - C 3 /880. BD*( 1) P 1 - C 11 1.24 0.52 0.024 6. BD ( 2) C 2 - C 3 /881. BD*( 1) P 1 - C 12 1.39 0.56 0.026 6. BD ( 2) C 2 - C 3 /888. BD*( 2) C 4 - C 6 28.13 0.36 0.091 6. BD ( 2) C 2 - C 3 /891. BD*( 2) C 5 - C 7 25.88 0.36 0.086 7. BD ( 1) C 2 - C 4 /153. RY*( 1) C 3 1.14 2.41 0.047 7. BD ( 1) C 2 - C 4 /154. RY*( 2) C 3 0.67 2.34 0.036 7. BD ( 1) C 2 - C 4 /231. RY*( 1) C 6 0.90 2.34 0.041 7. BD ( 1) C 2 - C 4 /232. RY*( 2) C 6 0.89 2.34 0.041 7. BD ( 1) C 2 - C 4 /878. BD*( 1) P 1 - C 2 0.75 1.04 0.025 7. BD ( 1) C 2 - C 4 /882. BD*( 1) C 2 - C 3 2.55 1.38 0.053 7. BD ( 1) C 2 - C 4 /886. BD*( 1) C 3 - H 29 3.88 1.27 0.063 7. BD ( 1) C 2 - C 4 /887. BD*( 1) C 4 - C 6 1.92 1.40 0.046 7. BD ( 1) C 2 - C 4 /889. BD*( 1) C 4 - H 30 0.81 1.27 0.029 7. BD ( 1) C 2 - C 4 /894. BD*( 1) C 6 - H 37 2.89 1.27 0.054 8. BD ( 1) C 3 - C 5 /127. RY*( 1) C 2 1.60 2.25 0.054 8. BD ( 1) C 3 - C 5 /129. RY*( 3) C 2 0.55 1.93 0.029 8. BD ( 1) C 3 - C 5 /257. RY*( 1) C 7 0.83 2.37 0.040 8. BD ( 1) C 3 - C 5 /258. RY*( 2) C 7 0.87 2.57 0.042 8. BD ( 1) C 3 - C 5 /878. BD*( 1) P 1 - C 2 5.13 1.03 0.066 8. BD ( 1) C 3 - C 5 /882. BD*( 1) C 2 - C 3 2.86 1.38 0.056 8. BD ( 1) C 3 - C 5 /886. BD*( 1) C 3 - H 29 0.63 1.26 0.025 8. BD ( 1) C 3 - C 5 /890. BD*( 1) C 5 - C 7 1.84 1.39 0.045 8. BD ( 1) C 3 - C 5 /892. BD*( 1) C 5 - H 36 0.65 1.26 0.026 8. BD ( 1) C 3 - C 5 /895. BD*( 1) C 7 - H 28 2.93 1.27 0.054 9. BD ( 1) C 3 - H 29 /127. RY*( 1) C 2 1.68 2.06 0.053 9. BD ( 1) C 3 - H 29 /205. RY*( 1) C 5 1.22 2.15 0.046 9. BD ( 1) C 3 - H 29 /882. BD*( 1) C 2 - C 3 0.60 1.18 0.024 9. BD ( 1) C 3 - H 29 /884. BD*( 1) C 2 - C 4 6.05 1.18 0.076 9. BD ( 1) C 3 - H 29 /890. BD*( 1) C 5 - C 7 4.48 1.20 0.065 9. BD ( 1) C 3 - H 29 /892. BD*( 1) C 5 - H 36 0.55 1.07 0.022 10. BD ( 1) C 4 - C 6 /127. RY*( 1) C 2 1.58 2.25 0.053 10. BD ( 1) C 4 - C 6 /130. RY*( 4) C 2 0.53 1.87 0.028 10. BD ( 1) C 4 - C 6 /257. RY*( 1) C 7 0.82 2.37 0.040 10. BD ( 1) C 4 - C 6 /258. RY*( 2) C 7 0.91 2.57 0.043 10. BD ( 1) C 4 - C 6 /878. BD*( 1) P 1 - C 2 4.94 1.03 0.065 10. BD ( 1) C 4 - C 6 /884. BD*( 1) C 2 - C 4 2.74 1.38 0.055 10. BD ( 1) C 4 - C 6 /889. BD*( 1) C 4 - H 30 0.62 1.27 0.025 10. BD ( 1) C 4 - C 6 /893. BD*( 1) C 6 - C 7 1.81 1.39 0.045 10. BD ( 1) C 4 - C 6 /894. BD*( 1) C 6 - H 37 0.67 1.26 0.026 10. BD ( 1) C 4 - C 6 /895. BD*( 1) C 7 - H 28 2.94 1.27 0.055 11. BD ( 2) C 4 - C 6 /130. RY*( 4) C 2 0.72 1.38 0.031 11. BD ( 2) C 4 - C 6 /259. RY*( 3) C 7 1.21 0.90 0.032 11. BD ( 2) C 4 - C 6 /883. BD*( 2) C 2 - C 3 29.05 0.34 0.089 11. BD ( 2) C 4 - C 6 /891. BD*( 2) C 5 - C 7 29.87 0.35 0.092 12. BD ( 1) C 4 - H 30 /127. RY*( 1) C 2 1.73 2.05 0.053 12. BD ( 1) C 4 - H 30 /231. RY*( 1) C 6 1.28 2.14 0.047 12. BD ( 1) C 4 - H 30 /882. BD*( 1) C 2 - C 3 6.20 1.17 0.076 12. BD ( 1) C 4 - H 30 /884. BD*( 1) C 2 - C 4 0.58 1.18 0.023 12. BD ( 1) C 4 - H 30 /893. BD*( 1) C 6 - C 7 4.58 1.19 0.066 12. BD ( 1) C 4 - H 30 /894. BD*( 1) C 6 - H 37 0.58 1.06 0.022 13. BD ( 1) C 5 - C 7 /153. RY*( 1) C 3 0.94 2.40 0.043 13. BD ( 1) C 5 - C 7 /154. RY*( 2) C 3 0.97 2.33 0.043 13. BD ( 1) C 5 - C 7 /231. RY*( 1) C 6 0.92 2.34 0.041 13. BD ( 1) C 5 - C 7 /232. RY*( 2) C 6 1.03 2.34 0.044 13. BD ( 1) C 5 - C 7 /885. BD*( 1) C 3 - C 5 1.99 1.39 0.047 13. BD ( 1) C 5 - C 7 /886. BD*( 1) C 3 - H 29 2.97 1.26 0.055 13. BD ( 1) C 5 - C 7 /892. BD*( 1) C 5 - H 36 0.63 1.26 0.025 13. BD ( 1) C 5 - C 7 /893. BD*( 1) C 6 - C 7 1.74 1.39 0.044 13. BD ( 1) C 5 - C 7 /894. BD*( 1) C 6 - H 37 2.93 1.27 0.054 13. BD ( 1) C 5 - C 7 /895. BD*( 1) C 7 - H 28 0.59 1.27 0.024 14. BD ( 2) C 5 - C 7 /233. RY*( 3) C 6 1.14 0.96 0.032 14. BD ( 2) C 5 - C 7 /883. BD*( 2) C 2 - C 3 31.09 0.34 0.093 14. BD ( 2) C 5 - C 7 /888. BD*( 2) C 4 - C 6 26.71 0.36 0.088 15. BD ( 1) C 5 - H 36 /153. RY*( 1) C 3 2.22 2.20 0.063 15. BD ( 1) C 5 - H 36 /257. RY*( 1) C 7 1.81 2.18 0.056 15. BD ( 1) C 5 - H 36 /258. RY*( 2) C 7 0.50 2.37 0.031 15. BD ( 1) C 5 - H 36 /642. RY*( 1) H 29 0.50 1.36 0.023 15. BD ( 1) C 5 - H 36 /677. RY*( 1) H 36 0.54 1.70 0.027 15. BD ( 1) C 5 - H 36 /882. BD*( 1) C 2 - C 3 5.67 1.18 0.073 15. BD ( 1) C 5 - H 36 /886. BD*( 1) C 3 - H 29 0.53 1.06 0.021 15. BD ( 1) C 5 - H 36 /893. BD*( 1) C 6 - C 7 4.55 1.19 0.066 15. BD ( 1) C 5 - H 36 /895. BD*( 1) C 7 - H 28 0.50 1.07 0.021 16. BD ( 1) C 6 - C 7 /179. RY*( 1) C 4 0.96 2.37 0.043 16. BD ( 1) C 6 - C 7 /180. RY*( 2) C 4 1.05 2.18 0.043 16. BD ( 1) C 6 - C 7 /205. RY*( 1) C 5 0.83 2.34 0.040 16. BD ( 1) C 6 - C 7 /206. RY*( 2) C 5 1.12 2.32 0.046 16. BD ( 1) C 6 - C 7 /887. BD*( 1) C 4 - C 6 1.99 1.40 0.047 16. BD ( 1) C 6 - C 7 /889. BD*( 1) C 4 - H 30 3.04 1.27 0.055 16. BD ( 1) C 6 - C 7 /890. BD*( 1) C 5 - C 7 1.73 1.39 0.044 16. BD ( 1) C 6 - C 7 /892. BD*( 1) C 5 - H 36 2.99 1.26 0.055 16. BD ( 1) C 6 - C 7 /894. BD*( 1) C 6 - H 37 0.60 1.26 0.025 16. BD ( 1) C 6 - C 7 /895. BD*( 1) C 7 - H 28 0.59 1.27 0.024 17. BD ( 1) C 6 - H 37 /179. RY*( 1) C 4 2.32 2.17 0.064 17. BD ( 1) C 6 - H 37 /257. RY*( 1) C 7 1.84 2.17 0.057 17. BD ( 1) C 6 - H 37 /258. RY*( 2) C 7 0.53 2.37 0.032 17. BD ( 1) C 6 - H 37 /637. RY*( 1) H 28 0.51 1.69 0.026 17. BD ( 1) C 6 - H 37 /682. RY*( 1) H 37 0.59 1.69 0.028 17. BD ( 1) C 6 - H 37 /884. BD*( 1) C 2 - C 4 5.78 1.18 0.074 17. BD ( 1) C 6 - H 37 /889. BD*( 1) C 4 - H 30 0.52 1.07 0.021 17. BD ( 1) C 6 - H 37 /890. BD*( 1) C 5 - C 7 4.56 1.19 0.066 17. BD ( 1) C 6 - H 37 /895. BD*( 1) C 7 - H 28 0.51 1.07 0.021 18. BD ( 1) C 7 - H 28 /205. RY*( 1) C 5 2.12 2.15 0.061 18. BD ( 1) C 7 - H 28 /231. RY*( 1) C 6 2.13 2.14 0.060 18. BD ( 1) C 7 - H 28 /885. BD*( 1) C 3 - C 5 4.79 1.19 0.068 18. BD ( 1) C 7 - H 28 /887. BD*( 1) C 4 - C 6 4.77 1.20 0.068 18. BD ( 1) C 7 - H 28 /892. BD*( 1) C 5 - H 36 0.52 1.07 0.021 18. BD ( 1) C 7 - H 28 /894. BD*( 1) C 6 - H 37 0.52 1.07 0.021 22. BD ( 1) C 11 - C 26 /879. BD*( 1) P 1 - H 10 0.76 0.95 0.025 22. BD ( 1) C 11 - C 26 /881. BD*( 1) P 1 - C 12 1.00 0.94 0.029 22. BD ( 1) C 11 - C 26 /923. BD*( 1) C 27 - H 50 1.95 1.13 0.042 23. BD ( 1) C 11 - H 34 /585. RY*( 1) C 26 0.93 1.96 0.038 23. BD ( 1) C 11 - H 34 /878. BD*( 1) P 1 - C 2 0.84 0.82 0.024 23. BD ( 1) C 11 - H 34 /879. BD*( 1) P 1 - H 10 2.66 0.84 0.043 23. BD ( 1) C 11 - H 34 /920. BD*( 1) C 26 - H 31 0.86 1.01 0.026 23. BD ( 1) C 11 - H 34 /921. BD*( 1) C 26 - H 32 1.88 1.00 0.039 24. BD ( 1) C 11 - H 35 /102. RY*( 4) P 1 0.52 1.86 0.028 24. BD ( 1) C 11 - H 35 /586. RY*( 2) C 26 1.14 2.24 0.045 24. BD ( 1) C 11 - H 35 /878. BD*( 1) P 1 - C 2 2.20 0.82 0.038 24. BD ( 1) C 11 - H 35 /919. BD*( 1) C 26 - C 27 2.01 0.97 0.040 24. BD ( 1) C 11 - H 35 /921. BD*( 1) C 26 - H 32 0.91 1.00 0.027 25. BD ( 1) C 12 - H 24 /612. RY*( 2) C 27 0.55 2.42 0.033 25. BD ( 1) C 12 - H 24 /878. BD*( 1) P 1 - C 2 1.33 0.80 0.030 25. BD ( 1) C 12 - H 24 /922. BD*( 1) C 27 - H 33 3.37 0.98 0.052 26. BD ( 1) C 12 - H 25 /613. RY*( 3) C 27 0.54 2.50 0.033 26. BD ( 1) C 12 - H 25 /880. BD*( 1) P 1 - C 11 0.57 0.78 0.019 26. BD ( 1) C 12 - H 25 /919. BD*( 1) C 26 - C 27 2.52 0.97 0.044 27. BD ( 1) C 12 - C 27 /585. RY*( 1) C 26 0.60 2.06 0.031 27. BD ( 1) C 12 - C 27 /920. BD*( 1) C 26 - H 31 2.27 1.11 0.045 42. BD ( 1) C 26 - C 27 /901. BD*( 1) C 11 - H 35 1.89 1.09 0.041 42. BD ( 1) C 26 - C 27 /903. BD*( 1) C 12 - H 25 2.78 1.11 0.050 43. BD ( 1) C 26 - H 31 /344. RY*( 3) C 11 0.78 1.82 0.034 43. BD ( 1) C 26 - H 31 /612. RY*( 2) C 27 0.89 2.43 0.042 43. BD ( 1) C 26 - H 31 /880. BD*( 1) P 1 - C 11 3.31 0.78 0.046 43. BD ( 1) C 26 - H 31 /900. BD*( 1) C 11 - H 34 0.83 0.99 0.026 43. BD ( 1) C 26 - H 31 /904. BD*( 1) C 12 - C 27 2.43 0.97 0.043 44. BD ( 1) C 26 - H 32 /343. RY*( 2) C 11 0.60 1.74 0.029 44. BD ( 1) C 26 - H 32 /880. BD*( 1) P 1 - C 11 0.54 0.77 0.019 44. BD ( 1) C 26 - H 32 /900. BD*( 1) C 11 - H 34 2.40 0.99 0.043 44. BD ( 1) C 26 - H 32 /901. BD*( 1) C 11 - H 35 0.79 0.99 0.025 44. BD ( 1) C 26 - H 32 /922. BD*( 1) C 27 - H 33 3.00 0.99 0.049 45. BD ( 1) C 27 - H 33 /369. RY*( 2) C 12 0.66 1.81 0.031 45. BD ( 1) C 27 - H 33 /902. BD*( 1) C 12 - H 24 3.41 0.98 0.052 45. BD ( 1) C 27 - H 33 /921. BD*( 1) C 26 - H 32 2.77 0.98 0.047 46. BD ( 1) C 27 - H 50 /370. RY*( 3) C 12 0.91 2.17 0.040 46. BD ( 1) C 27 - H 50 /586. RY*( 2) C 26 0.65 2.22 0.034 46. BD ( 1) C 27 - H 50 /881. BD*( 1) P 1 - C 12 2.70 0.81 0.044 46. BD ( 1) C 27 - H 50 /899. BD*( 1) C 11 - C 26 2.75 0.96 0.046 46. BD ( 1) C 27 - H 50 /921. BD*( 1) C 26 - H 32 0.57 0.99 0.021 62. CR ( 2) P 1 / 99. RY*( 1) P 1 0.57 9.06 0.065 62. CR ( 2) P 1 /127. RY*( 1) C 2 0.97 9.29 0.085 62. CR ( 2) P 1 /878. BD*( 1) P 1 - C 2 0.60 8.08 0.063 62. CR ( 2) P 1 /879. BD*( 1) P 1 - H 10 1.06 8.10 0.085 62. CR ( 2) P 1 /880. BD*( 1) P 1 - C 11 1.56 8.05 0.102 62. CR ( 2) P 1 /882. BD*( 1) C 2 - C 3 1.53 8.42 0.102 62. CR ( 2) P 1 /884. BD*( 1) C 2 - C 4 1.47 8.42 0.100 66. CR ( 1) C 2 /106. RY*( 8) P 1 0.65 11.71 0.078 66. CR ( 1) C 2 /154. RY*( 2) C 3 1.32 11.94 0.112 66. CR ( 1) C 2 /180. RY*( 2) C 4 1.41 11.79 0.115 66. CR ( 1) C 2 /885. BD*( 1) C 3 - C 5 0.55 11.00 0.070 66. CR ( 1) C 2 /887. BD*( 1) C 4 - C 6 0.56 11.00 0.070 67. CR ( 1) C 3 /129. RY*( 3) C 2 1.55 11.52 0.119 67. CR ( 1) C 3 /206. RY*( 2) C 5 1.37 11.92 0.114 67. CR ( 1) C 3 /643. RY*( 2) H 29 0.55 12.61 0.074 67. CR ( 1) C 3 /878. BD*( 1) P 1 - C 2 0.99 10.63 0.093 67. CR ( 1) C 3 /884. BD*( 1) C 2 - C 4 0.65 10.97 0.076 67. CR ( 1) C 3 /890. BD*( 1) C 5 - C 7 0.57 10.99 0.071 68. CR ( 1) C 4 /129. RY*( 3) C 2 0.99 11.52 0.095 68. CR ( 1) C 4 /130. RY*( 4) C 2 0.55 11.47 0.071 68. CR ( 1) C 4 /232. RY*( 2) C 6 1.39 11.93 0.115 68. CR ( 1) C 4 /648. RY*( 2) H 30 0.55 12.66 0.074 68. CR ( 1) C 4 /878. BD*( 1) P 1 - C 2 0.94 10.63 0.091 68. CR ( 1) C 4 /882. BD*( 1) C 2 - C 3 0.67 10.97 0.077 68. CR ( 1) C 4 /893. BD*( 1) C 6 - C 7 0.58 10.98 0.071 69. CR ( 1) C 5 /154. RY*( 2) C 3 0.62 11.93 0.077 69. CR ( 1) C 5 /258. RY*( 2) C 7 0.86 12.16 0.091 69. CR ( 1) C 5 /261. RY*( 5) C 7 0.79 11.75 0.086 69. CR ( 1) C 5 /678. RY*( 2) H 36 0.50 12.06 0.070 69. CR ( 1) C 5 /882. BD*( 1) C 2 - C 3 0.85 10.97 0.087 69. CR ( 1) C 5 /893. BD*( 1) C 6 - C 7 0.54 10.98 0.069 70. CR ( 1) C 6 /180. RY*( 2) C 4 0.75 11.78 0.084 70. CR ( 1) C 6 /183. RY*( 5) C 4 0.60 11.96 0.075 70. CR ( 1) C 6 /258. RY*( 2) C 7 0.85 12.16 0.091 70. CR ( 1) C 6 /260. RY*( 4) C 7 0.78 11.76 0.086 70. CR ( 1) C 6 /683. RY*( 2) H 37 0.50 12.08 0.069 70. CR ( 1) C 6 /884. BD*( 1) C 2 - C 4 0.84 10.97 0.086 70. CR ( 1) C 6 /890. BD*( 1) C 5 - C 7 0.54 10.98 0.069 71. CR ( 1) C 7 /206. RY*( 2) C 5 1.14 11.91 0.104 71. CR ( 1) C 7 /232. RY*( 2) C 6 1.07 11.93 0.101 71. CR ( 1) C 7 /885. BD*( 1) C 3 - C 5 0.61 10.99 0.073 71. CR ( 1) C 7 /887. BD*( 1) C 4 - C 6 0.61 10.99 0.073 78. CR ( 1) C 11 /104. RY*( 6) P 1 0.53 11.53 0.070 78. CR ( 1) C 11 /587. RY*( 3) C 26 0.62 12.16 0.078 881. BD*( 1) P 1 - C 12 / 99. RY*( 1) P 1 3.76 0.97 0.162 881. BD*( 1) P 1 - C 12 /372. RY*( 5) C 12 0.63 0.78 0.065 881. BD*( 1) P 1 - C 12 /879. BD*( 1) P 1 - H 10 4.85 0.01 0.019 881. BD*( 1) P 1 - C 12 /899. BD*( 1) C 11 - C 26 1.20 0.15 0.038 883. BD*( 2) C 2 - C 3 /155. RY*( 3) C 3 2.36 0.82 0.092 883. BD*( 2) C 2 - C 3 /207. RY*( 3) C 5 0.54 0.53 0.035 883. BD*( 2) C 2 - C 3 /879. BD*( 1) P 1 - H 10 2.42 0.22 0.043 883. BD*( 2) C 2 - C 3 /880. BD*( 1) P 1 - C 11 1.02 0.17 0.025 883. BD*( 2) C 2 - C 3 /881. BD*( 1) P 1 - C 12 1.99 0.21 0.035 883. BD*( 2) C 2 - C 3 /888. BD*( 2) C 4 - C 6 336.04 0.01 0.093 888. BD*( 2) C 4 - C 6 /181. RY*( 3) C 4 0.69 0.82 0.054 888. BD*( 2) C 4 - C 6 /233. RY*( 3) C 6 2.05 0.60 0.080 891. BD*( 2) C 5 - C 7 /207. RY*( 3) C 5 2.10 0.52 0.073 891. BD*( 2) C 5 - C 7 /259. RY*( 3) C 7 2.25 0.55 0.078 from unit 1 to unit 2 1. BD ( 1) P 1 - C 2 /283. RY*( 1) O 8 0.34 2.12 0.024 2. BD ( 1) P 1 - H 10 /283. RY*( 1) O 8 0.65 2.02 0.032 2. BD ( 1) P 1 - H 10 /285. RY*( 3) O 8 0.07 1.45 0.009 3. BD ( 1) P 1 - C 11 /283. RY*( 1) O 8 0.88 2.09 0.038 3. BD ( 1) P 1 - C 11 /286. RY*( 4) O 8 0.16 2.82 0.019 4. BD ( 1) P 1 - C 12 /283. RY*( 1) O 8 0.45 2.00 0.027 4. BD ( 1) P 1 - C 12 /288. RY*( 6) O 8 0.18 3.74 0.024 881. BD*( 1) P 1 - C 12 /288. RY*( 6) O 8 0.20 2.95 0.072 from unit 1 to unit 3 1. BD ( 1) P 1 - C 2 / 98. LP*( 1)Si 9 1.78 0.79 0.036 1. BD ( 1) P 1 - C 2 /822. RY*( 1) H 44 0.07 1.48 0.009 1. BD ( 1) P 1 - C 2 /898. BD*( 1)Si 9 - H 49 0.07 0.98 0.008 2. BD ( 1) P 1 - H 10 / 98. LP*( 1)Si 9 4.05 0.69 0.051 2. BD ( 1) P 1 - H 10 /313. RY*( 5)Si 9 0.06 2.36 0.011 2. BD ( 1) P 1 - H 10 /316. RY*( 8)Si 9 0.06 2.57 0.012 2. BD ( 1) P 1 - H 10 /745. RY*( 7) C 40 0.17 2.51 0.019 2. BD ( 1) P 1 - H 10 /925. BD*( 2) C 38 - C 39 0.10 0.62 0.008 2. BD ( 1) P 1 - H 10 /930. BD*( 