Gaussian 16 GINC-FUENLABRADA ALCAMI Optimization Phorate CONF798 gas EM64L-G16RevC.01 8-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 30 30 69 69 420 (5D, 7F) 6-311+G(d,p) 84 84 C1[X(C7H17O2PS3)] C1[X(C7H17O2PS3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 243.24246099999993 0 1 AuxInfo=1/0/N:7;8;9;10;11;12;13;5;6;4;1;2;3;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30/rA:30nS0S0S0P0O0O0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5437,-.0214,-1.3393;3.3209,-.6087,-.3116;-.5952,.2027,1.8799;-1.0092,.3196,.0031;-1.6203,1.7096,-.4952;-2.1095,-.7115,-.55;-2.7059,2.3248,.2149;-2.0615,-2.0978,-.2012;2.0026,.6016,-.422;2.5877,-1.7604,.8835;-2.8644,3.7371,-.2924;-3.3555,-2.7413,-.6373;3.5309,-2.93,1.0989;-2.4938,2.317,1.2871;-3.6185,1.7472,.048;-1.9176,-2.2009,.8776;-1.2066,-2.565,-.6988;2.3938,1.462,-.9618;1.6849,.9265,.5701;2.3967,-1.234,1.819;1.6256,-2.1004,.4968;-1.9705,4.3295,-.1008;-3.0698,3.7572,-1.362;-3.7002,4.2147,.2194;-3.5086,-2.6422,-1.7114;-3.3329,-3.8042,-.3969;-4.2091,-2.2992,-.1242;4.4958,-2.6003,1.4825;3.1059,-3.623,1.8243;3.7046,-3.4786,.1737; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6476523/Gau-3349587.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6476523/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 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=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 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=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 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 Optimization Phorate CONF798 gas 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 32 32 32 31 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 1 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 2 3 4 4 5 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 4 9 9 10 4 5 6 7 8 11 14 15 12 16 17 18 19 13 20 21 22 23 24 25 26 27 28 29 30 2.0807 1.8325 1.793 1.8145 1.9255 1.598 1.6061 1.4357 1.4303 1.509 1.093 1.0928 1.5095 1.0932 1.094 1.0884 1.0913 1.5179 1.0903 1.0913 1.0893 1.0893 1.0902 1.0895 1.09 1.0897 1.0895 1.0895 1.0895 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|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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 4 9 1 1 1 3 3 5 4 4 5 5 5 11 11 14 6 6 6 12 12 16 1 1 1 2 2 18 2 2 2 13 13 20 7 7 7 22 22 23 8 8 8 25 25 26 10 10 10 28 28 29 1 2 4 4 4 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 9 10 3 5 6 5 6 6 7 8 11 14 15 14 15 15 12 16 17 16 17 17 2 18 19 18 19 19 13 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 102.4488 99.9012 117.2833 103.1079 100.6002 116.0353 116.3559 100.8979 120.5078 121.0128 108.3124 109.5991 109.2347 110.9046 110.8288 107.9439 108.2979 109.6638 109.2252 110.9605 110.8781 107.7988 112.7499 107.8587 108.9382 107.4524 111.0377 108.6712 109.3562 109.2362 108.6996 111.0487 110.9787 107.4638 111.325 111.5407 109.4338 108.5042 107.9557 107.9564 111.5033 109.5261 111.2568 108.0021 108.4903 107.9404 111.5366 110.0051 111.5033 107.6712 108.0756 107.8963 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|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|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|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 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 9 9 9 4 4 4 10 10 10 9 9 9 1 3 6 1 3 5 4 4 4 4 4 4 5 5 5 14 14 14 15 15 15 6 6 6 16 16 16 17 17 17 2 2 2 20 20 20 21 21 21 1 1 1 1 1 1 2 2 2 2 2 2 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 4 4 4 9 9 9 9 9 9 10 10 10 5 5 5 6 6 6 7 7 7 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 3 5 6 2 18 19 1 18 19 13 20 21 7 7 7 8 8 8 11 14 15 12 16 17 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 -31.843 96.9992 -159.0513 126.5446 -114.9798 2.8045 -72.4242 168.8629 50.1469 177.813 -60.4667 56.5127 -177.7771 -48.1674 78.5029 81.7188 -46.1002 -172.5578 167.8299 46.7118 -71.3618 168.9531 47.7367 -70.1933 -62.0321 59.3257 178.7147 58.2753 179.6331 -60.978 178.1539 -60.4883 58.9007 59.4968 178.9793 -61.7695 179.9084 -60.609 58.6422 -60.326 59.1566 178.4078 59.9315 179.3362 -60.9988 -60.6897 58.7149 178.3799 179.8415 -60.7538 58.9112 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|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|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|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 433 A 420 A 660 433 1393.0583186672 30 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 420 RedAO= T EigKep= 1.27D-05 NBF= 420 NBsUse= 420 1.00D-06 EigRej= -1.00D+00 NBFU= 420 Berny optimization. local minimum Step number 18 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00135 0.00253 0.00339 0.00530 0.00587 0.00644 0.00668 0.00886 0.01294 0.01711 0.03301 0.04982 0.05105 0.05508 0.05526 0.05556 0.05687 0.05735 0.05756 0.05763 0.05781 0.05879 0.05886 0.08106 0.08871 0.10892 0.11295 0.11326 0.12083 0.12563 0.13510 0.13549 0.13726 0.13866 0.14640 0.15159 0.15523 0.15993 0.15996 0.16000 0.16001 0.16007 0.16017 0.16065 0.16229 0.18625 0.20189 0.21112 0.21991 0.22118 0.22192 0.23329 0.23423 0.24649 0.25461 0.25882 0.26294 0.27776 0.30361 0.31301 0.31441 0.34165 0.34389 0.34460 0.34467 0.34522 0.34740 0.34788 0.34819 0.34844 0.34859 0.34865 0.34875 0.34881 0.34888 0.34891 0.34930 0.35024 0.37967 0.40469 0.42823 0.44379 0.49240 0.51673 -1.98888932e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 4.00985 3.51707 3.42679 3.47386 3.68643 3.03841 3.06433 2.75373 2.74096 2.85991 2.06651 2.06595 2.86116 2.06686 2.06865 2.05761 2.06035 2.88384 2.06161 2.06341 2.06322 2.06343 2.06656 2.06344 2.06631 2.06367 2.06548 2.06644 2.06553 1.80130 1.74220 2.05723 1.77532 1.79344 2.03610 2.01644 1.73833 2.11171 2.12535 1.87056 1.89618 1.88793 1.95131 1.95326 1.90255 1.87514 1.89777 1.89186 1.95237 1.94509 1.90005 2.00450 1.85971 1.88566 1.86485 1.93683 1.90930 1.92341 1.89511 1.87928 1.94561 1.93631 1.88212 1.92955 1.93138 1.91472 1.89617 1.89576 1.89552 1.93138 1.91540 1.93016 1.89510 1.89687 1.89413 1.94578 1.91548 1.94430 1.88200 1.88826 1.88591 -0.28279 1.96707 -2.52190 2.05227 -2.16985 -0.11975 -1.25434 2.97067 0.89047 3.09176 -1.05580 0.97762 3.02098 -0.99903 1.18324 1.35836 -0.90608 -3.10189 3.01920 0.90793 -1.15501 3.05380 0.93769 -1.12534 -1.05969 1.04194 3.13315 1.01634 3.11797 -1.07401 -3.12677 -1.02514 1.06607 1.04213 3.13325 -1.06079 3.12361 -1.06847 1.02068 -1.02791 1.06320 -3.13083 1.05839 -3.14082 -1.05290 -1.04719 1.03679 3.12470 3.13811 -1.06110 1.02681 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -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 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 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0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00000 0.00002 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00021 -0.00022 -0.00020 0.00015 0.00014 0.00017 0.00002 0.00003 0.00001 -0.00014 -0.00014 -0.00014 -0.00032 -0.00030 -0.00031 -0.00008 -0.00007 -0.00005 -0.00008 -0.00007 -0.00008 0.00008 0.00009 0.00008 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00001 -0.00000 0.00000 0.00000 -0.00003 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 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0.00001 0.00000 0.00000 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 -0.00001 -0.00002 0.00001 0.00005 -0.00005 -0.00003 0.00001 0.00002 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00004 0.00002 0.00001 -0.00000 -0.00001 0.00003 -0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00033 -0.00032 -0.00030 0.00012 0.00011 0.00016 0.00005 0.00004 0.00001 -0.00009 -0.00010 -0.00009 -0.00031 -0.00028 -0.00027 0.00005 0.00007 0.00009 -0.00026 -0.00026 -0.00026 0.00001 0.00001 0.00001 -0.00003 -0.00004 -0.00004 -0.00002 -0.00003 -0.00003 -0.00003 -0.00004 -0.00004 -0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00002 4.00983 3.51709 3.42682 3.47388 3.68643 3.03842 3.06434 2.75370 2.74095 2.85992 2.06651 2.06595 2.86117 2.06686 2.06865 2.05761 2.06034 2.88384 2.06161 2.06341 2.06322 2.06343 2.06656 2.06344 2.06631 2.06367 2.06548 2.06644 2.06553 1.80128 1.74218 2.05724 1.77536 1.79339 2.03608 2.01645 1.73834 2.11172 2.12535 1.87056 1.89620 1.88793 1.95130 1.95327 1.90254 1.87513 1.89777 1.89187 1.95237 1.94510 1.90005 2.00446 1.85974 1.88566 1.86484 1.93681 1.90934 1.92341 1.89510 1.87927 1.94561 1.93632 1.88213 1.92954 1.93136 1.91473 1.89617 1.89577 1.89553 1.93138 1.91539 1.93015 1.89510 1.89687 1.89414 1.94577 1.91547 1.94429 1.88201 1.88827 1.88592 -0.28312 1.96675 -2.52220 2.05239 -2.16974 -0.11959 -1.25429 2.97072 0.89048 3.09167 -1.05590 0.97753 3.02067 -0.99931 1.18296 1.35840 -0.90601 -3.10180 3.01893 0.90767 -1.15526 3.05381 0.93770 -1.12533 -1.05972 1.04190 3.13310 1.01632 3.11794 -1.07404 -3.12679 -1.02518 1.06603 1.04213 3.13324 -1.06079 3.12360 -1.06847 1.02068 -1.02793 1.06319 -3.13084 1.05839 -3.14082 -1.05291 -1.04718 1.03679 3.12470 3.13810 -1.06111 1.02680 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.001412 0.000370 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.330267e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 2 3 4 4 5 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 4 9 9 10 4 5 6 7 8 11 14 15 12 16 17 18 19 13 20 21 22 23 24 25 26 27 28 29 30 2.1219 1.8612 1.8134 1.8383 1.9508 1.6079 1.6216 1.4572 1.4505 1.5134 1.0935 1.0933 1.5141 1.0937 1.0947 1.0888 1.0903 1.5261 1.091 1.0919 1.0918 1.0919 1.0936 1.0919 1.0934 1.092 1.093 1.0935 1.093 -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|-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|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 4 9 1 1 1 3 3 5 4 4 5 5 5 11 11 14 6 6 6 12 12 16 1 1 1 2 2 18 2 2 2 13 13 20 7 7 7 22 22 23 8 8 8 25 25 26 10 10 10 28 28 29 1 2 4 4 4 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 9 10 3 5 6 5 6 6 7 8 11 14 15 14 15 15 12 16 17 16 17 17 2 18 19 18 19 19 13 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 103.2066 99.8208 117.8708 101.7182 102.7567 116.66 115.5334 99.5988 120.9921 121.7736 107.1754 108.6434 108.1705 111.8021 111.9138 109.008 107.4378 108.734 108.3955 111.8628 111.4456 108.8649 114.8493 106.5537 108.0402 106.8479 110.972 109.395 110.2035 108.5816 107.6747 111.4753 110.9424 107.8377 110.5549 110.6598 109.7055 108.6425 108.619 108.6053 110.66 109.7442 110.5901 108.581 108.6829 108.5257 111.4848 109.7491 111.4001 107.8309 108.1895 108.0547 -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|-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|-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|-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|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 9 9 9 4 4 4 10 10 10 9 9 9 1 3 6 1 3 5 4 4 4 4 4 4 5 5 5 