Gaussian 09 GINC-KIMIK2169 MFIANCHINI Title Card Required EM64L-G09RevD.01 15-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (5D, 7F) def2TZVP RM062X def2TZVP FTS #p opt=(calcfc,ts,noeigentest,maxcyc=300,cartesian) scrf=(solvent=toluene,read,smd) nosymm pop=(nbo,savenbos) geom=connectivity def2tzvp empiricaldispersion=gd3 int=grid=ultrafine rm062x scf=(save,xqc)temperature=373.15 299.2286609999998 0 1 AuxInfo=1/0/N:7,5,6,26,27,3,4,11,12,2,1;18,16,17,14,15,13,39,41,8,9/E:(2,3)(4,5)(6,7)(8,9);(2,3)(4,5)(7,8)/CRV:1.3,2.3,3.3,6.3,7.3,10.3,11.4;1.3,2.3,3.3,4.3,5.3,6.3,9.1/rA:42P4C3C3C3C3C3C3O1SiHCCC3C3C3C3C3C3HHHHHHHCCHHHHHHHHHHHOHOH/rB:s1;s2;s2;s3;s4;s5s6;;s8;s1;s1;s1;s9;s13;s13;s14;s15;s16s17;s14;s15;s16;s17;s18;s12;s12;s11;s12s26;s7;s3;s4;s26;s26;s27;s11;s11;s5;s6;s27;s9;s39;s9;s41;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3229.inp" -scrdir="/scratch/" nprocshared=12 mem=23GB chk=T9a_Catphensil_m062xdef2tzvp_373tol.chk #p opt=(calcfc,ts,noeigentest,maxcyc=300,cartesian) scrf=(solvent=tolu 1/5=1,6=300,10=4,11=1,14=-1,18=10,26=4,38=1,40=2,57=2,112=373150/1,3 2/12=2,15=1,17=6,18=5,29=2,40=1/2 3/5=44,7=101,11=2,16=1,25=1,30=1,70=32203,71=2,72=13,74=-55,75=-5,116=1,124=31,140=1/1,2,3 4//1 5/5=2,8=3,13=1,36=1,38=5,53=13/2,8 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10 10/6=1,13=1,31=1/2 6/7=2,8=2,9=2,10=2,28=1,40=1,73=1/1,7 7/7=1,10=1,18=20,25=1,30=1/1,2,3,16 1/5=1,6=300,10=4,11=1,14=-1,18=10,26=4/3(2) 2/15=1,29=1/2 99/12=1/99 2/15=1,29=1/2 3/5=44,7=101,11=2,16=1,25=1,30=1,70=32205,71=1,72=13,74=-55,75=-5,116=1,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,36=1,38=5,53=13/2,8 7/7=1,30=1/1,2,3,16 1/5=1,6=300,11=1,14=-1,18=10,26=4/3(-5) 2/15=1,29=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1,40=1,73=1/1,7 99/9=1,12=1/99 Title Card Required 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 31 12 12 12 12 12 12 16 28 1 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 12 12 1 1 1 1 1 1 1 1 1 1 1 16 1 16 1 30.9737634 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 15.9949146 27.9769284 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0 0 1 1 1 1 1 1 1 1 1 1 1 0 1 0 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-06 252 252 0.10000e-02 0.10000e-05 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43614 LenP2D= 93836. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.30D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Search for a saddle point. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000006 0.001770 0.000594 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.476230e-09 Optimization completed. -- Stationary point found. 1 Grimme-D3 -0.0030203499 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion Toluene 2.196300 2.131890 0.000000 1.795165 0.000000 2.787245 1.394207 0.000000 2.745623 1.395234 2.421005 0.000000 4.071632 2.404116 1.386035 2.787707 0.000000 4.042280 2.401709 2.781132 1.387473 2.408062 0.000000 4.565802 2.771155 2.403294 2.407132 1.389238 1.387876 0.000000 2.750306 3.441594 4.830231 3.135176 5.722210 4.393761 5.542265 0.000000 4.167045 4.621707 5.994458 3.998295 6.712877 5.020435 6.299369 1.571101 0.000000 1.416374 2.619578 3.843017 3.005887 4.978608 4.366774 5.188039 1.754003 2.956407 0.000000 1.820710 2.997443 3.833597 3.730038 5.030133 4.953050 5.496445 3.182342 4.750362 2.636054 0.000000 1.822445 2.993813 3.253261 4.268557 4.627082 5.384692 5.530965 4.408235 5.748800 2.795508 2.721913 0.000000 5.001144 4.766522 5.993878 3.722352 6.339632 4.267391 5.596348 2.905023 1.886733 4.018408 5.849433 6.651206 0.000000 5.969909 5.534148 6.700901 4.298943 6.852550 4.544755 5.901479 3.816256 2.884396 5.144457 6.575644 7.713971 1.397374 0.000000 5.124580 4.664006 5.711852 3.691507 5.939917 4.043010 5.208031 3.649696 2.861140 4.213448 6.333170 6.587621 1.398917 2.388704 0.000000 6.871721 6.122108 7.109507 4.785055 6.996202 4.627776 5.863279 5.030473 4.185677 6.172285 7.596468 8.575086 2.432187 1.390280 2.767064 0.000000 6.147515 5.344442 6.181305 4.245303 6.100705 4.134371 5.161721 4.904553 4.169685 5.416498 7.386128 7.572107 2.434230 2.770410 1.389001 2.400803 0.000000 6.951545 6.038434 6.870538 4.762402 6.638790 4.431521 5.502781 5.485222 4.699983 6.290049 7.962578 8.513183 2.815218 2.406960 2.404565 1.388710 1.389191 0.000000 6.255709 5.979993 7.202298 4.790812 7.423711 5.131454 6.506831 3.888305 2.999618 5.444596 6.570231 8.045525 2.143816 1.084197 3.373598 2.143368 3.854543 3.386092 0.000000 4.726608 4.456176 5.465105 3.774481 5.845796 4.311823 5.339502 3.592234 2.963098 3.749090 6.128390 5.990720 2.148777 3.376167 1.085606 3.852600 2.139369 3.383111 4.275469 0.000000 7.721674 6.917793 7.861351 5.544165 7.651913 5.256307 6.439500 5.844800 5.032092 7.088059 8.293877 9.462475 3.409760 2.148604 3.850604 1.083562 3.383634 2.145509 2.467478 4.936134 0.000000 6.540979 5.650623 6.306630 4.693134 6.132736 4.460936 5.258494 5.649181 5.007430 5.882355 7.945696 7.786401 3.411782 3.853907 2.147953 3.384119 1.083514 2.146856 4.938032 2.461528 4.280472 0.000000 7.845370 6.783150 7.470886 5.507271 7.059847 4.944229 5.843677 6.530995 5.783050 7.267649 8.882232 9.359584 3.898453 3.390201 3.387832 2.148616 2.148522 1.083241 4.281395 4.277504 2.474328 2.475444 