2) C 40 - C 43 0.23 0.62 0.011 3. BD ( 1) P 1 - C 11 / 98. LP*( 1)Si 9 3.25 0.76 0.048 3. BD ( 1) P 1 - C 11 /898. BD*( 1)Si 9 - H 49 0.09 0.95 0.008 4. BD ( 1) P 1 - C 12 / 98. LP*( 1)Si 9 0.53 0.68 0.018 6. BD ( 2) C 2 - C 3 / 98. LP*( 1)Si 9 0.06 0.44 0.004 6. BD ( 2) C 2 - C 3 /451. RY*( 6) C 15 0.10 2.38 0.015 6. BD ( 2) C 2 - C 3 /452. RY*( 7) C 15 0.05 3.12 0.013 6. BD ( 2) C 2 - C 3 /911. BD*( 2) C 15 - C 17 0.56 0.37 0.013 11. BD ( 2) C 4 - C 6 /400. RY*( 7) C 13 0.06 2.38 0.012 11. BD ( 2) C 4 - C 6 /906. BD*( 2) C 13 - C 14 0.12 0.36 0.006 12. BD ( 1) C 4 - H 30 / 98. LP*( 1)Si 9 0.13 0.72 0.009 14. BD ( 2) C 5 - C 7 /911. BD*( 2) C 15 - C 17 0.15 0.36 0.007 24. BD ( 1) C 11 - H 35 /822. RY*( 1) H 44 0.10 1.40 0.010 61. CR ( 1) P 1 / 98. LP*( 1)Si 9 0.08 77.12 0.074 62. CR ( 2) P 1 / 98. LP*( 1)Si 9 0.58 7.96 0.066 881. BD*( 1) P 1 - C 12 /316. RY*( 8)Si 9 0.07 1.75 0.031 881. BD*( 1) P 1 - C 12 /896. BD*( 1)Si 9 - C 13 0.09 0.04 0.005 881. BD*( 1) P 1 - C 12 /897. BD*( 1)Si 9 - C 38 0.49 0.04 0.011 881. BD*( 1) P 1 - C 12 /898. BD*( 1)Si 9 - H 49 0.14 0.07 0.008 883. BD*( 2) C 2 - C 3 / 98. LP*( 1)Si 9 0.30 0.08 0.008 883. BD*( 2) C 2 - C 3 /906. BD*( 2) C 13 - C 14 1.31 0.01 0.006 883. BD*( 2) C 2 - C 3 /911. BD*( 2) C 15 - C 17 0.05 0.02 0.001 888. BD*( 2) C 4 - C 6 / 98. LP*( 1)Si 9 0.31 0.07 0.008 891. BD*( 2) C 5 - C 7 /911. BD*( 2) C 15 - C 17 0.57 0.01 0.004 from unit 2 to unit 1 72. CR ( 1) O 8 / 99. RY*( 1) P 1 0.39 20.60 0.081 72. CR ( 1) O 8 /103. RY*( 5) P 1 0.55 20.90 0.095 72. CR ( 1) O 8 /105. RY*( 7) P 1 0.11 20.92 0.042 72. CR ( 1) O 8 /878. BD*( 1) P 1 - C 2 0.49 19.62 0.090 72. CR ( 1) O 8 /879. BD*( 1) P 1 - H 10 1.05 19.64 0.131 72. CR ( 1) O 8 /880. BD*( 1) P 1 - C 11 1.11 19.59 0.135 72. CR ( 1) O 8 /881. BD*( 1) P 1 - C 12 4.70 19.63 0.284 72. CR ( 1) O 8 /882. BD*( 1) C 2 - C 3 0.06 19.96 0.032 94. LP ( 1) O 8 / 99. RY*( 1) P 1 0.20 1.72 0.017 94. LP ( 1) O 8 /101. RY*( 3) P 1 1.78 1.41 0.045 94. LP ( 1) O 8 /102. RY*( 4) P 1 0.24 1.78 0.019 94. LP ( 1) O 8 /103. RY*( 5) P 1 0.71 2.02 0.034 94. LP ( 1) O 8 /104. RY*( 6) P 1 0.41 1.62 0.023 94. LP ( 1) O 8 /105. RY*( 7) P 1 0.07 2.03 0.010 94. LP ( 1) O 8 /343. RY*( 2) C 11 0.07 1.67 0.010 94. LP ( 1) O 8 /345. RY*( 4) C 11 0.07 1.56 0.009 94. LP ( 1) O 8 /878. BD*( 1) P 1 - C 2 0.37 0.74 0.015 94. LP ( 1) O 8 /880. BD*( 1) P 1 - C 11 3.67 0.71 0.046 94. LP ( 1) O 8 /881. BD*( 1) P 1 - C 12 5.58 0.74 0.059 94. LP ( 1) O 8 /882. BD*( 1) C 2 - C 3 0.09 1.08 0.009 94. LP ( 1) O 8 /887. BD*( 1) C 4 - C 6 0.14 1.10 0.011 94. LP ( 1) O 8 /888. BD*( 2) C 4 - C 6 0.06 0.55 0.005 94. LP ( 1) O 8 /899. BD*( 1) C 11 - C 26 1.83 0.90 0.037 94. LP ( 1) O 8 /901. BD*( 1) C 11 - H 35 0.13 0.93 0.010 95. LP ( 2) O 8 /100. RY*( 2) P 1 2.39 1.36 0.052 95. LP ( 2) O 8 /104. RY*( 6) P 1 0.13 1.51 0.013 95. LP ( 2) O 8 /108. RY*( 10) P 1 0.14 2.86 0.018 95. LP ( 2) O 8 /114. RY*( 16) P 1 0.06 2.88 0.012 95. LP ( 2) O 8 /131. RY*( 5) C 2 0.05 2.24 0.010 95. LP ( 2) O 8 /878. BD*( 1) P 1 - C 2 2.73 0.62 0.037 95. LP ( 2) O 8 /879. BD*( 1) P 1 - H 10 1.65 0.64 0.029 95. LP ( 2) O 8 /880. BD*( 1) P 1 - C 11 1.30 0.59 0.025 95. LP ( 2) O 8 /881. BD*( 1) P 1 - C 12 0.35 0.63 0.014 95. LP ( 2) O 8 /882. BD*( 1) C 2 - C 3 0.49 0.96 0.020 95. LP ( 2) O 8 /883. BD*( 2) C 2 - C 3 1.02 0.43 0.020 95. LP ( 2) O 8 /887. BD*( 1) C 4 - C 6 0.22 0.99 0.013 95. LP ( 2) O 8 /888. BD*( 2) C 4 - C 6 0.19 0.44 0.009 95. LP ( 2) O 8 /899. BD*( 1) C 11 - C 26 0.34 0.78 0.015 95. LP ( 2) O 8 /900. BD*( 1) C 11 - H 34 0.07 0.80 0.007 96. LP ( 3) O 8 / 99. RY*( 1) P 1 0.15 2.00 0.017 96. LP ( 3) O 8 /101. RY*( 3) P 1 0.41 1.69 0.026 96. LP ( 3) O 8 /103. RY*( 5) P 1 1.31 2.30 0.053 96. LP ( 3) O 8 /105. RY*( 7) P 1 0.19 2.32 0.020 96. LP ( 3) O 8 /114. RY*( 16) P 1 0.12 3.27 0.019 96. LP ( 3) O 8 /115. RY*( 17) P 1 0.06 3.07 0.013 96. LP ( 3) O 8 /343. RY*( 2) C 11 0.07 1.95 0.011 96. LP ( 3) O 8 /878. BD*( 1) P 1 - C 2 0.67 1.02 0.025 96. LP ( 3) O 8 /879. BD*( 1) P 1 - H 10 2.21 1.04 0.045 96. LP ( 3) O 8 /880. BD*( 1) P 1 - C 11 0.60 0.99 0.023 96. LP ( 3) O 8 /881. BD*( 1) P 1 - C 12 9.57 1.03 0.091 96. LP ( 3) O 8 /882. BD*( 1) C 2 - C 3 0.09 1.36 0.011 96. LP ( 3) O 8 /883. BD*( 2) C 2 - C 3 0.07 0.82 0.007 97. LP ( 4) O 8 / 99. RY*( 1) P 1 21.20 1.79 0.188 97. LP ( 4) O 8 /100. RY*( 2) P 1 0.06 1.54 0.009 97. LP ( 4) O 8 /101. RY*( 3) P 1 0.18 1.49 0.016 97. LP ( 4) O 8 /103. RY*( 5) P 1 0.35 2.10 0.026 97. LP ( 4) O 8 /105. RY*( 7) P 1 0.10 2.11 0.014 97. LP ( 4) O 8 /109. RY*( 11) P 1 0.10 2.89 0.016 97. LP ( 4) O 8 /110. RY*( 12) P 1 0.06 2.89 0.012 97. LP ( 4) O 8 /111. RY*( 13) P 1 0.10 3.24 0.017 97. LP ( 4) O 8 /112. RY*( 14) P 1 0.11 2.66 0.017 97. LP ( 4) O 8 /114. RY*( 16) P 1 0.18 3.06 0.023 97. LP ( 4) O 8 /117. RY*( 19) P 1 0.06 2.82 0.013 97. LP ( 4) O 8 /118. RY*( 20) P 1 0.06 3.21 0.013 97. LP ( 4) O 8 /120. RY*( 22) P 1 0.36 6.86 0.048 97. LP ( 4) O 8 /122. RY*( 24) P 1 0.24 13.80 0.056 97. LP ( 4) O 8 /123. RY*( 25) P 1 0.15 6.94 0.032 97. LP ( 4) O 8 /124. RY*( 26) P 1 0.33 6.90 0.047 97. LP ( 4) O 8 /125. RY*( 27) P 1 0.07 3.14 0.015 97. LP ( 4) O 8 /128. RY*( 2) C 2 0.11 1.62 0.013 97. LP ( 4) O 8 /130. RY*( 4) C 2 0.24 1.65 0.019 97. LP ( 4) O 8 /132. RY*( 6) C 2 0.13 2.81 0.019 97. LP ( 4) O 8 /339. RY*( 3) H 10 0.06 2.84 0.013 97. LP ( 4) O 8 /342. RY*( 1) C 11 0.10 2.08 0.014 97. LP ( 4) O 8 /343. RY*( 2) C 11 0.09 1.74 0.012 97. LP ( 4) O 8 /348. RY*( 7) C 11 0.10 1.98 0.014 97. LP ( 4) O 8 /368. RY*( 1) C 12 0.19 2.54 0.021 97. LP ( 4) O 8 /878. BD*( 1) P 1 - C 2 16.16 0.81 0.109 97. LP ( 4) O 8 /879. BD*( 1) P 1 - H 10 24.00 0.83 0.134 97. LP ( 4) O 8 /880. BD*( 1) P 1 - C 11 25.80 0.78 0.135 97. LP ( 4) O 8 /881. BD*( 1) P 1 - C 12 70.72 0.82 0.223 97. LP ( 4) O 8 /882. BD*( 1) C 2 - C 3 0.50 1.15 0.023 97. LP ( 4) O 8 /883. BD*( 2) C 2 - C 3 0.12 0.61 0.008 97. LP ( 4) O 8 /884. BD*( 1) C 2 - C 4 0.23 1.15 0.016 97. LP ( 4) O 8 /899. BD*( 1) C 11 - C 26 0.44 0.97 0.020 within unit 2 None above threshold from unit 2 to unit 3 72. CR ( 1) O 8 / 98. LP*( 1)Si 9 19.30 19.50 0.597 72. CR ( 1) O 8 /311. RY*( 3)Si 9 1.49 20.69 0.157 72. CR ( 1) O 8 /314. RY*( 6)Si 9 0.05 21.07 0.030 94. LP ( 1) O 8 / 98. LP*( 1)Si 9 13.05 0.62 0.086 94. LP ( 1) O 8 /310. RY*( 2)Si 9 1.95 2.08 0.058 94. LP ( 1) O 8 /311. RY*( 3)Si 9 1.37 1.81 0.045 94. LP ( 1) O 8 /320. RY*( 12)Si 9 0.32 2.01 0.023 94. LP ( 1) O 8 /322. RY*( 14)Si 9 0.12 1.76 0.013 94. LP ( 1) O 8 /328. RY*( 20)Si 9 0.05 3.76 0.013 94. LP ( 1) O 8 /395. RY*( 2) C 13 0.06 1.83 0.009 94. LP ( 1) O 8 /396. RY*( 3) C 13 0.17 1.69 0.015 94. LP ( 1) O 8 /399. RY*( 6) C 13 0.05 2.65 0.010 94. LP ( 1) O 8 /688. RY*( 2) C 38 0.13 1.99 0.014 94. LP ( 1) O 8 /689. RY*( 3) C 38 0.05 1.50 0.008 94. LP ( 1) O 8 /691. RY*( 5) C 38 0.05 1.82 0.009 94. LP ( 1) O 8 /896. BD*( 1)Si 9 - C 13 0.32 0.79 0.014 94. LP ( 1) O 8 /897. BD*( 1)Si 9 - C 38 4.47 0.78 0.053 94. LP ( 1) O 8 /898. BD*( 1)Si 9 - H 49 5.03 0.81 0.057 94. LP ( 1) O 8 /906. BD*( 2) C 13 - C 14 0.08 0.55 0.006 94. LP ( 1) O 8 /924. BD*( 1) C 38 - C 39 0.17 1.09 0.012 94. LP ( 1) O 8 /925. BD*( 2) C 38 - C 39 0.10 0.55 0.007 95. LP ( 2) O 8 / 98. LP*( 1)Si 9 1.59 0.51 0.027 95. LP ( 2) O 8 /309. RY*( 1)Si 9 4.34 1.91 0.083 95. LP ( 2) O 8 /310. RY*( 2)Si 9 0.24 1.97 0.020 95. LP ( 2) O 8 /311. RY*( 3)Si 9 0.31 1.69 0.021 95. LP ( 2) O 8 /318. RY*( 10)Si 9 0.07 1.54 0.010 95. LP ( 2) O 8 /319. RY*( 11)Si 9 0.17 1.65 0.015 95. LP ( 2) O 8 /322. RY*( 14)Si 9 0.12 1.65 0.013 95. LP ( 2) O 8 /395. RY*( 2) C 13 0.10 1.72 0.012 95. LP ( 2) O 8 /896. BD*( 1)Si 9 - C 13 10.28 0.67 0.075 95. LP ( 2) O 8 /897. BD*( 1)Si 9 - C 38 4.67 0.67 0.050 95. LP ( 2) O 8 /898. BD*( 1)Si 9 - H 49 1.03 0.70 0.024 95. LP ( 2) O 8 /906. BD*( 2) C 13 - C 14 0.40 0.44 0.013 95. LP ( 2) O 8 /924. BD*( 1) C 38 - C 39 0.10 0.98 0.009 95. LP ( 2) O 8 /925. BD*( 2) C 38 - C 39 0.08 0.44 0.006 95. LP ( 2) O 8 /929. BD*( 1) C 40 - C 43 0.08 0.99 0.008 96. LP ( 3) O 8 / 98. LP*( 1)Si 9 299.24 0.90 0.465 96. LP ( 3) O 8 /309. RY*( 1)Si 9 0.40 2.31 0.030 96. LP ( 3) O 8 /310. RY*( 2)Si 9 0.72 2.37 0.040 96. LP ( 3) O 8 /311. RY*( 3)Si 9 1.99 2.09 0.062 96. LP ( 3) O 8 /312. RY*( 4)Si 9 0.07 2.40 0.012 96. LP ( 3) O 8 /313. RY*( 5)Si 9 2.49 2.57 0.078 96. LP ( 3) O 8 /314. RY*( 6)Si 9 0.19 2.47 0.021 96. LP ( 3) O 8 /315. RY*( 7)Si 9 0.40 1.87 0.026 96. LP ( 3) O 8 /316. RY*( 8)Si 9 1.21 2.78 0.056 96. LP ( 3) O 8 /317. RY*( 9)Si 9 0.36 2.21 0.027 96. LP ( 3) O 8 /318. RY*( 10)Si 9 0.07 1.94 0.011 96. LP ( 3) O 8 /320. RY*( 12)Si 9 0.27 2.30 0.024 96. LP ( 3) O 8 /324. RY*( 16)Si 9 0.47 2.50 0.033 96. LP ( 3) O 8 /325. RY*( 17)Si 9 0.18 2.95 0.022 96. LP ( 3) O 8 /326. RY*( 18)Si 9 0.17 2.63 0.021 96. LP ( 3) O 8 /327. RY*( 19)Si 9 0.22 2.96 0.024 96. LP ( 3) O 8 /328. RY*( 20)Si 9 0.40 4.04 0.039 96. LP ( 3) O 8 /329. RY*( 21)Si 9 0.72 3.73 0.050 96. LP ( 3) O 8 /330. RY*( 22)Si 9 0.31 3.14 0.030 96. LP ( 3) O 8 /331. RY*( 23)Si 9 1.35 3.66 0.068 96. LP ( 3) O 8 /332. RY*( 24)Si 9 0.61 2.96 0.041 96. LP ( 3) O 8 /334. RY*( 26)Si 9 0.11 6.46 0.026 96. LP ( 3) O 8 /394. RY*( 1) C 13 0.73 2.47 0.041 96. LP ( 3) O 8 /395. RY*( 2) C 13 0.47 2.11 0.031 96. LP ( 3) O 8 /396. RY*( 3) C 13 0.97 1.97 0.042 96. LP ( 3) O 8 /397. RY*( 4) C 13 0.38 1.90 0.026 96. LP ( 3) O 8 /400. RY*( 7) C 13 0.06 2.86 0.012 96. LP ( 3) O 8 /401. RY*( 8) C 13 0.26 2.56 0.025 96. LP ( 3) O 8 /404. RY*( 11) C 13 0.12 2.84 0.018 96. LP ( 3) O 8 /424. RY*( 5) C 14 0.06 2.35 0.011 96. LP ( 3) O 8 /451. RY*( 6) C 15 0.08 2.84 0.014 96. LP ( 3) O 8 /453. RY*( 8) C 15 0.07 2.45 0.013 96. LP ( 3) O 8 /555. RY*( 1) H 20 0.12 1.61 0.013 96. LP ( 3) O 8 /687. RY*( 1) C 38 0.72 2.38 0.040 96. LP ( 3) O 8 /688. RY*( 2) C 38 0.25 2.28 0.023 96. LP ( 3) O 8 /689. RY*( 3) C 38 0.89 1.78 0.039 96. LP ( 3) O 8 /690. RY*( 4) C 38 0.18 1.91 0.018 96. LP ( 3) O 8 /692. RY*( 6) C 38 0.22 2.73 0.024 96. LP ( 3) O 8 /701. RY*( 15) C 38 0.11 3.15 0.018 96. LP ( 3) O 8 /713. RY*( 1) C 39 0.11 2.39 0.015 96. LP ( 3) O 8 /717. RY*( 5) C 39 0.19 2.38 0.021 96. LP ( 3) O 8 /740. RY*( 2) C 40 0.06 2.24 0.011 96. LP ( 3) O 8 /791. RY*( 1) H 42 0.17 1.56 0.016 96. LP ( 3) O 8 /868. RY*( 1) H 49 0.22 1.72 0.019 96. LP ( 3) O 8 /870. RY*( 3) H 49 0.13 3.15 0.019 96. LP ( 3) O 8 /872. RY*( 5) H 49 0.10 2.99 0.016 96. LP ( 3) O 8 /896. BD*( 1)Si 9 - C 13 1.82 1.07 0.042 96. LP ( 3) O 8 /897. BD*( 1)Si 9 - C 38 4.11 1.06 0.063 96. LP ( 3) O 8 /898. BD*( 1)Si 9 - H 49 1.87 1.10 0.043 96. LP ( 3) O 8 /905. BD*( 1) C 13 - C 14 0.11 1.37 0.012 96. LP ( 3) O 8 /907. BD*( 1) C 13 - C 15 0.33 1.37 0.020 96. LP ( 3) O 8 /924. BD*( 1) C 38 - C 39 0.09 1.37 0.011 96. LP ( 3) O 8 /926. BD*( 1) C 38 - C 40 0.35 1.37 0.021 97. LP ( 4) O 8 / 98. LP*( 1)Si 9 5.50 0.70 0.055 97. LP ( 4) O 8 /309. RY*( 1)Si 9 0.48 2.10 0.031 97. LP ( 4) O 8 /310. RY*( 2)Si 9 1.59 2.16 0.057 97. LP ( 4) O 8 /311. RY*( 3)Si 9 2.01 1.88 0.060 97. LP ( 4) O 8 /312. RY*( 4)Si 9 0.40 2.20 0.029 97. LP ( 4) O 8 /313. RY*( 5)Si 9 0.16 2.37 0.019 97. LP ( 4) O 8 /314. RY*( 6)Si 9 0.09 2.26 0.014 97. LP ( 4) O 8 /315. RY*( 7)Si 9 0.13 1.66 0.014 97. LP ( 4) O 8 /322. RY*( 14)Si 9 0.14 1.84 0.015 97. LP ( 4) O 8 /323. RY*( 15)Si 9 0.13 2.15 0.016 97. LP ( 4) O 8 /324. RY*( 16)Si 9 0.22 2.30 0.022 97. LP ( 4) O 8 /897. BD*( 1)Si 9 - C 38 0.13 0.86 0.010 97. LP ( 4) O 8 /898. BD*( 1)Si 9 - H 49 1.85 0.89 0.039 from unit 3 to unit 1 19. BD ( 1)Si 9 - C 13 /881. BD*( 1) P 1 - C 12 0.15 0.81 0.010 20. BD ( 1)Si 9 - C 38 /881. BD*( 1) P 1 - C 12 0.19 0.81 0.012 21. BD ( 1)Si 9 - H 49 / 99. RY*( 1) P 1 0.12 1.68 0.013 21. BD ( 1)Si 9 - H 49 /878. BD*( 1) P 1 - C 2 0.08 0.70 0.007 21. BD ( 1)Si 9 - H 49 /879. BD*( 1) P 1 - H 10 0.13 0.72 0.009 21. BD ( 1)Si 9 - H 49 /880. BD*( 1) P 1 - C 11 0.16 0.67 0.009 21. BD ( 1)Si 9 - H 49 /881. BD*( 1) P 1 - C 12 0.33 0.71 0.014 29. BD ( 2) C 13 - C 14 /186. RY*( 8) C 4 0.14 1.95 0.016 29. BD ( 2) C 13 - C 14 /888. BD*( 2) C 4 - C 6 0.22 0.35 0.008 34. BD ( 2) C 15 - C 17 /128. RY*( 2) C 2 0.06 1.34 0.008 37. BD ( 2) C 16 - C 18 /888. BD*( 2) C 4 - C 6 0.09 0.35 0.005 53. BD ( 2) C 40 - C 43 /879. BD*( 1) P 1 - H 10 0.12 0.56 0.008 74. CR ( 2)Si 9 /879. BD*( 1) P 1 - H 10 0.06 6.58 0.018 74. CR ( 2)Si 9 /881. BD*( 1) P 1 - C 12 0.35 6.56 0.045 98. LP*( 1)Si 9 / 99. RY*( 1) P 1 0.51 1.10 0.050 98. LP*( 1)Si 9 /129. RY*( 3) C 2 0.08 1.01 0.020 98. LP*( 1)Si 9 /343. RY*( 2) C 11 0.12 1.05 0.025 98. LP*( 1)Si 9 /345. RY*( 4) C 11 0.17 0.94 0.029 98. LP*( 1)Si 9 /878. BD*( 1) P 1 - C 2 1.80 0.11 0.029 98. LP*( 1)Si 9 /879. BD*( 1) P 1 - H 10 1.39 0.14 0.027 98. LP*( 1)Si 9 /880. BD*( 1) P 1 - C 11 4.02 0.09 0.037 98. LP*( 