14 14 14 15 15 15 6 6 6 16 16 16 17 17 17 2 2 2 20 20 20 21 21 1 1 1 1 1 1 2 2 2 2 2 2 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 4 4 4 9 9 9 9 9 9 10 10 10 5 5 5 6 6 6 7 7 7 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 3 5 6 2 18 19 1 18 19 13 20 21 7 7 7 8 8 8 11 14 15 12 16 17 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 -16.2028 112.7047 -144.4942 117.5863 -124.3231 -6.8614 -71.8683 170.2071 51.0201 177.1447 -60.493 56.0138 173.0896 -57.2402 67.7944 77.8281 -51.9144 -177.725 172.9872 52.0203 -66.1771 174.9699 53.7258 -64.4775 -60.7156 59.6988 179.516 58.2321 178.6465 -61.5363 -179.1505 -58.736 61.0811 59.7099 179.5218 -60.7787 178.9694 -61.2187 58.4809 -58.8951 60.9169 -179.3836 60.6413 -179.9556 -60.327 -59.9994 59.4036 179.0322 179.8005 -60.7964 -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|-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|-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|-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|-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 Grimme-D3 -0.0298978190 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 0 243.24246099999993 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7.315842 1.770665 1.769568 0.000000 C7H17O2PS3 C1 1 C1 1 C1 1 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 0 243.24246099999993 AuxInfo=1/0/N:7;8;9;10;11;12;13;5;6;4;1;2;3;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30/rA:30nS0S0S0P0O0O0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3602,-.791,-1.3908;-3.2899,-1.201,-.4757;.4118,-.2189,1.964;.9808,-.1008,.1018;2.3332,-.8773,-.29;1.3622,1.3865,-.4195;3.5883,-.589,.3919;.4606,2.51,-.2497;-1.5826,-1.81,-.4259;-3.1211,.2924,.5829;4.6022,-1.6038,-.0903;1.1838,3.7492,-.733;-4.4466,1.046,.6463;3.4243,-.6599,1.4708;3.8844,.4335,.1432;.1869,2.5841,.8066;-.4433,2.3194,-.8371;-1.5874,-2.8001,-.8791;-1.2244,-1.8838,.6013;-2.7915,-.02,1.5748;-2.3369,.9177,.1514;4.2777,-2.6168,.1561;4.7338,-1.5328,-1.1719;5.5665,-1.4192,.3914;1.4636,3.6469,-1.7835;.5322,4.6212,-.6294;2.0882,3.92,-.1452;-5.2392,.4267,1.0739;-4.3376,1.9328,1.2768;-4.7672,1.3733,-.3461; 0.6581278 0.2903171 0.2472594 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 422 422 422 422 422 MxSgAt= 30 MxSgA2= 30. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 420 RedAO= T EigKep= 1.35D-05 NBF= 420 NBsUse= 420 1.00D-06 EigRej= -1.00D+00 NBFU= 420 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 422 422 422 422 422 MxSgAt= 30 MxSgA2= 30. 1 6.12865350e-01 5.61805383e-01 1.21210855e-01 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 16 16 16 15 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000105445 -0.002444238 -0.011166257 0.010003435 0.001192609 -0.003566749 0.002446055 -0.000827620 0.014831487 0.002269509 0.000644638 -0.003715723 0.001938430 0.002736645 -0.004594864 -0.007144286 0.003882637 -0.002600563 -0.009140942 0.005332653 0.005126527 -0.000043128 -0.012165532 0.002511162 0.001349774 0.007293989 0.002456947 -0.003762648 -0.002619902 0.004062916 -0.000447170 0.003037127 -0.001010095 -0.002647656 -0.001556916 -0.000846366 0.001121845 -0.002995407 0.001161527 0.001227732 -0.000360304 0.000309554 -0.000172719 -0.001945931 -0.001283493 -0.000159777 0.001136935 0.000714650 0.001090984 0.000835747 -0.001214866 0.000625936 0.000193040 -0.000559415 -0.000029590 -0.000562578 -0.000221078 0.000005773 0.001186624 0.000663050 -0.000659143 0.000048257 -0.000824334 0.002258054 0.000046354 0.000269320 0.000162380 -0.001072484 -0.002015307 -0.001958553 0.000838959 0.001343082 0.000506911 0.001068064 -0.001836173 0.000346890 -0.002480124 0.000651066 -0.000789322 0.001689344 0.000947193 0.002238936 0.000769917 0.000879032 -0.001116556 -0.001692819 0.001676236 0.000373399 -0.001209684 -0.002148465 0.014831487 0.003477002 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1963.68459521957 -1963.68459558116 -0.000000361595 -1963.68459558260 -0.000000001440 -1963.68459558529 -0.000000002683 -1963.68459558553 -0.000000000238 -1963.68459558549 0.000000000036 -1963.68459558563 -0.000000000145 -1963.68459559 7 1.959591275297e+03 -7.419511565312e+03 2.111465615653e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324237380 LenY= 11324049450 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT17189.600S Sun Sep 8 19:09:35 2024 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 S S S P O O C C C C C C C H H H H H H H H H H H H H H H H H 0.308047 0.163828 -0.015445 -0.936630 0.112789 -0.023136 -0.232298 -0.040842 -0.294623 -0.355394 -0.502021 -0.492474 -0.625769 0.190331 0.174913 0.193672 0.174705 0.221961 0.212454 0.207623 0.207551 0.150718 0.153896 0.145557 0.152740 0.146363 0.147718 0.153507 0.146233 0.154023 -0.00000 -88.86599 -88.84762 -88.81502 -77.19414 -19.16476 -19.16175 -10.24355 -10.24037 -10.23792 -10.20113 -10.17792 -10.17413 -10.17292 -7.95250 -7.93383 -7.90291 -6.67657 -5.91610 -5.91261 -5.90647 -5.89788 -5.89411 -5.88736 -5.86723 -5.85966 -5.85941 -4.83880 -4.83792 -4.83686 -1.08685 -1.04536 -0.83319 -0.80318 -0.77824 -0.77226 -0.73855 -0.70945 -0.66008 -0.64439 -0.63640 -0.59101 -0.57313 -0.53654 -0.50190 -0.49406 -0.48414 -0.46385 -0.45996 -0.45000 -0.44691 -0.43400 -0.41645 -0.40738 -0.40003 -0.39463 -0.38933 -0.38521 -0.37061 -0.36736 -0.36089 -0.35572 -0.34593 -0.32475 -0.32361 -0.31032 -0.27342 -0.25481 -0.24904 -0.23245 -0.02911 -0.01279 0.00087 0.00194 0.01113 0.01679 0.01852 0.01971 0.02400 0.03315 0.03709 0.04020 0.04175 0.04352 0.05110 0.05190 0.05724 0.06088 0.06442 0.06873 0.07120 0.07481 0.07744 0.08241 0.08813 0.09078 0.09319 0.09476 0.10308 0.10581 0.10797 0.11112 0.11554 0.11911 0.12392 0.12932 0.13260 0.13345 0.13931 0.14557 0.14972 0.15383 0.15497 0.15751 0.16479 0.16539 0.17060 0.17305 0.17657 0.17945 0.18465 0.19157 0.19411 0.19707 0.20246 0.20668 0.21280 0.21695 0.22275 0.22649 0.22696 0.23295 0.23997 0.24138 0.24334 0.24816 0.25769 0.26231 0.27142 0.27733 0.28260 0.29206 0.29500 0.30253 0.31388 0.31833 0.32247 0.32685 0.33149 0.33690 0.34202 0.35190 0.35386 0.36807 0.37152 0.37536 0.37838 0.38258 0.38327 0.39802 0.40264 0.41038 0.42224 0.42298 0.42914 0.43201 0.44549 0.46213 0.47498 0.48286 0.49470 0.49920 0.50801 0.51218 0.53317 0.53913 0.54498 0.54959 0.55839 0.56065 0.59029 0.59768 0.60444 0.61157 0.62792 0.63017 0.63325 0.63804 0.65142 0.65553 0.66130 0.66604 0.67440 0.68231 0.68924 0.69784 0.70245 0.70977 0.71759 0.72357 0.72999 0.73812 0.74688 0.75329 0.76007 0.77122 0.79047 0.79393 0.82488 0.82939 0.84265 0.84752 0.85675 0.86442 0.87835 0.87913 0.88710 0.89497 0.90599 0.91965 0.92326 0.94172 0.95850 0.97800 0.98286 0.98573 1.00331 1.01869 1.03421 1.04725 1.05836 1.06520 1.07620 1.11237 1.11620 1.12160 1.12967 1.17135 1.18624 1.20325 1.22338 1.23386 1.25572 1.25879 1.25975 1.27966 1.29996 1.31371 1.34300 1.40671 1.44659 1.45035 1.45394 1.48358 1.48851 1.52256 1.53042 1.53382 1.53779 1.54043 1.54789 1.55126 1.55769 1.56269 1.58787 1.59677 1.60295 1.60607 1.61914 1.62699 1.63361 1.63571 1.64255 1.64537 1.65359 1.66601 1.67056 1.69143 1.70316 1.71036 1.71325 1.73988 1.74842 1.75442 1.76772 1.78467 1.79703 1.80733 1.81145 1.82457 1.84288 1.85051 1.85620 1.86273 1.86918 1.89470 1.93276 1.94293 1.96202 1.97109 1.98557 2.00671 2.01544 2.03844 2.05172 2.06204 2.07095 2.08627 2.10049 2.10975 2.14609 2.16383 2.17399 2.17529 2.19940 2.24931 2.25495 2.28089 2.32317 2.32816 2.34708 2.44440 2.45016 2.45588 2.46236 2.46766 2.48200 2.48905 2.49803 2.50186 2.52359 2.54278 2.54730 2.55801 2.56772 2.57272 2.57549 2.58808 2.60369 2.60964 2.62249 2.63072 2.63777 2.64623 2.65699 2.66333 2.67460 2.70736 2.77804 2.78649 2.79762 2.81596 2.83904 2.86688 2.88455 2.91319 2.92699 2.93577 2.97593 2.99013 3.03706 3.04879 3.08765 3.11292 3.12623 3.21145 3.22135 3.24719 3.28968 3.32656 3.43834 3.70164 3.75341 3.79399 3.79668 3.79854 3.80230 3.80283 3.80492 3.80694 3.80889 3.97339 4.00443 4.16047 4.20802 4.22065 5.02979 5.03996 5.09614 5.11834 5.46114 5.50476 7.18503 7.89092 7.94666 7.96883 13.94748 13.97389 14.01469 17.34307 17.34878 17.35931 17.38659 17.44634 17.45185 17.46459 17.49151 17.51233 23.77514 23.83718 23.84311 23.85354 23.95407 23.95739 23.95816 49.88950 49.89699 163.31973 189.06162 189.13020 189.16310 1-A. 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 S S S P O O C C C C C C C H H H H H H H H H H H H H H H H H 0.359086 0.122077 -0.003780 -0.986028 0.126069 -0.043187 -0.230061 0.034288 -0.314633 -0.322669 -0.500608 -0.527536 -0.653459 0.191268 0.180282 0.198761 0.171024 0.219026 0.208951 0.218164 0.190658 0.154222 0.154091 0.146535 0.154032 0.147992 0.149091 0.154061 0.146750 0.155535 -0.00000 5.64337668e-01 8.07181011e-01 -2.36435927e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4344 2.0516 -0.0060 2.5034 -104.0862 -103.2429 -118.3612 -3.9060 -1.5364 -0.2855 4.4772 5.3205 -9.7978 -3.9060 -1.5364 -0.2855 75.8882 17.0336 -8.4031 6.0398 11.4245 18.2557 3.3110 2.9845 -7.3189 -3.9789 -4081.9411 -1555.1671 -761.5722 -116.7071 -18.5365 12.1680 7.8132 -25.2047 -4.6825 -1002.7590 -841.6586 -400.5234 -3.1878 10.6030 2.1803 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1963.6845956 7.16E-9 3.113E-6 0.8898066,6.2099812,-7.0997878,-0.9590446,1.2806867,-1.4956655 C01 [X(C7H17O2P1S3)] -0.9010494 -0.3973141 0.0165916 0.000000326 -0.000005294 -0.000005785 0.000006223 -0.000001878 -0.000003557 0.000001777 0.000000117 0.000002294 -0.000001927 0.000002830 0.000003277 -0.000007988 0.000005501 0.000006977 -0.000000264 -0.000005508 -0.000006666 0.000008624 -0.000007366 -0.000006282 0.000001110 0.000003911 0.000005124 -0.000002400 0.000011349 0.000002760 -0.000004874 -0.000003605 0.000006089 -0.000002776 0.000004889 0.000000286 -0.000002735 -0.000002809 -0.000000663 0.000001352 0.000000022 -0.000000669 -0.000000837 0.000000028 0.000000613 -0.000001012 -0.000000047 -0.000000387 0.000000275 0.000000050 0.000000105 0.000000437 -0.000000355 0.000000162 0.000000565 -0.000002192 -0.000001093 0.000000395 -0.000002391 -0.000001025 0.000001134 0.000000772 -0.000000850 0.000000447 0.000000923 -0.000001126 0.000000420 -0.000000530 -0.000000685 0.000000563 -0.000001066 -0.000000654 0.000000487 -0.000000946 -0.000000948 0.000000043 0.000000097 0.000000219 0.000000657 0.000001013 0.000000774 0.000000302 0.000000673 0.000000481 -0.000000012 0.000000711 0.000000344 -0.000000110 0.000000757 0.000000442 -0.000000204 0.000000344 0.000000442 243.24246099999993 AuxInfo=1/0/N:7;8;9;10;11;12;13;5;6;4;1;2;3;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30/rA:30nS0S0S0P0O0O0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6567,.324,-1.3711;3.3611,-.7659,-.3286;-.3468,.5003,1.9665;-.8685,.5458,.0874;-1.6164,1.8749,-.4218;-1.9587,-.5671,-.3625;-2.8484,2.3309,.2089;-1.773,-1.9771,-.0775;2.2167,.6386,-.4062;2.4274,-1.8686,.808;-3.1821,3.6815,-.3869;-3.0272,-2.699,-.5226;3.1688,-3.1904,.9871;-2.6865,2.3922,1.2886;-3.6285,1.592,.0071;-1.5922,-2.098,.9944;-.8933,-2.3276,-.6266;2.7406,1.4446,-.9176;1.9344,.9678,.5941;2.2938,-1.3534,1.7603;1.4387,-2.0313,.3742;-2.3828,4.3974,-.1855;-3.3164,3.6032,-1.4678;-4.1089,4.0599,.0533;-3.1987,-2.5506,-1.5907;-2.9239,-3.7708,-.3319;-3.8971,-2.3313,.0258;4.1616,-3.0374,1.4178;2.6069,-3.8405,1.6634;3.287,-3.7136,.0347; Gaussian 16 GINC-FUENLABRADA ALCAMI Optimization Phorate CONF798 gas EM64L-G16RevC.01 84 C1[X(C7H17O2PS3)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 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 0 243.24246099999993 AuxInfo=1/0/N:7;8;9;10;11;12;13;5;6;4;1;2;3;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30/rA:30nS0S0S0P0O0O0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6567,.324,-1.3711;3.3611,-.7659,-.3286;-.3468,.5003,1.9665;-.8685,.5458,.0874;-1.6164,1.8749,-.4218;-1.9587,-.5671,-.3625;-2.8484,2.3309,.2089;-1.773,-1.9771,-.0775;2.2167,.6386,-.4062;2.4274,-1.8686,.808;-3.1821,3.6815,-.3869;-3.0272,-2.699,-.5226;3.1688,-3.1904,.9871;-2.6865,2.3922,1.2886;-3.6285,1.592,.0071;-1.5922,-2.098,.9944;-.8932,-2.3276,-.6266;2.7406,1.4446,-.9176;1.9344,.9678,.5941;2.2938,-1.3534,1.7603;1.4387,-2.0313,.3742;-2.3828,4.3974,-.1855;-3.3164,3.6032,-1.4678;-4.1089,4.0599,.0533;-3.1987,-2.5506,-1.5907;-2.9239,-3.7708,-.3319;-3.8971,-2.3313,.0258;4.1616,-3.0374,1.4178;2.6069,-3.8405,1.6634;3.287,-3.7136,.0347; Optimization Phorate CONF798 gas Redundant internal coordinates found in file. (old form). 