0.000000 2.378314 3.813469 4.230128 4.959316 5.589275 6.155553 6.419436 4.499925 5.708193 2.843585 3.235106 1.091989 6.795361 7.960108 6.735927 8.903434 7.821941 8.843770 8.281751 6.032171 9.835517 8.028312 9.736302 0.000000 2.461309 3.043562 2.913198 4.372805 4.184547 5.298050 5.222571 5.078767 6.317521 3.411982 3.635237 1.088168 6.978391 8.057308 6.705209 8.780528 7.552002 8.554051 8.508086 6.053580 9.690266 7.621798 9.319597 1.759866 0.000000 2.665000 4.022112 4.515932 5.031303 5.806620 6.214855 6.543625 4.466469 5.994024 3.569183 1.536420 2.459551 7.223541 8.043359 7.615237 9.079083 8.699612 9.379021 8.049200 7.265121 9.807807 9.171844 10.295771 2.815469 3.438856 0.000000 2.650226 3.735214 3.823490 5.011875 5.139744 6.071592 6.125472 5.133431 6.624886 3.813413 2.475489 1.536145 7.635719 8.556979 7.755617 9.458866 8.736368 9.542195 8.741686 7.280344 10.254901 9.037782 10.388795 2.172408 2.225662 1.531575 0.000000 5.648333 3.853716 3.382637 3.387002 2.143713 2.144686 1.082569 6.501277 7.142237 6.238365 6.533934 6.573118 6.232663 6.375344 5.777287 6.110619 5.481393 5.659229 7.006769 6.003224 6.569017 5.488472 5.802870 7.469021 6.202366 7.577253 7.134866 0.000000 2.946775 2.160755 1.083124 3.407143 2.137119 3.864206 3.381014 5.402704 6.664326 4.167438 3.890874 2.767822 6.862517 7.655689 6.573437 8.131906 7.116947 7.883884 8.130336 6.205301 8.907609 7.191293 8.498613 3.791201 2.254913 4.192096 3.194943 4.270887 0.000000 2.844238 2.144035 3.396276 1.084514 3.872016 2.162106 3.399046 2.245225 2.974626 2.644772 3.674758 4.580787 2.806199 3.422256 3.080563 4.139700 3.861000 4.330633 3.838424 3.278439 4.932144 4.509078 5.214116 5.097859 4.875650 5.098592 5.345142 4.295059 4.294604 0.000000 3.623242 4.765648 5.138720 5.720222 6.331893 6.811595 7.076747 5.253084 6.789248 4.562053 2.177950 3.431282 8.011162 8.713610 8.489832 9.742191 9.541009 10.124651 8.627292 8.217413 10.394666 10.054126 11.024082 3.836594 4.317770 1.089334 2.184849 8.060392 4.785746 5.811827 0.000000 3.073334 4.694161 5.321909 5.640490 6.660101 6.916870 7.355242 4.494939 5.912323 3.605272 2.162456 2.761880 7.346148 8.249873 7.774238 9.377786 8.959469 9.700392 8.226162 7.350481 10.143554 9.443256 10.667715 2.677765 3.817191 1.092181 2.155906 8.414899 5.002338 5.555037 1.759899 0.000000 2.996177 3.558429 3.333405 4.852379 4.518001 5.725872 5.588887 5.562440 7.081204 4.344619 2.781697 2.166806 7.890176 8.705169 7.974225 9.497319 8.828337 9.555377 8.908073 7.583240 10.239456 9.107308 10.332603 3.064266 2.489937 2.158578 1.093297 6.532426 2.626854 5.361195 2.471434 3.053753 0.000000 2.394840 2.902867 3.569061 3.524384 4.584355 4.551391 5.000131 3.676195 5.213826 3.364572 1.090885 3.358320 6.059262 6.602085 6.559833 7.509499 7.471911 7.908742 6.569555 6.491988 8.113436 8.048988 8.761009 4.085345 4.088722 2.189389 2.928479 5.972619 3.726671 3.622441 2.429521 3.056267 2.818392 0.000000 2.395165 3.618863 4.669680 4.030891 5.799364 5.302507 6.064612 2.638122 4.132295 2.632329 1.088335 3.534998 5.436098 6.109051 6.123282 7.248931 7.260577 7.764637 5.969308 5.995352 7.913069 7.930044 8.739040 3.810021 4.500874 2.229483 3.423024 7.086895 4.862393 3.675635 2.745226 2.437045 3.845719 1.768802 0.000000 4.927401 3.384858 2.140375 3.869823 1.082115 3.389400 2.148389 6.769685 7.780679 5.923939 5.823648 5.180990 7.389220 7.886441 6.919264 7.952461 6.989687 7.520713 8.472264 6.789531 8.574930 6.917100 7.848388 6.165696 4.591282 6.416587 5.578137 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2.44943 2.45978 2.46463 2.46953 2.47931 2.49116 2.50528 2.51077 2.52125 2.52846 2.54235 2.54768 2.55800 2.55986 2.56882 2.57658 2.59187 2.59915 2.60313 2.61207 2.61304 2.62685 2.63337 2.63733 2.64183 2.64225 2.64720 2.64980 2.65604 2.66318 2.66756 2.67609 2.68161 2.69165 2.69215 2.69677 2.70014 2.70924 2.71193 2.71588 2.72192 2.72609 2.73511 2.74306 2.74535 2.75125 2.75244 2.76334 2.77161 2.77283 2.78642 2.79414 2.79740 2.80126 2.80669 2.81921 2.82896 2.83148 2.83957 2.84753 2.85210 2.85439 2.85983 2.86999 2.87834 2.88388 2.88744 2.89561 2.89928 2.90954 2.91462 2.92313 2.92747 2.94008 2.94504 2.96073 2.96264 2.97780 2.98907 2.99808 3.00497 3.00936 3.01683 3.03497 3.05385 3.05607 3.06789 3.07834 3.08496 3.08603 3.09624 3.10434 3.11061 3.11258 3.12299 3.12650 3.13135 3.13826 3.14469 3.15142 3.16417 3.16671 3.16939 3.17418 3.17847 3.18344 3.19006 3.19543 3.20448 3.20762 3.22039 3.22812 3.24055 3.25331 3.25870 3.26715 3.26745 3.28122 3.28649 3.29041 3.29636 3.29908 3.30677 3.31244 3.31648 3.32298 3.33073 3.34811 3.35189 3.36878 3.37046 3.37479 3.38264 3.38687 3.40117 3.40423 3.40811 3.41216 3.41397 3.42200 3.43743 3.43825 3.44433 3.44526 3.45146 3.46590 3.47103 3.47479 3.48721 3.49294 3.49932 3.50170 3.50955 3.51998 3.53034 3.53183 3.53596 3.54616 3.55362 3.56058 3.56980 3.57502 3.58081 3.58720 3.59230 3.59981 3.62652 3.63119 3.64570 3.66549 3.67578 3.68364 3.70280 3.71088 3.71829 3.73509 3.74637 3.76122 3.76350 3.76510 3.81441 3.82823 3.84677 3.86229 3.89538 3.90581 3.91336 3.92447 3.93222 3.94865 3.95202 3.96458 3.97715 3.98562 4.01247 4.03289 4.03776 4.05207 4.05925 4.06572 4.07962 4.10276 4.10794 4.12423 4.13433 4.14117 4.14620 4.15690 4.15922 4.16340 4.18128 4.18440 4.18760 4.19292 4.20385 4.21850 