1)Si 9 /881. BD*( 1) P 1 - C 12 12.89 0.12 0.071 98. LP*( 1)Si 9 /882. BD*( 1) C 2 - C 3 0.07 0.46 0.012 98. LP*( 1)Si 9 /899. BD*( 1) C 11 - C 26 0.30 0.27 0.020 930. BD*( 2) C 40 - C 43 /879. BD*( 1) P 1 - H 10 0.26 0.21 0.015 from unit 3 to unit 2 19. BD ( 1)Si 9 - C 13 /283. RY*( 1) O 8 0.25 2.02 0.020 19. BD ( 1)Si 9 - C 13 /285. RY*( 3) O 8 0.16 1.45 0.014 19. BD ( 1)Si 9 - C 13 /286. RY*( 4) O 8 0.21 2.75 0.022 20. BD ( 1)Si 9 - C 38 /283. RY*( 1) O 8 0.30 2.02 0.022 20. BD ( 1)Si 9 - C 38 /285. RY*( 3) O 8 0.20 1.45 0.015 20. BD ( 1)Si 9 - C 38 /286. RY*( 4) O 8 0.27 2.75 0.025 21. BD ( 1)Si 9 - H 49 /283. RY*( 1) O 8 0.91 1.91 0.038 21. BD ( 1)Si 9 - H 49 /284. RY*( 2) O 8 2.11 2.12 0.060 21. BD ( 1)Si 9 - H 49 /286. RY*( 4) O 8 0.91 2.65 0.044 35. BD ( 1) C 15 - H 20 /286. RY*( 4) O 8 0.08 2.78 0.013 98. LP*( 1)Si 9 /283. RY*( 1) O 8 1.29 1.33 0.092 98. LP*( 1)Si 9 /289. RY*( 7) O 8 0.19 2.91 0.052 98. LP*( 1)Si 9 /290. RY*( 8) O 8 0.05 2.83 0.027 98. LP*( 1)Si 9 /292. RY*( 10) O 8 0.06 2.89 0.030 within unit 3 19. BD ( 1)Si 9 - C 13 / 98. LP*( 1)Si 9 1.15 0.69 0.027 19. BD ( 1)Si 9 - C 13 /420. RY*( 1) C 14 2.11 2.09 0.060 19. BD ( 1)Si 9 - C 13 /446. RY*( 1) C 15 2.31 2.12 0.063 19. BD ( 1)Si 9 - C 13 /896. BD*( 1)Si 9 - C 13 0.61 0.85 0.020 19. BD ( 1)Si 9 - C 13 /897. BD*( 1)Si 9 - C 38 1.90 0.85 0.036 19. BD ( 1)Si 9 - C 13 /898. BD*( 1)Si 9 - H 49 1.48 0.88 0.032 19. BD ( 1)Si 9 - C 13 /905. BD*( 1) C 13 - C 14 0.96 1.16 0.030 19. BD ( 1)Si 9 - C 13 /907. BD*( 1) C 13 - C 15 1.23 1.15 0.034 19. BD ( 1)Si 9 - C 13 /908. BD*( 1) C 14 - C 16 6.04 1.16 0.075 19. BD ( 1)Si 9 - C 13 /909. BD*( 1) C 14 - H 19 0.65 1.04 0.023 19. BD ( 1)Si 9 - C 13 /910. BD*( 1) C 15 - C 17 6.31 1.17 0.077 19. BD ( 1)Si 9 - C 13 /912. BD*( 1) C 15 - H 20 0.63 1.04 0.023 19. BD ( 1)Si 9 - C 13 /926. BD*( 1) C 38 - C 40 1.76 1.15 0.040 20. BD ( 1)Si 9 - C 38 / 98. LP*( 1)Si 9 1.03 0.69 0.026 20. BD ( 1)Si 9 - C 38 /713. RY*( 1) C 39 2.08 2.17 0.061 20. BD ( 1)Si 9 - C 38 /739. RY*( 1) C 40 2.18 2.13 0.061 20. BD ( 1)Si 9 - C 38 /896. BD*( 1)Si 9 - C 13 1.94 0.85 0.037 20. BD ( 1)Si 9 - C 38 /897. BD*( 1)Si 9 - C 38 0.64 0.85 0.021 20. BD ( 1)Si 9 - C 38 /898. BD*( 1)Si 9 - H 49 1.21 0.88 0.029 20. BD ( 1)Si 9 - C 38 /905. BD*( 1) C 13 - C 14 1.69 1.16 0.040 20. BD ( 1)Si 9 - C 38 /924. BD*( 1) C 38 - C 39 1.25 1.16 0.034 20. BD ( 1)Si 9 - C 38 /926. BD*( 1) C 38 - C 40 0.71 1.15 0.026 20. BD ( 1)Si 9 - C 38 /927. BD*( 1) C 39 - C 41 5.72 1.16 0.073 20. BD ( 1)Si 9 - C 38 /928. BD*( 1) C 39 - H 42 0.61 1.04 0.023 20. BD ( 1)Si 9 - C 38 /929. BD*( 1) C 40 - C 43 6.27 1.16 0.077 20. BD ( 1)Si 9 - C 38 /931. BD*( 1) C 40 - H 44 0.63 1.03 0.023 21. BD ( 1)Si 9 - H 49 / 98. LP*( 1)Si 9 1.34 0.58 0.027 21. BD ( 1)Si 9 - H 49 /310. RY*( 2)Si 9 0.66 2.05 0.033 21. BD ( 1)Si 9 - H 49 /316. RY*( 8)Si 9 0.83 2.46 0.041 21. BD ( 1)Si 9 - H 49 /320. RY*( 12)Si 9 0.76 1.97 0.035 21. BD ( 1)Si 9 - H 49 /328. RY*( 20)Si 9 1.13 3.72 0.058 21. BD ( 1)Si 9 - H 49 /329. RY*( 21)Si 9 0.59 3.41 0.040 21. BD ( 1)Si 9 - H 49 /330. RY*( 22)Si 9 0.52 2.82 0.034 21. BD ( 1)Si 9 - H 49 /331. RY*( 23)Si 9 0.72 3.34 0.044 21. BD ( 1)Si 9 - H 49 /394. RY*( 1) C 13 0.64 2.15 0.033 21. BD ( 1)Si 9 - H 49 /395. RY*( 2) C 13 2.45 1.79 0.060 21. BD ( 1)Si 9 - H 49 /688. RY*( 2) C 38 2.22 1.96 0.059 21. BD ( 1)Si 9 - H 49 /896. BD*( 1)Si 9 - C 13 3.70 0.75 0.047 21. BD ( 1)Si 9 - H 49 /897. BD*( 1)Si 9 - C 38 2.73 0.74 0.040 21. BD ( 1)Si 9 - H 49 /907. BD*( 1) C 13 - C 15 3.33 1.05 0.053 21. BD ( 1)Si 9 - H 49 /924. BD*( 1) C 38 - C 39 0.82 1.05 0.026 21. BD ( 1)Si 9 - H 49 /925. BD*( 2) C 38 - C 39 1.66 0.51 0.028 28. BD ( 1) C 13 - C 14 /446. RY*( 1) C 15 1.25 2.34 0.048 28. BD ( 1) C 13 - C 14 /448. RY*( 3) C 15 0.68 2.14 0.034 28. BD ( 1) C 13 - C 14 /472. RY*( 1) C 16 0.81 2.38 0.039 28. BD ( 1) C 13 - C 14 /473. RY*( 2) C 16 0.64 2.42 0.035 28. BD ( 1) C 13 - C 14 /896. BD*( 1)Si 9 - C 13 1.11 1.07 0.031 28. BD ( 1) C 13 - C 14 /907. BD*( 1) C 13 - C 15 2.52 1.37 0.053 28. BD ( 1) C 13 - C 14 /908. BD*( 1) C 14 - C 16 1.91 1.38 0.046 28. BD ( 1) C 13 - C 14 /909. BD*( 1) C 14 - H 19 0.79 1.26 0.028 28. BD ( 1) C 13 - C 14 /912. BD*( 1) C 15 - H 20 4.06 1.26 0.064 28. BD ( 1) C 13 - C 14 /915. BD*( 1) C 16 - H 21 2.93 1.26 0.054 29. BD ( 2) C 13 - C 14 / 98. LP*( 1)Si 9 7.51 0.42 0.050 29. BD ( 2) C 13 - C 14 /449. RY*( 4) C 15 1.00 1.51 0.038 29. BD ( 2) C 13 - C 14 /474. RY*( 3) C 16 1.71 0.84 0.037 29. BD ( 2) C 13 - C 14 /897. BD*( 1)Si 9 - C 38 1.40 0.58 0.027 29. BD ( 2) C 13 - C 14 /911. BD*( 2) C 15 - C 17 28.46 0.35 0.090 29. BD ( 2) C 13 - C 14 /914. BD*( 2) C 16 - C 18 27.43 0.35 0.087 30. BD ( 1) C 13 - C 15 /420. RY*( 1) C 14 1.34 2.30 0.050 30. BD ( 1) C 13 - C 15 /423. RY*( 4) C 14 0.63 2.60 0.036 30. BD ( 1) C 13 - C 15 /498. RY*( 1) C 17 1.03 2.31 0.044 30. BD ( 1) C 13 - C 15 /499. RY*( 2) C 17 0.85 2.21 0.039 30. BD ( 1) C 13 - C 15 /896. BD*( 1)Si 9 - C 13 1.39 1.07 0.035 30. BD ( 1) C 13 - C 15 /905. BD*( 1) C 13 - C 14 2.39 1.38 0.051 30. BD ( 1) C 13 - C 15 /909. BD*( 1) C 14 - H 19 3.83 1.26 0.062 30. BD ( 1) C 13 - C 15 /910. BD*( 1) C 15 - C 17 2.01 1.39 0.047 30. BD ( 1) C 13 - C 15 /912. BD*( 1) C 15 - H 20 0.75 1.26 0.028 30. BD ( 1) C 13 - C 15 /917. BD*( 1) C 17 - H 22 3.14 1.25 0.056 31. BD ( 1) C 14 - C 16 /394. RY*( 1) C 13 1.38 2.48 0.052 31. BD ( 1) C 14 - C 16 /397. RY*( 4) C 13 0.55 1.91 0.029 31. BD ( 1) C 14 - C 16 /524. RY*( 1) C 18 0.83 2.37 0.040 31. BD ( 1) C 14 - C 16 /525. RY*( 2) C 18 0.94 2.55 0.044 31. BD ( 1) C 14 - C 16 /896. BD*( 1)Si 9 - C 13 3.61 1.08 0.056 31. BD ( 1) C 14 - C 16 /905. BD*( 1) C 13 - C 14 2.53 1.38 0.053 31. BD ( 1) C 14 - C 16 /909. BD*( 1) C 14 - H 19 0.52 1.26 0.023 31. BD ( 1) C 14 - C 16 /913. BD*( 1) C 16 - C 18 1.81 1.39 0.045 31. BD ( 1) C 14 - C 16 /915. BD*( 1) C 16 - H 21 0.67 1.26 0.026 31. BD ( 1) C 14 - C 16 /918. BD*( 1) C 18 - H 23 2.98 1.26 0.055 32. BD ( 1) C 14 - H 19 /394. RY*( 1) C 13 1.93 2.27 0.059 32. BD ( 1) C 14 - H 19 /472. RY*( 1) C 16 1.83 2.19 0.057 32. BD ( 1) C 14 - H 19 /550. RY*( 1) H 19 0.52 1.69 0.027 32. BD ( 1) C 14 - H 19 /560. RY*( 1) H 21 0.52 1.72 0.027 32. BD ( 1) C 14 - H 19 /905. BD*( 1) C 13 - C 14 0.60 1.18 0.024 32. BD ( 1) C 14 - H 19 /907. BD*( 1) C 13 - C 15 5.76 1.18 0.073 32. BD ( 1) C 14 - H 19 /913. BD*( 1) C 16 - C 18 4.62 1.18 0.066 32. BD ( 1) C 14 - H 19 /915. BD*( 1) C 16 - H 21 0.56 1.06 0.022 33. BD ( 1) C 15 - C 17 /394. RY*( 1) C 13 1.28 2.48 0.050 33. BD ( 1) C 15 - C 17 /524. RY*( 1) C 18 0.87 2.38 0.041 33. BD ( 1) C 15 - C 17 /525. RY*( 2) C 18 0.74 2.55 0.039 33. BD ( 1) C 15 - C 17 /896. BD*( 1)Si 9 - C 13 3.70 1.08 0.057 33. BD ( 1) C 15 - C 17 /907. BD*( 1) C 13 - C 15 2.50 1.38 0.053 33. BD ( 1) C 15 - C 17 /912. BD*( 1) C 15 - H 20 0.61 1.27 0.025 33. BD ( 1) C 15 - C 17 /916. BD*( 1) C 17 - C 18 1.84 1.39 0.045 33. BD ( 1) C 15 - C 17 /917. BD*( 1) C 17 - H 22 0.75 1.26 0.027 33. BD ( 1) C 15 - C 17 /918. BD*( 1) C 18 - H 23 2.96 1.26 0.055 34. BD ( 2) C 15 - C 17 /526. RY*( 3) C 18 1.52 0.86 0.035 34. BD ( 2) C 15 - C 17 /906. BD*( 2) C 13 - C 14 27.85 0.35 0.088 34. BD ( 2) C 15 - C 17 /914. BD*( 2) C 16 - C 18 29.50 0.35 0.091 35. BD ( 1) C 15 - H 20 /394. RY*( 1) C 13 1.70 2.27 0.056 35. BD ( 1) C 15 - H 20 /498. RY*( 1) C 17 1.39 2.11 0.048 35. BD ( 1) C 15 - H 20 /905. BD*( 1) C 13 - C 14 5.57 1.18 0.072 35. BD ( 1) C 15 - H 20 /907. BD*( 1) C 13 - C 15 0.51 1.18 0.022 35. BD ( 1) C 15 - H 20 /916. BD*( 1) C 17 - C 18 4.75 1.18 0.067 35. BD ( 1) C 15 - H 20 /917. BD*( 1) C 17 - H 22 0.56 1.06 0.022 36. BD ( 1) C 16 - C 18 /420. RY*( 1) C 14 0.84 2.31 0.039 36. BD ( 1) C 16 - C 18 /421. RY*( 2) C 14 1.09 2.21 0.044 36. BD ( 1) C 16 - C 18 /498. RY*( 1) C 17 0.90 2.31 0.041 36. BD ( 1) C 16 - C 18 /499. RY*( 2) C 17 1.04 2.22 0.043 36. BD ( 1) C 16 - C 18 /908. BD*( 1) C 14 - C 16 1.94 1.39 0.046 36. BD ( 1) C 16 - C 18 /909. BD*( 1) C 14 - H 19 2.93 1.27 0.054 36. BD ( 1) C 16 - C 18 /915. BD*( 1) C 16 - H 21 0.60 1.26 0.025 36. BD ( 1) C 16 - C 18 /916. BD*( 1) C 17 - C 18 1.83 1.39 0.045 36. BD ( 1) C 16 - C 18 /917. BD*( 1) C 17 - H 22 2.94 1.26 0.054 36. BD ( 1) C 16 - C 18 /918. BD*( 1) C 18 - H 23 0.59 1.26 0.024 37. BD ( 2) C 16 - C 18 /422. RY*( 3) C 14 0.61 1.06 0.025 37. BD ( 2) C 16 - C 18 /500. RY*( 3) C 17 1.02 0.98 0.031 37. BD ( 2) C 16 - C 18 /906. BD*( 2) C 13 - C 14 29.46 0.35 0.091 37. BD ( 2) C 16 - C 18 /911. BD*( 2) C 15 - C 17 26.87 0.36 0.088 38. BD ( 1) C 16 - H 21 /420. RY*( 1) C 14 1.91 2.12 0.057 38. BD ( 1) C 16 - H 21 /524. RY*( 1) C 18 1.86 2.18 0.057 38. BD ( 1) C 16 - H 21 /905. BD*( 1) C 13 - C 14 5.29 1.19 0.071 38. BD ( 1) C 16 - H 21 /909. BD*( 1) C 14 - H 19 0.52 1.07 0.021 38. BD ( 1) C 16 - H 21 /916. BD*( 1) C 17 - C 18 4.62 1.19 0.066 38. BD ( 1) C 16 - H 21 /918. BD*( 1) C 18 - H 23 0.50 1.06 0.021 39. BD ( 1) C 17 - C 18 /446. RY*( 1) C 15 1.07 2.35 0.045 39. BD ( 1) C 17 - C 18 /447. RY*( 2) C 15 1.30 2.16 0.048 39. BD ( 1) C 17 - C 18 /472. RY*( 1) C 16 0.95 2.39 0.043 39. BD ( 1) C 17 - C 18 /473. RY*( 2) C 16 0.91 2.43 0.042 39. BD ( 1) C 17 - C 18 /910. BD*( 1) C 15 - C 17 2.08 1.39 0.048 39. BD ( 1) C 17 - C 18 /912. BD*( 1) C 15 - H 20 3.20 1.27 0.057 39. BD ( 1) C 17 - C 18 /913. BD*( 1) C 16 - C 18 1.77 1.39 0.044 39. BD ( 1) C 17 - C 18 /915. BD*( 1) C 16 - H 21 2.96 1.26 0.055 39. BD ( 1) C 17 - C 18 /917. BD*( 1) C 17 - H 22 0.57 1.26 0.024 39. BD ( 1) C 17 - C 18 /918. BD*( 1) C 18 - H 23 0.59 1.26 0.024 40. BD ( 1) C 17 - H 22 /446. RY*( 1) C 15 2.21 2.15 0.062 40. BD ( 1) C 17 - H 22 /450. RY*( 5) C 15 0.57 2.15 0.032 40. BD ( 1) C 17 - H 22 /524. RY*( 1) C 18 1.70 2.17 0.054 40. BD ( 1) C 17 - H 22 /525. RY*( 2) C 18 0.53 2.35 0.032 40. BD ( 1) C 17 - H 22 /565. RY*( 1) H 22 0.57 1.74 0.028 40. BD ( 1) C 17 - H 22 /570. RY*( 1) H 23 0.51 1.60 0.026 40. BD ( 1) C 17 - H 22 /907. BD*( 1) C 13 - C 15 5.75 1.18 0.074 40. BD ( 1) C 17 - H 22 /912. BD*( 1) C 15 - H 20 0.52 1.07 0.021 40. BD ( 1) C 17 - H 22 /913. BD*( 1) C 16 - C 18 4.53 1.19 0.066 40. BD ( 1) C 17 - H 22 /918. BD*( 1) C 18 - H 23 0.50 1.06 0.021 41. BD ( 1) C 18 - H 23 /472. RY*( 1) C 16 1.90 2.19 0.058 41. BD ( 1) C 18 - H 23 /498. RY*( 1) C 17 2.16 2.12 0.061 41. BD ( 1) C 18 - H 23 /908. BD*( 1) C 14 - C 16 4.70 1.19 0.067 41. BD ( 1) C 18 - H 23 /910. BD*( 1) C 15 - C 17 4.82 1.20 0.068 41. BD ( 1) C 18 - H 23 /915. BD*( 1) C 16 - H 21 0.51 1.07 0.021 41. BD ( 1) C 18 - H 23 /917. BD*( 1) C 17 - H 22 0.50 1.07 0.021 47. BD ( 1) C 38 - C 39 /739. RY*( 1) C 40 1.28 2.35 0.049 47. BD ( 1) C 38 - C 39 /741. RY*( 3) C 40 0.66 2.24 0.035 47. BD ( 1) C 38 - C 39 /765. RY*( 1) C 41 0.94 2.33 0.042 47. BD ( 1) C 38 - C 39 /766. RY*( 2) C 41 0.87 2.28 0.040 47. BD ( 1) C 38 - C 39 /897. BD*( 1)Si 9 - C 38 1.09 1.07 0.031 47. BD ( 1) C 38 - C 39 /926. BD*( 1) C 38 - C 40 2.42 1.37 0.051 47. BD ( 1) C 38 - C 39 /927. BD*( 1) C 39 - C 41 1.88 1.38 0.046 47. BD ( 1) C 38 - C 39 /928. BD*( 1) C 39 - H 42 0.82 1.26 0.029 47. BD ( 1) C 38 - C 39 /931. BD*( 1) C 40 - H 44 3.86 1.25 0.062 47. BD ( 1) C 38 - C 39 /934. BD*( 1) C 41 - H 46 2.91 1.25 0.054 48. BD ( 2) C 38 - C 39 / 98. LP*( 1)Si 9 2.93 0.42 0.031 48. BD ( 2) C 38 - C 39 /742. RY*( 4) C 40 1.78 1.12 0.044 48. BD ( 2) C 38 - C 39 /767. RY*( 3) C 41 1.62 0.87 0.037 48. BD ( 2) C 38 - C 39 /896. BD*( 1)Si 9 - C 13 0.51 0.59 0.017 48. BD ( 2) C 38 - C 39 /898. BD*( 1)Si 9 - H 49 2.38 0.61 0.037 48. BD ( 2) C 38 - C 39 /930. BD*( 2) C 40 - C 43 29.17 0.35 0.090 48. BD ( 2) C 38 - C 39 /933. BD*( 2) C 41 - C 45 27.54 0.35 0.087 49. BD ( 1) C 38 - C 40 /713. RY*( 1) C 39 1.25 2.39 0.049 49. BD ( 1) C 38 - C 40 /796. RY*( 1) C 43 0.91 2.33 0.041 49. BD ( 1) C 38 - C 40 /797. RY*( 2) C 43 0.90 2.27 0.041 49. BD ( 1) C 38 - C 40 /897. BD*( 1)Si 9 - C 38 1.13 1.07 0.031 49. BD ( 1) C 38 - C 40 /924. BD*( 1) C 38 - C 39 2.35 1.38 0.051 49. BD ( 1) C 38 - C 40 /928. BD*( 1) C 39 - H 42 3.87 1.26 0.062 49. BD ( 1) C 38 - C 40 /929. BD*( 1) C 40 - C 43 1.90 1.38 0.046 49. BD ( 1) C 38 - C 40 /931. BD*( 1) C 40 - H 44 0.74 1.25 0.027 49. BD ( 1) C 38 - C 40 /936. BD*( 1) C 43 - H 47 2.98 1.25 0.055 50. BD ( 1) C 39 - C 41 /687. RY*( 1) C 38 1.29 2.40 0.050 50. BD ( 1) C 39 - C 41 /690. RY*( 4) C 38 0.54 1.92 0.029 50. BD ( 1) C 39 - C 41 /827. RY*( 1) C 45 0.88 2.37 0.041 50. BD ( 1) C 39 - C 41 /828. RY*( 2) C 45 0.81 2.51 0.040 50. BD ( 1) C 39 - C 41 /897. BD*( 1)Si 9 - C 38 3.54 1.07 0.056 50. BD ( 1) C 39 - C 41 /924. BD*( 1) C 38 - C 39 2.42 1.38 0.052 50. BD ( 1) C 39 - C 41 /928. BD*( 1) C 39 - H 42 0.54 1.27 0.023 50. BD ( 1) C 39 - C 41 /932. BD*( 1) C 41 - C 45 1.80 1.39 0.045 50. BD ( 1) C 39 - C 