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 32 32 32 31 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 1 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 13.6000000 12.9400000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 2 3 4 4 5 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 4 9 9 10 4 5 6 7 8 11 14 15 12 16 17 18 19 13 20 21 22 23 24 25 26 27 28 29 30 2.1219 1.8612 1.8134 1.8383 1.9508 1.6079 1.6216 1.4572 1.4505 1.5134 1.0935 1.0933 1.5141 1.0937 1.0947 1.0888 1.0903 1.5261 1.091 1.0919 1.0918 1.0919 1.0936 1.0919 1.0934 1.092 1.093 1.0935 1.093 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|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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 4 9 1 1 1 3 3 5 4 4 5 5 5 11 11 14 6 6 6 12 12 16 1 1 1 2 2 18 2 2 2 13 13 20 7 7 7 22 22 23 8 8 8 25 25 26 10 10 10 28 28 29 1 2 4 4 4 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 9 10 3 5 6 5 6 6 7 8 11 14 15 14 15 15 12 16 17 16 17 17 2 18 19 18 19 19 13 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 103.2066 99.8208 117.8708 101.7182 102.7567 116.66 115.5334 99.5988 120.9921 121.7736 107.1754 108.6434 108.1705 111.8021 111.9138 109.008 107.4378 108.734 108.3955 111.8628 111.4456 108.8649 114.8493 106.5537 108.0402 106.8479 110.972 109.395 110.2035 108.5816 107.6747 111.4753 110.9424 107.8377 110.5549 110.6598 109.7055 108.6425 108.619 108.6053 110.66 109.7442 110.5901 108.581 108.6829 108.5257 111.4848 109.7491 111.4001 107.8309 108.1895 108.0547 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|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|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|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 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 9 9 9 4 4 4 10 10 10 9 9 9 1 3 6 1 3 5 4 4 4 4 4 4 5 5 5 14 14 14 15 15 15 6 6 6 16 16 16 17 17 17 2 2 2 20 20 20 21 21 21 1 1 1 1 1 1 2 2 2 2 2 2 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 4 4 4 9 9 9 9 9 9 10 10 10 5 5 5 6 6 6 7 7 7 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 3 5 6 2 18 19 1 18 19 13 20 21 7 7 7 8 8 8 11 14 15 12 16 17 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 -16.2028 112.7047 -144.4942 117.5863 -124.3231 -6.8614 -71.8683 170.2071 51.0201 177.1447 -60.493 56.0138 173.0896 -57.2402 67.7944 77.8281 -51.9144 -177.725 172.9872 52.0203 -66.1771 174.9699 53.7258 -64.4775 -60.7156 59.6988 179.516 58.2321 178.6465 -61.5363 -179.1505 -58.736 61.0811 59.7099 179.5218 -60.7787 178.9694 -61.2187 58.4809 -58.8951 60.9169 -179.3836 60.6413 -179.9556 -60.327 -59.9994 59.4036 179.0322 179.8005 -60.7964 58.8322 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|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|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|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. 0.00135 0.00139 0.00237 0.00266 0.00275 0.00321 0.00352 0.00560 0.00731 0.00925 0.01775 0.04333 0.04360 0.04371 0.04477 0.04481 0.04548 0.04554 0.04625 0.04686 0.04860 0.06228 0.06249 0.06365 0.07542 0.08054 0.08940 0.09597 0.09692 0.11285 0.11412 0.11460 0.11978 0.12225 0.12270 0.12315 0.12469 0.12476 0.12784 0.13456 0.13559 0.13703 0.14182 0.14305 0.15638 0.15874 0.16550 0.16588 0.16634 0.17302 0.17818 0.18619 0.19178 0.20815 0.23083 0.23954 0.24072 0.26667 0.27657 0.29188 0.29441 0.30882 0.31239 0.32469 0.32644 0.32857 0.33174 0.33220 0.33403 0.33545 0.33560 0.33614 0.33655 0.33666 0.33984 0.34103 0.34285 0.34343 0.34459 0.34477 0.34703 0.36730 0.38107 0.42335 Angle between quadratic step and forces= 69.30 degrees. 1 2 0.00096648 0.00000060 0.00000044 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 4.00985 3.51707 3.42679 3.47386 3.68643 3.03841 3.06433 2.75373 2.74096 2.85991 2.06651 2.06595 2.86116 2.06686 2.06865 2.05761 2.06035 2.88384 2.06161 2.06341 2.06322 2.06343 2.06656 2.06344 2.06631 2.06367 2.06548 2.06644 2.06553 1.80130 1.74220 2.05723 1.77532 1.79344 2.03610 2.01644 1.73833 2.11171 2.12535 1.87056 1.89618 1.88793 1.95131 1.95326 1.90255 1.87514 1.89777 1.89186 1.95237 1.94509 1.90005 2.00450 1.85971 1.88566 1.86485 1.93683 1.90930 1.92341 1.89511 1.87928 1.94561 1.93631 1.88212 1.92955 1.93138 1.91472 1.89617 1.89576 1.89552 1.93138 1.91540 1.93016 1.89510 1.89687 1.89413 1.94578 1.91548 1.94430 1.88200 1.88826 1.88591 -0.28279 1.96707 -2.52190 2.05227 -2.16985 -0.11975 -1.25434 2.97067 0.89047 3.09176 -1.05580 0.97762 3.02098 -0.99903 1.18324 1.35836 -0.90608 -3.10189 3.01920 0.90793 -1.15501 3.05380 0.93769 -1.12534 -1.05969 1.04194 3.13315 1.01634 3.11797 -1.07401 -3.12677 -1.02514 1.06607 1.04213 3.13325 -1.06079 3.12361 -1.06847 1.02068 -1.02791 1.06320 -3.13083 1.05839 -3.14082 -1.05290 -1.04719 1.03679 3.12470 3.13811 -1.06110 1.02681 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -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 -0.00000 -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 0.00000 -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 0.00000 -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 0.00000 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 0.00000 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00004 0.00004 0.00001 0.00000 0.00001 -0.00004 -0.00000 0.00002 0.00001 0.00000 0.00001 -0.00001 0.00000 -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 -0.00001 -0.00003 -0.00001 0.00007 -0.00009 -0.00003 0.00003 0.00003 0.00001 -0.00002 0.00002 0.00005 -0.00004 -0.00003 0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00006 0.00004 0.00001 -0.00000 -0.00002 0.00004 -0.00000 -0.00001 -0.00002 0.00001 0.00002 0.00001 -0.00001 -0.00002 0.00000 -0.00000 0.00002 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00051 -0.00049 -0.00046 0.00020 0.00019 0.00026 0.00003 0.00002 -0.00002 -0.00016 -0.00016 -0.00016 -0.00049 -0.00046 -0.00042 0.00040 0.00047 0.00046 -0.00112 -0.00112 -0.00112 0.00022 0.00022 0.00022 -0.00014 -0.00016 -0.00016 -0.00009 -0.00011 -0.00011 -0.00012 -0.00013 -0.00014 0.00004 0.00005 0.00005 0.00004 0.00005 0.00005 0.00003 0.00004 0.00004 -0.00002 -0.00002 -0.00002 -0.00000 -0.00001 -0.00001 -0.00004 -0.00004 -0.00004 0.00001 0.00001 0.00004 0.00004 0.00001 0.00000 0.00001 -0.00004 -0.00000 0.00002 0.00001 0.00000 0.00001 -0.00001 0.00000 -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 -0.00001 -0.00003 -0.00001 0.00007 -0.00009 -0.00003 0.00003 0.00003 0.00001 -0.00002 0.00002 0.00005 -0.00004 -0.00003 0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00006 0.00004 0.00001 -0.00000 -0.00002 0.00004 -0.00000 -0.00001 -0.00002 0.00001 0.00002 0.00001 -0.00001 -0.00002 0.00000 -0.00000 0.00002 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00051 -0.00049 -0.00046 0.00020 0.00019 0.00026 0.00003 0.00002 -0.00002 -0.00016 -0.00016 -0.00016 -0.00049 -0.00046 -0.00042 0.00040 0.00047 0.00046 -0.00112 -0.00112 -0.00112 0.00022 0.00022 0.00022 -0.00014 -0.00016 -0.00016 -0.00009 -0.00011 -0.00011 -0.00012 -0.00013 -0.00014 0.00004 0.00005 0.00005 0.00004 0.00005 0.00005 0.00003 0.00004 0.00004 -0.00002 -0.00002 -0.00002 -0.00000 -0.00001 -0.00001 -0.00004 -0.00004 -0.00004 4.00986 3.51708 3.42683 3.47390 3.68643 3.03841 3.06434 2.75369 2.74096 2.85992 2.06652 2.06595 2.86117 2.06685 2.06865 2.05760 2.06034 2.88383 2.06161 2.06341 2.06322 2.06343 2.06656 2.06344 2.06631 2.06367 2.06548 2.06644 2.06553 1.80129 1.74217 2.05723 1.77539 1.79335 2.03608 2.01647 1.73835 2.11172 2.12533 1.87058 1.89623 1.88790 1.95128 1.95328 1.90254 1.87513 1.89776 1.89187 1.95239 1.94509 1.90004 2.00444 1.85975 1.88567 1.86484 1.93680 1.90934 1.92341 1.89509 1.87925 1.94562 1.93633 1.88214 1.92954 1.93136 1.91473 1.89617 1.89578 1.89552 1.93138 1.91539 1.93015 1.89510 1.89687 1.89414 1.94578 1.91548 1.94429 1.88200 1.88827 1.88591 -0.28330 1.96658 -2.52236 2.05247 -2.16966 -0.11949 -1.25431 2.97069 0.89045 3.09160 -1.05596 0.97746 3.02049 -0.99949 1.18282 1.35876 -0.90561 -3.10142 3.01808 0.90681 -1.15612 3.05402 0.93791 -1.12512 -1.05983 1.04178 3.13298 1.01625 3.11786 -1.07412 -3.12688 -1.02527 1.06593 1.04217 3.13330 -1.06074 3.12364 -1.06842 1.02073 -1.02788 1.06324 -3.13079 1.05837 -3.14084 -1.05293 -1.04719 1.03678 3.12469 3.13807 -1.06114 1.02677 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.004089 0.000966 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -8.606943e-09 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 433 A 420 A 420 660 433 69 69 1384.8008064108 30 30 30 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0307276338 0.000000 3.096576 0.000000 3.489729 4.540873 0.000000 2.121919 4.447803 1.950772 0.000000 2.910943 5.635454 3.034047 1.607857 0.000000 2.941360 5.323614 3.026885 1.621575 2.466622 0.000000 4.337025 6.959688 3.563493 2.668626 1.457210 3.084915 0.000000 3.587755 5.280988 3.514189 2.685202 3.870557 1.450456 4.449457 0.000000 1.861152 1.813379 3.495860 3.125848 4.027627 4.346274 5.375687 4.782071 0.000000 3.562548 1.838290 3.827586 4.148701 5.646148 4.722529 6.769748 4.294137 2.793712 0.000000 5.193999 7.911788 4.868018 3.925611 2.390878 4.421311 1.513398 5.839619 6.197337 7.981120 0.000000 4.840442 6.677207 4.859623 3.944738 4.787644 2.390061 5.085996 