4.23932 4.24650 4.24841 4.26032 4.26919 4.27140 4.29996 4.30628 4.31264 4.34098 4.34619 4.35993 4.37401 4.39406 4.40961 4.51808 4.54122 4.56742 4.56908 4.59182 4.59595 4.60681 4.61804 4.62470 4.63890 4.64319 4.65720 4.66661 4.73867 4.80811 4.82093 4.83213 4.84600 4.85527 4.87016 4.89204 4.90806 5.11764 5.12105 5.12541 5.13997 5.17409 5.19102 5.21363 5.23389 5.23903 5.24362 5.24716 5.25527 5.26828 5.27773 5.28926 5.31002 5.31431 5.32726 5.33864 5.34776 5.37418 5.39049 5.43216 5.46696 5.47963 5.49379 5.50159 5.51717 5.52559 5.58162 5.61175 6.22640 6.26689 6.40562 6.45418 6.50471 6.54752 6.60889 6.62272 6.63850 6.70687 6.72900 6.73481 6.75646 6.82507 6.97042 7.00074 7.06688 7.09985 7.22480 7.28733 7.71461 7.87161 8.03863 12.38069 16.02700 22.10667 22.20456 22.44618 22.49711 22.59339 22.63222 22.69462 22.70841 22.72654 22.74040 22.79632 22.83586 22.85062 22.86378 23.21586 23.22348 43.78352 43.79140 43.93750 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 P C C C C C C O Si H C C C C C C C C H H H H H H H C C H H H H H H H H H H H O H O H 0.386696 -0.037567 -0.163561 -0.170765 -0.177787 -0.178079 -0.125643 -0.769170 0.720239 0.229516 -0.366163 -0.449154 -0.186431 -0.139331 -0.146602 -0.171500 -0.169867 -0.150491 0.151790 0.159339 0.143063 0.142307 0.145737 0.207964 0.205923 -0.272310 -0.267762 0.161366 0.177093 0.252396 0.162234 0.173187 0.172074 0.189882 0.207123 0.159619 0.181620 0.164673 -0.594999 0.319389 -0.602368 0.326319 0.00000 10.7764 -2.9977 1.0910 11.2387 -167.5788 -138.0695 -124.6818 8.4085 -3.9147 3.5814 -24.1354 5.3738 18.7616 8.4085 -3.9147 3.5814 1016.5441 -182.1722 -362.5373 281.0524 -106.1219 -130.5747 268.9611 -64.1042 -157.9121 -1.3815 -10370.7775 -1536.9721 -3930.6008 1540.8683 1234.7427 1253.0997 -478.7553 1170.5798 -445.3264 -1831.4887 -2142.3850 -1009.2489 -211.9254 462.9209 420.2064 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 299.2286609999998 AuxInfo=1/0/N:7,5,6,26,27,3,4,11,12,2,1;18,16,17,14,15,13,39,41,8,9/E:(2,3)(4,5)(6,7)(8,9);(2,3)(4,5)(7,8)/CRV:1.3,2.3,3.3,6.3,7.3,10.3,11.4;1.3,2.3,3.3,4.3,5.3,6.3,9.1/rA:42P4C3C3C3C3C3C3O1SiHCCC3C3C3C3C3C3HHHHHHHCCHHHHHHHHHHHOHOH/rB:s1;s2;s2;s3;s4;s5s6;;s8;s1;s1;s1;s9;s13;s13;s14;s15;s16s17;s14;s15;s16;s17;s18;s12;s12;s11;s12s26;s7;s3;s4;s26;s26;s27;s11;s11;s5;s6;s27;s9;s39;s9;s41;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.794203 0.000000 2.785308 1.394217 0.000000 2.745150 1.395162 2.421432 0.000000 4.069749 2.403868 1.385917 2.788197 0.000000 4.041327 2.401220 2.781160 1.387482 2.408292 0.000000 4.564135 2.770515 2.403096 2.407201 1.389328 1.387842 0.000000 2.755783 3.445244 4.833501 3.137010 5.724707 4.394899 5.543722 0.000000 4.157799 4.625672 6.003722 4.006044 6.728643 5.037138 6.318231 1.570734 0.000000 1.414842 2.617927 3.848103 2.996908 4.982817 4.361298 5.187715 1.765943 2.940548 0.000000 1.818649 3.000683 3.819200 3.749378 5.019758 4.967459 5.498375 3.174960 4.740874 2.629032 0.000000 1.824814 3.005252 3.274856 4.273582 4.647326 5.393070 5.545479 4.409691 5.724101 2.785737 2.724105 0.000000 4.998582 4.782323 6.020612 3.741036 6.377028 4.302526 5.637554 2.905313 1.887008 4.000566 5.859756 6.634017 0.000000 5.930589 5.497336 6.669050 4.261303 6.825963 4.516446 5.877601 3.782001 2.882279 5.099420 6.553935 7.668404 1.397696 0.000000 5.171262 4.750889 5.820747 3.782084 6.068276 4.161852 5.340546 3.687187 2.864088 4.231795 6.389460 6.612152 1.398736 2.388724 0.000000 6.842587 6.098346 7.093100 4.759915 6.986819 4.613368 5.856139 5.005776 4.184275 6.133454 7.590247 8.539062 2.432371 1.389994 2.767252 0.000000 6.191961 5.430835 6.297082 4.333423 6.243945 4.264579 5.313451 4.934015 4.172104 5.429389 7.447200 7.598952 2.434259 2.770220 1.389316 2.400763 0.000000 6.959565 6.069914 6.921715 4.793982 6.709100 4.492560 5.579926 5.487914 4.700570 6.276085 7.994283 8.509684 2.815374 2.406852 2.404747 1.388945 1.388943 0.000000 6.187823 5.903352 7.123019 4.713892 7.343961 5.055505 6.429642 3.828211 2.996831 5.381934 6.514376 7.976431 2.145001 1.084408 3.374241 2.142418 3.854547 3.385682 0.000000 4.813737 4.595708 5.632374 3.910404 6.032490 4.473638 5.523328 3.658126 2.966893 3.802675 6.212378 6.048909 2.147868 3.375726 1.085443 3.852630 2.140206 3.383494 4.275696 0.000000 7.673793 6.865822 7.809932 5.490480 7.601093 5.202791 6.388498 5.806207 5.029881 7.037044 8.269423 9.410752 3.410032 2.148474 3.850810 1.083583 3.383547 2.145681 2.466142 4.936178 0.000000 6.613093 5.778060 6.477124 4.817170 6.341589 4.639355 5.474980 5.693869 5.010810 5.914350 8.031670 7.840389 3.411827 3.853772 2.148250 3.384129 1.083570 2.146601 4.938092 2.462799 4.280401 0.000000 7.856244 6.818256 7.528495 5.540798 7.139278 5.009095 5.929933 6.534231 5.783661 7.255000 8.919307 9.360308 3.898600 3.389991 3.388104 2.148705 2.148436 1.083235 4.280627 4.278177 2.474302 2.475321 0.000000 2.381706 3.800340 4.227562 4.933410 5.580173 6.128435 6.399185 4.500668 5.661813 2.822583 3.278299 1.091810 6.735296 7.884359 6.690823 8.826335 7.772405 8.778418 8.200433 6.006927 9.750912 7.990738 9.670596 0.000000 2.460793 3.038830 2.911090 4.365972 4.180979 5.290962 5.216580 5.098113 6.321419 3.427345 3.614290 1.088116 6.984633 8.023894 6.762508 8.753658 7.607190 8.566795 8.446477 6.157763 9.641258 