41 /934. BD*( 1) C 41 - H 46 0.66 1.26 0.026 50. BD ( 1) C 39 - C 41 /937. BD*( 1) C 45 - H 48 2.95 1.26 0.055 51. BD ( 1) C 39 - H 42 /687. RY*( 1) C 38 1.69 2.19 0.055 51. BD ( 1) C 39 - H 42 /765. RY*( 1) C 41 1.26 2.14 0.046 51. BD ( 1) C 39 - H 42 /924. BD*( 1) C 38 - C 39 0.57 1.18 0.023 51. BD ( 1) C 39 - H 42 /926. BD*( 1) C 38 - C 40 5.33 1.18 0.071 51. BD ( 1) C 39 - H 42 /932. BD*( 1) C 41 - C 45 4.56 1.19 0.066 51. BD ( 1) C 39 - H 42 /934. BD*( 1) C 41 - H 46 0.54 1.06 0.021 52. BD ( 1) C 40 - C 43 /687. RY*( 1) C 38 1.16 2.40 0.047 52. BD ( 1) C 40 - C 43 /690. RY*( 4) C 38 0.61 1.92 0.031 52. BD ( 1) C 40 - C 43 /827. RY*( 1) C 45 0.90 2.38 0.041 52. BD ( 1) C 40 - C 43 /828. RY*( 2) C 45 0.81 2.52 0.040 52. BD ( 1) C 40 - C 43 /897. BD*( 1)Si 9 - C 38 3.47 1.08 0.055 52. BD ( 1) C 40 - C 43 /926. BD*( 1) C 38 - C 40 2.50 1.38 0.053 52. BD ( 1) C 40 - C 43 /931. BD*( 1) C 40 - H 44 0.56 1.26 0.024 52. BD ( 1) C 40 - C 43 /935. BD*( 1) C 43 - C 45 1.82 1.39 0.045 52. BD ( 1) C 40 - C 43 /936. BD*( 1) C 43 - H 47 0.70 1.26 0.027 52. BD ( 1) C 40 - C 43 /937. BD*( 1) C 45 - H 48 2.93 1.26 0.054 53. BD ( 2) C 40 - C 43 /829. RY*( 3) C 45 1.38 0.88 0.034 53. BD ( 2) C 40 - C 43 /925. BD*( 2) C 38 - C 39 27.31 0.35 0.088 53. BD ( 2) C 40 - C 43 /933. BD*( 2) C 41 - C 45 29.27 0.35 0.091 54. BD ( 1) C 40 - H 44 /687. RY*( 1) C 38 1.62 2.20 0.053 54. BD ( 1) C 40 - H 44 /796. RY*( 1) C 43 1.29 2.14 0.047 54. BD ( 1) C 40 - H 44 /924. BD*( 1) C 38 - C 39 5.25 1.18 0.070 54. BD ( 1) C 40 - H 44 /926. BD*( 1) C 38 - C 40 0.51 1.18 0.022 54. BD ( 1) C 40 - H 44 /935. BD*( 1) C 43 - C 45 4.58 1.19 0.066 54. BD ( 1) C 40 - H 44 /936. BD*( 1) C 43 - H 47 0.54 1.06 0.021 55. BD ( 1) C 41 - C 45 /713. RY*( 1) C 39 1.00 2.40 0.044 55. BD ( 1) C 41 - C 45 /714. RY*( 2) C 39 0.97 2.25 0.042 55. BD ( 1) C 41 - C 45 /796. RY*( 1) C 43 0.82 2.34 0.039 55. BD ( 1) C 41 - C 45 /797. RY*( 2) C 43 1.07 2.28 0.044 55. BD ( 1) C 41 - C 45 /927. BD*( 1) C 39 - C 41 1.96 1.39 0.047 55. BD ( 1) C 41 - C 45 /928. BD*( 1) C 39 - H 42 2.93 1.27 0.054 55. BD ( 1) C 41 - C 45 /934. BD*( 1) C 41 - H 46 0.58 1.26 0.024 55. BD ( 1) C 41 - C 45 /935. BD*( 1) C 43 - C 45 1.76 1.39 0.044 55. BD ( 1) C 41 - C 45 /936. BD*( 1) C 43 - H 47 2.92 1.26 0.054 55. BD ( 1) C 41 - C 45 /937. BD*( 1) C 45 - H 48 0.58 1.26 0.024 56. BD ( 2) C 41 - C 45 /718. RY*( 6) C 39 0.52 3.35 0.041 56. BD ( 2) C 41 - C 45 /798. RY*( 3) C 43 1.11 0.89 0.031 56. BD ( 2) C 41 - C 45 /925. BD*( 2) C 38 - C 39 29.87 0.35 0.092 56. BD ( 2) C 41 - C 45 /930. BD*( 2) C 40 - C 43 27.53 0.35 0.088 57. BD ( 1) C 41 - H 46 /713. RY*( 1) C 39 2.08 2.20 0.061 57. BD ( 1) C 41 - H 46 /827. RY*( 1) C 45 1.80 2.18 0.056 57. BD ( 1) C 41 - H 46 /853. RY*( 1) H 46 0.52 1.66 0.026 57. BD ( 1) C 41 - H 46 /863. RY*( 1) H 48 0.52 1.55 0.025 57. BD ( 1) C 41 - H 46 /924. BD*( 1) C 38 - C 39 5.42 1.19 0.072 57. BD ( 1) C 41 - H 46 /928. BD*( 1) C 39 - H 42 0.50 1.07 0.021 57. BD ( 1) C 41 - H 46 /935. BD*( 1) C 43 - C 45 4.56 1.19 0.066 58. BD ( 1) C 43 - C 45 /739. RY*( 1) C 40 0.95 2.36 0.042 58. BD ( 1) C 43 - C 45 /740. RY*( 2) C 40 1.01 2.25 0.043 58. BD ( 1) C 43 - C 45 /765. RY*( 1) C 41 0.81 2.34 0.039 58. BD ( 1) C 43 - C 45 /766. RY*( 2) C 41 1.12 2.29 0.045 58. BD ( 1) C 43 - C 45 /929. BD*( 1) C 40 - C 43 2.02 1.39 0.047 58. BD ( 1) C 43 - C 45 /931. BD*( 1) C 40 - H 44 3.03 1.26 0.055 58. BD ( 1) C 43 - C 45 /932. BD*( 1) C 41 - C 45 1.75 1.39 0.044 58. BD ( 1) C 43 - C 45 /934. BD*( 1) C 41 - H 46 2.91 1.26 0.054 58. BD ( 1) C 43 - C 45 /936. BD*( 1) C 43 - H 47 0.57 1.26 0.024 58. BD ( 1) C 43 - C 45 /937. BD*( 1) C 45 - H 48 0.57 1.26 0.024 59. BD ( 1) C 43 - H 47 /739. RY*( 1) C 40 2.11 2.16 0.060 59. BD ( 1) C 43 - H 47 /827. RY*( 1) C 45 1.80 2.18 0.056 59. BD ( 1) C 43 - H 47 /858. RY*( 1) H 47 0.53 1.66 0.027 59. BD ( 1) C 43 - H 47 /863. RY*( 1) H 48 0.51 1.56 0.025 59. BD ( 1) C 43 - H 47 /926. BD*( 1) C 38 - C 40 5.48 1.18 0.072 59. BD ( 1) C 43 - H 47 /931. BD*( 1) C 40 - H 44 0.51 1.06 0.021 59. BD ( 1) C 43 - H 47 /932. BD*( 1) C 41 - C 45 4.48 1.19 0.065 60. BD ( 1) C 45 - H 48 /765. RY*( 1) C 41 2.17 2.14 0.061 60. BD ( 1) C 45 - H 48 /796. RY*( 1) C 43 2.14 2.15 0.061 60. BD ( 1) C 45 - H 48 /927. BD*( 1) C 39 - C 41 4.69 1.20 0.067 60. BD ( 1) C 45 - H 48 /929. BD*( 1) C 40 - C 43 4.68 1.20 0.067 60. BD ( 1) C 45 - H 48 /934. BD*( 1) C 41 - H 46 0.50 1.07 0.021 73. CR ( 1)Si 9 / 98. LP*( 1)Si 9 0.80 66.23 0.224 74. CR ( 2)Si 9 / 98. LP*( 1)Si 9 5.98 6.44 0.191 74. CR ( 2)Si 9 /394. RY*( 1) C 13 0.54 8.00 0.059 74. CR ( 2)Si 9 /905. BD*( 1) C 13 - C 14 1.35 6.91 0.087 74. CR ( 2)Si 9 /907. BD*( 1) C 13 - C 15 1.61 6.91 0.095 74. CR ( 2)Si 9 /924. BD*( 1) C 38 - C 39 1.53 6.91 0.092 74. CR ( 2)Si 9 /926. BD*( 1) C 38 - C 40 1.22 6.90 0.082 76. CR ( 4)Si 9 / 98. LP*( 1)Si 9 1.01 3.97 0.061 80. CR ( 1) C 13 /421. RY*( 2) C 14 1.12 11.78 0.103 80. CR ( 1) C 13 /447. RY*( 2) C 15 0.62 11.74 0.076 80. CR ( 1) C 13 /908. BD*( 1) C 14 - C 16 0.60 10.97 0.073 80. CR ( 1) C 13 /910. BD*( 1) C 15 - C 17 0.62 10.97 0.074 81. CR ( 1) C 14 /395. RY*( 2) C 13 0.58 11.72 0.074 81. CR ( 1) C 14 /396. RY*( 3) C 13 0.59 11.58 0.074 81. CR ( 1) C 14 /473. RY*( 2) C 16 0.98 12.02 0.097 81. CR ( 1) C 14 /475. RY*( 4) C 16 0.70 11.88 0.081 81. CR ( 1) C 14 /896. BD*( 1)Si 9 - C 13 0.79 10.68 0.083 81. CR ( 1) C 14 /907. BD*( 1) C 13 - C 15 0.59 10.97 0.072 81. CR ( 1) C 14 /913. BD*( 1) C 16 - C 18 0.55 10.98 0.070 82. CR ( 1) C 15 /396. RY*( 3) C 13 1.42 11.58 0.115 82. CR ( 1) C 15 /499. RY*( 2) C 17 1.48 11.82 0.118 82. CR ( 1) C 15 /896. BD*( 1)Si 9 - C 13 0.81 10.68 0.084 82. CR ( 1) C 15 /905. BD*( 1) C 13 - C 14 0.55 10.98 0.070 82. CR ( 1) C 15 /916. BD*( 1) C 17 - C 18 0.57 10.98 0.071 83. CR ( 1) C 16 /421. RY*( 2) C 14 0.93 11.80 0.094 83. CR ( 1) C 16 /424. RY*( 5) C 14 0.55 11.96 0.072 83. CR ( 1) C 16 /525. RY*( 2) C 18 0.86 12.14 0.091 83. CR ( 1) C 16 /528. RY*( 5) C 18 0.68 11.74 0.080 83. CR ( 1) C 16 /905. BD*( 1) C 13 - C 14 0.82 10.98 0.085 83. CR ( 1) C 16 /916. BD*( 1) C 17 - C 18 0.56 10.98 0.070 84. CR ( 1) C 17 /447. RY*( 2) C 15 0.80 11.76 0.086 84. CR ( 1) C 17 /450. RY*( 5) C 15 0.58 11.95 0.075 84. CR ( 1) C 17 /525. RY*( 2) C 18 0.91 12.14 0.094 84. CR ( 1) C 17 /527. RY*( 4) C 18 0.79 11.82 0.086 84. CR ( 1) C 17 /907. BD*( 1) C 13 - C 15 0.84 10.97 0.086 84. CR ( 1) C 17 /913. BD*( 1) C 16 - C 18 0.54 10.98 0.069 85. CR ( 1) C 18 /473. RY*( 2) C 16 1.06 12.03 0.101 85. CR ( 1) C 18 /476. RY*( 5) C 16 0.51 11.81 0.069 85. CR ( 1) C 18 /499. RY*( 2) C 17 1.13 11.82 0.103 85. CR ( 1) C 18 /571. RY*( 2) H 23 0.51 12.08 0.070 85. CR ( 1) C 18 /908. BD*( 1) C 14 - C 16 0.59 10.99 0.072 85. CR ( 1) C 18 /910. BD*( 1) C 15 - C 17 0.63 10.99 0.075 88. CR ( 1) C 38 /714. RY*( 2) C 39 1.18 11.83 0.106 88. CR ( 1) C 38 /740. RY*( 2) C 40 1.09 11.83 0.101 88. CR ( 1) C 38 /927. BD*( 1) C 39 - C 41 0.60 10.97 0.072 88. CR ( 1) C 38 /929. BD*( 1) C 40 - C 43 0.59 10.97 0.072 89. CR ( 1) C 39 /688. RY*( 2) C 38 0.70 11.88 0.081 89. CR ( 1) C 39 /690. RY*( 4) C 38 0.88 11.51 0.090 89. CR ( 1) C 39 /766. RY*( 2) C 41 1.34 11.88 0.113 89. CR ( 1) C 39 /792. RY*( 2) H 42 0.56 12.66 0.075 89. CR ( 1) C 39 /897. BD*( 1)Si 9 - C 38 0.83 10.67 0.085 89. CR ( 1) C 39 /926. BD*( 1) C 38 - C 40 0.55 10.97 0.070 89. CR ( 1) C 39 /932. BD*( 1) C 41 - C 45 0.55 10.98 0.070 90. CR ( 1) C 40 /690. RY*( 4) C 38 0.98 11.52 0.095 90. CR ( 1) C 40 /797. RY*( 2) C 43 1.43 11.87 0.116 90. CR ( 1) C 40 /823. RY*( 2) H 44 0.54 12.62 0.074 90. CR ( 1) C 40 /897. BD*( 1)Si 9 - C 38 0.77 10.67 0.082 90. CR ( 1) C 40 /924. BD*( 1) C 38 - C 39 0.53 10.98 0.068 90. CR ( 1) C 40 /935. BD*( 1) C 43 - C 45 0.55 10.98 0.070 91. CR ( 1) C 41 /714. RY*( 2) C 39 0.91 11.84 0.093 91. CR ( 1) C 41 /717. RY*( 5) C 39 0.50 11.98 0.069 91. CR ( 1) C 41 /828. RY*( 2) C 45 0.90 12.11 0.093 91. CR ( 1) C 41 /831. RY*( 5) C 45 0.52 11.82 0.070 91. CR ( 1) C 41 /854. RY*( 2) H 46 0.51 12.10 0.070 91. CR ( 1) C 41 /924. BD*( 1) C 38 - C 39 0.79 10.98 0.084 91. CR ( 1) C 41 /935. BD*( 1) C 43 - C 45 0.54 10.98 0.069 92. CR ( 1) C 43 /740. RY*( 2) C 40 0.88 11.84 0.091 92. CR ( 1) C 43 /743. RY*( 5) C 40 0.52 11.97 0.070 92. CR ( 1) C 43 /828. RY*( 2) C 45 0.88 12.11 0.092 92. CR ( 1) C 43 /831. RY*( 5) C 45 0.60 11.82 0.075 92. CR ( 1) C 43 /859. RY*( 2) H 47 0.50 12.10 0.069 92. CR ( 1) C 43 /926. BD*( 1) C 38 - C 40 0.82 10.97 0.085 92. CR ( 1) C 43 /932. BD*( 1) C 41 - C 45 0.53 10.98 0.068 93. CR ( 1) C 45 /766. RY*( 2) C 41 1.08 11.88 0.101 93. CR ( 1) C 45 /797. RY*( 2) C 43 1.02 11.87 0.098 93. CR ( 1) C 45 /864. RY*( 2) H 48 0.52 12.13 0.071 93. CR ( 1) C 45 /927. BD*( 1) C 39 - C 41 0.59 10.99 0.072 93. CR ( 1) C 45 /929. BD*( 1) C 40 - C 43 0.58 10.99 0.072 98. LP*( 1)Si 9 /310. RY*( 2)Si 9 0.61 1.46 0.066 98. LP*( 1)Si 9 /311. RY*( 3)Si 9 8.13 1.19 0.219 98. LP*( 1)Si 9 /313. RY*( 5)Si 9 2.08 1.67 0.132 98. LP*( 1)Si 9 /332. RY*( 24)Si 9 0.52 2.06 0.074 98. LP*( 1)Si 9 /896. BD*( 1)Si 9 - C 13 0.81 0.17 0.024 98. LP*( 1)Si 9 /924. BD*( 1) C 38 - C 39 1.33 0.47 0.054 98. LP*( 1)Si 9 /926. BD*( 1) C 38 - C 40 0.61 0.46 0.037 906. BD*( 2) C 13 - C 14 / 98. LP*( 1)Si 9 17.15 0.07 0.053 906. BD*( 2) C 13 - C 14 /397. RY*( 4) C 13 0.52 1.07 0.051 906. BD*( 2) C 13 - C 14 /422. RY*( 3) C 14 2.53 0.71 0.091 906. BD*( 2) C 13 - C 14 /897. BD*( 1)Si 9 - C 38 0.68 0.23 0.025 911. BD*( 2) C 15 - C 17 /449. RY*( 4) C 15 0.51 1.16 0.055 911. BD*( 2) C 15 - C 17 /500. RY*( 3) C 17 2.13 0.62 0.082 914. BD*( 2) C 16 - C 18 /474. RY*( 3) C 16 2.24 0.50 0.073 914. BD*( 2) C 16 - C 18 /526. RY*( 3) C 18 2.32 0.51 0.076 925. BD*( 2) C 38 - C 39 / 98. LP*( 1)Si 9 6.25 0.07 0.033 925. BD*( 2) C 38 - C 39 /716. RY*( 4) C 39 1.26 0.99 0.076 925. BD*( 2) C 38 - C 39 /896. BD*( 1)Si 9 - C 13 0.58 0.24 0.023 925. BD*( 2) C 38 - C 39 /898. BD*( 1)Si 9 - H 49 1.84 0.26 0.045 930. BD*( 2) C 40 - C 43 /742. RY*( 4) C 40 0.89 0.78 0.059 930. BD*( 2) C 40 - C 43 /798. RY*( 3) C 43 2.59 0.54 0.084 933. BD*( 2) C 41 - C 45 /767. RY*( 3) C 41 2.19 0.52 0.075 933. BD*( 2) C 41 - C 45 /829. RY*( 3) C 45 2.31 0.53 0.077 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C10H14P) 1. BD ( 1) P 1 - C 2 1.96413 -0.65673 887(v),885(v),881(g),179(v) 153(v),98(r),880(g),902(v) 879(g),878(g),882(g),368(v) 99(g),884(g),283(r),898(r) 822(r) 2. BD ( 1) P 1 - H 10 1.96242 -0.55824 881(g),98(r),904(v),99(g) 884(v),368(v),878(g),879(g) 883(v),880(g),129(v),283(r) 930(r),745(r),925(r),285(r) 316(r),313(r) 3. BD ( 1) P 1 - C 11 1.96642 -0.62497 98(r),881(g),882(v),903(v) 920(v),880(g),99(g),878(g) 283(r),368(v),286(r),898(r) 4. BD ( 1) P 1 - C 12 1.94441 -0.54120 923(v),880(g),884(v),879(g) 878(g),883(v),881(g),99(g) 128(v),900(v),611(v),98(r) 283(r),288(r) 5. BD ( 1) C 2 - C 3 1.97864 -0.79342 889(v),892(v),884(g),885(g) 179(v),205(v),206(v),886(g) 880(v),180(v),878(g) 6. BD ( 2) C 2 - C 3 1.67911 -0.30188 888(v),891(v),879(v),181(v) 207(v),881(v),880(v),100(v) 911(r),451(r),452(r) 7. BD ( 1) C 2 - C 4 1.97816 -0.79011 886(v),894(v),882(g),887(g) 153(v),231(v),232(v),889(g) 878(g),154(v) 8. BD ( 1) C 3 - C 5 1.97998 -0.78603 878(v),895(v),882(g),890(g) 127(v),258(v),257(v),892(g) 886(g),129(v) 9. BD ( 1) C 3 - H 29 1.97797 -0.59149 884(v),890(v),127(v),205(v) 882(g),892(v) 10. BD ( 1) C 4 - C 6 1.98002 -0.78543 878(v),895(v),884(g),893(g) 127(v),258(v),257(v),894(g) 889(g),130(v) 11. BD ( 2) C 4 - C 6 1.64759 -0.29014 891(v),883(v),259(v),130(v) 906(r),400(r) 12. BD ( 1) C 4 - H 30 1.97749 -0.58490 882(v),893(v),127(v),231(v) 884(g),894(v),98(r) 13. BD ( 1) C 5 - C 7 1.98304 -0.78706 886(v),894(v),885(g),893(g) 232(v),154(v),153(v),231(v) 892(g),895(g) 14. BD ( 2) C 5 - C 7 1.65690 -0.29327 883(v),888(v),233(v),911(r) 15. BD ( 1) C 5 - H 36 1.97696 -0.58790 882(v),893(v),153(v),257(v) 677(g),886(v),258(v),642(r) 16. BD ( 1) C 6 - C 7 1.98292 -0.78488 889(v),892(v),887(g),890(g) 206(v),180(v),179(v),205(v) 894(g),895(g) 17. BD ( 1) C 6 - H 37 1.97659 -0.58499 884(v),890(v),179(v),257(v) 682(g),258(v),889(v),637(r) 895(v) 18. BD ( 1) C 7 - H 28 1.97765 -0.58924 885(v),887(v),231(v),205(v) 892(v),894(v) 22. BD ( 1) C 11 - C 26 1.99007 -0.68154 923(v),881(v),879(v) 23. BD ( 1) C 11 - H 34 1.97656 -0.56885 879(v),921(v),585(v),920(v) 878(v),98(r) 24. BD ( 1) C 11 - H 35 1.97949 -0.57085 878(v),919(v),586(v),921(v) 102(v),822(r),98(r) 25. BD ( 1) C 12 - H 24 1.97840 -0.55016 922(v),878(v),612(v) 26. BD ( 1) C 12 - H 25 1.98188 -0.56426 919(v),880(v),613(v) 27. BD ( 1) C 12 - C 27 1.98870 -0.66738 920(v),585(v),880(v) 42. BD ( 1) C 26 - C 27 1.98473 -0.65370 903(v),901(v) 43. BD ( 1) C 26 - H 31 1.98029 -0.55889 