1.514059 6.217131 5.675705 6.383837 0.000000 4.921670 2.765114 5.190404 5.573886 7.109183 5.915590 8.203496 5.198712 4.184380 1.526060 9.457519 6.396184 0.000000 4.746430 7.011592 3.084283 2.856109 2.082820 3.466020 1.093549 4.668108 5.476258 6.673643 2.171530 5.414483 8.095712 0.000000 4.676494 7.384177 3.974942 2.952681 2.076600 2.754337 1.093254 4.023464 5.936835 7.020742 2.172684 4.365173 8.368631 1.780399 0.000000 4.064364 5.297107 3.040865 2.887188 4.217815 2.078247 4.670144 1.093735 4.894744 4.030471 6.151270 2.173005 4.884697 4.630904 4.328612 0.000000 3.160330 4.541694 3.875552 2.960868 4.269220 2.074677 5.120804 1.094683 4.303389 3.646330 6.434726 2.168563 4.455146 5.400005 4.821424 1.780125 0.000000 2.409194 2.370327 4.329255 3.852728 4.406217 5.141860 5.769902 5.725963 1.088840 3.748741 6.353260 7.112924 5.029351 5.934582 6.437531 5.914277 5.245876 0.000000 2.430932 2.427412 2.702998 2.879466 3.803111 4.292737 4.988228 4.782087 1.090288 2.886781 5.874184 6.269804 4.355242 4.885141 5.628505 4.689964 4.510579 1.778413 0.000000 3.911546 2.418186 3.232947 4.050456 5.520313 4.817574 6.513385 4.506203 2.944160 1.090957 7.742548 5.944440 2.176709 6.249463 6.842716 4.030160 4.099271 3.898706 2.622381 0.000000 3.033989 2.406330 3.483219 3.470853 5.022537 3.772140 6.118477 3.243778 2.888382 1.091909 7.386963 4.603781 2.170785 6.117249 6.240118 3.094429 2.554871 3.930068 3.047671 1.764157 0.000000 5.218901 7.724820 4.895281 4.147606 2.646919 4.985764 2.154697 6.404544 5.944156 7.961667 1.091811 7.133617 9.474698 2.507255 3.075591 6.648849 6.902134 5.958563 5.568572 7.663489 7.499698 0.000000 5.152426 8.060730 5.499130 4.214055 2.640236 4.522880 2.156093 5.954402 6.366376 8.252929 1.091921 6.379282 9.707542 3.075873 2.513500 6.445038 6.461721 6.453604 6.226389 8.152481 7.599411 1.773846 0.000000 6.220652 8.901413 5.521276 4.780206 3.348470 5.119126 2.145317 6.474486 7.206247 8.856653 1.093579 6.869102 10.315211 2.516083 2.514669 6.718547 7.183516 7.395826 6.809992 8.556467 8.245098 1.774931 1.774868 0.000000 4.814058 6.914381 5.485865 4.222914 4.843014 2.641967 5.214390 2.156681 6.395379 6.154057 6.347254 1.091925 6.899217 5.743089 4.460734 3.077099 2.508858 7.189554 6.595531 6.544519 5.063204 7.135451 6.156123 6.872333 0.000000 5.537834 6.966371 5.492395 4.799286 5.795802 3.346026 6.126066 2.146287 6.773081 5.792665 7.456924 1.093446 6.260814 6.376840 5.419434 2.516161 2.508609 7.722041 6.849433 6.119354 4.749428 8.187395 7.471251 7.929165 1.774492 0.000000 5.453344 7.433517 4.938516 4.177795 4.805656 2.649636 4.782241 2.155898 6.810744 6.389505 6.069233 1.092048 7.182530 5.037011 3.932540 2.511043 3.073873 7.694594 6.724110 6.503288 5.355588 6.900277 6.147100 6.394790 1.774490 1.773977 0.000000 5.600162 2.974919 5.756964 6.317542 7.803884 6.835952 8.911846 6.211265 4.541222 2.178380 10.115874 7.453806 1.093006 8.740355 9.170957 5.845338 5.498629 5.249928 4.656163 2.538063 3.084735 10.033758 10.408851 10.983401 7.966331 7.335152 8.208478 0.000000 5.509538 3.740274 5.259201 5.813946 7.406122 5.971967 8.364383 5.068196 4.949562 2.156940 9.710675 6.150219 1.093515 8.185784 8.434164 4.595260 4.447917 5.883189 4.971396 2.508608 2.509995 9.807089 10.014903 10.493388 6.779261 5.880185 6.874705 1.767034 0.000000 5.019635 2.970849 5.890113 5.950866 7.448678 6.129854 8.614479 5.350818 4.503481 2.177347 9.834313 6.419432 1.093034 8.633363 8.716235 5.228522 4.453354 5.273711 4.904793 3.087823 2.522176 9.898629 9.969780 10.729683 6.786640 6.221979 7.315842 1.770665 1.769568 0.000000 C7H17O2PS3 C1 1 C1 1 C1 1 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 0 243.24246099999993 AuxInfo=1/0/N:7;8;9;10;11;12;13;5;6;4;1;2;3;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30/rA:30nS0S0S0P0O0O0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3602,-.791,-1.3908;-3.2899,-1.201,-.4757;.4118,-.2189,1.964;.9808,-.1008,.1018;2.3332,-.8773,-.29;1.3622,1.3865,-.4195;3.5883,-.589,.3919;.4606,2.51,-.2497;-1.5826,-1.81,-.4259;-3.1211,.2924,.5829;4.6022,-1.6038,-.0903;1.1838,3.7492,-.733;-4.4466,1.046,.6463;3.4243,-.6599,1.4708;3.8844,.4335,.1432;.1869,2.5841,.8066;-.4433,2.3194,-.8371;-1.5874,-2.8001,-.8791;-1.2244,-1.8838,.6013;-2.7915,-.02,1.5748;-2.3369,.9177,.1514;4.2777,-2.6168,.1561;4.7338,-1.5328,-1.1719;5.5665,-1.4192,.3914;1.4636,3.6469,-1.7835;.5322,4.6212,-.6294;2.0882,3.92,-.1452;-5.2392,.4267,1.0739;-4.3376,1.9328,1.2768;-4.7672,1.3733,-.3461; 0.6581278 0.2903171 0.2472594 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 420 RedAO= T EigKep= 1.35D-05 NBF= 420 NBsUse= 420 1.00D-06 EigRej= -1.00D+00 NBFU= 420 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 423 422 423 423 423 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1963.68459558556 -1963.68459559 1 1.959591274376e+03 -7.419511566888e+03 2.111465618150e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324237380 LenY= 11324049450 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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= 30. Will process 31 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. 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. 9270 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=3949097672. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 88410 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 2.60D-14 1.08D-09 XBig12= 1.81D+02 4.19D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 2.60D-14 1.08D-09 XBig12= 4.98D+01 9.20D-01. 90 vectors produced by pass 2 Test12= 2.60D-14 1.08D-09 XBig12= 7.83D-01 8.86D-02. 90 vectors produced by pass 3 Test12= 2.60D-14 1.08D-09 XBig12= 3.72D-03 5.53D-03. 90 vectors produced by pass 4 Test12= 2.60D-14 1.08D-09 XBig12= 2.33D-05 4.60D-04. 75 vectors produced by pass 5 Test12= 2.60D-14 1.08D-09 XBig12= 3.96D-08 1.97D-05. 21 vectors produced by pass 6 Test12= 2.60D-14 1.08D-09 XBig12= 4.92D-11 6.52D-07. 3 vectors produced by pass 7 Test12= 2.60D-14 1.08D-09 XBig12= 5.35D-14 2.74D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 549 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 180.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 210.991 0.963 168.873 0.361 4.851 161.300 269.403 8.397 240.388 -2.902 10.829 284.945 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT9070S Sun Sep 8 19:28:46 2024 -88.86599 -88.84762 -88.81502 -77.19414 -19.16476 -19.16175 -10.24355 -10.24037 -10.23792 -10.20113 -10.17792 -10.17413 -10.17292 -7.95250 -7.93383 -7.90291 -6.67657 -5.91610 -5.91261 -5.90647 -5.89788 -5.89411 -5.88736 -5.86723 -5.85966 -5.85941 -4.83880 -4.83792 -4.83686 -1.08685 -1.04536 -0.83319 -0.80318 -0.77824 -0.77226 -0.73855 -0.70945 -0.66008 -0.64439 -0.63640 -0.59101 -0.57313 -0.53654 -0.50190 -0.49406 -0.48414 -0.46385 -0.45996 -0.45000 -0.44691 -0.43400 -0.41645 -0.40738 -0.40003 -0.39463 -0.38933 -0.38521 -0.37061 -0.36736 -0.36089 -0.35572 -0.34593 -0.32475 -0.32361 -0.31032 -0.27342 -0.25481 -0.24904 -0.23245 -0.02911 -0.01279 0.00087 0.00194 0.01113 0.01679 0.01852 0.01971 0.02400 0.03315 0.03709 0.04020 0.04175 0.04352 0.05110 0.05190 0.05724 0.06088 0.06442 0.06873 0.07120 0.07481 0.07744 0.08241 0.08813 0.09078 0.09319 0.09476 0.10308 0.10581 0.10797 0.11112 0.11554 0.11911 0.12392 0.12932 0.13260 0.13345 0.13931 0.14557 0.14972 0.15383 0.15497 0.15751 0.16479 0.16539 0.17060 0.17305 0.17657 0.17945 0.18465 0.19157 0.19411 0.19707 0.20246 0.20668 0.21280 0.21695 0.22275 0.22649 0.22696 0.23295 0.23997 0.24138 0.24334 0.24816 0.25769 0.26231 0.27142 0.27733 0.28260 0.29206 0.29500 0.30253 0.31388 0.31833 0.32247 0.32685 0.33149 0.33690 0.34202 0.35190 0.35386 0.36807 0.37152 0.37536 0.37838 0.38258 0.38327 0.39802 0.40264 0.41038 0.42224 0.42298 0.42914 0.43201 0.44549 0.46213 0.47498 0.48286 0.49470 0.49920 0.50801 0.51218 0.53317 0.53913 0.54498 0.54959 0.55839 0.56065 0.59029 0.59768 0.60444 0.61157 0.62792 0.63017 0.63325 0.63804 0.65142 0.65553 0.66130 0.66604 0.67440 0.68231 0.68924 0.69784 0.70245 0.70977 0.71759 0.72357 0.72999 0.73812 0.74688 0.75329 0.76007 0.77122 0.79047 0.79393 0.82488 0.82939 0.84265 0.84752 0.85675 0.86442 0.87835 0.87913 0.88710 0.89497 0.90599 0.91965 0.92326 0.94172 0.95850 0.97800 0.98286 0.98573 1.00331 1.01869 1.03421 1.04725 1.05836 1.06520 1.07620 1.11237 1.11620 1.12160 1.12967 1.17135 1.18624 1.20325 1.22338 1.23386 1.25572 1.25879 1.25975 1.27966 1.29996 1.31371 1.34300 1.40671 1.44659 1.45035 1.45394 1.48358 1.48851 1.52256 1.53042 1.53382 1.53779 1.54043 1.54789 1.55126 1.55769 1.56269 1.58787 1.59677 1.60295 1.60607 1.61914 1.62699 1.63361 1.63571 1.64255 1.64537 1.65359 1.66601 1.67056 1.69143 1.70316 1.71036 1.71325 1.73988 1.74842 1.75442 1.76772 1.78467 1.79703 1.80733 1.81145 1.82457 1.84288 1.85051 1.85620 1.86273 1.86918 1.89470 1.93276 1.94293 1.96202 1.97109 1.98557 2.00671 2.01544 2.03844 2.05172 2.06204 2.07095 2.08627 2.10049 2.10975 2.14609 2.16383 2.17399 2.17529 2.19940 2.24931 2.25495 2.28089 2.32317 2.32816 2.34708 2.44440 2.45016 2.45588 2.46236 2.46766 2.48200 2.48905 2.49803 2.50186 2.52359 2.54278 2.54730 2.55801 2.56772 2.57272 2.57549 2.58808 2.60369 2.60964 2.62249 2.63072 2.63777 2.64623 2.65699 2.66333 2.67460 2.70736 2.77804 2.78649 2.79762 2.81596 2.83904 2.86688 2.88455 2.91319 2.92699 2.93577 2.97593 2.99013 3.03706 3.04879 3.08765 3.11292 3.12623 3.21145 3.22135 3.24719 3.28968 3.32656 3.43834 3.70164 3.75341 3.79399 3.79668 3.79854 3.80230 3.80283 3.80492 3.80694 3.80889 3.97339 4.00443 4.16047 4.20802 4.22065 5.02979 5.03996 5.09614 5.11834 5.46114 5.50476 7.18503 7.89092 7.94666 7.96883 13.94748 13.97389 14.01469 17.34307 17.34878 17.35931 17.38659 17.44634 17.45185 17.46459 17.49151 17.51233 23.77514 23.83718 23.84311 23.85354 23.95407 23.95739 23.95816 49.88950 49.89699 163.31973 189.06162 189.13020 189.16310 1-A. 