Gaussian 16 GINC-LOCALHOST WILLIAM Coordinates from ORCA-job ts4RE_PdPPh3R1R2R3_f E -113.893879058210 ES64L-G16RevA.03 13-Nov-2025 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 10 10 21 21 90 (5D, 7F) def2SVP 13 13 CS[SG(OS),X(C2H6)] CS[SG(OS),X(C2H6)] RPBE1PBE def2SVP FOpt # opt freq scrf=(solvent=dmso) def2svp em=gd3bj pbe1pbe 72.0858 0 1 AuxInfo=1/0/N:3;7;2;1;4;5;6;8;9;10/rA:10nS0O0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;/rC:1.7087,1.49,-1.2511;.8585,2.8701,-1.6529;3.2875,1.9441,-.5659;3.138,2.5389,.311;3.8322,1.0599,-.3084;3.8413,2.5066,-1.2882;1.9574,.5006,-2.7097;2.5021,-.3836,-2.4523;1.0084,.2276,-3.1216;2.5113,1.0631,-3.4321; /home/william/g16/g16 Output=/home/william/Working/P15_Pd/mech/ts4RE/DMSO/DMSO.log # opt freq scrf=(solvent=dmso) def2svp em=gd3bj pbe1pbe 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,25=1,30=1,70=2201,71=1,72=21,74=-13,124=41/1,2,3 4//1 5/5=2,38=5,53=21/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,70=2205,71=1,72=21,74=-13,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=21/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Coordinates from ORCA-job ts4RE_PdPPh3R1R2R3_f E -113.893879058210 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 1 1 1 3 3 3 7 7 7 2 3 7 4 5 6 8 9 10 1.67 1.78 1.78 1.07 1.07 1.07 1.07 1.07 1.07 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 2 2 3 1 1 1 4 4 5 1 1 1 8 8 9 1 1 1 3 3 3 3 3 3 7 7 7 7 7 7 3 7 7 4 5 6 5 6 6 8 9 10 9 10 10 109.4712 109.4712 109.4713 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 2 2 2 7 7 7 2 2 2 3 3 3 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 7 7 7 7 7 7 4 5 6 4 5 6 8 9 10 8 9 10 60.0001 -179.9999 -59.9999 -179.9999 -59.9999 60.0001 180.0 -60.0 60.0 60.0 180.0 -60.0 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 55 39 A' A" 52 38 A' A" 154 94 178.2750236155 6 2.78e+00 60 F Berny optimization. local minimum Step number 7 out of a maximum of 46 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00423 0.00635 0.06279 0.07454 0.07531 0.07885 0.08846 0.12638 0.13035 0.15305 0.16000 0.16000 0.16000 0.17317 0.21235 0.27758 0.30296 0.37195 0.37230 0.37230 0.37230 0.37380 0.39805 0.53391 -1.38443935e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 2.86193 3.41410 3.41410 2.07501 2.07657 2.07749 2.07657 2.07501 2.07749 1.85082 1.85082 1.70155 1.85607 1.92036 1.89748 1.91953 1.92331 1.94490 1.92036 1.85607 1.89748 1.91953 1.94490 1.92331 1.15735 -3.04761 -0.91325 3.06221 -1.14276 0.99160 3.04761 -1.15735 0.91325 1.14276 -3.06221 -0.99160 0.00002 -0.00005 -0.00005 0.00001 0.00003 0.00003 0.00003 0.00001 0.00003 -0.00000 -0.00000 0.00001 0.00000 0.00006 -0.00003 -0.00001 -0.00000 -0.00002 0.00006 0.00000 -0.00003 -0.00001 -0.00002 -0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00001 -0.00003 -0.00005 -0.00005 0.00002 0.00006 0.00008 0.00006 0.00002 0.00008 -0.00012 -0.00012 -0.00014 0.00013 0.00015 -0.00038 0.00007 0.00003 0.00000 0.00015 0.00013 -0.00038 0.00007 0.00000 0.00003 0.00032 0.00056 0.00041 0.00011 0.00034 0.00020 -0.00056 -0.00032 -0.00041 -0.00034 -0.00011 -0.00020 0.00007 -0.00020 -0.00020 0.00002 0.00004 