880(v),904(v),612(v),900(v) 344(v) 44. BD ( 1) C 26 - H 32 1.98155 -0.55459 922(v),900(v),901(v),343(v) 880(v) 45. BD ( 1) C 27 - H 33 1.97940 -0.55097 902(v),921(v),369(v) 46. BD ( 1) C 27 - H 50 1.98140 -0.55602 881(v),899(v),370(v),586(v) 921(v) 61. CR ( 1) P 1 2.00000 -76.98730 98(r) 62. CR ( 2) P 1 1.99844 -7.82860 880(g),882(v),884(v),879(g) 127(v),98(r),878(g),99(g) 63. CR ( 3) P 1 1.99981 -5.00282 64. CR ( 4) P 1 1.99983 -5.00182 98(r) 65. CR ( 5) P 1 1.99978 -5.00190 66. CR ( 1) C 2 1.99903 -10.39193 180(v),154(v),106(v),887(v) 885(v) 67. CR ( 1) C 3 1.99913 -10.38354 129(v),206(v),878(v),884(v) 890(v),643(v) 68. CR ( 1) C 4 1.99913 -10.38067 232(v),129(v),878(v),882(v) 893(v),130(v),648(v) 69. CR ( 1) C 5 1.99922 -10.38125 258(v),882(v),261(v),154(v) 893(v),678(v) 70. CR ( 1) C 6 1.99922 -10.38021 884(v),258(v),260(v),180(v) 183(v),890(v),683(v) 71. CR ( 1) C 7 1.99922 -10.38206 206(v),232(v),887(v),885(v) 78. CR ( 1) C 11 1.99942 -10.39175 587(v),104(v) 79. CR ( 1) C 12 1.99949 -10.36441 86. CR ( 1) C 26 1.99948 -10.38028 87. CR ( 1) C 27 1.99947 -10.37554 99. RY*( 1) P 1 0.03957 1.23205 100. RY*( 2) P 1 0.00688 0.98168 101. RY*( 3) P 1 0.00583 0.92574 102. RY*( 4) P 1 0.00414 1.29335 103. RY*( 5) P 1 0.00308 1.53265 104. RY*( 6) P 1 0.00197 1.13450 105. RY*( 7) P 1 0.00163 1.54748 106. RY*( 8) P 1 0.00091 1.31340 107. RY*( 9) P 1 0.00054 1.39518 108. RY*( 10) P 1 0.00028 2.49030 109. RY*( 11) P 1 0.00019 2.32387 110. RY*( 12) P 1 0.00017 2.32920 111. RY*( 13) P 1 0.00009 2.67752 112. RY*( 14) P 1 0.00009 2.09652 113. RY*( 15) P 1 0.00007 2.22435 114. RY*( 16) P 1 0.00006 2.50121 115. RY*( 17) P 1 0.00004 2.30495 116. RY*( 18) P 1 0.00003 2.40867 117. RY*( 19) P 1 0.00002 2.25841 118. RY*( 20) P 1 0.00002 2.64590 119. RY*( 21) P 1 0.00003 2.49732 120. RY*( 22) P 1 0.00000 6.30091 121. RY*( 23) P 1 0.00001 2.44955 122. RY*( 24) P 1 0.00001 13.24057 123. RY*( 25) P 1 0.00000 6.37504 124. RY*( 26) P 1 0.00000 6.34042 125. RY*( 27) P 1 0.00001 2.57386 126. RY*( 28) P 1 0.00000 2.23519 127. RY*( 1) C 2 0.00741 1.46611 128. RY*( 2) C 2 0.00483 1.05435 129. RY*( 3) C 2 0.00267 1.14053 130. RY*( 4) C 2 0.00167 1.08799 131. RY*( 5) C 2 0.00103 1.86343 132. RY*( 6) C 2 0.00093 2.25077 133. RY*( 7) C 2 0.00058 2.39798 134. RY*( 8) C 2 0.00043 2.30914 135. RY*( 9) C 2 0.00031 1.45914 136. RY*( 10) C 2 0.00027 3.00476 137. RY*( 11) C 2 0.00022 2.41288 138. RY*( 12) C 2 0.00013 2.69947 139. RY*( 13) C 2 0.00013 1.81393 140. RY*( 14) C 2 0.00008 2.06524 141. RY*( 15) C 2 0.00007 2.91084 142. RY*( 16) C 2 0.00004 3.48289 143. RY*( 17) C 2 0.00002 2.82450 144. RY*( 18) C 2 0.00002 3.53124 145. RY*( 19) C 2 0.00001 4.08133 146. RY*( 20) C 2 0.00001 3.59739 147. RY*( 21) C 2 0.00000 3.67868 148. RY*( 22) C 2 0.00001 3.65503 149. RY*( 23) C 2 0.00000 3.45434 150. RY*( 24) C 2 0.00001 3.78024 151. RY*( 25) C 2 0.00000 3.27671 152. RY*( 26) C 2 0.00000 20.35290 153. RY*( 1) C 3 0.00620 1.61595 154. RY*( 2) C 3 0.00202 1.54681 155. RY*( 3) C 3 0.00156 0.86898 156. RY*( 4) C 3 0.00114 1.64960 157. RY*( 5) C 3 0.00102 1.59021 158. RY*( 6) C 3 0.00035 2.07994 159. RY*( 7) C 3 0.00029 2.35408 160. RY*( 8) C 3 0.00019 1.89694 161. RY*( 9) C 3 0.00014 2.01630 162. RY*( 10) C 3 0.00012 1.86868 163. RY*( 11) C 3 0.00006 1.67273 164. RY*( 12) C 3 0.00006 2.39845 165. RY*( 13) C 3 0.00004 2.89007 166. RY*( 14) C 3 0.00003 2.94333 167. RY*( 15) C 3 0.00003 3.30695 168. RY*( 16) C 3 0.00003 1.53311 169. RY*( 17) C 3 0.00000 3.10318 170. RY*( 18) C 3 0.00000 3.39763 171. RY*( 19) C 3 0.00000 20.74722 172. RY*( 20) C 3 0.00001 3.43463 173. RY*( 21) C 3 0.00000 3.56757 174. RY*( 22) C 3 0.00000 3.47181 175. RY*( 23) C 3 0.00000 3.33597 176. RY*( 24) C 3 0.00001 3.26014 177. RY*( 25) C 3 0.00000 3.36697 178. RY*( 26) C 3 0.00000 3.49166 179. RY*( 1) C 4 0.00682 1.58704 180. RY*( 2) C 4 0.00233 1.39911 181. RY*( 3) C 4 0.00168 0.87870 182. RY*( 4) C 4 0.00131 1.92756 183. RY*( 5) C 4 0.00100 1.58095 184. RY*( 6) C 4 0.00041 2.32984 185. RY*( 7) C 4 0.00030 2.07240 186. RY*( 8) C 4 0.00024 1.66391 187. RY*( 9) C 4 0.00020 2.23105 188. RY*( 10) C 4 0.00011 2.19526 189. RY*( 11) C 4 0.00007 2.00670 190. RY*( 12) C 4 0.00007 1.86395 191. RY*( 13) C 4 0.00005 2.62328 192. RY*( 14) C 4 0.00005 2.03184 193. RY*( 15) C 4 0.00002 1.84233 194. RY*( 16) C 4 0.00003 3.25284 195. RY*( 17) C 4 0.00000 21.13724 196. RY*( 18) C 4 0.00000 2.99798 197. RY*( 19) C 4 0.00001 3.61751 198. RY*( 20) C 4 0.00000 3.83398 199. RY*( 21) C 4 0.00001 3.56280 200. RY*( 22) C 4 0.00001 3.42674 201. RY*( 23) C 4 0.00000 3.43583 202. RY*( 24) C 4 0.00000 3.60210 203. RY*( 25) C 4 0.00000 3.44537 204. RY*( 26) C 4 0.00001 3.63635 205. RY*( 1) C 5 0.00516 1.55922 206. RY*( 2) C 5 0.00196 1.53288 207. RY*( 3) C 5 0.00134 0.57701 208. RY*( 4) C 5 0.00089 1.28592 209. RY*( 5) C 5 0.00063 1.80944 210. RY*( 6) C 5 0.00032 3.10582 211. RY*( 7) C 5 0.00019 1.95433 212. RY*( 8) C 5 0.00017 2.06370 213. RY*( 9) C 5 0.00013 1.75235 214. RY*( 10) C 5 0.00006 2.89052 215. RY*( 11) C 5 0.00006 1.48453 216. RY*( 12) C 5 0.00003 2.69506 217. RY*( 13) C 5 0.00002 1.86546 218. RY*( 14) C 5 0.00001 3.02938 219. RY*( 15) C 5 0.00002 2.30665 220. RY*( 16) C 5 0.00002 2.82549 221. RY*( 17) C 5 0.00000 20.13200 222. RY*( 18) C 5 0.00000 3.49128 223. RY*( 19) C 5 0.00001 2.99053 224. RY*( 20) C 5 0.00001 3.39120 225. RY*( 21) C 5 0.00000 3.21954 226. RY*( 22) C 5 0.00000 3.17211 227. RY*( 23) C 5 0.00000 3.42044 228. RY*( 24) C 5 0.00000 3.66441 229. RY*( 25) C 5 0.00000 3.46988 230. RY*( 26) C 5 0.00000 3.43949 231. RY*( 1) C 6 0.00532 1.55176 232. RY*( 2) C 6 0.00196 1.55107 233. RY*( 3) C 6 0.00137 0.66221 234. RY*( 4) C 6 0.00097 1.38307 235. RY*( 5) C 6 0.00071 1.76054 236. RY*( 6) C 6 0.00029 2.96203 237. RY*( 7) C 6 0.00017 1.97807 238. RY*( 8) C 6 0.00017 1.89834 239. RY*( 9) C 6 0.00017 2.05071 240. RY*( 10) C 6 0.00006 2.77685 241. RY*( 11) C 6 0.00006 1.99033 242. RY*( 12) C 6 0.00003 1.68344 243. RY*( 13) C 6 0.00003 2.18603 244. RY*( 14) C 6 0.00003 3.38724 245. RY*( 15) C 6 0.00002 2.52969 246. RY*( 16) C 6 0.00000 21.13911 247. RY*( 17) C 6 0.00000 3.13987 248. RY*( 18) C 6 0.00000 3.33535 249. RY*( 19) C 6 0.00001 1.27046 250. RY*( 20) C 6 0.00001 3.30735 251. RY*( 21) C 6 0.00000 3.62645 252. RY*( 22) C 6 0.00000 3.61101 253. RY*( 23) C 6 0.00000 3.30461 254. RY*( 24) C 6 0.00000 3.52914 255. RY*( 25) C 6 0.00000 3.37361 256. RY*( 26) C 6 0.00000 3.43165 257. RY*( 1) C 7 0.00524 1.58849 258. RY*( 2) C 7 0.00235 1.78184 259. RY*( 3) C 7 0.00122 0.61038 260. RY*( 4) C 7 0.00088 1.37739 261. RY*( 5) C 7 0.00082 1.37329 262. RY*( 6) C 7 0.00033 3.16762 263. RY*( 7) C 7 0.00020 1.90009 264. RY*( 8) C 7 0.00018 1.56374 265. RY*( 9) C 7 0.00015 2.84475 266. RY*( 10) C 7 0.00004 1.66262 267. RY*( 11) C 7 0.00004 2.24330 268. RY*( 12) C 7 0.00004 2.39978 269. RY*( 13) C 7 0.00003 2.40645 270. RY*( 14) C 7 0.00000 3.14085 271. RY*( 15) C 7 0.00001 1.56069 272. RY*( 16) C 7 0.00001 1.18555 273. RY*( 17) C 7 0.00000 2.96770 274. RY*( 18) C 7 0.00000 21.27549 275. RY*( 19) C 7 0.00000 3.10408 276. RY*( 20) C 7 0.00000 3.65322 277. RY*( 21) C 7 0.00000 3.69517 278. RY*( 22) C 7 0.00000 3.65424 279. RY*( 23) C 7 0.00000 3.40988 280. RY*( 24) C 7 0.00000 3.72200 281. RY*( 25) C 7 0.00000 3.30301 282. RY*( 26) C 7 0.00000 3.41688 337. RY*( 1) H 10 0.00291 0.86726 338. RY*( 2) H 10 0.00027 2.06378 339. RY*( 3) H 10 0.00011 2.27933 340. RY*( 4) H 10 0.00005 2.05518 341. RY*( 5) H 10 0.00002 2.82890 342. RY*( 1) C 11 0.00275 1.51788 343. RY*( 2) C 11 0.00195 1.18192 344. RY*( 3) C 11 0.00142 1.26406 345. RY*( 4) C 11 0.00082 1.07792 346. RY*( 5) C 11 0.00063 1.77834 347. RY*( 6) C 11 0.00047 1.75827 348. RY*( 7) C 11 0.00033 1.42031 349. RY*( 8) C 11 0.00020 2.21129 350. RY*( 9) C 11 0.00008 1.47354 351. RY*( 10) C 11 0.00009 1.83632 352. RY*( 11) C 11 0.00005 2.13357 353. RY*( 12) C 11 0.00005 2.88280 354. RY*( 13) C 11 0.00003 2.47098 355. RY*( 14) C 11 0.00003 1.97550 356. RY*( 15) C 11 0.00001 3.29674 357. RY*( 16) C 11 0.00001 2.01402 358. RY*( 17) C 11 0.00001 3.10662 359. RY*( 18) C 11 0.00000 20.99523 360. RY*( 19) C 11 0.00000 2.93968 361. RY*( 20) C 11 0.00000 3.25313 362. RY*( 21) C 11 0.00000 3.11987 363. RY*( 22) C 11 0.00001 3.29534 364. RY*( 23) C 11 0.00000 3.53672 365. RY*( 24) C 11 0.00000 3.54727 366. RY*( 25) C 11 0.00000 3.54010 367. RY*( 26) C 11 0.00000 3.42028 368. RY*( 1) C 12 0.00417 1.97758 369. RY*( 2) C 12 0.00177 1.26138 370. RY*( 3) C 12 0.00103 1.61516 371. RY*( 4) C 12 0.00066 1.20173 372. RY*( 5) C 12 0.00060 1.03490 373. RY*( 6) C 12 0.00031 1.53105 374. RY*( 7) C 12 0.00018 1.72708 375. RY*( 8) C 12 0.00012 1.78142 376. RY*( 9) C 12 0.00011 1.59802 377. RY*( 10) C 12 0.00008 1.91459 378. RY*( 11) C 12 0.00005 2.81670 379. RY*( 12) C 12 0.00004 2.17095 380. RY*( 13) C 12 0.00004 2.68068 381. RY*( 14) C 12 0.00003 1.79067 382. RY*( 15) C 12 0.00003 2.69469 383. RY*( 16) C 12 0.00000 20.85225 384. RY*( 17) C 12 0.00000 3.12686 385. RY*( 18) C 12 0.00001 3.33276 386. RY*( 19) C 12 0.00001 2.68071 387. RY*( 20) C 12 0.00001 3.36794 388. RY*( 21) C 12 0.00000 3.55584 389. RY*( 22) C 12 0.00000 3.44379 390. RY*( 23) C 12 0.00000 3.40742 391. RY*( 24) C 12 0.00000 3.39773 392. RY*( 25) C 12 0.00000 3.29092 393. RY*( 26) C 12 0.00000 3.45155 575. RY*( 1) H 24 0.00069 1.13152 576. RY*( 2) H 24 0.00017 1.78147 577. RY*( 3) H 24 0.00010 2.14418 578. RY*( 4) H 24 0.00007 2.33326 579. RY*( 5) H 24 0.00001 2.93313 580. RY*( 1) H 25 0.00037 1.07961 581. RY*( 2) H 25 0.00025 1.99208 582. RY*( 3) H 25 0.00008 2.36819 583. RY*( 4) H 25 0.00005 2.03145 584. RY*( 5) H 25 0.00002 3.00460 585. RY*( 1) C 26 0.00266 1.39057 586. RY*( 2) C 26 0.00191 1.66489 587. RY*( 3) C 26 0.00084 1.77027 588. RY*( 4) C 26 0.00050 1.60419 589. RY*( 5) C 26 0.00044 1.97416 590. RY*( 6) C 26 0.00030 1.88899 591. RY*( 7) C 26 0.00021 1.96449 592. RY*( 8) C 26 0.00013 1.89461 593. RY*( 9) C 26 0.00006 1.74658 594. RY*( 10) C 26 0.00005 2.36686 595. RY*( 11) C 26 0.00003 1.69563 596. RY*( 12) C 26 0.00001 1.87464 597. RY*( 13) C 26 0.00001 3.25211 598. RY*( 14) C 26 0.00001 2.14774 599. RY*( 15) C 26 0.00001 2.21859 600. RY*( 16) C 26 0.00001 1.73127 601. RY*( 17) C 26 0.00000 2.71991 602. RY*( 18) C 26 0.00000 20.93024 603. RY*( 19) C 26 0.00000 3.25554 604. RY*( 20) C 26 0.00000 3.40957 605. RY*( 21) C 26 0.00000 3.44617 606. RY*( 22) C 26 0.00000 3.40239 607. RY*( 23) C 26 0.00000 3.36385 608. RY*( 24) C 26 0.00000 3.47017 609. RY*( 25) C 26 0.00000 3.42867 610. RY*( 26) C 26 0.00000 3.61967 611. RY*( 1) C 27 0.00228 1.43104 612. RY*( 2) C 27 0.00157 1.87394 613. RY*( 3) C 27 0.00101 1.93472 614. RY*( 4) C 27 0.00044 1.79093 615. RY*( 5) C 27 0.00028 1.64523 616. RY*( 6) C 27 0.00023 1.48102 617. RY*( 7) C 27 0.00016 2.29063 618. RY*( 8) C 27 0.00009 2.01358 619. RY*( 9) C 27 0.00009 2.24990 620. RY*( 10) C 27 0.00007 2.10797 621. RY*( 11) C 27 0.00004 2.37378 622. RY*( 12) C 27 0.00003 2.70374 623. RY*( 13) C 27 0.00001 1.89833 624. RY*( 14) C 27 0.00000 2.14835 625. RY*( 15) C 27 0.00001 2.44351 626. RY*( 16) C 27 0.00001 1.96805 627. RY*( 17) C 27 0.00000 2.94052 628. RY*( 18) C 27 0.00000 1.52702 629. RY*( 19) C 27 0.00000 20.88184 630. RY*( 20) C 27 0.00000 3.62592 631. RY*( 21) C 27 0.00000 3.58460 632. RY*( 22) C 27 0.00000 3.36018 633. RY*( 23) C 27 0.00000 3.60066 634. RY*( 24) C 27 0.00000 3.19453 635. RY*( 25) C 27 0.00000 3.35686 636. RY*( 26) C 27 0.00000 3.68791 637. RY*( 1) H 28 0.00029 1.10666 638. RY*( 2) H 28 0.00020 1.62810 639. RY*( 3) H 28 0.00008 2.19001 640. RY*( 4) H 28 0.00005 2.78552 641. RY*( 5) H 28 0.00002 3.09263 642. RY*( 1) H 29 0.00118 0.76991 643. RY*( 2) H 29 0.00028 2.22555 644. RY*( 3) H 29 0.00008 2.22626 645. RY*( 4) H 29 0.00005 2.79263 646. RY*( 5) H 29 0.00003 3.08825 647. RY*( 1) H 30 0.00132 0.81674 648. RY*( 2) H 30 0.00031 2.28308 649. RY*( 3) H 30 0.00009 2.23715 650. RY*( 4) H 30 0.00005 2.86959 651. RY*( 5) H 30 0.00003 3.09383 652. RY*( 1) H 31 0.00047 1.18161 653. RY*( 2) H 31 0.00016 2.09509 654. RY*( 3) H 31 0.00012 2.06332 655. RY*( 4) H 31 0.00005 2.21406 656. RY*( 5) H 31 0.00002 2.91374 657. RY*( 1) H 32 0.00072 1.22063 658. RY*( 2) H 32 0.00014 2.46346 659. RY*( 3) H 32 0.00011 1.58556 660. RY*( 4) H 32 0.00005 2.23234 661. RY*( 5) H 32 0.00002 2.97051 662. RY*( 1) H 33 0.00095 0.82522 663. RY*( 2) H 33 0.00019 2.20275 664. RY*( 3) H 33 0.00012 2.41390 665. RY*( 4) H 33 0.00006 2.40032 666. RY*( 5) H 33 0.00002 3.05541 667. RY*( 1) H 34 0.00042 1.59715 668. RY*( 2) H 34 0.00019 1.75093 669. RY*( 3) H 34 0.00009 1.83128 670. RY*( 4) H 34 0.00006 2.34642 671. RY*( 5) H 34 0.00003 2.93792 672. RY*( 1) H 35 