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 S S S P O O C C C C C C C H H H H H H H H H H H H H H H H H 0.359086 0.122077 -0.003780 -0.986029 0.126069 -0.043187 -0.230061 0.034288 -0.314633 -0.322669 -0.500608 -0.527536 -0.653459 0.191268 0.180282 0.198761 0.171024 0.219026 0.208951 0.218164 0.190658 0.154222 0.154091 0.146535 0.154032 0.147992 0.149091 0.154061 0.146750 0.155535 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 S S S P O O C C C C C C C 0.359086 0.122077 -0.003780 -0.986029 0.126069 -0.043187 0.141489 0.404073 0.113344 0.086153 -0.045760 -0.076421 -0.197113 -0.00000 5.64337229e-01 8.07181564e-01 -2.36402221e-03 2.10991497e+02 9.63327344e-01 1.68873423e+02 3.60601176e-01 4.85124406e+00 1.61299579e+02 -4.4895 -3.8010 -1.3512 0.0007 0.0009 0.0017 16.5948 31.2115 36.8891 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 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.5592 31.2062 36.8845 44.5593 56.1310 61.6261 77.6957 96.6100 104.2500 135.3443 143.6405 197.8995 219.5890 233.7675 245.6818 254.1210 265.7330 277.9850 295.6456 321.2436 338.9726 379.4570 394.4970 447.3168 522.0316 613.9435 647.1929 663.7886 709.6695 780.6322 791.4339 797.2248 829.0409 829.3314 833.9417 954.0984 960.3095 996.4451 1031.6230 1053.1093 1054.8877 1075.9708 1122.0890 1123.8596 1173.9332 1178.3461 1183.4320 1249.6428 1270.7457 1303.9807 1310.2486 1315.9896 1396.9385 1398.8172 1417.9746 1421.4835 1424.4361 1426.5106 1482.5732 1483.2077 1483.8514 1496.1600 1501.9326 1502.4376 1504.4078 1519.8580 1521.8513 3026.4223 3027.0608 3034.4996 3034.7570 3037.0936 3052.3682 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guess=read output=wfx 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 0 243.24246099999993 AuxInfo=1/0/N:7;8;9;10;11;12;13;5;6;4;1;2;3;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30/rA:30nS0S0S0P0O0O0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6567,.324,-1.3711;3.3611,-.7659,-.3286;-.3468,.5003,1.9665;-.8685,.5458,.0874;-1.6164,1.8749,-.4218;-1.9587,-.5671,-.3625;-2.8484,2.3309,.2089;-1.773,-1.9771,-.0775;2.2167,.6386,-.4062;2.4274,-1.8686,.808;-3.1821,3.6815,-.3869;-3.0272,-2.699,-.5226;3.1688,-3.1904,.9871;-2.6865,2.3922,1.2886;-3.6285,1.592,.0071;-1.5922,-2.098,.9944;-.8932,-2.3276,-.6266;2.7406,1.4446,-.9176;1.9344,.9678,.5941;2.2938,-1.3534,1.7603;1.4387,-2.0313,.3742;-2.3828,4.3974,-.1855;-3.3164,3.6032,-1.4678;-4.1089,4.0599,.0533;-3.1987,-2.5506,-1.5907;-2.9239,-3.7708,-.3319;-3.8971,-2.3313,.0258;4.1616,-3.0374,1.4178;2.6069,-3.8405,1.6634;3.287,-3.7136,.0347; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Phorate CONF798 gas Redundant internal coordinates found in file. (old form). 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 32 32 32 31 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 1 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 13.6000000 12.9400000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 433 A 420 A 420 660 433 69 69 1384.8008064108 30 30 30 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0307276338 0.000000 3.096576 0.000000 3.489729 4.540873 0.000000 2.121919 4.447803 1.950772 0.000000 2.910943 5.635454 3.034047 1.607857 0.000000 2.941360 5.323614 3.026885 1.621575 2.466622 0.000000 4.337025 6.959688 3.563493 2.668626 1.457210 3.084915 0.000000 3.587755 5.280988 3.514189 2.685202 3.870557 1.450456 4.449457 0.000000 1.861152 1.813379 3.495860 3.125848 4.027627 4.346274 5.375687 4.782071 0.000000 3.562548 1.838290 3.827586 4.148701 5.646148 4.722529 6.769748 4.294137 2.793712 0.000000 5.193999 7.911788 4.868018 3.925611 2.390878 4.421311 1.513398 5.839619 6.197337 7.981120 0.000000 4.840442 6.677207 4.859623 3.944738 4.787644 2.390061 5.085996 1.514059 6.217131 5.675705 6.383837 0.000000 4.921670 2.765114 5.190404 5.573886 7.109183 5.915590 8.203496 5.198712 4.184380 1.526060 9.457519 6.396184 0.000000 4.746430 7.011592 3.084283 2.856109 2.082820 3.466020 1.093549 4.668108 5.476258 6.673643 2.171530 5.414483 8.095712 0.000000 4.676494 7.384177 3.974942 2.952681 2.076600 2.754337 1.093254 4.023464 5.936835 7.020742 2.172684 4.365173 8.368631 1.780399 0.000000 4.064364 5.297107 3.040865 2.887188 4.217815 2.078247 4.670144 1.093735 4.894744 4.030471 6.151270 2.173005 4.884697 4.630904 4.328612 0.000000 3.160330 4.541694 3.875552 2.960868 4.269220 2.074677 5.120804 1.094683 4.303389 3.646330 6.434726 2.168563 4.455146 5.400005 4.821424 1.780125 0.000000 2.409194 2.370327 4.329255 3.852728 4.406217 5.141860 5.769902 5.725963 1.088840 3.748741 6.353260 7.112924 5.029351 5.934582 6.437531 5.914277 5.245876 0.000000 2.430932 2.427412 2.702998 2.879466 3.803111 4.292737 4.988228 4.782087 1.090288 2.886781 5.874184 6.269804 4.355242 4.885141 5.628505 4.689964 4.510579 1.778413 0.000000 3.911546 2.418186 3.232947 4.050456 5.520313 4.817574 6.513385 4.506203 2.944160 1.090957 7.742548 5.944440 2.176709 6.249463 6.842716 4.030160 4.099271 3.898706 2.622381 0.000000 3.033989 2.406330 3.483219 3.470853 5.022537 3.772140 6.118477 3.243778 2.888382 1.091909 7.386963 4.603781 2.170785 6.117249 6.240118 3.094429 2.554871 3.930068 3.047671 1.764157 0.000000 5.218901 7.724820 4.895281 4.147606 2.646919 4.985764 2.154697 6.404544 5.944156 7.961667 1.091811 7.133617 9.474698 2.507255 3.075591 6.648849 6.902134 5.958563 5.568572 7.663489 7.499698 0.000000 5.152426 8.060730 5.499130 4.214055 2.640236 4.522880 2.156093 5.954402 6.366376 8.252929 1.091921 6.379282 9.707542 3.075873 2.513500 6.445038 6.461721 6.453604 6.226389 8.152481 7.599411 1.773846 0.000000 6.220652 8.901413 5.521276 4.780206 3.348470 5.119126 2.145317 6.474486 7.206247 8.856653 1.093579 6.869102 10.315211 2.516083 2.514669 6.718547 7.183516 7.395826 6.809992 8.556467 8.245098 1.774931 1.774868 0.000000 4.814058 6.914381 5.485865 4.222914 4.843014 2.641967 5.214390 2.156681 6.395379 6.154057 6.347254 1.091925 6.899217 5.743089 4.460734 3.077099 2.508858 7.189554 6.595531 6.544519 5.063204 7.135451 6.156123 6.872333 0.000000 5.537834 6.966371 5.492395 4.799286 5.795802 3.346026 6.126066 2.146287 6.773081 5.792665 7.456924 1.093446 6.260814 6.376840 5.419434 2.516161 2.508609 7.722041 6.849433 6.119354 4.749428 8.187395 7.471251 7.929165 1.774492 0.000000 5.453344 7.433517 4.938516 4.177795 4.805656 2.649636 4.782241 2.155898 6.810744 6.389505 6.069233 1.092048 7.182530 5.037011 3.932540 2.511043 3.073873 7.694594 6.724110 6.503288 5.355588 6.900277 6.147100 6.394790 1.774490 1.773977 0.000000 5.600162 2.974919 5.756964 6.317542 7.803884 6.835952 8.911846 6.211265 4.541222 2.178380 10.115874 7.453806 1.093006 8.740355 9.170957 5.845338 5.498629 5.249928 4.656163 2.538063 3.084735 10.033758 10.408851 10.983401 7.966331 7.335152 8.208478 0.000000 5.509538 3.740274 5.259201 5.813946 7.406122 5.971967 8.364383 5.068196 4.949562 2.156940 9.710675 6.150219 1.093515 8.185784 8.434164 4.595260 4.447917 5.883189 4.971396 2.508608 2.509995 9.807089 10.014903 10.493388 6.779261 5.880185 6.874705 1.767034 0.000000 5.019635 2.970849 5.890113 5.950866 7.448678 6.129854 8.614479 5.350818 4.503481 2.177347 9.834313 6.419432 1.093034 8.633363 8.716235 5.228522 4.453354 5.273711 4.904793 3.087823 2.522176 9.898629 9.969780 10.729683 6.786640 6.221979 7.315842 1.770665 1.769568 0.000000 C7H17O2PS3 C1 1 C1 1 C1 1 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 0 243.24246099999993 AuxInfo=1/0/N:7;8;9;10;11;12;13;5;6;4;1;2;3;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30/rA:30nS0S0S0P0O0O0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3602,-.791,-1.3908;-3.2899,-1.201,-.4757;.4118,-.2189,1.964;.9808,-.1008,.1018;2.3332,-.8773,-.29;1.3622,1.3865,-.4195;3.5883,-.589,.3919;.4606,2.51,-.2497;-1.5826,-1.81,-.4259;-3.1211,.2924,.5829;4.6022,-1.6038,-.0903;1.1838,3.7492,-.733;-4.4466,1.046,.6463;3.4243,-.6599,1.4708;3.8844,.4335,.1432;.1869,2.5841,.8066;-.4433,2.3194,-.8371;-1.5874,-2.8001,-.8791;-1.2244,-1.8838,.6013;-2.7915,-.02,1.5748;-2.3369,.9177,.1514;4.2777,-2.6168,.1561;4.7338,-1.5328,-1.1719;5.5665,-1.4192,.3914;1.4636,3.6469,-1.7835;.5322,4.6212,-.6294;2.0882,3.92,-.1452;-5.2392,.4267,1.0739;-4.3376,1.9328,1.2768;-4.7672,1.3733,-.3461; 0.6581278 0.2903171 0.2472594 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 420 RedAO= T EigKep= 1.35D-05 NBF= 420 NBsUse= 420 1.00D-06 EigRej= -1.00D+00 NBFU= 420 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 422 422 422 422 422 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1963.68459558563 -1963.68459559 1 1.959591275694e+03 -7.419511568737e+03 2.111465618681e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324237380 LenY= 11324049450 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT87.400S Sun Sep 8 19:28:58 2024 -88.86599 -88.84762 -88.81502 -77.19414 -19.16476 -19.16175 -10.24355 -10.24037 -10.23792 -10.20113 -10.17792 -10.17413 -10.17292 -7.95250 -7.93383 -7.90291 -6.67657 -5.91610 -5.91261 -5.90647 -5.89788 -5.89411 -5.88736 -5.86723 -5.85966 -5.85941 -4.83880 -4.83792 -4.83686 -1.08685 -1.04536 -0.83319 -0.80318 -0.77824 -0.77226 -0.73855 -0.70945 -0.66008 -0.64439 -0.63640 -0.59101 -0.57313 -0.53654 -0.50190 -0.49406 -0.48414 -0.46385 -0.45996 -0.45000 -0.44691 -0.43400 -0.41645 -0.40738 -0.40003 -0.39463 -0.38933 -0.38521 -0.37061 -0.36736 -0.36089 -0.35572 -0.34593 -0.32475 -0.32361 -0.31032 -0.27342 -0.25481 -0.24904 -0.23245 -0.02911 -0.01279 0.00087 0.00194 0.01113 0.01679 0.01852 0.01971 0.02400 0.03315 0.03709 0.04020 0.04175 0.04352 0.05110 0.05190 0.05724 0.06088 0.06442 0.06873 0.07120 0.07481 0.07744 0.08241 0.08813 0.09078 0.09319 0.09476 0.10308 0.10581 0.10797 0.11112 0.11554 0.11911 0.12392 0.12932 0.13260 0.13345 0.13931 0.14557 0.14972 0.15383 0.15497 0.15751 0.16479 0.16539 0.17060 0.17305 0.17657 0.17945 0.18465 0.19157 0.19411 0.19707 0.20246 0.20668 0.21280 0.21695 0.22275 0.22649 0.22696 0.23295 0.23997 0.24138 0.24334 0.24816 0.25769 0.26231 0.27142 0.27733 0.28260 0.29206 0.29500 0.30253 0.31388 0.31833 0.32247 0.32685 0.33149 0.33690 0.34202 0.35190 0.35386 0.36807 0.37152 0.37536 0.37838 0.38258 0.38327 0.39802 0.40264 0.41038 0.42224 0.42298 0.42914 0.43201 0.44549 0.46213 0.47498 0.48286 0.49470 0.49920 0.50801 0.51218 0.53317 0.53913 0.54498 0.54959 0.55839 0.56065 0.59029 0.59768 0.60444 0.61157 0.62792 0.63017 0.63325 0.63804 0.65142 0.65553 0.66130 0.66604 0.67440 0.68231 0.68924 0.69784 0.70245 0.70977 0.71759 0.72357 0.72999 0.73812 0.74688 0.75329 0.76007 0.77122 0.79047 0.79393 0.82488 0.82939 0.84265 0.84752 0.85675 0.86442 0.87835 0.87913 0.88710 0.89497 0.90599 0.91965 0.92326 0.94172 0.95850 0.97800 0.98286 0.98573 1.00331 1.01869 1.03421 1.04725 1.05836 1.06520 1.07620 1.11237 1.11620 1.12160 1.12967 1.17135 1.18624 1.20325 1.22338 1.23386 1.25572 1.25879 1.25975 1.27966 1.29996 1.31371 1.34300 1.40671 1.44659 1.45035 1.45394 1.48358 1.48851 1.52256 1.53042 1.53382 1.53779 1.54043 1.54789 1.55126 1.55769 1.56269 1.58787 1.59677 1.60295 1.60607 1.61914 1.62699 1.63361 1.63571 1.64255 1.64537 1.65359 1.66601 1.67056 1.69143 1.70316 1.71036 1.71325 1.73988 1.74842 1.75442 1.76772 1.78467 1.79703 1.80733 1.81145 1.82457 1.84288 1.85051 1.85620 1.86273 1.86918 1.89470 1.93276 1.94293 1.96202 1.97109 1.98557 2.00671 2.01544 2.03844 2.05172 2.06204 2.07095 2.08627 2.10049 2.10975 2.14609 2.16383 2.17399 2.17529 2.19940 2.24931 2.25495 2.28089 2.32317 2.32816 2.34708 2.44440 2.45016 2.45588 2.46236 2.46766 2.48200 2.48905 2.49803 2.50186 2.52359 2.54278 2.54730 2.55801 2.56772 2.57272 2.57549 2.58808 2.60369 2.60964 2.62249 2.63072 2.63777 2.64623 2.65699 2.66333 2.67460 2.70736 2.77804 2.78649 2.79762 2.81596 2.83904 2.86688 2.88455 2.91319 2.92699 2.93577 2.97593 2.99013 3.03706 3.04879 3.08765 3.11292 3.12623 3.21145 3.22135 3.24719 3.28968 3.32656 3.43834 3.70164 3.75341 3.79399 3.79668 3.79854 3.80230 3.80283 3.80492 3.80694 3.80889 3.97339 4.00443 4.16047 4.20802 4.22065 5.02979 5.03996 5.09614 5.11834 5.46114 5.50476 7.18504 7.89092 7.94666 7.96883 13.94748 13.97389 14.01469 17.34307 17.34878 17.35931 17.38659 17.44634 17.45185 17.46459 17.49151 17.51233 23.77514 23.83718 23.84311 23.85354 23.95407 23.95739 23.95816 49.88950 49.89699 163.31974 189.06162 189.13020 189.16310 1-A. 