0.00004 0.00004 0.00002 0.00004 0.00004 0.00004 0.00030 -0.00002 0.00034 0.00003 -0.00006 -0.00012 -0.00016 0.00034 -0.00002 0.00003 -0.00006 -0.00016 -0.00012 -0.00014 -0.00004 -0.00000 0.00001 0.00011 0.00015 0.00004 0.00014 0.00000 -0.00011 -0.00001 -0.00015 0.00004 -0.00025 -0.00025 0.00004 0.00010 0.00012 0.00010 0.00004 0.00012 -0.00009 -0.00009 0.00015 0.00010 0.00049 -0.00034 0.00001 -0.00009 -0.00016 0.00049 0.00010 -0.00034 0.00001 -0.00016 -0.00009 0.00018 0.00051 0.00041 0.00012 0.00045 0.00035 -0.00051 -0.00018 -0.00041 -0.00045 -0.00012 -0.00035 2.86197 3.41385 3.41385 2.07505 2.07667 2.07761 2.07667 2.07505 2.07761 1.85073 1.85073 1.70171 1.85617 1.92085 1.89714 1.91954 1.92322 1.94475 1.92085 1.85617 1.89714 1.91954 1.94475 1.92322 1.15753 -3.04710 -0.91285 3.06233 -1.14231 0.99195 3.04710 -1.15753 0.91285 1.14231 -3.06233 -0.99195 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000060 0.000024 0.000792 0.000308 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.914314e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 1 1 1 3 3 3 7 7 7 2 3 7 4 5 6 8 9 10 1.5145 1.8067 1.8067 1.098 1.0989 1.0994 1.0989 1.098 1.0994 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 2 2 3 1 1 1 4 4 5 1 1 1 8 8 9 1 1 1 3 3 3 3 3 3 7 7 7 7 7 7 3 7 7 4 5 6 5 6 6 8 9 10 9 10 10 106.0443 106.0443 97.4919 106.3448 110.0285 108.7178 109.9809 110.1975 111.4347 110.0285 106.3448 108.7178 109.9809 111.4347 110.1975 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 2 2 2 7 7 7 2 2 2 3 3 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 7 7 7 7 7 4 5 6 4 5 6 8 9 10 8 9 66.3116 -174.6152 -52.3255 175.4515 -65.4752 56.8145 174.6152 -66.3116 52.3255 65.4752 -175.4515 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 72.0858 AuxInfo=1/0/N:3;7;2;1;4;5;6;8;9;10/rA:10nS0O0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;/rC:1.7087,1.49,-1.2511;.8585,2.8701,-1.6529;3.2875,1.9441,-.5659;3.138,2.5389,.311;3.8322,1.0599,-.3084;3.8413,2.5066,-1.2882;1.9574,.5006,-2.7097;2.5021,-.3836,-2.4523;1.0084,.2276,-3.1216;2.5113,1.0631,-3.4321; 0.000000 1.670000 0.000000 1.780000 2.817629 0.000000 2.362844 3.026946 1.070000 0.000000 2.362844 3.731952 1.070000 1.747303 0.000000 2.362844 3.026945 1.070000 1.747303 1.747303 0.000000 1.780000 2.817629 2.906728 3.830522 3.097413 3.097414 0.000000 2.362844 3.731952 3.097413 4.071985 2.906727 3.391481 1.070000 0.000000 2.362844 3.026945 3.830522 4.654030 4.071985 4.071987 1.070000 1.747303 0.000000 2.362844 3.026945 3.097414 4.071987 3.391479 2.906730 1.070000 1.747303 1.747303 0.000000 C2H6OS CS 2 CS 2 CS 2 0 0 0 0 0 0 0 0 0 0 72.0858 AuxInfo=1/0/N:3;7;2;1;4;5;6;8;9;10/rA:10nS0O0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;/rC:-.2597,.2862,0;1.1038,1.2504,0;-.2597,-.7415,1.4534;-.2597,-.1237,2.327;-1.1334,-1.3592,1.4534;.6139,-1.3592,1.4534;-.2597,-.7415,-1.4534;-1.1334,-1.3592,-1.4534;-.2597,-.1237,-2.327;.6139,-1.3592,-1.4534; 6.7733559 6.3460143 3.7373398 -89.09933 -19.15502 -10.26115 -10.26110 -8.09066 -6.03170 -6.03140 -6.02423 -0.95515 -0.81878 -0.75541 -0.62542 -0.48264 -0.47748 -0.47628 -0.44582 -0.42495 -0.39247 -0.33603 -0.26150 -0.22477 0.03735 0.06292 0.07706 0.07841 0.12988 0.13116 0.13245 0.15668 0.16931 0.33152 0.39386 0.40522 0.41637 0.46732 0.49491 0.58420 0.63078 0.65563 0.65815 0.67105 0.67934 0.69356 0.69766 0.71338 0.72597 0.73972 0.74011 0.77559 0.85550 0.90481 1.04552 1.08031 1.09626 1.10641 1.11950 1.20365 1.26618 1.28088 1.34059 1.48951 1.52958 1.52963 1.72955 1.75281 1.77101 1.79942 1.82112 1.91104 1.95525 1.96408 2.00233 2.00996 2.22849 2.25686 2.43226 2.45433 2.45658 2.46510 2.71844 2.72179 2.73320 2.76924 2.77334 2.77975 2.93164 2.95079 2.95443 2.96464 3.13745 1-A'. -3.6252 -5.3615 0.0000 6.4720 -35.3310 -34.9700 -25.5673 -2.8969 -0.0000 -0.0000 -3.3749 -3.0139 6.3888 -2.8969 -0.0000 -0.0000 -3.7334 -7.1476 0.0000 -5.3293 -7.3623 0.0000 -2.0188 -0.9730 0.0000 0.0000 -102.2926 -163.9350 -210.7606 -31.2056 0.0000 -34.4424 -0.0000 0.0000 0.0000 -43.9515 -54.9020 -63.2336 -0.0000 -0.0000 -9.1656 0 0 0 0 0 0 0 0 0 0 72.0858 AuxInfo=1/0/N:3;7;2;1;4;5;6;8;9;10/rA:10nS0O0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;/rC:1.5653,1.4859,-1.1593;.9468,2.7796,-1.6467;3.245,1.9004,-.639;3.1444,2.5578,.2347;3.7891,.9871,-.3611;3.747,2.4333,-1.4592;2.002,.5514,-2.6426;2.5457,-.3623,-2.3652;1.055,.2901,-3.1332;2.6052,1.1941,-3.2996; 0.000000 1.514470 0.000000 1.806667 2.658965 0.000000 2.363537 2.901509 1.098048 0.000000 2.414838 3.597861 1.098871 1.799401 0.000000 2.397372 2.827781 1.099359 1.802180 1.816330 0.000000 1.806667 2.658965 2.716479 3.689171 2.930652 2.826150 0.000000 2.414838 3.597861 2.930652 3.955424 2.717195 3.174803 1.098871 0.000000 2.363537 2.901509 3.689171 4.566304 3.955424 3.826529 1.098048 1.799401 0.000000 2.397372 2.827781 2.826150 3.826529 3.174803 2.495338 1.099359 1.816330 1.802180 0.000000 C2H6OS CS 2 CS 2 CS 2 0 0 0 0 0 0 0 0 0 0 72.0858 AuxInfo=1/0/N:3;7;2;1;4;5;6;8;9;10/rA:10nS0O0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;/rC:-.2627,.4204,0;1.1124,1.0552,0;-.2627,-.7709,1.3582;-.1791,-.185,2.2832;-1.2019,-1.3413,1.3586;.6087,-1.432,1.2477;-.2627,-.7709,-1.3582;-1.2019,-1.3413,-1.3586;-.1791,-.185,-2.2832;.6087,-1.432,-1.2477; 6.9747939 6.7778317 4.1706145 = 1.22D-01 ExpMax= 9.18D+03 ExpMxC= 1.38D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. : IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 (A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A")|(A') (A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A') 1 2 3 4 5 6 7 8 9 10 16 8 6 1 1 1 6 1 1 1 -0.079562919 0.052721254 0.013862425 0.052335697 -0.065986742 0.011961565 -0.001152992 -0.000970516 -0.025700378 -0.010525230 0.009832443 0.014989585 0.008485346 -0.019109507 0.004850118 0.012902019 0.012642774 -0.013344731 0.017118317 0.018859479 0.003750204 0.010343279 -0.017093078 0.007844825 -0.020704124 -0.001214790 -0.001417250 0.010760608 0.010318683 -0.016796362 0.079562919 0.026241395 7 -552.640180929 PT4630.500S 2025-11-13T11:07:30.000 1-A'. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 S O C H H H C H H H 0.332251 -0.703177 -0.118332 0.112020 0.101064 0.090712 -0.118332 0.101064 0.112020 0.090712 -0.00000 -89.10559 -19.15793 -10.25626 -10.25623 -8.09549 -6.03675 -6.03568 -6.02971 -1.02245 -0.80769 -0.73153 -0.61087 -0.47978 -0.47037 -0.46571 -0.43058 -0.41198 -0.39878 -0.36497 -0.27929 -0.23927 0.05805 0.06305 0.07234 0.10272 0.12062 0.13100 0.13824 0.16042 0.17425 0.35225 0.40463 0.42895 0.44266 0.46246 0.50925 0.59465 0.63762 0.65180 0.65506 0.65736 0.67440 0.68250 0.68973 0.69715 0.72870 0.74200 0.75810 0.78588 0.86069 0.91942 1.04000 1.08316 1.08775 1.10254 1.15839 1.21980 1.26190 1.31177 1.33159 1.49640 1.51225 1.51370 1.72692 1.73850 1.75144 1.78268 1.82641 1.88070 1.95722 1.96129 1.96642 1.98909 2.19248 2.19977 2.40296 2.41583 2.42035 2.42593 2.68404 2.69286 2.70084 2.72919 2.80335 2.81528 2.89285 2.89294 2.93574 2.94060 3.32348 1-A'. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 S O C H H H C H H H 0.411610 -0.669896 -0.171481 0.104921 0.101445 0.094258 -0.171481 0.101445 0.104921 0.094258 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.4146 -3.8473 0.0000 5.1440 -35.2555 -33.7635 -27.7737 -2.5102 0.0000 -0.0000 -2.9912 -1.4993 4.4905 -2.5102 0.0000 -0.0000 -3.7956 -2.1645 -0.0000 -3.2916 -6.4488 -0.0000 -0.6289 1.4197 0.0000 -0.0000 -103.3269 -157.2093 -203.2609 -26.2764 0.0000 -28.9992 -0.0000 0.0000 0.0000 -43.3208 -52.8367 -61.3048 0.0000 0.0000 -7.7488 (A')|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A') (A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A') (A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A")|(A') (A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A') 0 1-A' -552.6401809 5.819E-9 3.837E-5 -0.3157315,-1.4835483,1.7992798,2.457862,0.6122031,1.7220204 CS [SG(O1S1),X(C2H6)] 1.397909 -1.4589155 0.1150626 0.000077845 0.000017522 -0.000060094 -0.000012450 0.000010474 0.000000671 -0.000102866 -0.000051849 0.000019622 0.000004165 0.000008732 0.000004737 0.000046881 -0.000002441 0.000005578 0.000001795 0.000012754 -0.000028155 -0.000049469 0.000006103 0.000105689 0.000024593 -0.000026630 -0.000030346 -0.000004745 -0.000000938 -0.000009625 0.000014251 0.000026273 -0.000008078 72.0858 AuxInfo=1/0/N:3;7;2;1;4;5;6;8;9;10/rA:10nS0O0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;/rC:1.5653,1.4859,-1.1593;.9468,2.7796,-1.6467;3.245,1.9004,-.639;3.1444,2.5578,.2347;3.7891,.9871,-.3611;3.747,2.4333,-1.4592;2.002,.5514,-2.6426;2.5457,-.3623,-2.3652;1.055,.2901,-3.1332;2.6052,1.194,-3.2996; Gaussian 16 GINC-LOCALHOST WILLIAM Coordinates from ORCA-job ts4RE_PdPPh3R1R2R3_f E -113.893879058210 ES64L-G16RevA.03 13 CS[SG(OS),X(C2H6)] RPBE1PBE def2SVP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPBE1PBE/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 72.0858 AuxInfo=1/0/N:3;7;2;1;4;5;6;8;9;10/rA:10nS0O0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;/rC:1.5653,1.4859,-1.1593;.9468,2.7796,-1.6467;3.245,1.9004,-.639;3.1444,2.5578,.2347;3.7891,.9871,-.3611;3.747,2.4333,-1.4592;2.002,.5514,-2.6426;2.5457,-.3623,-2.3652;1.055,.2901,-3.1332;2.6052,1.1941,-3.2996; Coordinates from ORCA-job ts4RE_PdPPh3R1R2R3_f E -113.893879058210 Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 1 1 1 3 3 3 7 7 7 2 3 7 4 5 6 8 9 10 1.5145 1.8067 1.8067 1.098 1.0989 1.0994 1.0989 1.098 1.0994 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 