0.00029 1.61127 673. RY*( 2) H 35 0.00017 2.20441 674. RY*( 3) H 35 0.00008 1.54625 675. RY*( 4) H 35 0.00005 2.31184 676. RY*( 5) H 35 0.00002 2.77654 677. RY*( 1) H 36 0.00034 1.11081 678. RY*( 2) H 36 0.00019 1.68080 679. RY*( 3) H 36 0.00008 2.56078 680. RY*( 4) H 36 0.00008 2.40564 681. RY*( 5) H 36 0.00002 3.07688 682. RY*( 1) H 37 0.00035 1.10757 683. RY*( 2) H 37 0.00020 1.69525 684. RY*( 3) H 37 0.00007 2.62745 685. RY*( 4) H 37 0.00008 2.35144 686. RY*( 5) H 37 0.00002 3.10358 873. RY*( 1) H 50 0.00064 1.22497 874. RY*( 2) H 50 0.00013 1.83554 875. RY*( 3) H 50 0.00014 2.45923 876. RY*( 4) H 50 0.00007 2.01894 877. RY*( 5) H 50 0.00001 2.94264 878. BD*( 1) P 1 - C 2 0.08211 0.24891 879. BD*( 1) P 1 - H 10 0.08929 0.27002 880. BD*( 1) P 1 - C 11 0.09069 0.22030 881. BD*( 1) P 1 - C 12 0.18284 0.25784 98(r),879(g),99(g),878(g) 899(v),883(v),372(g),897(r) 288(r),898(r),896(r),316(r) 882. BD*( 1) C 2 - C 3 0.02396 0.58966 883. BD*( 2) C 2 - C 3 0.36543 0.05157 891(v),888(v),155(g),879(v) 881(v),880(v),906(r),207(v) 98(r) 884. BD*( 1) C 2 - C 4 0.02402 0.59045 885. BD*( 1) C 3 - C 5 0.01620 0.60459 886. BD*( 1) C 3 - H 29 0.01548 0.47601 887. BD*( 1) C 4 - C 6 0.01619 0.61119 888. BD*( 2) C 4 - C 6 0.30764 0.06249 891(v),883(v),906(r),233(g) 181(g),98(r),911(r) 889. BD*( 1) C 4 - H 30 0.01536 0.48341 890. BD*( 1) C 5 - C 7 0.01516 0.60388 891. BD*( 2) C 5 - C 7 0.32475 0.05683 883(v),888(v),259(g),207(g) 914(r),911(r) 892. BD*( 1) C 5 - H 36 0.01327 0.47654 893. BD*( 1) C 6 - C 7 0.01531 0.60342 894. BD*( 1) C 6 - H 37 0.01336 0.47938 895. BD*( 1) C 7 - H 28 0.01294 0.48022 899. BD*( 1) C 11 - C 26 0.01410 0.40890 900. BD*( 1) C 11 - H 34 0.01020 0.43094 901. BD*( 1) C 11 - H 35 0.00847 0.43911 902. BD*( 1) C 12 - H 24 0.01401 0.42651 903. BD*( 1) C 12 - H 25 0.01098 0.45392 904. BD*( 1) C 12 - C 27 0.01184 0.40985 919. BD*( 1) C 26 - C 27 0.01483 0.40137 920. BD*( 1) C 26 - H 31 0.01151 0.44274 921. BD*( 1) C 26 - H 32 0.01457 0.43063 922. BD*( 1) C 27 - H 33 0.01732 0.43435 923. BD*( 1) C 27 - H 50 0.01486 0.44634 ------------------------------- Total Lewis 86.38355 ( 97.7778%) Valence non-Lewis 1.76667 ( 1.9997%) Rydberg non-Lewis 0.19657 ( 0.2225%) ------------------------------- Total unit 1 88.34678 (100.0000%) Charge unit 1 0.65322 Molecular unit 2 (O) 72. CR ( 1) O 8 1.99978 -19.36816 98(r),881(r),311(r),880(r) 879(r),103(r),878(r),99(r) 105(r),882(r),314(r) 94. LP ( 1) O 8 1.94022 -0.48685 98(r),881(r),898(r),897(r) 880(r),310(r),899(r),101(r) 311(r),103(r),104(r),878(r) 320(r),896(r),102(r),99(r) 924(r),396(r),887(r),688(r) 901(r),322(r),925(r),906(r) 882(r),345(r),343(r),105(r) 888(r),395(r),689(r),691(r) 328(r),399(r) 95. LP ( 2) O 8 1.91055 -0.37398 896(r),897(r),309(r),878(r) 100(r),98(r),879(r),880(r) 883(r),898(r),882(r),906(r) 881(r),899(r),311(r),310(r) 887(r),888(r),319(r),108(r) 104(r),322(r),395(r),924(r) 925(r),929(r),900(r),318(r) 114(r),131(r) 96. LP ( 3) O 8 1.69397 -0.76898 98(r),881(r),897(r),313(r) 879(r),311(r),898(r),896(r) 331(r),103(r),316(r),396(r) 689(r),394(r),329(r),687(r) 310(r),878(r),332(r),880(r) 324(r),395(r),101(r),309(r) 315(r),328(r),397(r),317(r) 926(r),907(r),330(r),320(r) 401(r),688(r),692(r),868(r) 327(r),105(r),717(r),314(r) 325(r),690(r),326(r),791(r) 99(r),870(r),114(r),404(r) 555(r),334(r),905(r),713(r) 701(r),872(r),882(r),924(r) 451(r),318(r),453(r),343(r) 312(r),115(r),424(r),883(r) 400(r),740(r) 97. LP ( 4) O 8 1.68078 -0.56293 881(r),880(r),879(r),99(r) 878(r),98(r),311(r),898(r) 310(r),882(r),309(r),899(r) 312(r),120(r),103(r),124(r) 122(r),130(r),884(r),324(r) 368(r),101(r),114(r),313(r) 123(r),322(r),323(r),315(r) 897(r),132(r),128(r),112(r) 348(r),883(r),342(r),109(r) 105(r),111(r),343(r),314(r) 125(r),339(r),117(r),100(r) 118(r),110(r) 283. RY*( 1) O 8 0.00504 1.46260 284. RY*( 2) O 8 0.00190 1.67005 285. RY*( 3) O 8 0.00112 0.89495 286. RY*( 4) O 8 0.00075 2.19858 287. RY*( 5) O 8 0.00014 2.30800 288. RY*( 6) O 8 0.00012 3.20326 289. RY*( 7) O 8 0.00011 3.04404 290. RY*( 8) O 8 0.00008 2.96140 291. RY*( 9) O 8 0.00008 3.23327 292. RY*( 10) O 8 0.00003 3.02324 293. RY*( 11) O 8 0.00003 2.68497 294. RY*( 12) O 8 0.00000 42.29499 295. RY*( 13) O 8 0.00000 6.34175 296. RY*( 14) O 8 0.00001 3.13605 297. RY*( 15) O 8 0.00000 6.50545 298. RY*( 16) O 8 0.00001 3.08438 299. RY*( 17) O 8 0.00001 6.32257 300. RY*( 18) O 8 0.00001 6.62551 301. RY*( 19) O 8 0.00000 6.45801 302. RY*( 20) O 8 0.00000 5.25460 303. RY*( 21) O 8 0.00000 5.19975 304. RY*( 22) O 8 0.00000 5.35521 305. RY*( 23) O 8 0.00000 5.22532 306. RY*( 24) O 8 0.00000 5.29599 307. RY*( 25) O 8 0.00000 5.31863 308. RY*( 26) O 8 0.00000 5.18052 ------------------------------- Total Lewis 9.22531 ( 99.8977%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00944 ( 0.1023%) ------------------------------- Total unit 2 9.23475 (100.0000%) Charge unit 2 -1.23475 Molecular unit 3 (C12H11Si) 19. BD ( 1)Si 9 - C 13 1.95476 -0.55354 910(v),908(v),446(v),420(v) 897(g),926(v),898(g),98(g) 907(g),905(g),909(v),912(v) 896(g),283(r),286(r),285(r) 881(r),888(r) 20. BD ( 1)Si 9 - C 38 1.95672 -0.55337 929(v),927(v),739(v),713(v) 896(g),905(v),924(g),898(g) 98(g),926(g),897(g),931(v) 928(v),283(r),286(r),285(r) 881(r) 21. BD ( 1)Si 9 - H 49 1.96822 -0.44807 896(g),907(v),897(g),395(v) 688(v),284(r),925(v),98(g) 328(g),283(r),286(r),316(g) 924(v),320(g),331(g),310(g) 394(v),329(g),330(g),881(r) 880(r),879(r),99(r),878(r) 28. BD ( 1) C 13 - C 14 1.97895 -0.77320 912(v),915(v),907(g),908(g) 446(v),896(g),472(v),909(g) 448(v),473(v) 29. BD ( 2) C 13 - C 14 1.66454 -0.28447 911(v),914(v),98(v),474(v) 897(v),449(v),888(r),186(r) 30. BD ( 1) C 13 - C 15 1.97758 -0.77143 909(v),917(v),905(g),910(g) 896(g),420(v),498(v),499(v) 912(g),423(v) 31. BD ( 1) C 14 - C 16 1.98312 -0.77755 896(v),918(v),905(g),913(g) 394(v),525(v),524(v),915(g) 397(v),909(g) 32. BD ( 1) C 14 - H 19 1.97732 -0.57573 907(v),913(v),394(v),472(v) 905(g),915(v),550(g),560(r) 33. BD ( 1) C 15 - C 17 1.98279 -0.78060 896(v),918(v),907(g),916(g) 394(v),524(v),525(v),917(g) 912(g) 34. BD ( 2) C 15 - C 17 1.65913 -0.28556 914(v),906(v),526(v),128(r) 35. BD ( 1) C 15 - H 20 1.97838 -0.57717 905(v),916(v),394(v),498(v) 917(v),907(g),286(r) 36. BD ( 1) C 16 - C 18 1.98323 -0.78054 917(v),909(v),908(g),916(g) 421(v),499(v),498(v),420(v) 915(g),918(g) 37. BD ( 2) C 16 - C 18 1.66681 -0.28871 906(v),911(v),500(v),422(v) 888(r) 38. BD ( 1) C 16 - H 21 1.97754 -0.58207 905(v),916(v),420(v),524(v) 909(v) 39. BD ( 1) C 17 - C 18 1.98279 -0.77811 912(v),915(v),910(g),913(g) 447(v),446(v),472(v),473(v) 918(g),917(g) 40. BD ( 1) C 17 - H 22 1.97692 -0.58033 907(v),913(v),446(v),524(v) 450(v),565(g),525(v),912(v) 570(r),918(v) 41. BD ( 1) C 18 - H 23 1.97799 -0.58433 910(v),908(v),498(v),472(v) 915(v) 47. BD ( 1) C 38 - C 39 1.97854 -0.77434 931(v),934(v),926(g),927(g) 739(v),897(g),765(v),766(v) 928(g),741(v) 48. BD ( 2) C 38 - C 39 1.66088 -0.28587 930(v),933(v),98(v),898(v) 742(v),767(v) 49. BD ( 1) C 38 - C 40 1.97844 -0.77299 928(v),936(v),924(g),929(g) 713(v),897(g),796(v),797(v) 931(g) 50. BD ( 1) C 39 - C 41 1.98332 -0.77947 897(v),937(v),924(g),932(g) 687(v),827(v),828(v),934(g) 690(v),928(g) 51. BD ( 1) C 39 - H 42 1.97909 -0.57858 926(v),932(v),687(v),765(v) 924(g),934(v) 52. BD ( 1) C 40 - C 43 1.98323 -0.78274 897(v),937(v),926(g),935(g) 687(v),827(v),828(v),936(g) 690(v),931(g) 53. BD ( 2) C 40 - C 43 1.66356 -0.28950 933(v),925(v),829(v),879(r) 54. BD ( 1) C 40 - H 44 1.97912 -0.58102 924(v),935(v),687(v),796(v) 936(v),926(g) 55. BD ( 1) C 41 - C 45 1.98353 -0.78206 928(v),936(v),927(g),935(g) 797(v),713(v),714(v),796(v) 937(g),934(g) 56. BD ( 2) C 41 - C 45 1.66166 -0.28992 925(v),930(v),798(v),718(v) 57. BD ( 1) C 41 - H 46 1.97773 -0.58286 924(v),935(v),713(v),827(v) 853(g),863(r) 58. BD ( 1) C 43 - C 45 1.98328 -0.78108 931(v),934(v),929(g),932(g) 766(v),740(v),739(v),765(v) 936(g),937(g) 59. BD ( 1) C 43 - H 47 1.97766 -0.58398 926(v),932(v),739(v),827(v) 858(g),863(r),931(v) 60. BD ( 1) C 45 - H 48 1.97829 -0.58624 927(v),929(v),765(v),796(v) 934(v) 73. CR ( 1)Si 9 2.00000 -66.09468 98(g) 74. CR ( 2)Si 9 1.99804 -6.30628 98(g),907(v),924(v),905(v) 926(v),394(v),881(r),879(r) 880(r) 75. CR ( 3)Si 9 1.99972 -3.83579 76. CR ( 4)Si 9 1.99962 -3.83460 98(g) 77. CR ( 5)Si 9 1.99977 -3.83678 80. CR ( 1) C 13 1.99914 -10.35783 421(v),910(v),447(v),908(v) 81. CR ( 1) C 14 1.99921 -10.37434 473(v),896(v),475(v),907(v) 396(v),395(v),913(v) 82. CR ( 1) C 15 1.99918 -10.37437 499(v),396(v),896(v),916(v) 905(v) 83. CR ( 1) C 16 1.99922 -10.37373 421(v),525(v),905(v),528(v) 916(v),424(v) 84. CR ( 1) C 17 1.99921 -10.37392 525(v),907(v),447(v),527(v) 450(v),913(v) 85. CR ( 1) C 18 1.99922 -10.37642 499(v),473(v),910(v),908(v) 571(v),476(v) 88. CR ( 1) C 38 1.99913 -10.36047 714(v),740(v),927(v),929(v) 89. CR ( 1) C 39 1.99920 -10.37495 766(v),690(v),897(v),688(v) 926(v),792(v),932(v) 90. CR ( 1) C 40 1.99919 -10.37649 797(v),690(v),897(v),935(v) 823(v),924(v) 91. CR ( 1) C 41 1.99922 -10.37519 714(v),828(v),924(v),935(v) 831(v),854(v),717(v) 92. CR ( 1) C 43 1.99922 -10.37570 740(v),828(v),926(v),831(v) 932(v),743(v),859(v) 93. CR ( 1) C 45 1.99923 -10.37775 766(v),797(v),927(v),929(v) 864(v) 98. LP*( 1)Si 9 0.31638 0.13429 906(v),881(r),311(g),880(r) 925(v),313(g),878(r),283(r) 924(v),879(r),896(g),310(g) 926(v),332(g),99(r),899(r) 289(r),345(r),888(r),883(r) 343(r),129(r),882(r),292(r) 290(r) 309. RY*( 1)Si 9 0.00944 1.53956 310. RY*( 2)Si 9 0.00791 1.59748 311. RY*( 3)Si 9 0.00524 1.32001 312. RY*( 4)Si 9 0.00211 1.63376 313. RY*( 5)Si 9 0.00183 1.80587 314. RY*( 6)Si 9 0.00124 1.69847 315. RY*( 7)Si 9 0.00118 1.09841 316. RY*( 8)Si 9 0.00064 2.00888 317. RY*( 9)Si 9 0.00053 1.44577 318. RY*( 10)Si 9 0.00041 1.16667 319. RY*( 11)Si 9 0.00036 1.27238 320. RY*( 12)Si 9 0.00027 1.52691 321. RY*( 13)Si 9 0.00023 1.17583 322. RY*( 14)Si 9 0.00019 1.27576 323. RY*( 15)Si 9 0.00016 1.59172 324. RY*( 16)Si 9 0.00011 1.73330 325. RY*( 17)Si 9 0.00011 2.18241 326. RY*( 18)Si 9 0.00006 1.86396 327. RY*( 19)Si 9 0.00005 2.18683 328. RY*( 20)Si 9 0.00003 3.27546 329. RY*( 21)Si 9 0.00002 2.96473 330. RY*( 22)Si 9 0.00002 2.37348 331. RY*( 23)Si 9 0.00002 2.88712 332. RY*( 24)Si 9 0.00002 2.19468 333. RY*( 25)Si 9 0.00000 5.57455 334. RY*( 26)Si 9 0.00000 5.69551 335. RY*( 27)Si 9 0.00000 1.86822 336. RY*( 28)Si 9 0.00000 6.14308 394. RY*( 1) C 13 0.00741 1.69773 395. RY*( 2) C 13 0.00422 1.34581 396. RY*( 3) C 13 0.00178 1.20097 397. RY*( 4) C 13 0.00137 1.13341 398. RY*( 5) C 13 0.00127 1.45178 399. RY*( 6) C 13 0.00081 2.16279 400. RY*( 7) C 13 0.00062 2.08756 401. RY*( 8) C 13 0.00053 1.79421 402. RY*( 9) C 13 0.00038 2.98120 403. RY*( 10) C 13 0.00035 1.93895 404. RY*( 11) C 13 0.00023 2.07587 405. RY*( 12) C 13 0.00012 2.28110 406. RY*( 13) C 13 0.00009 2.64239 407. RY*( 14) C 13 0.00009 1.98585 408. RY*( 15) C 13 0.00007 3.02095 409. RY*( 16) C 13 0.00004 2.96397 410. RY*( 17) C 13 0.00003 3.63822 411. RY*( 18) C 13 0.00002 3.02013 412. RY*( 19) C 13 0.00000 20.94411 413. RY*( 20) C 13 0.00001 3.64366 414. RY*( 21) C 13 0.00000 3.51141 415. RY*( 22) C 13 0.00001 3.70911 416. RY*( 23) C 13 0.00000 3.42737 417. RY*( 24) C 13 0.00001 3.79706 418. RY*( 25) C 13 0.00001 3.47295 419. RY*( 26) C 13 0.00000 3.27850 420. RY*( 1) C 14 0.00690 1.53307 421. RY*( 2) C 14 0.00197 1.42651 422. RY*( 3) C 14 0.00132 0.77416 423. RY*( 4) C 14 0.00099 1.82675 424. RY*( 5) C 14 0.00084 1.58275 425. RY*( 6) C 14 0.00032 3.10020 426. RY*( 7) C 14 0.00014 2.27008 427. RY*( 8) C 14 0.00015 1.79996 428. RY*( 9) C 14 0.00011 1.79895 429. RY*( 10) C 14 0.00006 1.98678 430. RY*( 11) C 14 0.00006 2.77461 431. RY*( 12) C 14 0.00004 2.05974 432. RY*( 13) C 14 0.00003 2.70655 433. RY*( 14) C 14 0.00003 1.99832 434. RY*( 15) C 14 0.00001 3.08497 435. RY*( 16) C 14 0.00001 1.84658 436. RY*( 17) C 14 0.00000 21.26308 437. RY*( 18) C 14 0.00000 2.69241 438. RY*( 19) C 14 0.00001 3.13664 439. RY*( 20) C 14 0.00001 3.31416 440. RY*( 21) C 14 0.00001 3.30212 441. RY*( 22) C 14 0.00001 3.42042 442. RY*( 23) C 14 0.00000 3.38552 443. RY*( 24) C 14 0.00000 3.51789 444. RY*( 25) C 14 0.00000 3.49466 445. RY*( 26) C 14 0.00000 3.48242 446. RY*( 1) C 15 0.00752 1.56913 447. RY*( 2) C 15 0.00209 1.38570 448. RY*( 3) C 15 0.00168 1.36329 449. RY*( 4) C 15 0.00143 1.22582 450. RY*( 5) C 15 0.00095 1.57257 451. RY*( 6) C 15 0.00055 2.07458 452. RY*( 7) C 15 0.00035 2.82215 453. RY*( 8) C 15 0.00033 1.68447 454. RY*( 9) C 15 0.00018 1.85667 455. RY*( 10) C 15 0.00012 2.14957 456. RY*( 11) C 15 0.00012 1.87457 457. RY*( 12) C 15 0.00008 3.04768 458. RY*( 13) C 15 0.00005 