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 S S S P O O C C C C C C C H H H H H H H H H H H H H H H H H 0.359086 0.122077 -0.003781 -0.986028 0.126069 -0.043187 -0.230061 0.034288 -0.314633 -0.322669 -0.500608 -0.527536 -0.653459 0.191268 0.180282 0.198761 0.171024 0.219026 0.208951 0.218164 0.190658 0.154222 0.154091 0.146535 0.154032 0.147992 0.149091 0.154061 0.146750 0.155535 -0.00000 1.4344 2.0516 -0.0060 2.5034 -104.0862 -103.2429 -118.3612 -3.9060 -1.5364 -0.2855 4.4772 5.3205 -9.7978 -3.9060 -1.5364 -0.2855 75.8881 17.0336 -8.4031 6.0398 11.4245 18.2557 3.3110 2.9845 -7.3189 -3.9789 -4081.9413 -1555.1671 -761.5722 -116.7071 -18.5366 12.1680 7.8132 -25.2047 -4.6825 -1002.7591 -841.6586 -400.5234 -3.1878 10.6030 2.1803 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-FUENLABRADA ALCAMI 2024-09-08T00:00:00.000 0 Wavefunction Phorate CONF798 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1963.6845956 RMSD=5.948e-09 Dipole=-0.9010494,-0.3973138,0.0165912 Quadrupole=0.8898044,6.2099847,-7.0997891,-0.9590437,1.280687,-1.4956665 PG=C01 [X(C7H17O2P1S3)] 0 0.6566588931 0.3240036919 -1.3711474718 0 3.3610775374 -0.7659238891 -0.3285724879 0 -0.3468411969 0.5003125635 1.9665328941 0 -0.8685046152 0.5457897139 0.0873542759 0 -1.6164302015 1.8749232784 -0.4217784357 0 -1.9587149521 -0.5671154766 -0.3625217563 0 -2.8484273093 2.3309247924 0.2088606889 0 -1.7730063506 -1.9771089069 -0.0774728697 0 2.2167315192 0.6386344075 -0.4062289951 0 2.4274412254 -1.8685666495 0.8080069501 0 -3.1821224294 3.6814927763 -0.3869476067 0 -3.0272382682 -2.6990240816 -0.5225728865 0 3.1687904242 -3.1903851077 0.9870520031 0 -2.6865364923 2.3921549185 1.288625719 0 -3.6284632014 1.5919796759 0.0070976398 0 -1.5921767073 -2.0979549518 0.9944193889 0 -0.8932503696 -2.3276126662 -0.6265696731 0 2.7405974727 1.4446072207 -0.9176445637 0 1.9344321214 0.9677516675 0.594129402 0 2.2938471589 -1.3533841161 1.760334158 0 1.4387192977 -2.0312781833 0.3741649794 0 -2.3828076952 4.3974234784 -0.1854755242 0 -3.3163636642 3.6032193603 -1.4677552221 0 -4.1089201397 4.0598922569 0.0532507356 0 -3.1987131586 -2.5505520766 -1.59067967 0 -2.9239274934 -3.7707569313 -0.3319448165 0 -3.8970966454 -2.3313295287 0.0258033271 0 4.1616244712 -3.0373773143 1.4177859886 0 2.6069240327 -3.8404910176 1.6633970732 0 3.2869778342 -3.7135523161 0.0346602143 Gaussian 16 8-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 84 C1[X(C7H17O2PS3)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=checkguess=read td=(singlets,nstates=10) 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 0 243.24246099999993 AuxInfo=1/0/N:7;8;9;10;11;12;13;5;6;4;1;2;3;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30/rA:30nS0S0S0P0O0O0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6567,.324,-1.3711;3.3611,-.7659,-.3286;-.3468,.5003,1.9665;-.8685,.5458,.0874;-1.6164,1.8749,-.4218;-1.9587,-.5671,-.3625;-2.8484,2.3309,.2089;-1.773,-1.9771,-.0775;2.2167,.6386,-.4062;2.4274,-1.8686,.808;-3.1821,3.6815,-.3869;-3.0272,-2.699,-.5226;3.1688,-3.1904,.9871;-2.6865,2.3922,1.2886;-3.6285,1.592,.0071;-1.5922,-2.098,.9944;-.8932,-2.3276,-.6266;2.7406,1.4446,-.9176;1.9344,.9678,.5941;2.2938,-1.3534,1.7603;1.4387,-2.0313,.3742;-2.3828,4.3974,-.1855;-3.3164,3.6032,-1.4678;-4.1089,4.0599,.0533;-3.1987,-2.5506,-1.5907;-2.9239,-3.7708,-.3319;-3.8971,-2.3313,.0258;4.1616,-3.0374,1.4178;2.6069,-3.8405,1.6634;3.287,-3.7136,.0347; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum Phorate CONF798 gas Redundant internal coordinates found in file. (old form). 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 32 32 32 31 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 1 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 13.6000000 12.9400000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 433 A 420 A 420 660 433 69 69 1384.8008064108 30 30 30 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0307276338 0.000000 3.096576 0.000000 3.489729 4.540873 0.000000 2.121919 4.447803 1.950772 0.000000 2.910943 5.635454 3.034047 1.607857 0.000000 2.941360 5.323614 3.026885 1.621575 2.466622 0.000000 4.337025 6.959688 3.563493 2.668626 1.457210 3.084915 0.000000 3.587755 5.280988 3.514189 2.685202 3.870557 1.450456 4.449457 0.000000 1.861152 1.813379 3.495860 3.125848 4.027627 4.346274 5.375687 4.782071 0.000000 3.562548 1.838290 3.827586 4.148701 5.646148 4.722529 6.769748 4.294137 2.793712 0.000000 5.193999 7.911788 4.868018 3.925611 2.390878 4.421311 1.513398 5.839619 6.197337 7.981120 0.000000 4.840442 6.677207 4.859623 3.944738 4.787644 2.390061 5.085996 1.514059 6.217131 5.675705 6.383837 0.000000 4.921670 2.765114 5.190404 5.573886 7.109183 5.915590 8.203496 5.198712 4.184380 1.526060 9.457519 6.396184 0.000000 4.746430 7.011592 3.084283 2.856109 2.082820 3.466020 1.093549 4.668108 5.476258 6.673643 2.171530 5.414483 8.095712 0.000000 4.676494 7.384177 3.974942 2.952681 2.076600 2.754337 1.093254 4.023464 5.936835 7.020742 2.172684 4.365173 8.368631 1.780399 0.000000 4.064364 5.297107 3.040865 2.887188 4.217815 2.078247 4.670144 1.093735 4.894744 4.030471 6.151270 2.173005 4.884697 4.630904 4.328612 0.000000 3.160330 4.541694 3.875552 2.960868 4.269220 2.074677 5.120804 1.094683 4.303389 3.646330 6.434726 2.168563 4.455146 5.400005 4.821424 1.780125 0.000000 2.409194 2.370327 4.329255 3.852728 4.406217 5.141860 5.769902 5.725963 1.088840 3.748741 6.353260 7.112924 5.029351 5.934582 6.437531 5.914277 5.245876 0.000000 2.430932 2.427412 2.702998 2.879466 3.803111 4.292737 4.988228 4.782087 1.090288 2.886781 5.874184 6.269804 4.355242 4.885141 5.628505 4.689964 4.510579 1.778413 0.000000 3.911546 2.418186 3.232947 4.050456 5.520313 4.817574 6.513385 4.506203 2.944160 1.090957 7.742548 5.944440 2.176709 6.249463 6.842716 4.030160 4.099271 3.898706 2.622381 0.000000 3.033989 2.406330 3.483219 3.470853 5.022537 3.772140 6.118477 3.243778 2.888382 1.091909 7.386963 4.603781 2.170785 6.117249 6.240118 3.094429 2.554871 3.930068 3.047671 1.764157 0.000000 5.218901 7.724820 4.895281 4.147606 2.646919 4.985764 2.154697 6.404544 5.944156 7.961667 1.091811 7.133617 9.474698 2.507255 3.075591 6.648849 6.902134 5.958563 5.568572 7.663489 7.499698 0.000000 5.152426 8.060730 5.499130 4.214055 2.640236 4.522880 2.156093 5.954402 6.366376 8.252929 1.091921 6.379282 9.707542 3.075873 2.513500 6.445038 6.461721 6.453604 6.226389 8.152481 7.599411 1.773846 0.000000 6.220652 8.901413 5.521276 4.780206 3.348470 5.119126 2.145317 6.474486 7.206247 8.856653 1.093579 6.869102 10.315211 2.516083 2.514669 6.718547 7.183516 7.395826 6.809992 8.556467 8.245098 1.774931 1.774868 0.000000 4.814058 6.914381 5.485865 4.222914 4.843014 2.641967 5.214390 2.156681 6.395379 6.154057 6.347254 1.091925 6.899217 5.743089 4.460734 3.077099 2.508858 7.189554 6.595531 6.544519 5.063204 7.135451 6.156123 6.872333 0.000000 5.537834 6.966371 5.492395 4.799286 5.795802 3.346026 6.126066 2.146287 6.773081 5.792665 7.456924 1.093446 6.260814 6.376840 5.419434 2.516161 2.508609 7.722041 6.849433 6.119354 4.749428 8.187395 7.471251 7.929165 1.774492 0.000000 5.453344 7.433517 4.938516 4.177795 4.805656 2.649636 4.782241 2.155898 6.810744 6.389505 6.069233 1.092048 7.182530 5.037011 3.932540 2.511043 3.073873 7.694594 6.724110 6.503288 5.355588 6.900277 6.147100 6.394790 1.774490 1.773977 0.000000 5.600162 2.974919 5.756964 6.317542 7.803884 6.835952 8.911846 6.211265 4.541222 2.178380 10.115874 7.453806 1.093006 8.740355 9.170957 5.845338 5.498629 5.249928 4.656163 2.538063 3.084735 10.033758 10.408851 10.983401 7.966331 7.335152 8.208478 0.000000 5.509538 3.740274 5.259201 5.813946 7.406122 5.971967 8.364383 5.068196 4.949562 2.156940 9.710675 6.150219 1.093515 8.185784 8.434164 4.595260 4.447917 5.883189 4.971396 2.508608 2.509995 9.807089 10.014903 10.493388 6.779261 5.880185 6.874705 1.767034 0.000000 5.019635 2.970849 5.890113 5.950866 7.448678 6.129854 8.614479 5.350818 4.503481 2.177347 9.834313 6.419432 1.093034 8.633363 8.716235 5.228522 4.453354 5.273711 4.904793 3.087823 2.522176 9.898629 9.969780 10.729683 6.786640 6.221979 7.315842 1.770665 1.769568 0.000000 C7H17O2PS3 C1 1 C1 1 C1 1 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 0 243.24246099999993 AuxInfo=1/0/N:7;8;9;10;11;12;13;5;6;4;1;2;3;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30/rA:30nS0S0S0P0O0O0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3602,-.791,-1.3908;-3.2899,-1.201,-.4757;.4118,-.2189,1.964;.9808,-.1008,.1018;2.3332,-.8773,-.29;1.3622,1.3865,-.4195;3.5883,-.589,.3919;.4606,2.51,-.2497;-1.5826,-1.81,-.4259;-3.1211,.2924,.5829;4.6022,-1.6038,-.0903;1.1838,3.7492,-.733;-4.4466,1.046,.6463;3.4243,-.6599,1.4708;3.8844,.4335,.1432;.1869,2.5841,.8066;-.4433,2.3194,-.8371;-1.5874,-2.8001,-.8791;-1.2244,-1.8838,.6013;-2.7915,-.02,1.5748;-2.3369,.9177,.1514;4.2777,-2.6168,.1561;4.7338,-1.5328,-1.1719;5.5665,-1.4192,.3914;1.4636,3.6469,-1.7835;.5322,4.6212,-.6294;2.0882,3.92,-.1452;-5.2392,.4267,1.0739;-4.3376,1.9328,1.2768;-4.7672,1.3733,-.3461; 0.6581278 0.2903171 0.2472594 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 420 RedAO= T EigKep= 1.35D-05 NBF= 420 NBsUse= 420 1.00D-06 EigRej= -1.00D+00 NBFU= 420 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 422 422 422 422 422 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1963.68459558563 -1963.68459559 1 1.959591275694e+03 -7.419511568737e+03 2.111465618681e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324237380 LenY= 11324049450 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.6474 266.78 0.0036 0.000 68 70 -0.19613 69 70 0.66287 69 71 -0.10070 -1963.51380559 2 Singlet-A 4.9520 250.37 0.0022 0.000 67 70 0.15113 68 70 0.60391 69 70 0.15426 69 71 -0.24853 3 Singlet-A 5.0449 245.76 0.0264 0.000 68 70 0.24223 69 70 0.17440 69 71 0.59728 69 72 -0.14194 4 Singlet-A 5.2642 235.52 0.0412 0.000 67 70 0.65401 68 70 -0.10570 68 76 0.10344 5 Singlet-A 5.4939 225.68 0.0155 0.000 66 70 0.63506 68 70 0.11058 68 71 0.22783 6 Singlet-A 5.6344 220.05 0.0112 0.000 68 71 0.22580 69 72 0.37436 69 73 0.50747 69 74 -0.15020 7 Singlet-A 5.6437 219.69 0.0005 0.000 66 70 -0.23018 68 71 0.58757 68 72 -0.10397 69 72 -0.16778 69 73 -0.17045 8 Singlet-A 5.7872 214.24 0.0082 0.000 67 71 0.41901 69 71 -0.17015 69 72 -0.38004 69 73 0.20534 69 74 -0.15406 69 75 0.17249 9 Singlet-A 5.8595 211.60 0.0112 