7.711668 9.334536 1.758633 0.000000 2.655092 4.055745 4.562302 5.065321 5.862577 6.260444 6.598816 4.408903 5.916274 3.513574 1.534974 2.463659 7.185040 7.987393 7.623495 9.048010 8.725960 9.385453 7.961492 7.292474 9.765554 9.225683 10.314526 2.847678 3.434344 0.000000 2.658232 3.798322 3.908144 5.072557 5.233858 6.147636 6.215584 5.113362 6.583214 3.785739 2.469541 1.536936 7.632221 8.531768 7.804423 9.458726 8.803964 9.584593 8.682314 7.353245 10.240599 9.137872 10.444085 2.176082 2.222633 1.531418 0.000000 5.646660 3.853074 3.382426 3.386990 2.143719 2.144567 1.082567 6.502360 7.164468 6.238381 6.535662 6.588160 6.279423 6.357059 5.916195 6.110282 5.647245 5.750255 6.932667 6.190530 6.520761 5.725783 5.907354 7.447521 6.196380 7.636628 7.229658 0.000000 2.944202 2.160753 1.083230 3.407462 2.137339 3.864346 3.381138 5.406003 6.670954 4.176075 3.862481 2.796527 6.886745 7.623521 6.677329 8.115398 7.228228 7.933175 8.051106 6.367565 8.856894 7.357402 8.555077 3.804276 2.258025 4.234038 3.278768 4.271071 0.000000 2.844538 2.144221 3.396771 1.084676 3.872639 2.162494 3.399380 2.246024 2.976017 2.628448 3.705291 4.579608 2.809651 3.377960 3.138737 4.106587 3.910892 4.339138 3.764703 3.370798 4.879480 4.581543 5.223586 5.067789 4.869109 5.118655 5.387765 4.295332 4.294872 0.000000 3.624128 4.827424 5.214547 5.790570 6.426743 6.900855 7.176945 5.198070 6.717222 4.513609 2.177120 3.435567 7.994386 8.683174 8.524828 9.745283 9.602840 10.170202 8.558886 8.266424 10.387755 10.145880 11.086927 3.863397 4.311901 1.089412 2.185701 8.168535 4.848131 5.865280 0.000000 3.034456 4.687063 5.341833 5.619208 6.684721 6.907692 7.365907 4.379701 5.759834 3.498662 2.162128 2.764574 7.226066 8.120907 7.689911 9.269304 8.891450 9.619152 8.076450 7.280386 10.029554 9.397493 10.597367 2.714553 3.822866 1.092445 2.157579 8.429467 5.035721 5.512431 1.760269 0.000000 3.028367 3.669982 3.463929 4.971938 4.664336 5.865888 5.739867 5.580689 7.092241 4.353525 2.771528 2.166401 7.953852 8.742230 8.103246 9.567292 8.983165 9.679942 8.899733 7.738480 10.290765 9.302011 10.473901 3.062015 2.471421 2.158120 1.093277 6.688549 2.737795 5.461740 2.473634 3.055142 0.000000 2.393835 2.917569 3.528584 3.594733 4.558905 4.610582 5.018220 3.732039 5.282205 3.387814 1.091272 3.321607 6.155792 6.668162 6.699474 7.591856 7.618662 8.029105 6.598033 6.651432 8.175699 8.217396 8.886252 4.091130 4.012316 2.185198 2.891166 5.990879 3.641918 3.726055 2.439708 3.060533 2.767638 0.000000 2.393650 3.585360 4.624212 3.997122 5.745560 5.257379 6.010871 2.605061 4.103688 2.632987 1.088380 3.562734 5.408767 6.042622 6.138644 7.191769 7.272392 7.743261 5.870150 6.043847 7.835818 7.965103 8.719520 3.895040 4.507148 2.231247 3.428780 7.029729 4.819465 3.655242 2.730644 2.452300 3.837177 1.772552 0.000000 4.925451 3.384736 2.140389 3.870298 1.082101 3.389569 2.148481 6.772241 7.797956 5.930680 5.806402 5.204716 7.430030 7.862179 7.053564 7.946706 7.142574 7.599022 8.391968 6.983635 8.525254 7.141788 7.938342 6.162543 4.589613 6.476649 5.677650 2.471923 2.455113 4.954724 6.965257 7.346514 4.980080 5.293898 6.619273 0.000000 4.881849 3.380343 3.863485 2.136820 3.391029 1.082338 2.148926 4.679035 5.035959 4.981025 5.725213 6.355331 3.969081 3.896348 3.874783 3.760642 3.738022 3.679993 4.462947 4.425643 4.246150 4.208101 4.117052 7.026122 6.304824 7.107698 7.122479 2.476384 4.946675 2.484621 7.730228 7.703498 6.878484 5.373348 5.852115 4.286413 0.000000 3.630706 4.813562 4.816779 6.114437 6.117131 7.178319 7.180461 6.014204 7.434112 4.621202 3.441222 2.178957 8.564034 9.521350 8.694896 10.469370 9.719014 10.561700 9.676370 8.163256 11.275818 10.004102 11.425179 2.442300 2.683448 2.188886 1.089441 8.174646 4.052507 6.424177 2.599334 2.475888 1.761692 3.903402 4.307009 6.452265 8.168300 0.000000 4.634798 5.364161 6.664362 5.000528 7.496483 6.072391 7.238632 2.658666 1.664484 3.227953 5.492782 5.825671 2.836545 4.073560 3.210468 5.212337 4.566756 5.416298 4.376887 2.814751 6.156864 5.161853 6.460955 5.472796 6.374117 6.371157 6.873273 8.110903 7.188123 4.127586 7.286878 5.997215 7.552445 6.241692 4.961256 8.514529 6.169474 7.561098 0.000000 5.587440 6.238495 7.529009 5.771704 8.291644 6.744015 7.944652 3.509595 2.244299 4.183412 6.429206 6.760147 3.056226 4.173673 3.386676 5.236566 4.631399 5.429020 4.477246 3.069790 6.147475 5.209980 6.436419 6.368231 7.279718 7.307196 7.823816 8.759450 8.085818 4.870174 8.208057 6.896005 8.511175 7.162649 5.851074 9.311253 6.725772 8.490950 0.959835 0.000000 5.471535 6.001413 7.389813 5.299270 8.075173 6.230418 7.569634 2.720182 1.662752 4.345694 5.609778 7.054418 2.785018 3.131608 4.046497 4.496490 5.179155 5.364272 2.712120 4.373526 5.084289 6.133495 6.409168 6.975391 7.764802 6.772355 7.698991 8.354495 8.067508 4.220416 7.409611 6.542916 8.216294 6.092497 4.737240 9.154579 6.067525 8.531261 2.694498 2.834959 0.000000 5.424124 6.124303 7.506619 5.552491 8.274595 6.564116 7.863031 2.774845 2.222527 4.405403 5.261824 6.961313 3.592324 3.882647 4.863508 5.256655 6.021398 6.187026 3.318304 5.136248 5.771850 6.977134 7.229141 6.888660 7.767969 6.355575 7.428961 8.690189 8.114637 4.507326 6.893831 6.091452 7.962723 5.753962 4.288596 9.341630 6.486427 8.232808 3.236212 3.496087 