2 2 3 1 1 1 4 4 5 1 1 1 8 8 9 1 1 1 3 3 3 3 3 3 7 7 7 7 7 7 3 7 7 4 5 6 5 6 6 8 9 10 9 10 10 106.0443 106.0443 97.4919 106.3448 110.0285 108.7178 109.9809 110.1975 111.4347 110.0285 106.3448 108.7178 109.9809 111.4347 110.1975 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 2 2 2 7 7 7 2 2 2 3 3 3 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 7 7 7 7 7 7 4 5 6 4 5 6 8 9 10 8 9 10 66.3116 -174.6152 -52.3255 175.4515 -65.4752 56.8145 174.6152 -66.3116 52.3255 65.4752 -175.4515 -56.8145 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00201 0.00409 0.04757 0.04936 0.05122 0.05337 0.07834 0.08695 0.10790 0.11231 0.12429 0.12456 0.15484 0.16605 0.18782 0.20106 0.32205 0.34968 0.35034 0.35261 0.35411 0.35481 0.35695 0.49598 Angle between quadratic step and forces= 48.85 degrees. 1 2 0.00035036 0.00000010 0.00000010 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 2.86193 3.41410 3.41410 2.07501 2.07657 2.07749 2.07657 2.07501 2.07749 1.85082 1.85082 1.70155 1.85607 1.92036 1.89748 1.91953 1.92331 1.94490 1.92036 1.85607 1.89748 1.91953 1.94490 1.92331 1.15735 -3.04761 -0.91325 3.06221 -1.14276 0.99160 3.04761 -1.15735 0.91325 1.14276 -3.06221 -0.99160 0.00002 -0.00005 -0.00005 0.00001 0.00003 0.00003 0.00003 0.00001 0.00003 -0.00000 -0.00000 0.00001 0.00000 0.00006 -0.00003 -0.00001 -0.00000 -0.00002 0.00006 0.00000 -0.00003 -0.00001 -0.00002 -0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00034 -0.00034 0.00003 0.00007 0.00010 0.00007 0.00003 0.00010 -0.00012 -0.00012 0.00013 0.00006 0.00062 -0.00034 0.00000 -0.00016 -0.00018 0.00062 0.00006 -0.00034 0.00000 -0.00018 -0.00016 0.00016 0.00053 0.00048 0.00004 0.00041 0.00036 -0.00053 -0.00016 -0.00048 -0.00041 -0.00004 -0.00036 0.00005 -0.00034 -0.00034 0.00003 0.00007 0.00010 0.00007 0.00003 0.00010 -0.00012 -0.00012 0.00013 0.00006 0.00062 -0.00034 0.00000 -0.00016 -0.00018 0.00062 0.00006 -0.00034 0.00000 -0.00018 -0.00016 0.00016 0.00053 0.00048 0.00004 0.00041 0.00036 -0.00053 -0.00016 -0.00048 -0.00041 -0.00004 -0.00036 2.86198 3.41376 3.41376 2.07504 2.07664 2.07759 2.07664 2.07504 2.07759 1.85070 1.85070 1.70169 1.85613 1.92098 1.89715 1.91953 1.92315 1.94473 1.92098 1.85613 1.89715 1.91953 1.94473 1.92315 1.15751 -3.04708 -0.91277 3.06225 -1.14235 0.99196 3.04708 -1.15751 0.91277 1.14235 -3.06225 -0.99196 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000060 0.000024 0.000924 0.000350 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.321285e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 1 1 1 3 3 3 7 7 7 2 3 7 4 5 6 8 9 10 1.5145 1.8067 1.8067 1.098 1.0989 1.0994 1.0989 1.098 1.0994 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 2 2 3 1 1 1 4 4 5 1 1 1 8 8 9 1 1 1 3 3 3 3 3 3 7 7 7 7 7 7 3 7 7 4 5 6 5 6 6 8 9 10 9 10 10 106.0443 106.0443 97.4919 106.3448 110.0285 108.7178 109.9809 110.1975 111.4347 110.0285 106.3448 108.7178 109.9809 111.4347 110.1975 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 2 2 2 7 7 7 2 2 2 3 3 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 7 7 7 7 7 4 5 6 4 5 6 8 9 10 8 9 66.3116 -174.6152 -52.3255 175.4515 -65.4752 