1.68492 459. RY*( 14) C 15 0.00005 1.92211 460. RY*( 15) C 15 0.00003 3.31620 461. RY*( 16) C 15 0.00002 1.95903 462. RY*( 17) C 15 0.00001 3.85391 463. RY*( 18) C 15 0.00001 3.56777 464. RY*( 19) C 15 0.00000 3.19003 465. RY*( 20) C 15 0.00001 3.77768 466. RY*( 21) C 15 0.00001 3.53074 467. RY*( 22) C 15 0.00001 3.63260 468. RY*( 23) C 15 0.00001 3.33690 469. RY*( 24) C 15 0.00000 20.67022 470. RY*( 25) C 15 0.00000 3.55643 471. RY*( 26) C 15 0.00000 3.41622 472. RY*( 1) C 16 0.00529 1.61001 473. RY*( 2) C 16 0.00199 1.64976 474. RY*( 3) C 16 0.00131 0.55674 475. RY*( 4) C 16 0.00099 1.50793 476. RY*( 5) C 16 0.00073 1.43664 477. RY*( 6) C 16 0.00031 3.26322 478. RY*( 7) C 16 0.00021 1.75823 479. RY*( 8) C 16 0.00014 2.08887 480. RY*( 9) C 16 0.00009 1.76382 481. RY*( 10) C 16 0.00004 2.54701 482. RY*( 11) C 16 0.00003 2.26310 483. RY*( 12) C 16 0.00003 3.27328 484. RY*( 13) C 16 0.00000 3.16675 485. RY*( 14) C 16 0.00001 1.56504 486. RY*( 15) C 16 0.00001 2.51315 487. RY*( 16) C 16 0.00001 2.09099 488. RY*( 17) C 16 0.00000 20.91074 489. RY*( 18) C 16 0.00000 3.42690 490. RY*( 19) C 16 0.00001 1.77784 491. RY*( 20) C 16 0.00000 3.42864 492. RY*( 21) C 16 0.00000 3.37882 493. RY*( 22) C 16 0.00001 3.17124 494. RY*( 23) C 16 0.00000 3.34619 495. RY*( 24) C 16 0.00000 3.50825 496. RY*( 25) C 16 0.00000 3.46523 497. RY*( 26) C 16 0.00000 3.38276 498. RY*( 1) C 17 0.00565 1.53428 499. RY*( 2) C 17 0.00189 1.44355 500. RY*( 3) C 17 0.00127 0.68714 501. RY*( 4) C 17 0.00105 1.50988 502. RY*( 5) C 17 0.00057 1.80938 503. RY*( 6) C 17 0.00030 2.62480 504. RY*( 7) C 17 0.00026 2.20024 505. RY*( 8) C 17 0.00017 1.88441 506. RY*( 9) C 17 0.00014 1.95966 507. RY*( 10) C 17 0.00007 1.54779 508. RY*( 11) C 17 0.00005 2.49979 509. RY*( 12) C 17 0.00005 2.46888 510. RY*( 13) C 17 0.00005 2.39237 511. RY*( 14) C 17 0.00001 1.32594 512. RY*( 15) C 17 0.00000 3.38737 513. RY*( 16) C 17 0.00000 20.77965 514. RY*( 17) C 17 0.00001 3.43722 515. RY*( 18) C 17 0.00001 2.24286 516. RY*( 19) C 17 0.00001 2.81689 517. RY*( 20) C 17 0.00001 3.60290 518. RY*( 21) C 17 0.00001 3.51870 519. RY*( 22) C 17 0.00001 3.45737 520. RY*( 23) C 17 0.00000 3.45794 521. RY*( 24) C 17 0.00000 3.70383 522. RY*( 25) C 17 0.00000 3.60756 523. RY*( 26) C 17 0.00000 3.53056 524. RY*( 1) C 18 0.00534 1.59466 525. RY*( 2) C 18 0.00223 1.76782 526. RY*( 3) C 18 0.00124 0.56959 527. RY*( 4) C 18 0.00085 1.44341 528. RY*( 5) C 18 0.00082 1.36354 529. RY*( 6) C 18 0.00032 3.23938 530. RY*( 7) C 18 0.00018 1.79497 531. RY*( 8) C 18 0.00015 3.03434 532. RY*( 9) C 18 0.00011 1.72451 533. RY*( 10) C 18 0.00004 2.20180 534. RY*( 11) C 18 0.00005 2.13529 535. RY*( 12) C 18 0.00003 3.66219 536. RY*( 13) C 18 0.00002 1.56549 537. RY*( 14) C 18 0.00001 1.17911 538. RY*( 15) C 18 0.00000 3.24077 539. RY*( 16) C 18 0.00001 1.53837 540. RY*( 17) C 18 0.00000 3.06755 541. RY*( 18) C 18 0.00000 21.21120 542. RY*( 19) C 18 0.00001 2.71465 543. RY*( 20) C 18 0.00000 3.47789 544. RY*( 21) C 18 0.00000 3.37059 545. RY*( 22) C 18 0.00001 3.11690 546. RY*( 23) C 18 0.00000 3.41865 547. RY*( 24) C 18 0.00000 3.68502 548. RY*( 25) C 18 0.00000 3.42984 549. RY*( 26) C 18 0.00000 3.27700 550. RY*( 1) H 19 0.00053 1.11696 551. RY*( 2) H 19 0.00022 1.72522 552. RY*( 3) H 19 0.00007 2.45877 553. RY*( 4) H 19 0.00006 2.53520 554. RY*( 5) H 19 0.00002 3.07945 555. RY*( 1) H 20 0.00157 0.83878 556. RY*( 2) H 20 0.00028 2.28265 557. RY*( 3) H 20 0.00010 2.22024 558. RY*( 4) H 20 0.00005 2.88044 559. RY*( 5) H 20 0.00003 3.06256 560. RY*( 1) H 21 0.00034 1.14313 561. RY*( 2) H 21 0.00021 1.61994 562. RY*( 3) H 21 0.00010 2.72772 563. RY*( 4) H 21 0.00007 2.18836 564. RY*( 5) H 21 0.00002 3.09724 565. RY*( 1) H 22 0.00042 1.15778 566. RY*( 2) H 22 0.00018 1.66748 567. RY*( 3) H 22 0.00009 2.42434 568. RY*( 4) H 22 0.00009 2.55389 569. RY*( 5) H 22 0.00002 3.09137 570. RY*( 1) H 23 0.00031 1.01749 571. RY*( 2) H 23 0.00020 1.70415 572. RY*( 3) H 23 0.00007 2.19422 573. RY*( 4) H 23 0.00005 2.77647 574. RY*( 5) H 23 0.00002 3.08994 687. RY*( 1) C 38 0.00612 1.61573 688. RY*( 2) C 38 0.00375 1.50810 689. RY*( 3) C 38 0.00166 1.01185 690. RY*( 4) C 38 0.00146 1.13965 691. RY*( 5) C 38 0.00128 1.32861 692. RY*( 6) C 38 0.00078 1.96404 693. RY*( 7) C 38 0.00049 2.37863 694. RY*( 8) C 38 0.00035 2.59429 695. RY*( 9) C 38 0.00028 2.96553 696. RY*( 10) C 38 0.00021 1.79547 697. RY*( 11) C 38 0.00014 1.81872 698. RY*( 12) C 38 0.00009 2.05246 699. RY*( 13) C 38 0.00008 2.58127 700. RY*( 14) C 38 0.00006 2.47594 701. RY*( 15) C 38 0.00006 2.37930 702. RY*( 16) C 38 0.00001 2.82782 703. RY*( 17) C 38 0.00001 2.83269 704. RY*( 18) C 38 0.00002 3.17295 705. RY*( 19) C 38 0.00002 4.55052 706. RY*( 20) C 38 0.00001 3.36670 707. RY*( 21) C 38 0.00000 3.37024 708. RY*( 22) C 38 0.00000 3.66340 709. RY*( 23) C 38 0.00000 19.66866 710. RY*( 24) C 38 0.00001 3.70861 711. RY*( 25) C 38 0.00000 3.59549 712. RY*( 26) C 38 0.00001 3.43876 713. RY*( 1) C 39 0.00643 1.62157 714. RY*( 2) C 39 0.00199 1.46568 715. RY*( 3) C 39 0.00134 1.28939 716. RY*( 4) C 39 0.00127 1.05420 717. RY*( 5) C 39 0.00087 1.60979 718. RY*( 6) C 39 0.00034 3.05949 719. RY*( 7) C 39 0.00017 2.39723 720. RY*( 8) C 39 0.00016 1.48504 721. RY*( 9) C 39 0.00010 1.96666 722. RY*( 10) C 39 0.00008 2.37774 723. RY*( 11) C 39 0.00006 1.79552 724. RY*( 12) C 39 0.00005 2.79306 725. RY*( 13) C 39 0.00003 1.82756 726. RY*( 14) C 39 0.00002 1.97711 727. RY*( 15) C 39 0.00001 3.28527 728. RY*( 16) C 39 0.00001 3.37419 729. RY*( 17) C 39 0.00001 3.67805 730. RY*( 18) C 39 0.00001 1.78686 731. RY*( 19) C 39 0.00000 20.64522 732. RY*( 20) C 39 0.00000 3.12554 733. RY*( 21) C 39 0.00000 3.44033 734. RY*( 22) C 39 0.00001 3.42981 735. RY*( 23) C 39 0.00000 3.62882 736. RY*( 24) C 39 0.00000 3.08192 737. RY*( 25) C 39 0.00001 3.83890 738. RY*( 26) C 39 0.00001 3.12609 739. RY*( 1) C 40 0.00686 1.57648 740. RY*( 2) C 40 0.00188 1.46837 741. RY*( 3) C 40 0.00151 1.47065 742. RY*( 4) C 40 0.00125 0.83866 743. RY*( 5) C 40 0.00080 1.59618 744. RY*( 6) C 40 0.00036 3.03174 745. RY*( 7) C 40 0.00023 1.95206 746. RY*( 8) C 40 0.00016 1.55976 747. RY*( 9) C 40 0.00013 2.51855 748. RY*( 10) C 40 0.00008 2.75923 749. RY*( 11) C 40 0.00007 1.66590 750. RY*( 12) C 40 0.00005 2.59757 751. RY*( 13) C 40 0.00002 1.85231 752. RY*( 14) C 40 0.00003 3.40513 753. RY*( 15) C 40 0.00003 1.89621 754. RY*( 16) C 40 0.00002 1.67580 755. RY*( 17) C 40 0.00000 3.03096 756. RY*( 18) C 40 0.00000 21.09110 757. RY*( 19) C 40 0.00000 3.25131 758. RY*( 20) C 40 0.00000 3.40779 759. RY*( 21) C 40 0.00000 3.43897 760. RY*( 22) C 40 0.00000 3.27065 761. RY*( 23) C 40 0.00000 3.56896 762. RY*( 24) C 40 0.00001 2.96239 763. RY*( 25) C 40 0.00000 3.80681 764. RY*( 26) C 40 0.00001 3.48351 765. RY*( 1) C 41 0.00527 1.55870 766. RY*( 2) C 41 0.00191 1.50507 767. RY*( 3) C 41 0.00120 0.58409 768. RY*( 4) C 41 0.00095 1.31346 769. RY*( 5) C 41 0.00050 1.77591 770. RY*( 6) C 41 0.00031 3.24241 771. RY*( 7) C 41 0.00015 2.14799 772. RY*( 8) C 41 0.00012 1.92933 773. RY*( 9) C 41 0.00007 3.07173 774. RY*( 10) C 41 0.00005 1.56597 775. RY*( 11) C 41 0.00005 2.09930 776. RY*( 12) C 41 0.00003 2.80277 777. RY*( 13) C 41 0.00000 2.96550 778. RY*( 14) C 41 0.00000 1.88690 779. RY*( 15) C 41 0.00000 2.54179 780. RY*( 16) C 41 0.00000 20.87037 781. RY*( 17) C 41 0.00001 1.64854 782. RY*( 18) C 41 0.00001 1.56475 783. RY*( 19) C 41 0.00000 3.08634 784. RY*( 20) C 41 0.00000 3.39286 785. RY*( 21) C 41 0.00000 3.42323 786. RY*( 22) C 41 0.00000 3.39378 787. RY*( 23) C 41 0.00000 3.55879 788. RY*( 24) C 41 0.00000 3.56156 789. RY*( 25) C 41 0.00000 3.80018 790. RY*( 26) C 41 0.00001 3.31130 791. RY*( 1) H 42 0.00081 0.79162 792. RY*( 2) H 42 0.00025 2.28225 793. RY*( 3) H 42 0.00007 2.60286 794. RY*( 4) H 42 0.00007 2.41926 795. RY*( 5) H 42 0.00003 3.11052 796. RY*( 1) C 43 0.00527 1.55882 797. RY*( 2) C 43 0.00193 1.49601 798. RY*( 3) C 43 0.00123 0.60484 799. RY*( 4) C 43 0.00096 1.25605 800. RY*( 5) C 43 0.00052 1.73819 801. RY*( 6) C 43 0.00030 3.22685 802. RY*( 7) C 43 0.00016 2.11045 803. RY*( 8) C 43 0.00012 1.87437 804. RY*( 9) C 43 0.00006 3.13770 805. RY*( 10) C 43 0.00004 1.73015 806. RY*( 11) C 43 0.00005 2.12122 807. RY*( 12) C 43 0.00002 1.73902 808. RY*( 13) C 43 0.00003 2.75007 809. RY*( 14) C 43 0.00000 1.47351 810. RY*( 15) C 43 0.00000 3.02549 811. RY*( 16) C 43 0.00000 20.99856 812. RY*( 17) C 43 0.00000 2.85654 813. RY*( 18) C 43 0.00000 1.45028 814. RY*( 19) C 43 0.00000 3.35725 815. RY*( 20) C 43 0.00000 3.47340 816. RY*( 21) C 43 0.00000 3.45147 817. RY*( 22) C 43 0.00000 3.43595 818. RY*( 23) C 43 0.00000 3.51602 819. RY*( 24) C 43 0.00000 3.31057 820. RY*( 25) C 43 0.00000 3.73737 821. RY*( 26) C 43 0.00000 3.10858 822. RY*( 1) H 44 0.00123 0.82643 823. RY*( 2) H 44 0.00030 2.24193 824. RY*( 3) H 44 0.00008 2.20306 825. RY*( 4) H 44 0.00006 2.79587 826. RY*( 5) H 44 0.00003 3.11951 827. RY*( 1) C 45 0.00535 1.59468 828. RY*( 2) C 45 0.00223 1.73398 829. RY*( 3) C 45 0.00120 0.59011 830. RY*( 4) C 45 0.00086 1.21555 831. RY*( 5) C 45 0.00076 1.44546 832. RY*( 6) C 45 0.00034 3.29298 833. RY*( 7) C 45 0.00014 1.85226 834. RY*( 8) C 45 0.00014 2.64770 835. RY*( 9) C 45 0.00006 1.86463 836. RY*( 10) C 45 0.00004 1.87471 837. RY*( 11) C 45 0.00003 2.81365 838. RY*( 12) C 45 0.00000 1.50606 839. RY*( 13) C 45 0.00001 3.25703 840. RY*( 14) C 45 0.00000 1.16948 841. RY*( 15) C 45 0.00001 1.80117 842. RY*( 16) C 45 0.00000 21.35240 843. RY*( 17) C 45 0.00000 3.03122 844. RY*( 18) C 45 0.00000 1.30411 845. RY*( 19) C 45 0.00000 3.20023 846. RY*( 20) C 45 0.00000 3.43626 847. RY*( 21) C 45 0.00000 3.29978 848. RY*( 22) C 45 0.00000 3.53230 849. RY*( 23) C 45 0.00000 3.60745 850. RY*( 24) C 45 0.00000 3.63564 851. RY*( 25) C 45 0.00000 3.75431 852. RY*( 26) C 45 0.00000 3.54504 853. RY*( 1) H 46 0.00037 1.07757 854. RY*( 2) H 46 0.00019 1.72087 855. RY*( 3) H 46 0.00007 2.69543 856. RY*( 4) H 46 0.00006 2.25812 857. RY*( 5) H 46 0.00002 3.08760 858. RY*( 1) H 47 0.00039 1.07792 859. RY*( 2) H 47 0.00019 1.72623 860. RY*( 3) H 47 0.00007 2.55716 861. RY*( 4) H 47 0.00007 2.38063 862. RY*( 5) H 47 0.00002 3.08544 863. RY*( 1) H 48 0.00032 0.97123 864. RY*( 2) H 48 0.00020 1.74938 865. RY*( 3) H 48 0.00005 2.73030 866. RY*( 4) H 48 0.00006 2.23456 867. RY*( 5) H 48 0.00002 3.09589 868. RY*( 1) H 49 0.00169 0.95209 869. RY*( 2) H 49 0.00020 2.17094 870. RY*( 3) H 49 0.00014 2.38250 871. RY*( 4) H 49 0.00009 2.00518 872. RY*( 5) H 49 0.00003 2.22425 896. BD*( 1)Si 9 - C 13 0.06045 0.30069 897. BD*( 1)Si 9 - C 38 0.05826 0.29463 898. BD*( 1)Si 9 - H 49 0.03999 0.32623 905. BD*( 1) C 13 - C 14 0.02154 0.60374 906. BD*( 2) C 13 - C 14 0.34283 0.06580 911(v),914(v),98(v),888(r) 422(g),925(r),883(r),897(v) 397(g) 907. BD*( 1) C 13 - C 15 0.02359 0.59979 908. BD*( 1) C 14 - C 16 0.01809 0.60884 909. BD*( 1) C 14 - H 19 0.01638 0.48619 910. BD*( 1) C 15 - C 17 0.01866 0.61443 911. BD*( 2) C 15 - C 17 0.31137 0.06802 906(v),914(v),500(g),925(r) 449(g),891(r),888(r) 912. BD*( 1) C 15 - H 20 0.01671 0.48736 913. BD*( 1) C 16 - C 18 0.01538 0.60901 914. BD*( 2) C 16 - C 18 0.32669 0.06163 906(v),911(v),526(g),474(g) 891(r) 915. BD*( 1) C 16 - H 21 0.01362 0.48205 916. BD*( 1) C 17 - C 18 0.01563 0.60615 917. BD*( 1) C 17 - H 22 0.01385 0.48309 918. BD*( 1) C 18 - H 23 0.01311 0.48239 924. BD*( 1) C 38 - C 39 0.02152 0.60372 925. BD*( 2) C 38 - C 39 0.34227 0.06414 930(v),933(v),98(v),898(v) 906(r),716(g),911(r),888(r) 926. BD*( 1) C 38 - C 40 0.02133 0.59659 927. BD*( 1) C 39 - C 41 0.01811 0.60909 928. BD*( 1) C 39 - H 42 0.01618 0.48667 929. BD*( 1) C 40 - C 43 0.01820 0.61158 930. BD*( 2) C 40 - C 43 0.31936 0.06282 925(v),933(v),798(g),742(g) 879(r) 931. BD*( 1) C 40 - H 44 0.01660 0.48003 932. BD*( 1) C 41 - C 45 0.01530 0.60674 933. BD*( 2) C 41 - C 45 0.32607 0.06024 930(v),925(v),829(g),767(g) 934. BD*( 1) C 41 - H 46 0.01348 0.48041 935. BD*( 1) C 43 - C 45 0.01545 0.60435 936. BD*( 1) C 43 - H 47 0.01364 0.47900 937. BD*( 1) C 45 - H 48 0.01295 0.48045 ------------------------------- Total Lewis 93.40265 ( 96.8722%) Valence non-Lewis 2.81300 ( 2.9175%) Rydberg non-Lewis 0.20279 ( 0.2103%) ------------------------------- Total unit 3 96.41844 (100.0000%) Charge unit 3 0.58156 Sorting of NBOs: 61 73 72 66 78 67 71 69 68 86 Sorting of NBOs: 70 93 90 85 92 87 91 89 82 81 Sorting of NBOs: 84 83 79 88 80 62 74 63 65 64 Sorting of NBOs: 77 75 76 5 7 13 8 10 16 52 Sorting of NBOs: 55 58 33 36 50 39 31 47 28 49 Sorting of NBOs: 30 96 22 27 1 42 3 9 18 15 Sorting of NBOs: 60 17 12 41 59 57 38 54 40 51 Sorting of NBOs: 35 32 24 23 26 97 43 2 46 44 Sorting of NBOs: 19 20 45 25 4 