0.959689 0.000000 0.3523954 0.1849931 0.1356661 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 882 883 883 883 883 MxSgAt= 42 MxSgA2= 42. def2TZVP (5D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F Grimme-D3 -0.0030189115 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion Toluene 2.196300 2.131890 def2TZVP (5D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F Grimme-D3 -0.0030195302 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion Toluene 2.196300 2.131890 def2TZVP (5D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F Grimme-D3 -0.0030177053 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion Toluene 2.196300 2.131890 def2TZVP (5D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F Grimme-D3 -0.0030175219 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion Toluene 2.196300 2.131890 def2TZVP (5D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F Grimme-D3 -0.0030225845 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion Toluene 2.196300 2.131890 def2TZVP (5D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F Grimme-D3 -0.0030191702 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion Toluene 2.196300 2.131890 def2TZVP (5D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F Grimme-D3 -0.0030190291 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion Toluene 2.196300 2.131890 def2TZVP (5D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F Grimme-D3 -0.0030156379 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion Toluene 2.196300 2.131890 def2TZVP (5D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F Grimme-D3 -0.0030151990 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion Toluene 2.196300 2.131890 def2TZVP (5D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F Grimme-D3 -0.0030126565 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion Toluene 2.196300 2.131890 def2TZVP (5D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F Grimme-D3 -0.0030113792 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion Toluene 2.196300 2.131890 def2TZVP (5D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F Grimme-D3 -0.0030082914 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion Toluene 2.196300 2.131890 def2TZVP (5D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F Grimme-D3 -0.0030115019 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion Toluene 2.196300 2.131890 def2TZVP (5D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F Grimme-D3 -0.0030160713 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion Toluene 2.196300 2.131890 def2TZVP (5D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F Grimme-D3 -0.0030160626 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion Toluene 2.196300 2.131890 def2TZVP (5D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F Grimme-D3 -0.0030175338 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion Toluene 2.196300 2.131890 def2TZVP (5D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F Grimme-D3 -0.0030169505 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion Toluene 2.196300 2.131890 def2TZVP (5D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F Grimme-D3 -0.0030179202 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion Toluene 2.196300 2.131890 def2TZVP (5D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F Grimme-D3 -0.0030177433 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion Toluene 2.196300 2.131890 def2TZVP (5D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F Grimme-D3 -0.0030180875 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion Toluene 2.196300 2.131890 def2TZVP (5D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F Grimme-D3 -0.0030180534 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion Toluene 2.196300 2.131890 def2TZVP (5D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F Grimme-D3 -0.0030179288 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion Toluene 2.196300 2.131890 def2TZVP (5D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F Grimme-D3 -0.0030179055 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion Toluene 2.196300 2.131890 def2TZVP (5D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F Grimme-D3 -0.0030176698 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion Toluene 2.196300 2.131890 def2TZVP (5D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F Grimme-D3 -0.0030196020 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion Toluene 2.196300 2.131890 def2TZVP (5D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F Grimme-D3 -0.0030181403 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion Toluene 2.196300 2.131890 def2TZVP (5D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F Grimme-D3 -0.0030180586 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion Toluene 2.196300 2.131890 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43573 LenP2D= 93681. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.28D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 884 884 884 884 884 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1478.18294377048 -1478.54495005974 -0.362006289254 -1478.94568706807 -0.400737008331 -1478.97462284571 -0.028935777640 -1478.98071798513 -0.006095139426 -1478.98090905583 -0.000191070695 -1478.98092881209 -0.000019756265 -1478.98093003166 -0.000001219565 -1478.98093019391 -0.000000162248 -1478.98093022211 -0.000000028201 -1478.98093022441 -0.000000002304 -1478.98093022469 -0.000000000280 -1478.98093022471 -0.000000000020 -1478.98093022 13 1.473740471269e+03 -7.418909631440e+03 2.496892938843e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.1963, EpsInf= 2.1319) Direct CPHF calculation. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 3087006531 using IRadAn= 1. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 129 IRICut= 322 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= 129 NMatS0= 129 NMatT0= 0 NMatD0= 129 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 123 vectors produced by pass 0 Test12= 5.98D-14 1.00D-09 XBig12= 1.11D-01 1.12D-01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 5.98D-14 1.00D-09 XBig12= 1.48D-02 3.60D-02. 123 vectors produced by pass 2 Test12= 5.98D-14 1.00D-09 XBig12= 2.77D-04 2.77D-03. 123 vectors produced by pass 3 Test12= 5.98D-14 1.00D-09 XBig12= 2.58D-06 1.95D-04. 123 vectors produced by pass 4 Test12= 5.98D-14 1.00D-09 XBig12= 2.29D-08 1.24D-05. 123 vectors produced by pass 5 Test12= 5.98D-14 1.00D-09 XBig12= 1.55D-10 1.26D-06. 109 vectors produced by pass 6 Test12= 5.98D-14 1.00D-09 XBig12= 8.16D-13 9.42D-08. 28 vectors produced by pass 7 Test12= 5.98D-14 1.00D-09 XBig12= 3.39D-15 3.84D-09. 26 vectors produced by pass 8 Test12= 5.98D-14 1.00D-09 XBig12= 2.91D-15 4.91D-09. 19 vectors produced by pass 9 Test12= 5.98D-14 1.00D-09 XBig12= 4.23D-15 7.33D-09. 17 vectors produced by pass 10 Test12= 5.98D-14 1.00D-09 XBig12= 5.39D-15 5.32D-09. 12 vectors produced by pass 11 Test12= 5.98D-14 1.00D-09 XBig12= 3.37D-15 4.65D-09. 11 vectors produced by pass 12 Test12= 5.98D-14 1.00D-09 XBig12= 4.38D-15 5.05D-09. 11 vectors produced by pass 13 Test12= 5.98D-14 1.00D-09 XBig12= 6.45D-15 6.54D-09. 8 vectors produced by pass 14 Test12= 5.98D-14 1.00D-09 XBig12= 5.13D-15 7.16D-09. 8 vectors produced by pass 15 Test12= 5.98D-14 1.00D-09 XBig12= 4.30D-15 4.47D-09. 7 vectors produced by pass 16 Test12= 5.98D-14 1.00D-09 XBig12= 4.18D-15 4.75D-09. 5 vectors produced by pass 17 Test12= 5.98D-14 1.00D-09 XBig12= 3.60D-15 4.55D-09. 3 vectors produced by pass 18 Test12= 5.98D-14 1.00D-09 XBig12= 1.74D-15 2.65D-09. 3 vectors produced by pass 19 Test12= 5.98D-14 1.00D-09 XBig12= 2.39D-15 3.56D-09. 3 vectors produced by pass 20 Test12= 5.98D-14 1.00D-09 XBig12= 2.81D-15 2.52D-09. 3 vectors produced by pass 21 Test12= 5.98D-14 1.00D-09 XBig12= 3.28D-15 2.84D-09. 3 vectors produced by pass 22 Test12= 5.98D-14 1.00D-09 XBig12= 2.19D-15 2.47D-09. 3 vectors produced by pass 23 Test12= 5.98D-14 1.00D-09 XBig12= 2.15D-15 2.97D-09. 3 vectors produced by pass 24 Test12= 5.98D-14 1.00D-09 XBig12= 2.50D-15 3.03D-09. 3 vectors produced by pass 25 Test12= 5.98D-14 1.00D-09 XBig12= 3.19D-15 2.87D-09. 3 vectors produced by pass 26 Test12= 5.98D-14 1.00D-09 XBig12= 2.95D-15 3.24D-09. 3 vectors produced by pass 27 Test12= 5.98D-14 1.00D-09 XBig12= 3.27D-15 3.56D-09. 3 vectors produced by pass 28 Test12= 5.98D-14 1.00D-09 XBig12= 3.19D-15 3.66D-09. 2 vectors produced by pass 29 Test12= 5.98D-14 1.00D-09 XBig12= 1.55D-15 2.23D-09. InvSVY: IOpt=1 It= 1 EMax= 1.05D-15 Solved reduced A of dimension 1034 with 129 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 302.097 16.819 246.005 -16.074 13.676 322.255 4.23976461e+00 -1.17937434e+00 4.29242452e-01 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 15 6 6 6 6 6 6 8 14 1 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 6 6 1 1 1 1 1 1 1 1 1 1 1 8 1 8 1 -0.000024927 -0.000046278 0.000213276 -0.000058650 0.000086056 -0.000041355 -0.000009799 -0.000013992 0.000046937 -0.000039178 0.000020027 0.000001880 0.000022258 -0.000013830 -0.000003073 -0.000042524 -0.000065252 0.000005678 0.000020072 0.000052914 0.000022027 0.000154131 -0.000062715 -0.000030863 0.000083649 0.000131934 -0.000052024 -0.000252786 -0.000023804 -0.000076389 -0.000105391 0.000156650 0.000039392 0.000023786 -0.000170282 -0.000284481 0.000062233 -0.000002354 0.000012649 0.000067643 -0.000090576 0.000084999 0.000039926 0.000020727 -0.000011660 -0.000012677 0.000056937 -0.000035686 -0.000041473 0.000149788 -0.000051695 -0.000119978 0.000018400 0.000017561 -0.000022999 -0.000014182 0.000007234 0.000019393 -0.000052230 0.000002466 -0.000002086 0.000014638 0.000021849 -0.000007666 0.000001525 0.000003631 -0.000007986 0.000003658 -0.000003347 0.000043540 0.000151819 0.000102287 -0.000036815 -0.000132735 0.000049504 -0.000020487 0.000076503 -0.000020910 -0.000023604 -0.000051320 -0.000008791 0.000001555 0.000014091 0.000000074 -0.000034200 -0.000052753 -0.000014999 -0.000027493 0.000052801 -0.000054967 -0.000026154 -0.000005915 -0.000020787 0.000089542 -0.000036593 0.000034221 0.000173842 0.000049383 0.000105849 0.000122770 -0.000027890 -0.000016344 -0.000056140 -0.000108869 0.000076514 -0.000006294 0.000010674 0.000000510 0.000109126 -0.000123981 -0.000017183 -0.000037789 0.000060031 -0.000113005 -0.000012221 0.000000773 0.000009443 -0.000025153 -0.000065052 0.000012065 0.000049346 0.000031245 0.000015666 -0.000028340 0.000000028 -0.000028153 0.000284481 0.000072005 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1478.98100054448 -1478.98102536470 -0.000024820211 -1478.98102661050 -0.000001245801 -1478.98102669413 -0.000000083636 -1478.98102672410 -0.000000029964 -1478.98102672489 -0.000000000794 -1478.98102672520 -0.000000000306 -1478.98102672527 -0.000000000072 -1478.98102673 8 1.473740179795e+03 -7.414883483566e+03 2.494889484986e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) PT752348.900S 2018-02-16T04:00:32.000+01:00 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 11 12 13 14 15 16 17 18 26 27 39 41 P C C C C C C O Si C C C C C C C C C C O O 0.616212 -0.037567 0.013533 0.081631 -0.018168 0.003541 0.035723 -0.769170 0.720239 0.030841 -0.035267 -0.186431 0.012459 0.012737 -0.028437 -0.027560 -0.004754 0.063111 0.068985 -0.275610 -0.276048 0.00000 -10.57311 -10.57200 -10.56805 -10.56399 -10.56028 -10.55961 -10.55805 -10.55722 -10.55315 -10.55138 -10.52503 -10.52281 -10.52233 -10.51967 -10.51830 -10.49672 -6.90674 -5.50494 -5.02264 -5.02204 -5.02121 -3.81755 -3.81679 -3.81565 -1.08854 -1.06642 -0.98500 -0.96761 -0.95716 -0.93751 -0.87438 -0.86103 -0.84264 -0.82187 -0.81719 -0.80498 -0.71470 -0.70447 -0.68429 -0.66462 -0.66057 -0.65777 -0.60925 -0.59294 -0.57937 -0.56773 -0.56432 -0.54718 -0.54093 -0.53504 -0.52138 -0.50539 -0.50244 -0.49906 -0.49223 -0.46862 -0.46573 -0.46099 -0.45738 -0.45106 -0.44623 -0.43495 -0.42954 -0.42398 -0.41953 -0.41798 -0.41486 -0.41091 -0.40072 -0.39366 -0.37664 -0.36526 -0.35399 -0.33092 -0.32868 -0.32459 -0.29967 -0.29483 -0.28950 -0.28084 -0.01654 0.00216 0.03289 0.03865 0.04121 0.04908 0.06792 0.06923 0.07987 0.09096 0.09473 0.10230 0.10277 0.10926 0.11142 0.11542 0.12065 0.12449 0.12759 0.12920 0.13168 0.13917 0.14270 0.15159 0.15947 0.16364 0.17592 0.17782 0.18250 0.18579 0.18961 0.19336 0.20028 0.20330 0.20938 0.21331 0.21377 0.22085 0.22937 0.23285 0.23519 0.24221 0.24357 0.24711 0.24914 0.25320 0.25992 0.26433 0.26597 0.27153 0.27518 0.27671 0.28628 0.29474 0.30463 0.30582 0.31141 0.31503 0.31865 0.32758 0.33074 0.33710 0.33839 0.34087 0.34700 0.34903 0.35081 0.35772 0.36403 0.36686 0.37743 0.38523 0.38848 0.39373 0.39755 0.40011 0.40361 0.40733 0.41337 0.41745 0.42534 0.42609 0.43105 0.43235 0.43711 0.44074 0.44595 0.44693 0.45140 0.45367 0.45859 0.45937 0.46312 0.46620 0.47064 0.47381 0.47537 0.47794 0.48181 0.48473 0.48675 0.49002 0.49366 0.50102 0.50819 0.51557 0.51743 0.52756 0.53227 0.53408 0.53887 0.54298 0.55220 0.55228 0.55870 0.56258 0.57962 0.58427 0.58604 0.58821 0.58987 0.59217 0.60234 0.60492 0.61146 0.62280 0.62690 0.62998 0.63583 0.64106 0.65317 0.66043 0.66697 0.67378 0.68100 0.69021 0.69499 0.70190 0.70975 0.71276 0.71634 0.72314 0.72901 0.73115 0.74131 0.74996 0.75808 0.76491 0.76740 0.76938 0.77673 0.78229 0.78702 0.79145 0.79466 0.80115 0.80721 0.81573 0.81929 0.82261 0.82861 0.83352 0.84170 0.85249 0.85819 0.86302 0.87140 0.88068 0.88499 0.89018 0.90030 0.90688 0.91489 0.92144 0.92499 0.93104 0.93855 0.94093 0.94290 0.95212 0.95613 0.96343 0.96751 0.98124 0.99261 0.99561 1.01170 1.02095 1.02828 1.03545 1.04185 1.04886 1.05575 1.06739 1.08115 1.08593 1.09449 1.09689 1.10338 1.10909 1.11688 1.12603 1.13276 1.13544 1.14053 1.15095 1.15318 1.16217 1.16921 1.17398 1.18535 1.18746 1.19230 1.20575 1.21158 1.21323 1.22965 1.23189 1.23873 1.24500 1.24986 1.26205 1.26382 1.27263 1.28082 1.28559 1.28755 1.29173 1.29910 1.30609 1.30708 1.31364 1.32410 1.33478 1.34621 1.34901 1.36791 1.37030 1.37449 1.37573 1.38742 1.39581 1.42050 1.42495 1.43152 1.43630 1.44502 1.45676 1.47253 1.48019 1.48771 1.49258 1.50440 1.50967 1.51846 1.52982 1.53315 1.53707 1.54561 1.55283 1.55398 1.56240 1.56610 1.57392 1.58364 1.58800 1.59151 1.59803 1.60286 1.60955 1.61377 1.61867 1.62546 1.62994 1.63956 1.64574 1.64794 1.65445 1.66257 1.66968 1.67929 1.68313 1.68871 1.69472 1.70614 1.71983 1.72134 1.73112 1.74048 1.74266 1.74920 1.75095 1.75526 1.76002 1.76574 1.77275 1.77480 1.78613 1.79133 1.79642 1.80391 1.80533 1.81271 1.81651 1.83247 1.84055 1.84787 1.85789 1.86757 1.87135 1.88185 1.89329 1.90256 1.91093 1.91401 1.92271 1.92492 1.93958 1.95743 1.96147 1.96544 1.97411 1.98234 1.98563 1.99205 1.99994 2.00896 2.01183 2.03364 2.05024 2.05909 2.06737 2.07220 2.07917 2.08911 2.09086 2.09659 2.10492 2.11440 2.12068 2.12329 2.13891 2.14216 2.14974 2.16581 2.16795 2.17492 2.18350 2.19631 2.19778 2.21086 2.21903 2.22798 2.23594 2.24271 2.24998 2.26293 2.27224 2.27885 2.29616 2.30187 2.30968 2.31373 2.32012 2.33747 2.34793 2.36398 2.36774 2.38373 2.38984 2.40209 2.40854 2.41013 2.42053 2.42408 2.44206 2.45196 2.45671 2.46324 2.46669 2.47759 2.49105 2.50319 2.50982 2.52382 2.52684 2.54251 2.54866 2.55749 2.56034 2.56595 2.57582 2.59009 2.60036 2.60401 2.60921 2.61149 2.62264 2.63542 2.63667 2.64189 2.64204 2.64655 2.65039 2.65413 2.66261 2.66439 2.67662 2.68189 2.69018 2.69157 2.69646 2.70125 2.70927 2.71229 2.71492 2.72168 2.72416 2.73458 2.74214 2.74344 2.74788 2.75003 2.76054 2.77014 2.77234 2.78152 2.79292 2.79700 2.80114 2.80430 2.81740 2.82807 2.82909 2.83910 2.84360 2.85263 2.85606 2.85852 2.86883 2.87683 2.88401 2.88705 2.89662 2.90074 2.90892 2.91503 2.92341 2.92930 2.94032 2.94287 2.96139 2.96449 2.97978 