0.000 67 71 0.51373 67 72 -0.10235 69 72 0.30237 69 73 -0.27901 69 76 0.12893 10 Singlet-A 6.0041 206.50 0.0325 0.000 69 72 0.18186 69 73 -0.17761 69 74 -0.26297 69 75 0.51325 69 78 -0.19084 69 79 0.12285 PT4745.700S Sun Sep 8 19:38:55 2024 -88.86599 -88.84762 -88.81502 -77.19414 -19.16476 -19.16175 -10.24355 -10.24037 -10.23792 -10.20113 -10.17792 -10.17413 -10.17292 -7.95250 -7.93383 -7.90291 -6.67657 -5.91610 -5.91261 -5.90647 -5.89788 -5.89411 -5.88736 -5.86723 -5.85966 -5.85941 -4.83880 -4.83792 -4.83686 -1.08685 -1.04536 -0.83319 -0.80318 -0.77824 -0.77226 -0.73855 -0.70945 -0.66008 -0.64439 -0.63640 -0.59101 -0.57313 -0.53654 -0.50190 -0.49406 -0.48414 -0.46385 -0.45996 -0.45000 -0.44691 -0.43400 -0.41645 -0.40738 -0.40003 -0.39463 -0.38933 -0.38521 -0.37061 -0.36736 -0.36089 -0.35572 -0.34593 -0.32475 -0.32361 -0.31032 -0.27342 -0.25481 -0.24904 -0.23245 -0.02911 -0.01279 0.00087 0.00194 0.01113 0.01679 0.01852 0.01971 0.02400 0.03315 0.03709 0.04020 0.04175 0.04352 0.05110 0.05190 0.05724 0.06088 0.06442 0.06873 0.07120 0.07481 0.07744 0.08241 0.08813 0.09078 0.09319 0.09476 0.10308 0.10581 0.10797 0.11112 0.11554 0.11911 0.12392 0.12932 0.13260 0.13345 0.13931 0.14557 0.14972 0.15383 0.15497 0.15751 0.16479 0.16539 0.17060 0.17305 0.17657 0.17945 0.18465 0.19157 0.19411 0.19707 0.20246 0.20668 0.21280 0.21695 0.22275 0.22649 0.22696 0.23295 0.23997 0.24138 0.24334 0.24816 0.25769 0.26231 0.27142 0.27733 0.28260 0.29206 0.29500 0.30253 0.31388 0.31833 0.32247 0.32685 0.33149 0.33690 0.34202 0.35190 0.35386 0.36807 0.37152 0.37536 0.37838 0.38258 0.38327 0.39802 0.40264 0.41038 0.42224 0.42298 0.42914 0.43201 0.44549 0.46213 0.47498 0.48286 0.49470 0.49920 0.50801 0.51218 0.53317 0.53913 0.54498 0.54959 0.55839 0.56065 0.59029 0.59768 0.60444 0.61157 0.62792 0.63017 0.63325 0.63804 0.65142 0.65553 0.66130 0.66604 0.67440 0.68231 0.68924 0.69784 0.70245 0.70977 0.71759 0.72357 0.72999 0.73812 0.74688 0.75329 0.76007 0.77122 0.79047 0.79393 0.82488 0.82939 0.84265 0.84752 0.85675 0.86442 0.87835 0.87913 0.88710 0.89497 0.90599 0.91965 0.92326 0.94172 0.95850 0.97800 0.98286 0.98573 1.00331 1.01869 1.03421 1.04725 1.05836 1.06520 1.07620 1.11237 1.11620 1.12160 1.12967 1.17135 1.18624 1.20325 1.22338 1.23386 1.25572 1.25879 1.25975 1.27966 1.29996 1.31371 1.34300 1.40671 1.44659 1.45035 1.45394 1.48358 1.48851 1.52256 1.53042 1.53382 1.53779 1.54043 1.54789 1.55126 1.55769 1.56269 1.58787 1.59677 1.60295 1.60607 1.61914 1.62699 1.63361 1.63571 1.64255 1.64537 1.65359 1.66601 1.67056 1.69143 1.70316 1.71036 1.71325 1.73988 1.74842 1.75442 1.76772 1.78467 1.79703 1.80733 1.81145 1.82457 1.84288 1.85051 1.85620 1.86273 1.86918 1.89470 1.93276 1.94293 1.96202 1.97109 1.98557 2.00671 2.01544 2.03844 2.05172 2.06204 2.07095 2.08627 2.10049 2.10975 2.14609 2.16383 2.17399 2.17529 2.19940 2.24931 2.25495 2.28089 2.32317 2.32816 2.34708 2.44440 2.45016 2.45588 2.46236 2.46766 2.48200 2.48905 2.49803 2.50186 2.52359 2.54278 2.54730 2.55801 2.56772 2.57272 2.57549 2.58808 2.60369 2.60964 2.62249 2.63072 2.63777 2.64623 2.65699 2.66333 2.67460 2.70736 2.77804 2.78649 2.79762 2.81596 2.83904 2.86688 2.88455 2.91319 2.92699 2.93577 2.97593 2.99013 3.03706 3.04879 3.08765 3.11292 3.12623 3.21145 3.22135 3.24719 3.28968 3.32656 3.43834 3.70164 3.75341 3.79399 3.79668 3.79854 3.80230 3.80283 3.80492 3.80694 3.80889 3.97339 4.00443 4.16047 4.20802 4.22065 5.02979 5.03996 5.09614 5.11834 5.46114 5.50476 7.18504 7.89092 7.94666 7.96883 13.94748 13.97389 14.01469 17.34307 17.34878 17.35931 17.38659 17.44634 17.45185 17.46459 17.49151 17.51233 23.77514 23.83718 23.84311 23.85354 23.95407 23.95739 23.95816 49.88950 49.89699 163.31974 189.06162 189.13020 189.16310 1-A. 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 S S S P O O C C C C C C C H H H H H H H H H H H H H H H H H 0.359086 0.122077 -0.003781 -0.986028 0.126069 -0.043187 -0.230061 0.034288 -0.314633 -0.322669 -0.500608 -0.527536 -0.653459 0.191268 0.180282 0.198761 0.171024 0.219026 0.208951 0.218164 0.190658 0.154222 0.154091 0.146535 0.154032 0.147992 0.149091 0.154061 0.146750 0.155535 -0.00000 1.4344 2.0516 -0.0060 2.5034 -104.0862 -103.2429 -118.3612 -3.9060 -1.5364 -0.2855 4.4772 5.3205 -9.7978 -3.9060 -1.5364 -0.2855 75.8881 17.0336 -8.4031 6.0398 11.4245 18.2557 3.3110 2.9845 -7.3189 -3.9789 -4081.9413 -1555.1671 -761.5722 -116.7071 -18.5366 12.1680 7.8132 -25.2047 -4.6825 -1002.7591 -841.6586 -400.5234 -3.1878 10.6030 2.1803 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-FUENLABRADA ALCAMI 2024-09-08T00:00:00.000 0 Electronic spectrum Phorate CONF798 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1963.6845956 RMSD=5.946e-09 PG=C01 [X(C7H17O2P1S3)] 0 0.6566588931 0.3240036919 -1.3711474718 0 3.3610775374 -0.7659238891 -0.3285724879 0 -0.3468411969 0.5003125635 1.9665328941 0 -0.8685046152 0.5457897139 0.0873542759 0 -1.6164302015 1.8749232784 -0.4217784357 0 -1.9587149521 -0.5671154766 -0.3625217563 0 -2.8484273093 2.3309247924 0.2088606889 0 -1.7730063506 -1.9771089069 -0.0774728697 0 2.2167315192 0.6386344075 -0.4062289951 0 2.4274412254 -1.8685666495 0.8080069501 0 -3.1821224294 3.6814927763 -0.3869476067 0 -3.0272382682 -2.6990240816 -0.5225728865 0 3.1687904242 -3.1903851077 0.9870520031 0 -2.6865364923 2.3921549185 1.288625719 0 -3.6284632014 1.5919796759 0.0070976398 0 -1.5921767073 -2.0979549518 0.9944193889 0 -0.8932503696 -2.3276126662 -0.6265696731 0 2.7405974727 1.4446072207 -0.9176445637 0 1.9344321214 0.9677516675 0.594129402 0 2.2938471589 -1.3533841161 1.760334158 0 1.4387192977 -2.0312781833 0.3741649794 0 -2.3828076952 4.3974234784 -0.1854755242 0 -3.3163636642 3.6032193603 -1.4677552221 0 -4.1089201397 4.0598922569 0.0532507356 0 -3.1987131586 -2.5505520766 -1.59067967 0 -2.9239274934 -3.7707569313 -0.3319448165 0 -3.8970966454 -2.3313295287 0.0258033271 0 4.1616244712 -3.0373773143 1.4177859886 0 2.6069240327 -3.8404910176 1.6633970732 0 3.2869778342 -3.7135523161 0.0346602143 Gaussian 16 8-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 84 C1[X(C7H17O2PS3)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=checkguess=read 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 0 243.24246099999993 AuxInfo=1/0/N:7;8;9;10;11;12;13;5;6;4;1;2;3;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30/rA:30nS0S0S0P0O0O0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6567,.324,-1.3711;3.3611,-.7659,-.3286;-.3468,.5003,1.9665;-.8685,.5458,.0874;-1.6164,1.8749,-.4218;-1.9587,-.5671,-.3625;-2.8484,2.3309,.2089;-1.773,-1.9771,-.0775;2.2167,.6386,-.4062;2.4274,-1.8686,.808;-3.1821,3.6815,-.3869;-3.0272,-2.699,-.5226;3.1688,-3.1904,.9871;-2.6865,2.3922,1.2886;-3.6285,1.592,.0071;-1.5922,-2.098,.9944;-.8932,-2.3276,-.6266;2.7406,1.4446,-.9176;1.9344,.9678,.5941;2.2938,-1.3534,1.7603;1.4387,-2.0313,.3742;-2.3828,4.3974,-.1855;-3.3164,3.6032,-1.4678;-4.1089,4.0599,.0533;-3.1987,-2.5506,-1.5907;-2.9239,-3.7708,-.3319;-3.8971,-2.3313,.0258;4.1616,-3.0374,1.4178;2.6069,-3.8405,1.6634;3.287,-3.7136,.0347; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Phorate CONF798 gas Redundant internal coordinates found in file. (old form). 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 32 32 32 31 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 1 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 13.6000000 12.9400000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 770 A 692 A 692 997 770 69 69 1384.8008064108 30 30 30 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0307276338 0.000000 3.096576 0.000000 3.489729 4.540873 0.000000 2.121919 4.447803 1.950772 0.000000 2.910943 5.635454 3.034047 1.607857 0.000000 2.941360 5.323614 3.026885 1.621575 2.466622 0.000000 4.337025 6.959688 3.563493 2.668626 1.457210 3.084915 0.000000 3.587755 5.280988 3.514189 2.685202 3.870557 1.450456 4.449457 0.000000 1.861152 1.813379 3.495860 3.125848 4.027627 4.346274 5.375687 4.782071 0.000000 3.562548 1.838290 3.827586 4.148701 5.646148 4.722529 6.769748 4.294137 2.793712 0.000000 5.193999 7.911788 4.868018 3.925611 2.390878 4.421311 1.513398 5.839619 6.197337 7.981120 0.000000 4.840442 6.677207 4.859623 3.944738 4.787644 2.390061 5.085996 1.514059 6.217131 5.675705 6.383837 0.000000 4.921670 2.765114 5.190404 5.573886 7.109183 5.915590 8.203496 5.198712 4.184380 1.526060 9.457519 6.396184 0.000000 4.746430 7.011592 3.084283 2.856109 2.082820 3.466020 1.093549 4.668108 5.476258 6.673643 2.171530 5.414483 8.095712 0.000000 4.676494 7.384177 3.974942 2.952681 2.076600 2.754337 1.093254 4.023464 5.936835 7.020742 2.172684 4.365173 8.368631 1.780399 0.000000 4.064364 5.297107 3.040865 2.887188 4.217815 2.078247 4.670144 1.093735 4.894744 4.030471 6.151270 2.173005 4.884697 4.630904 4.328612 0.000000 3.160330 4.541694 3.875552 2.960868 4.269220 2.074677 5.120804 1.094683 4.303389 3.646330 6.434726 2.168563 4.455146 5.400005 4.821424 1.780125 0.000000 2.409194 2.370327 4.329255 3.852728 4.406217 5.141860 5.769902 5.725963 1.088840 3.748741 6.353260 7.112924 5.029351 5.934582 6.437531 5.914277 5.245876 0.000000 2.430932 2.427412 2.702998 2.879466 3.803111 4.292737 4.988228 4.782087 1.090288 2.886781 5.874184 6.269804 4.355242 4.885141 5.628505 4.689964 4.510579 1.778413 0.000000 3.911546 2.418186 3.232947 4.050456 5.520313 4.817574 6.513385 4.506203 2.944160 1.090957 7.742548 5.944440 2.176709 6.249463 6.842716 4.030160 4.099271 3.898706 2.622381 0.000000 3.033989 2.406330 3.483219 3.470853 5.022537 3.772140 6.118477 3.243778 2.888382 1.091909 7.386963 4.603781 2.170785 6.117249 6.240118 3.094429 2.554871 3.930068 3.047671 1.764157 0.000000 5.218901 7.724820 4.895281 4.147606 2.646919 4.985764 2.154697 6.404544 5.944156 7.961667 1.091811 7.133617 9.474698 2.507255 3.075591 6.648849 6.902134 5.958563 5.568572 7.663489 7.499698 0.000000 5.152426 8.060730 5.499130 4.214055 2.640236 4.522880 2.156093 5.954402 6.366376 8.252929 1.091921 6.379282 9.707542 3.075873 2.513500 6.445038 6.461721 6.453604 6.226389 8.152481 7.599411 1.773846 0.000000 6.220652 8.901413 5.521276 4.780206 3.348470 5.119126 2.145317 6.474486 7.206247 8.856653 1.093579 6.869102 10.315211 2.516083 2.514669 6.718547 7.183516 7.395826 6.809992 8.556467 8.245098 1.774931 1.774868 0.000000 4.814058 6.914381 5.485865 4.222914 4.843014 2.641967 5.214390 2.156681 6.395379 6.154057 6.347254 1.091925 6.899217 5.743089 4.460734 3.077099 2.508858 7.189554 6.595531 6.544519 5.063204 7.135451 6.156123 6.872333 0.000000 5.537834 6.966371 5.492395 4.799286 5.795802 3.346026 6.126066 2.146287 6.773081 5.792665 7.456924 1.093446 6.260814 6.376840 5.419434 2.516161 2.508609 7.722041 6.849433 6.119354 4.749428 8.187395 7.471251 7.929165 1.774492 0.000000 5.453344 7.433517 4.938516 4.177795 4.805656 2.649636 4.782241 2.155898 6.810744 