56.8145 174.6152 -66.3116 52.3255 65.4752 -175.4515 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 def2SVP (5D, 7F) 55 39 A' A" 52 38 A' A" 90 154 94 21 21 183.2180316403 10 10 6 2.78e+00 60 F 0.000000 1.514470 0.000000 1.806667 2.658965 0.000000 2.363537 2.901509 1.098048 0.000000 2.414838 3.597861 1.098871 1.799401 0.000000 2.397372 2.827781 1.099359 1.802180 1.816330 0.000000 1.806667 2.658965 2.716479 3.689171 2.930652 2.826150 0.000000 2.414838 3.597861 2.930652 3.955424 2.717195 3.174803 1.098871 0.000000 2.363537 2.901509 3.689171 4.566304 3.955424 3.826529 1.098048 1.799401 0.000000 2.397372 2.827781 2.826150 3.826529 3.174803 2.495338 1.099359 1.816330 1.802180 0.000000 C2H6OS CS 2 CS 2 CS 2 0 0 0 0 0 0 0 0 0 0 72.0858 AuxInfo=1/0/N:3;7;2;1;4;5;6;8;9;10/rA:10nS0O0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;/rC:-.2627,.4204,0;1.1124,1.0552,0;-.2627,-.7709,1.3582;-.1791,-.185,2.2832;-1.2019,-1.3413,1.3586;.6087,-1.432,1.2477;-.2627,-.7709,-1.3582;-1.2019,-1.3413,-1.3586;-.1791,-.185,-2.2832;.6087,-1.432,-1.2477; 6.9747939 6.7778317 4.1706145 (A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A') (A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A') 1 -552.640180929 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 46.8260, EpsInf= 2.0079) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=41298291. There are 21 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 21. 21 vectors produced by pass 0 Test12= 6.90D-15 4.76D-09 XBig12= 3.10D+01 2.58D+00. AX will form 21 AO Fock derivatives at one time. 21 vectors produced by pass 1 Test12= 6.90D-15 4.76D-09 XBig12= 7.00D+00 6.36D-01. 21 vectors produced by pass 2 Test12= 6.90D-15 4.76D-09 XBig12= 1.76D-01 9.55D-02. 21 vectors produced by pass 3 Test12= 6.90D-15 4.76D-09 XBig12= 2.08D-03 9.90D-03. 21 vectors produced by pass 4 Test12= 6.90D-15 4.76D-09 XBig12= 5.53D-06 5.21D-04. 16 vectors produced by pass 5 Test12= 6.90D-15 4.76D-09 XBig12= 7.51D-09 1.30D-05. 5 vectors produced by pass 6 Test12= 6.90D-15 4.76D-09 XBig12= 8.82D-12 4.27D-07. 2 vectors produced by pass 7 Test12= 6.90D-15 4.76D-09 XBig12= 8.03D-15 1.89D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 128 with 21 vectors. Isotropic polarizability for W= 0.000000 52.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT1683.100S 2025-11-13T11:09:06.000 -89.10559 -19.15793 -10.25626 -10.25623 -8.09549 -6.03675 -6.03568 -6.02971 -1.02245 -0.80769 -0.73153 -0.61087 -0.47978 -0.47037 -0.46571 -0.43058 -0.41198 -0.39878 -0.36497 -0.27929 -0.23927 0.05805 0.06305 0.07234 0.10272 0.12062 0.13100 0.13824 0.16042 0.17425 0.35225 0.40463 0.42895 0.44266 0.46246 0.50925 0.59465 0.63762 0.65180 0.65506 0.65736 0.67440 0.68250 0.68973 0.69715 0.72870 0.74200 0.75810 0.78588 0.86069 0.91942 1.04000 1.08316 1.08775 1.10254 1.15839 1.21980 1.26190 1.31177 1.33159 1.49640 1.51225 1.51370 1.72692 1.73850 1.75144 1.78268 1.82641 1.88070 1.95722 1.96129 1.96642 1.98909 2.19248 2.19977 2.40296 2.41583 2.42035 2.42593 2.68404 2.69286 2.70084 2.72919 2.80335 2.81528 2.89285 2.89294 2.93574 2.94060 3.32348 1-A'. 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