2.99195 2.99855 3.00759 3.01059 3.01631 3.03378 3.04882 3.05532 3.06912 3.07757 3.08293 3.08577 3.09420 3.10410 3.10884 3.11254 3.11886 3.12711 3.12924 3.13856 3.14478 3.15144 3.16166 3.16436 3.16947 3.17277 3.17991 3.18480 3.18650 3.19485 3.20400 3.20639 3.21827 3.22520 3.23802 3.25192 3.25917 3.26689 3.27112 3.28382 3.28813 3.29167 3.29540 3.30072 3.30829 3.31420 3.31541 3.32401 3.32951 3.34622 3.35262 3.36490 3.37015 3.37427 3.38423 3.38830 3.40293 3.40560 3.41057 3.41446 3.41610 3.42155 3.43475 3.43791 3.44055 3.44568 3.45079 3.46596 3.47146 3.47487 3.48707 3.49182 3.49826 3.50276 3.50595 3.51674 3.52907 3.53277 3.53554 3.54519 3.55458 3.55941 3.56779 3.57470 3.57857 3.58552 3.59008 3.59986 3.62505 3.63099 3.64157 3.66609 3.67528 3.68377 3.70039 3.70987 3.71936 3.73355 3.74731 3.75977 3.76078 3.76554 3.81426 3.82927 3.84608 3.86192 3.89632 3.90463 3.91154 3.92617 3.93253 3.94720 3.94947 3.96277 3.97931 3.98411 4.01034 4.03289 4.03622 4.05165 4.05898 4.06673 4.07739 4.10147 4.10787 4.12393 4.13472 4.14043 4.14455 4.15675 4.15878 4.16315 4.18079 4.18381 4.18669 4.19350 4.20360 4.21669 4.23888 4.24631 4.25048 4.25941 4.26831 4.27016 4.29962 4.31066 4.31553 4.34091 4.34506 4.35698 4.36728 4.39290 4.40679 4.52309 4.54546 4.55767 4.56797 4.59153 4.59512 4.60549 4.61726 4.62462 4.63830 4.64141 4.65674 4.66722 4.74385 4.80613 4.82103 4.83094 4.84572 4.85419 4.87075 4.89208 4.90768 5.11677 5.12089 5.12510 5.14005 5.17362 5.19039 5.21474 5.23563 5.23777 5.24376 5.24623 5.25496 5.26831 5.27794 5.28967 5.30835 5.31440 5.32713 5.33782 5.34626 5.37449 5.39310 5.43254 5.46426 5.47834 5.49317 5.50397 5.51517 5.52438 5.58227 5.61118 6.22641 6.26769 6.40604 6.45235 6.50497 6.54780 6.60817 6.62205 6.63890 6.70753 6.72808 6.73564 6.75676 6.82399 6.97059 6.99875 7.06631 7.10299 7.23077 7.28265 7.71300 7.86566 8.03905 12.37740 16.02574 22.10417 22.20314 22.44108 22.49057 22.59595 22.63212 22.69284 22.70683 22.72626 22.73796 22.79406 22.83267 22.85122 22.86160 23.21417 23.22244 43.78409 43.78962 43.93927 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 P C C C C C C O Si H C C C C C C C C H H H H H H H C C H H H H H H H H H H H O H O H 0.382520 -0.034569 -0.165023 -0.164129 -0.174778 -0.179640 -0.125392 -0.767266 0.715722 0.227241 -0.368011 -0.447813 -0.184413 -0.142946 -0.141626 -0.174297 -0.169306 -0.148819 0.150093 0.159846 0.143100 0.142182 0.145709 0.207700 0.204090 -0.274722 -0.260619 0.161553 0.177065 0.249343 0.161900 0.175230 0.169030 0.189530 0.209297 0.159883 0.180486 0.164550 -0.595780 0.320144 -0.603008 0.325945 0.00000 4.25197348e+00 -1.14792865e+00 4.29063661e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 10.8074 -2.9177 1.0906 11.2474 -167.9124 -137.6217 -124.2605 7.8721 -3.6779 3.0533 -24.6475 5.6432 19.0044 7.8721 -3.6779 3.0533 1020.4542 -176.8382 -363.7526 278.7859 -105.0202 -131.4031 267.1828 -64.1941 -158.8364 -1.2302 -10396.7710 -1549.9987 -3956.1632 1553.0490 1237.9651 1250.9099 -465.9661 1170.7942 -449.0328 -1824.4596 -2131.3717 -1013.5182 -210.4390 459.4531 415.0982 0 -1478.9810267 2.546E-9 5.753E-6 -18.3248413,4.1955588,14.1292825,5.85272,-2.7344053,2.2700781 C01 [X(C16H21O3P1Si1)] 4.2519735 -1.1479287 0.4290637 @ -0.000002101 -0.000007260 -0.000001872 -0.000000920 0.000002228 0.000000008 0.000002192 0.000005290 -0.000000375 0.000003215 0.000004711 0.000000651 0.000002048 0.000010598 -0.000001612 0.000003299 0.000009875 -0.000000044 0.000006429 0.000012913 -0.000000707 -0.000010872 -0.000000307 0.000001348 -0.000005511 -0.000008134 -0.000008092 -0.000000226 -0.000002675 -0.000000593 -0.000002433 -0.000008435 0.000004879 -0.000002655 -0.000006685 -0.000005366 -0.000001894 0.000004813 0.000007894 0.000005396 0.000007511 0.000000681 -0.000002869 -0.000004060 -0.000007854 0.000007100 0.000016234 0.000005555 -0.000002627 0.000002752 -0.000002838 0.000004979 0.000006957 -0.000010942 0.000005713 0.000009857 0.000006188 -0.000006520 -0.000005950 -0.000000263 0.000008076 0.000009957 -0.000001284 -0.000003655 -0.000004724 -0.000007510 0.000002968 0.000004668 -0.000004700 -0.000001115 -0.000005712 -0.000002159 -0.000001068 -0.000001343 -0.000003783 -0.000005778 -0.000010562 0.000003682 -0.000002462 -0.000008236 -0.000000314 0.000002818 0.000006946 -0.000000883 -0.000001126 0.000001245 -0.000000525 0.000000754 0.000000876 0.000001158 -0.000002499 -0.000003462 0.000003760 -0.000001075 -0.000007505 0.000003613 -0.000001829 -0.000000470 -0.000001454 -0.000000464 0.000001246 -0.000000307 0.000002676 -0.000003162 0.000004832 0.000001427 0.000005236 -0.000000993 0.000004085 0.000004799 0.000000419 -0.000004289 -0.000004917 0.000000921 -0.000000723 -0.000027963 0.000005322 -0.000006738 -0.000001487 -0.000003506 0.000008581 -0.000002571 0.000012406 -0.000000308 -0.000003091 0.000004660 299.2286609999998 AuxInfo=1/0/N:7,5,6,26,27,3,4,11,12,2,1;18,16,17,14,15,13,39,41,8,9/E:(2,3)(4,5)(6,7)(8,9);(2,3)(4,5)(7,8)/CRV:1.3,2.3,3.3,6.3,7.3,10.3,11.4;1.3,2.3,3.3,4.3,5.3,6.3,9.1/rA:42P4C3C3C3C3C3C3O1SiHCCC3C3C3C3C3C3HHHHHHHCCHHHHHHHHHHHOHOH/rB:s1;s2;s2;s3;s4;s5s6;;s8;s1;s1;s1;s9;s13;s13;s14;s15;s16s17;s14;s15;s16;s17;s18;s12;s12;s11;s12s26;s7;s3;s4;s26;s26;s27;s11;s11;s5;s6;s27;s9;s39;s9;s41;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;