94 21 95 6 14 Sorting of NBOs: 11 56 53 37 48 34 29 883 891 933 Sorting of NBOs: 914 888 930 925 906 911 98 880 878 881 Sorting of NBOs: 879 897 896 898 919 899 904 902 921 900 Sorting of NBOs: 922 901 920 923 903 886 892 936 894 931 Sorting of NBOs: 895 934 937 915 918 917 889 909 928 912 Sorting of NBOs: 474 526 207 767 882 829 884 926 907 893 Sorting of NBOs: 924 905 890 935 885 798 916 932 908 913 Sorting of NBOs: 927 259 887 929 910 233 500 642 422 791 Sorting of NBOs: 647 662 822 742 555 337 155 181 285 101 Sorting of NBOs: 868 863 100 689 570 372 716 128 853 858 Sorting of NBOs: 345 580 130 315 637 682 677 550 575 397 Sorting of NBOs: 104 690 129 560 565 318 840 321 537 652 Sorting of NBOs: 343 272 396 371 830 657 873 449 99 799 Sorting of NBOs: 369 344 249 319 322 208 715 102 844 106 Sorting of NBOs: 768 311 511 691 395 448 528 261 260 234 Sorting of NBOs: 447 585 107 180 348 421 611 476 527 499 Sorting of NBOs: 831 317 813 398 135 283 714 127 740 741 Sorting of NBOs: 809 350 616 215 720 797 766 838 475 688 Sorting of NBOs: 501 342 320 628 373 103 206 420 168 498 Sorting of NBOs: 539 309 674 154 105 507 232 231 765 796 Sorting of NBOs: 205 746 271 264 782 485 536 774 446 450 Sorting of NBOs: 739 183 424 659 179 257 157 323 524 827 Sorting of NBOs: 743 667 310 376 588 717 472 672 370 687 Sorting of NBOs: 153 561 713 638 312 615 781 156 473 266 Sorting of NBOs: 186 586 749 566 284 163 754 678 242 453 Sorting of NBOs: 458 683 595 394 314 571 854 532 551 859 Sorting of NBOs: 374 805 600 324 828 800 807 593 864 668 Sorting of NBOs: 213 478 347 235 480 525 587 769 490 346 Sorting of NBOs: 375 576 258 730 381 614 401 530 696 723 Sorting of NBOs: 428 427 841 313 502 209 139 697 423 725 Sorting of NBOs: 669 874 351 193 435 833 751 454 131 190 Sorting of NBOs: 326 835 217 335 162 612 803 456 596 836 Sorting of NBOs: 505 778 590 592 753 160 623 238 263 377 Sorting of NBOs: 459 182 772 613 403 745 211 461 506 692 Sorting of NBOs: 591 721 626 589 355 726 368 237 407 429 Sorting of NBOs: 241 581 433 871 189 316 618 357 161 876 Sorting of NBOs: 583 192 239 698 340 431 654 212 338 140 Sorting of NBOs: 185 451 404 158 400 479 487 653 112 775 Sorting of NBOs: 620 802 806 352 534 577 598 771 624 455 Sorting of NBOs: 399 869 379 325 243 327 563 639 572 332 Sorting of NBOs: 188 286 504 533 663 824 673 349 655 599 Sorting of NBOs: 557 872 113 643 644 187 660 866 126 649 Sorting of NBOs: 823 515 267 619 132 856 117 482 426 339 Sorting of NBOs: 405 792 556 648 617 115 219 287 134 675 Sorting of NBOs: 109 110 184 578 670 685 159 594 582 330 Sorting of NBOs: 621 722 693 701 861 870 510 719 133 164 Sorting of NBOs: 268 665 680 269 116 137 664 794 567 625 Sorting of NBOs: 121 552 875 658 509 354 700 108 119 508 Sorting of NBOs: 114 486 747 245 553 779 481 568 860 679 Sorting of NBOs: 125 699 694 750 793 191 503 684 406 118 Sorting of NBOs: 834 111 380 386 293 437 382 216 855 138 Sorting of NBOs: 622 432 542 601 562 865 808 748 430 573 Sorting of NBOs: 676 240 640 645 724 825 776 837 378 516 Sorting of NBOs: 452 143 220 702 341 703 265 812 650 558 Sorting of NBOs: 353 331 165 214 141 656 579 671 360 627 Sorting of NBOs: 877 166 290 236 762 409 329 777 695 273 Sorting of NBOs: 661 402 223 196 584 136 411 408 292 810 Sorting of NBOs: 218 755 843 744 531 289 457 666 718 559 Sorting of NBOs: 540 773 681 554 736 298 434 862 783 857 Sorting of NBOs: 646 574 569 641 651 867 564 425 169 686 Sorting of NBOs: 275 210 358 821 795 545 826 362 732 738 Sorting of NBOs: 384 296 438 804 247 270 484 262 493 226 Sorting of NBOs: 704 464 634 845 288 225 801 291 529 538 Sorting of NBOs: 770 757 597 194 361 603 839 176 477 760 Sorting of NBOs: 483 328 151 549 419 727 392 832 363 356 Sorting of NBOs: 847 440 281 253 167 250 819 790 439 460 Sorting of NBOs: 385 248 175 468 494 635 814 632 607 706 Sorting of NBOs: 177 387 707 544 255 728 492 497 442 244 Sorting of NBOs: 512 224 784 786 170 391 606 752 390 758 Sorting of NBOs: 604 279 471 282 546 367 441 227 785 200 Sorting of NBOs: 489 416 491 609 734 548 256 172 201 817 Sorting of NBOs: 846 514 712 759 230 733 389 203 605 816 Sorting of NBOs: 393 149 519 520 496 229 608 174 418 815 Sorting of NBOs: 543 445 142 764 222 178 444 495 414 818 Sorting of NBOs: 443 518 254 523 466 144 848 364 366 852 Sorting of NBOs: 365 388 470 787 788 199 173 463 761 631 Sorting of NBOs: 711 146 633 202 517 849 522 252 197 610 Sorting of NBOs: 630 251 735 467 850 204 410 413 276 278 Sorting of NBOs: 148 535 708 228 729 147 547 636 277 521 Sorting of NBOs: 710 415 280 820 851 465 150 417 789 763 Sorting of NBOs: 198 737 462 145 705 308 303 305 302 306 Sorting of NBOs: 307 304 333 334 336 120 299 124 295 123 Sorting of NBOs: 301 297 300 122 709 221 152 731 469 171 Sorting of NBOs: 513 383 780 629 488 602 412 359 811 756 Sorting of NBOs: 195 246 541 436 274 842 294 Reordering of NBOs for storage: 61 73 72 66 78 67 71 69 68 86 Reordering of NBOs for storage: 70 93 90 85 92 87 91 89 82 81 Reordering of NBOs for storage: 84 83 79 88 80 62 74 63 65 64 Reordering of NBOs for storage: 77 75 76 5 7 13 8 10 16 52 Reordering of NBOs for storage: 55 58 33 36 50 39 31 47 28 49 Reordering of NBOs for storage: 30 96 22 27 1 42 3 9 18 15 Reordering of NBOs for storage: 60 17 12 41 59 57 38 54 40 51 Reordering of NBOs for storage: 35 32 24 23 26 97 43 2 46 44 Reordering of NBOs for storage: 19 20 45 25 4 94 21 95 6 14 Reordering of NBOs for storage: 11 56 53 37 48 34 29 883 891 933 Reordering of NBOs for storage: 914 888 930 925 906 911 98 880 878 881 Reordering of NBOs for storage: 879 897 896 898 919 899 904 902 921 900 Reordering of NBOs for storage: 922 901 920 923 903 886 892 936 894 931 Reordering of NBOs for storage: 895 934 937 915 918 917 889 909 928 912 Reordering of NBOs for storage: 882 884 926 907 893 924 905 890 935 885 Reordering of NBOs for storage: 916 932 908 913 927 887 929 910 474 526 Reordering of NBOs for storage: 207 767 829 798 259 233 500 642 422 791 Reordering of NBOs for storage: 647 662 822 742 555 337 155 181 285 101 Reordering of NBOs for storage: 868 863 100 689 570 372 716 128 853 858 Reordering of NBOs for storage: 345 580 130 315 637 682 677 550 575 397 Reordering of NBOs for storage: 104 690 129 560 565 318 840 321 537 652 Reordering of NBOs for storage: 343 272 396 371 830 657 873 449 99 799 Reordering of NBOs for storage: 369 344 249 319 322 208 715 102 844 106 Reordering of NBOs for storage: 768 311 511 691 395 448 528 261 260 234 Reordering of NBOs for storage: 447 585 107 180 348 421 611 476 527 499 Reordering of NBOs for storage: 831 317 813 398 135 283 714 127 740 741 Reordering of NBOs for storage: 809 350 616 215 720 797 766 838 475 688 Reordering of NBOs for storage: 501 342 320 628 373 103 206 420 168 498 Reordering of NBOs for storage: 539 309 674 154 105 507 232 231 765 796 Reordering of NBOs for storage: 205 746 271 264 782 485 536 774 446 450 Reordering of NBOs for storage: 739 183 424 659 179 257 157 323 524 827 Reordering of NBOs for storage: 743 667 310 376 588 717 472 672 370 687 Reordering of NBOs for storage: 153 561 713 638 312 615 781 156 473 266 Reordering of NBOs for storage: 186 586 749 566 284 163 754 678 242 453 Reordering of NBOs for storage: 458 683 595 394 314 571 854 532 551 859 Reordering of NBOs for storage: 374 805 600 324 828 800 807 593 864 668 Reordering of NBOs for storage: 213 478 347 235 480 525 587 769 490 346 Reordering of NBOs for storage: 375 576 258 730 381 614 401 530 696 723 Reordering of NBOs for storage: 428 427 841 313 502 209 139 697 423 725 Reordering of NBOs for storage: 669 874 351 193 435 833 751 454 131 190 Reordering of NBOs for storage: 326 835 217 335 162 612 803 456 596 836 Reordering of NBOs for storage: 505 778 590 592 753 160 623 238 263 377 Reordering of NBOs for storage: 459 182 772 613 403 745 211 461 506 692 Reordering of NBOs for storage: 591 721 626 589 355 726 368 237 407 429 Reordering of NBOs for storage: 241 581 433 871 189 316 618 357 161 876 Reordering of NBOs for storage: 583 192 239 698 340 431 654 212 338 140 Reordering of NBOs for storage: 185 451 404 158 400 479 487 653 112 775 Reordering of NBOs for storage: 620 802 806 352 534 577 598 771 624 455 Reordering of NBOs for storage: 399 869 379 325 243 327 563 639 572 332 Reordering of NBOs for storage: 188 286 504 533 663 824 673 349 655 599 Reordering of NBOs for storage: 557 872 113 643 644 187 660 866 126 649 Reordering of NBOs for storage: 823 515 267 619 132 856 117 482 426 339 Reordering of NBOs for storage: 405 792 556 648 617 115 219 287 134 675 Reordering of NBOs for storage: 109 110 184 578 670 685 159 594 582 330 Reordering of NBOs for storage: 621 722 693 701 861 870 510 719 133 164 Reordering of NBOs for storage: 268 665 680 269 116 137 664 794 567 625 Reordering of NBOs for storage: 121 552 875 658 509 354 700 108 119 508 Reordering of NBOs for storage: 114 486 747 245 553 779 481 568 860 679 Reordering of NBOs for storage: 125 699 694 750 793 191 503 684 406 118 Reordering of NBOs for storage: 834 111 380 386 293 437 382 216 855 138 Reordering of NBOs for storage: 622 432 542 601 562 865 808 748 430 573 Reordering of NBOs for storage: 676 240 640 645 724 825 776 837 378 516 Reordering of NBOs for storage: 452 143 220 702 341 703 265 812 650 558 Reordering of NBOs for storage: 353 331 165 214 141 656 579 671 360 627 Reordering of NBOs for storage: 877 166 290 236 762 409 329 777 695 273 Reordering of NBOs for storage: 661 402 223 196 584 136 411 408 292 810 Reordering of NBOs for storage: 218 755 843 744 531 289 457 666 718 559 Reordering of NBOs for storage: 540 773 681 554 736 298 434 862 783 857 Reordering of NBOs for storage: 646 574 569 641 651 867 564 425 169 686 Reordering of NBOs for storage: 275 210 358 821 795 545 826 362 732 738 Reordering of NBOs for storage: 384 296 438 804 247 270 484 262 493 226 Reordering of NBOs for storage: 704 464 634 845 288 225 801 291 529 538 Reordering of NBOs for storage: 770 757 597 194 361 603 839 176 477 760 Reordering of NBOs for storage: 483 328 151 549 419 727 392 832 363 356 Reordering of NBOs for storage: 847 440 281 253 167 250 819 790 439 460 Reordering of NBOs for storage: 385 248 175 468 494 635 814 632 607 706 Reordering of NBOs for storage: 177 387 707 544 255 728 492 497 442 244 Reordering of NBOs for storage: 512 224 784 786 170 391 606 752 390 758 Reordering of NBOs for storage: 604 279 471 282 546 367 441 227 785 200 Reordering of NBOs for storage: 489 416 491 609 734 548 256 172 201 817 Reordering of NBOs for storage: 846 514 712 759 230 733 389 203 605 816 Reordering of NBOs for storage: 393 149 519 520 496 229 608 174 418 815 Reordering of NBOs for storage: 543 445 142 764 222 178 444 495 414 818 Reordering of NBOs for storage: 443 518 254 523 466 144 848 364 366 852 Reordering of NBOs for storage: 365 388 470 787 788 199 173 463 761 631 Reordering of NBOs for storage: 711 146 633 202 517 849 522 252 197 610 Reordering of NBOs for storage: 630 251 735 467 850 204 410 413 276 278 Reordering of NBOs for storage: 148 535 708 228 729 147 547 636 277 521 Reordering of NBOs for storage: 710 415 280 820 851 465 150 417 789 763 Reordering of NBOs for storage: 198 737 462 145 705 308 303 305 302 306 Reordering of NBOs for storage: 307 304 333 334 336 120 299 124 295 123 Reordering of NBOs for storage: 301 297 300 122 709 221 152 731 469 171 Reordering of NBOs for storage: 513 383 780 629 488 602 412 359 811 756 Reordering of NBOs for storage: 195 246 541 436 274 842 294 Labels of output orbitals: CR CR CR CR CR CR CR CR CR CR CR CR CR CR CR CR CR CR CR CR Labels of output orbitals: CR CR CR CR CR CR CR CR CR CR CR CR CR BD BD BD BD BD BD BD Labels of output orbitals: BD BD BD BD BD BD BD BD BD BD BD LP BD BD BD BD BD BD BD BD Labels of output orbitals: BD BD BD BD BD BD BD BD BD BD BD BD BD BD BD LP BD BD BD BD Labels of output orbitals: BD BD BD BD BD LP BD LP BD BD BD BD BD BD BD BD BD BD* BD* BD* Labels of output orbitals: BD* BD* BD* BD* BD* BD* LP* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* Labels of output orbitals: BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* Labels of output orbitals: BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Leave Link 607 at Sat May 7 01:30:11 2016, MaxMem= 1073741824 cpu: 146.0 (Enter /mnt/data/applications/G09/g09/l9999.exe) This type of calculation cannot be archived. Sometimes the fool who rushes in gets the job done. -- Al Bernstein Job cpu time: 30 days 7 hours 6 minutes 41.3 seconds. File lengths (MBytes): RWF= 3611 Int= 0 D2E= 0 Chk= 107 Scr= 1 Normal termination of Gaussian 09 at Sat May 7 01:30:14 2016.