6.389505 6.069233 1.092048 7.182530 5.037011 3.932540 2.511043 3.073873 7.694594 6.724110 6.503288 5.355588 6.900277 6.147100 6.394790 1.774490 1.773977 0.000000 5.600162 2.974919 5.756964 6.317542 7.803884 6.835952 8.911846 6.211265 4.541222 2.178380 10.115874 7.453806 1.093006 8.740355 9.170957 5.845338 5.498629 5.249928 4.656163 2.538063 3.084735 10.033758 10.408851 10.983401 7.966331 7.335152 8.208478 0.000000 5.509538 3.740274 5.259201 5.813946 7.406122 5.971967 8.364383 5.068196 4.949562 2.156940 9.710675 6.150219 1.093515 8.185784 8.434164 4.595260 4.447917 5.883189 4.971396 2.508608 2.509995 9.807089 10.014903 10.493388 6.779261 5.880185 6.874705 1.767034 0.000000 5.019635 2.970849 5.890113 5.950866 7.448678 6.129854 8.614479 5.350818 4.503481 2.177347 9.834313 6.419432 1.093034 8.633363 8.716235 5.228522 4.453354 5.273711 4.904793 3.087823 2.522176 9.898629 9.969780 10.729683 6.786640 6.221979 7.315842 1.770665 1.769568 0.000000 C7H17O2PS3 C1 1 C1 1 C1 1 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 0 243.24246099999993 AuxInfo=1/0/N:7;8;9;10;11;12;13;5;6;4;1;2;3;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30/rA:30nS0S0S0P0O0O0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3602,-.791,-1.3908;-3.2899,-1.201,-.4757;.4118,-.2189,1.964;.9808,-.1008,.1018;2.3332,-.8773,-.29;1.3622,1.3865,-.4195;3.5883,-.589,.3919;.4606,2.51,-.2497;-1.5826,-1.81,-.4259;-3.1211,.2924,.5829;4.6022,-1.6038,-.0903;1.1838,3.7492,-.733;-4.4466,1.046,.6463;3.4243,-.6599,1.4708;3.8844,.4335,.1432;.1869,2.5841,.8066;-.4433,2.3194,-.8371;-1.5874,-2.8001,-.8791;-1.2244,-1.8838,.6013;-2.7915,-.02,1.5748;-2.3369,.9177,.1514;4.2777,-2.6168,.1561;4.7338,-1.5328,-1.1719;5.5665,-1.4192,.3914;1.4636,3.6469,-1.7835;.5322,4.6212,-.6294;2.0882,3.92,-.1452;-5.2392,.4267,1.0739;-4.3376,1.9328,1.2768;-4.7672,1.3733,-.3461; 0.6581278 0.2903171 0.2472594 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 692 RedAO= T EigKep= 8.52D-06 NBF= 692 NBsUse= 692 1.00D-06 EigRej= -1.00D+00 NBFU= 692 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 748 748 748 748 748 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1963.68891411425 -1963.75801107284 -0.069096958594 -1963.75288575670 0.005125316138 -1963.76067234314 -0.007786586434 -1963.76082793934 -0.000155596200 -1963.76084540085 -0.000017461513 -1963.76084633150 -0.000000930647 -1963.76084640031 -0.000000068815 -1963.76084641213 -0.000000011814 -1963.76084641283 -0.000000000698 -1963.76084641303 -0.000000000207 -1963.76084641 11 1.959331529384e+03 -7.419932731149e+03 2.112070276575e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323421512 LenY= 11322827842 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT3767S Sun Sep 8 19:46:49 2024 -88.86320 -88.84632 -88.81105 -77.18070 -19.16291 -19.16010 -10.24020 -10.23767 -10.23367 -10.19840 -10.17593 -10.17254 -10.17094 -7.94878 -7.93139 -7.89841 -6.65936 -5.91186 -5.90889 -5.90373 -5.89511 -5.89171 -5.88572 -5.86177 -5.85575 -5.85555 -4.82193 -4.82123 -4.81984 -1.07927 -1.03947 -0.82816 -0.79807 -0.77501 -0.77000 -0.73205 -0.70366 -0.65602 -0.64143 -0.63381 -0.58843 -0.56958 -0.53213 -0.49882 -0.49222 -0.48044 -0.46214 -0.45684 -0.44774 -0.44441 -0.43164 -0.41397 -0.40610 -0.39883 -0.39347 -0.38785 -0.38404 -0.36856 -0.36583 -0.35887 -0.35367 -0.34392 -0.32329 -0.32224 -0.30813 -0.27162 -0.25288 -0.24780 -0.23164 -0.02871 -0.01320 0.00057 0.00203 0.01002 0.01555 0.01696 0.01928 0.02282 0.03160 0.03553 0.03827 0.03998 0.04197 0.04961 0.05154 0.05562 0.05889 0.06310 0.06687 0.06974 0.07257 0.07581 0.08005 0.08522 0.08838 0.08972 0.09192 0.10068 0.10282 0.10515 0.10941 0.11177 0.11569 0.11937 0.12606 0.12764 0.12986 0.13585 0.14128 0.14487 0.15033 0.15149 0.15352 0.15841 0.15938 0.16536 0.16678 0.17256 0.17343 0.17795 0.18537 0.18670 0.18835 0.19521 0.19801 0.19970 0.20573 0.21311 0.21772 0.22023 0.22429 0.22626 0.22817 0.23046 0.23641 0.24006 0.24623 0.25133 0.25337 0.25517 0.26023 0.27119 0.27795 0.28383 0.28695 0.28929 0.29355 0.29421 0.29588 0.30304 0.31004 0.31154 0.31281 0.31764 0.32705 0.32913 0.33263 0.33833 0.34156 0.34408 0.34742 0.34922 0.35103 0.35436 0.36112 0.36374 0.36768 0.37472 0.37848 0.38478 0.39548 0.39961 0.40422 0.41194 0.41653 0.42195 0.42325 0.42696 0.42908 0.43809 0.44174 0.45440 0.45507 0.46958 0.47491 0.48062 0.48466 0.49087 0.49458 0.50103 0.50961 0.51215 0.51752 0.52028 0.52352 0.53376 0.53678 0.54180 0.54757 0.55215 0.55674 0.56506 0.57414 0.58115 0.58825 0.59147 0.59496 0.60231 0.60503 0.60878 0.61518 0.61810 0.62411 0.63422 0.64107 0.64331 0.65051 0.65802 0.65932 0.66259 0.67671 0.67915 0.68948 0.69543 0.69685 0.70072 0.70890 0.71781 0.72345 0.72585 0.73347 0.74936 0.74974 0.75645 0.76150 0.77184 0.78642 0.78704 0.80188 0.80805 0.81968 0.82297 0.83148 0.84051 0.84330 0.85110 0.85958 0.87065 0.87491 0.88084 0.88408 0.89262 0.89703 0.90323 0.91678 0.93048 0.93251 0.94555 0.95167 0.96417 0.96922 0.97024 0.98625 0.98823 1.00019 1.01360 1.02191 1.02931 1.03257 1.04657 1.05126 1.05433 1.06048 1.06677 1.06986 1.07678 1.08593 1.08992 1.09608 1.10218 1.10419 1.10674 1.11307 1.11755 1.12240 1.12432 1.12977 1.13328 1.13681 1.14137 1.14495 1.14845 1.15480 1.16486 1.17047 1.17419 1.17782 1.18600 1.18886 1.19705 1.21083 1.21884 1.22374 1.22586 1.22989 1.23895 1.24487 1.24673 1.25106 1.26122 1.26655 1.26997 1.27118 1.27882 1.28629 1.30010 1.30206 1.30439 1.32251 1.32523 1.33285 1.33775 1.34471 1.34804 1.35794 1.36000 1.36829 1.37811 1.38330 1.39012 1.39512 1.40856 1.41262 1.41743 1.43351 1.43938 1.44810 1.45864 1.46666 1.48353 1.48908 1.49716 1.49877 1.50423 1.50976 1.52120 1.53375 1.55817 1.57509 1.58153 1.59810 1.60146 1.61042 1.63089 1.64796 1.66099 1.67030 1.68243 1.69704 1.70521 1.71844 1.72403 1.73067 1.73687 1.75128 1.76030 1.78876 1.79295 1.80250 1.80638 1.81540 1.83178 1.83539 1.84450 1.86240 1.87264 1.88574 1.89416 1.90233 1.91021 1.92362 1.93329 1.94220 1.95722 1.97094 1.98145 1.98827 2.00249 2.01224 2.01441 2.02590 2.03163 2.04208 2.05823 2.06127 2.07838 2.09357 2.11059 2.12246 2.13232 2.14686 2.15616 2.16445 2.16630 2.17824 2.19235 2.20646 2.20778 2.21961 2.22221 2.24450 2.25184 2.25453 2.28252 2.29896 2.31078 2.31700 2.32997 2.34045 2.35596 2.37950 2.39309 2.40771 2.44006 2.44216 2.47676 2.49035 2.50874 2.52507 2.54597 2.63698 2.65222 2.65719 2.66876 2.67375 2.69374 2.71969 2.78709 2.79217 2.80783 2.84864 2.85828 2.87920 2.88030 2.88815 2.91919 2.92000 2.92994 2.93143 2.94397 2.97739 2.98473 3.00346 3.00863 3.00921 3.05066 3.05803 3.06927 3.07514 3.08142 3.10367 3.11398 3.12307 3.14919 3.15669 3.17370 3.17831 3.18791 3.19580 3.20634 3.21808 3.22492 3.23276 3.24347 3.24869 3.26541 3.28876 3.30455 3.30939 3.32063 3.32901 3.33616 3.35042 3.35425 3.36041 3.36875 3.38737 3.40194 3.42807 3.43862 3.49805 3.51354 3.52630 3.53536 3.55415 3.56380 3.59918 3.60829 3.64181 3.65247 3.67282 3.67695 3.68459 3.72801 3.77723 3.81690 3.82596 3.83307 3.84057 3.84873 3.86269 3.89122 3.89892 3.92170 3.92637 3.94865 4.05647 4.07149 4.08307 4.11871 4.12315 4.12810 4.18793 4.24726 4.25972 4.27468 4.28031 4.28472 4.28640 4.29315 4.29586 4.30076 4.31383 4.31597 4.31690 4.33029 4.34418 4.34643 4.36441 4.36908 4.37769 4.38990 4.39280 4.42021 4.45508 4.47364 4.47906 4.48790 4.50004 4.51294 4.52173 4.53024 4.53825 4.54864 4.59280 4.59900 4.60365 4.61511 4.62898 4.63333 4.63856 4.64800 4.66015 4.66932 4.68466 4.74087 4.75232 4.76970 4.78911 4.81102 4.81502 4.83181 4.86171 4.87254 4.90049 4.92393 4.99070 5.05639 5.11229 5.13690 5.17840 5.20982 5.22390 5.23502 5.25038 5.26566 5.28426 5.31649 5.34197 5.35878 5.41992 5.43816 5.46642 5.47973 5.51019 5.53327 5.55146 5.56352 5.59223 5.61523 5.64583 5.70621 5.73887 5.74018 5.74063 5.74606 5.74927 5.76065 5.76706 5.80706 5.83724 5.86426 5.86838 5.90329 5.95962 6.26788 6.34735 6.43854 7.14521 7.16301 7.17414 7.18879 7.19273 7.19813 7.20612 7.20861 7.28959 7.32059 7.40996 7.41538 7.42265 7.42817 7.44314 7.52607 7.65419 7.72556 7.73354 7.74912 7.78910 7.82311 7.87154 7.88356 7.93020 7.94553 8.02742 8.05297 8.15879 8.18180 8.19324 8.20636 8.21284 8.21984 8.25157 8.26342 8.38385 8.39141 8.40154 14.23576 14.27661 14.31765 14.39222 14.40517 14.42524 14.43769 14.47343 14.49365 14.72483 14.78468 14.90577 14.94069 17.42745 17.47986 17.52308 17.56075 17.71691 17.80886 17.88767 17.91302 17.94695 24.00149 24.16414 24.22399 24.22900 24.43205 24.48492 24.49088 50.17276 50.18098 164.08922 189.30895 189.35413 189.37450 1-A. 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 S S S P O O C C C C C C C H H H H H H H H H H H H H H H H H -0.276864 -0.344501 -0.671222 0.960299 -0.393208 -0.539382 0.112303 0.096628 -0.160792 -0.169573 -0.510779 -0.577344 -0.515587 0.187806 0.174869 0.196655 0.181541 0.172925 0.263064 0.206197 0.232815 0.148480 0.148627 0.150535 0.149433 0.149658 0.147753 0.162753 0.149891 0.167019 -0.00000 1.4662 1.9797 -0.1641 2.4690 -103.5840 -102.8684 -117.2269 -3.8244 -1.7089 -0.2683 4.3091 5.0247 -9.3338 -3.8244 -1.7089 -0.2683 74.1513 15.7280 -8.6364 6.8085 10.8780 16.9782 3.4589 2.6727 -7.2380 -3.7128 -4083.1915 -1557.3857 -757.4836 -112.5530 -19.2316 12.1020 7.5767 -24.2705 -4.1367 -999.7139 -839.3677 -399.5169 -3.2417 10.0364 2.2244 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-FUENLABRADA ALCAMI 2024-09-08T00:00:00.000 0 Single Point Phorate CONF798 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1963.7608464 RMSD=6.882e-09 Dipole=-0.8961942,-0.371642,-0.0477662 Quadrupole=0.7903229,5.9532341,-6.743557,-0.9643147,1.3782837,-1.5252999 PG=C01 [X(C7H17O2P1S3)] 0 0.6566588931 0.3240036919 -1.3711474718 0 3.3610775374 -0.7659238891 -0.3285724879 0 -0.3468411969 0.5003125635 1.9665328941 0 -0.8685046152 0.5457897139 0.0873542759 0 -1.6164302015 1.8749232784 -0.4217784357 0 -1.9587149521 -0.5671154766 -0.3625217563 0 -2.8484273093 2.3309247924 0.2088606889 0 -1.7730063506 -1.9771089069 -0.0774728697 0 2.2167315192 0.6386344075 -0.4062289951 0 2.4274412254 -1.8685666495 0.8080069501 0 -3.1821224294 3.6814927763 -0.3869476067 0 -3.0272382682 -2.6990240816 -0.5225728865 0 3.1687904242 -3.1903851077 0.9870520031 0 -2.6865364923 2.3921549185 1.288625719 0 -3.6284632014 1.5919796759 0.0070976398 0 -1.5921767073 -2.0979549518 0.9944193889 0 -0.8932503696 -2.3276126662 -0.6265696731 0 2.7405974727 1.4446072207 -0.9176445637 0 1.9344321214 0.9677516675 0.594129402 0 2.2938471589 -1.3533841161 1.760334158 0 1.4387192977 -2.0312781833 0.3741649794 0 -2.3828076952 4.3974234784 -0.1854755242 0 -3.3163636642 3.6032193603 -1.4677552221 0 -4.1089201397 4.0598922569 0.0532507356 0 -3.1987131586 -2.5505520766 -1.59067967 0 -2.9239274934 -3.7707569313 -0.3319448165 0 -3.8970966454 -2.3313295287 0.0258033271 0 4.1616244712 -3.0373773143 1.4177859886 0 2.6069240327 -3.8404910176 1.6633970732 0 3.2869778342 -3.7135523161 0.0346602143