Gaussian 16 GINC-HAMILTON38 ALCAMI Optimization Demeton-S-methyl CONF44 gas EM64L-G16RevC.01 4-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 27 27 61 61 378 (5D, 7F) 6-311+G(d,p) 75 75 C1[X(C6H15O3PS2)] C1[X(C6H15O3PS2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 215.16616099999993 0 1 AuxInfo=1/0/N:7;8;9;10;11;12;4;5;6;3;1;2;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27/rA:27nS0S0P0O0O0O0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8897,1.6917,-.0966;-3.4468,.7264,-.0215;1.4216,-.3126,-.0273;1.4585,-.6271,1.5384;2.9886,-.2949,-.3651;.585,-1.1982,-.8624;-.8592,1.4998,-.6066;-1.7495,1.0335,.5296;-3.2484,-.8517,-.9042;-2.8774,-2.0247,-.0164;1.7922,-1.9375,1.9894;3.4036,-.1747,-1.7205;-.8912,.8202,-1.4548;-1.1659,2.4851,-.9567;-1.8096,1.7993,1.3037;-1.3518,.1386,1.0076;-4.2198,-1.0162,-1.3731;-2.5255,-.7393,-1.7131;-2.8996,-2.951,-.5925;-1.8671,-1.9243,.3764;-3.5703,-2.1236,.8178;2.852,-2.1468,1.8388;1.1992,-2.7002,1.483;1.5741,-1.9686,3.054;3.0079,.7351,-2.1771;3.0876,-1.0351,-2.3104;4.4895,-.1206,-1.7158; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6476222/Gau-233012.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6476222/" 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 Demeton-S-methyl CONF44 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 32 32 31 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 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 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 -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 1 1 2 2 3 3 3 4 5 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 3 7 8 9 4 5 6 11 12 8 13 14 15 16 10 17 18 19 20 21 22 23 24 25 26 27 2.0748 1.8319 1.8108 1.8191 1.5974 1.6031 1.477 1.4255 1.4225 1.5169 1.0875 1.0897 1.0905 1.0898 1.5171 1.0911 1.0907 1.091 1.0886 1.0889 1.0907 1.0908 1.0872 1.0922 1.0901 1.0872 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 3 8 1 1 1 4 4 5 3 3 1 1 1 8 8 13 2 2 2 7 7 15 2 2 2 10 10 17 9 9 9 19 19 20 4 4 4 22 22 23 5 5 5 25 25 26 1 2 3 3 3 3 3 3 4 5 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 7 9 4 5 6 5 6 6 11 12 8 13 14 13 14 14 7 15 16 15 16 16 10 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 98.7932 101.1029 103.2303 103.4669 114.5265 100.7287 116.6919 116.1757 119.772 119.1378 112.5833 108.1015 105.2724 112.0165 110.7029 107.829 111.9808 106.4658 109.648 110.3775 111.523 106.5835 114.4258 104.0155 110.0464 110.6483 110.5867 106.6683 110.0298 111.5165 111.2785 106.7172 108.3268 108.8146 111.1122 111.626 106.8078 109.2655 108.9479 109.0015 111.2859 111.3657 106.9461 109.0369 108.7999 109.3422 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 7 7 7 3 3 3 9 9 9 8 8 8 1 5 6 1 4 6 3 3 3 3 3 3 1 1 1 13 13 13 14 14 14 2 2 2 17 17 17 18 18 18 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 3 3 3 7 7 7 8 8 8 9 9 9 4 4 4 5 5 5 11 11 11 12 12 12 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 4 5 6 8 13 14 7 15 16 10 17 18 11 11 11 12 12 12 22 23 24 25 26 27 2 15 16 2 15 16 2 15 16 19 20 21 19 20 21 19 20 21 -104.4034 150.9449 23.5108 75.3847 -48.8858 -163.9205 75.174 -164.105 -49.173 66.5317 -172.635 -58.6951 179.9169 -73.3427 53.3687 -79.6865 173.7609 46.7075 71.7198 -50.5254 -169.5794 57.8029 -64.0881 176.5059 -175.5882 65.9875 -52.2924 -53.5048 -171.9291 69.791 66.885 -51.5393 -169.8192 172.9227 -68.8594 52.847 55.8323 174.0502 -64.2434 -62.1353 56.0826 177.789 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 390 A 378 A 594 390 1159.2429844138 27 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= 378 RedAO= T EigKep= 2.58D-05 NBF= 378 NBsUse= 378 1.00D-06 EigRej= -1.00D+00 NBFU= 378 Berny optimization. local minimum Step number 20 out of a maximum of 124 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00199 0.00212 0.00323 0.00449 0.00547 0.00705 0.00880 0.01462 0.01522 0.02627 0.04613 0.05118 0.05177 0.05652 0.05688 0.05734 0.05938 0.07931 0.10242 0.10274 0.10694 0.10712 0.11598 0.11683 0.11959 0.12440 0.13308 0.13946 0.13989 0.14349 0.14640 0.15389 0.15958 0.15998 0.16004 0.16017 0.16058 0.16095 0.16473 0.17065 0.19176 0.21877 0.22254 0.22604 0.23404 0.23568 0.24394 0.24928 0.25073 0.25894 0.26769 0.30708 0.31620 0.33713 0.34577 0.34693 0.34719 0.34728 0.34736 0.34761 0.34795 0.34805 0.34871 0.34956 0.35047 0.35066 0.35139 0.35192 0.35421 0.39277 0.41954 0.50117 0.50897 0.54963 0.86227 -3.63572550e-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 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 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 3.97179 3.51588 3.46593 3.48386 3.02971 3.05226 2.80823 2.73573 2.72825 2.87750 2.05602 2.06165 2.06263 2.05966 2.88460 2.06559 2.06441 2.06936 2.06186 2.06537 2.06330 2.06393 2.05609 2.06622 2.06287 2.05656 1.71798 1.77998 1.81162 1.84792 1.98810 1.75313 2.03569 1.99999 2.09151 2.08437 1.97375 1.87378 1.81925 1.94790 1.94082 1.90231 1.96329 1.83719 1.90892 1.93280 1.93665 1.88078 2.01106 1.79564 1.90633 1.93825 1.93558 1.86740 1.91163 1.94547 1.93767 1.86893 1.88976 1.90831 1.92024 1.92709 1.84745 1.92583 1.92152 1.92034 1.92321 1.92624 1.85159 1.92002 1.91543 1.92635 -1.95445 2.49080 0.27730 1.30299 -0.85335 -2.86988 1.20682 -2.97007 -0.95354 1.02748 3.13941 -1.16441 -3.07301 -1.16405 1.00823 -1.41130 2.99158 0.79500 1.16863 -0.96123 -3.03900 1.14250 -0.98149 -3.06842 3.11830 1.06790 -1.02001 -1.04993 -3.10034 1.09494 1.07842 -0.97198 -3.05989 3.00439 -1.21375 0.91837 0.97193 3.03698 -1.11409 -1.10207 0.96297 3.09509 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -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 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00003 -0.00002 -0.00000 0.00001 -0.00003 0.00002 0.00000 -0.00001 -0.00002 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 -0.00000 -0.00003 0.00005 -0.00002 -0.00002 0.00005 -0.00002 0.00005 0.00000 -0.00000 0.00003 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00002 -0.00000 0.00000 0.00001 0.00002 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00050 -0.00048 -0.00047 0.00009 0.00009 0.00008 0.00013 0.00012 0.00015 0.00015 0.00015 0.00016 0.00007 0.00011 0.00009 0.00021 0.00024 0.00020 -0.00002 -0.00002 -0.00002 -0.00029 -0.00029 -0.00029 0.00006 0.00006 0.00005 0.00008 0.00009 0.00007 0.00006 0.00007 0.00005 0.00003 0.00002 0.00003 0.00004 0.00003 0.00004 0.00002 0.00001 0.00001 0.00002 0.00005 0.00003 0.00001 -0.00001 -0.00002 -0.00001 0.00003 0.00003 -0.00002 -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 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00004 -0.00003 -0.00001 -0.00001 -0.00001 0.00003 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00002 -0.00000 -0.00001 0.00002 0.00001 -0.00000 -0.00005 -0.00006 -0.00006 -0.00009 -0.00010 -0.00009 0.00009 0.00008 0.00008 0.00005 0.00004 0.00005 -0.00005 -0.00003 -0.00004 0.00015 0.00015 0.00015 -0.00001 -0.00001 -0.00001 0.00025 0.00024 0.00024 0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 0.00004 0.00003 0.00003 0.00005 0.00002 0.00003 0.00004 0.00002 0.00003 0.00004 0.00002 0.00002 0.00005 0.00003 0.00002 0.00002 -0.00004 -0.00000 -0.00000 0.00003 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00004 0.00007 -0.00003 -0.00002 0.00005 -0.00003 0.00001 -0.00002 -0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00002 0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00000 0.00000 0.00000 0.00002 0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00002 0.00000 -0.00001 -0.00055 -0.00053 -0.00053 -0.00000 -0.00002 -0.00002 0.00022 0.00021 0.00023 0.00020 0.00019 0.00021 0.00002 0.00007 0.00005 0.00036 0.00039 0.00035 -0.00003 -0.00003 -0.00003 -0.00004 -0.00005 -0.00004 0.00008 0.00008 0.00006 0.00009 0.00010 0.00008 0.00010 0.00010 0.00008 0.00008 0.00004 0.00005 0.00008 0.00005 0.00006 0.00006 0.00002 0.00004 3.97184 3.51590 3.46595 3.48388 3.02967 3.05226 2.80823 2.73576 2.72826 2.87750 2.05601 2.06164 2.06263 2.05965 2.88459 2.06558 2.06440 2.06936 2.06185 2.06536 2.06330 2.06392 2.05608 2.06622 2.06287 2.05656 1.71799 1.77997 1.81159 1.84799 1.98808 1.75311 2.03574 1.99996 2.09152 2.08435 1.97374 1.87379 1.81924 1.94792 1.94082 1.90231 1.96327 1.83720 1.90891 1.93279 1.93666 1.88079 2.01105 1.79564 1.90633 1.93825 1.93558 1.86742 1.91164 1.94545 1.93767 1.86891 1.88977 1.90833 1.92024 1.92708 1.84744 1.92584 1.92153 1.92035 1.92320 1.92624 1.85159 1.92004 1.91543 1.92634 -1.95500 2.49027 0.27677 1.30299 -0.85337 -2.86990 1.20704 -2.96986 -0.95331 1.02767 3.13960 -1.16421 -3.07299 -1.16398 1.00828 -1.41094 2.99196 0.79535 1.16860 -0.96126 -3.03903 1.14246 -0.98154 -3.06846 3.11838 1.06798 -1.01995 -1.04984 -3.10024 1.09501 1.07852 -0.97188 -3.05981 3.00447 -1.21371 0.91842 0.97202 3.03703 -1.11403 -1.10201 0.96300 3.09513 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000003 0.001728 0.000535 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.142140e-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 1 1 2 2 3 3 3 4 5 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 3 7 8 9 4 5 6 11 12 8 13 14 15 16 10 17 18 19 20 21 22 23 24 25 26 27 2.1018 1.8605 1.8341 1.8436 1.6033 1.6152 1.486 1.4477 1.4437 1.5227 1.088 1.091 1.0915 1.0899 1.5265 1.0931 1.0924 1.0951 1.0911 1.0929 1.0919 1.0922 1.088 1.0934 1.0916 1.0883 -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 3 8 1 1 1 4 4 5 3 3 1 1 1 8 8 13 2 2 2 7 7 15 2 2 2 10 10 17 9 9 9 19 19 20 4 4 4 22 22 23 5 5 5 25 25 26 1 2 3 3 3 3 3 3 4 5 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 7 9 4 5 6 5 6 6 11 12 8 13 14 13 14 14 7 15 16 15 16 16 10 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 98.4331 101.9854 103.7984 105.878 113.91 100.4467 116.6364 114.5907 119.8346 119.4255 113.0875 107.3595 104.2353 111.6067 111.2007 108.9946 112.4885 105.2631 109.3729 110.741 110.9621 107.7605 115.2255 102.8828 109.2247 111.0535 110.9004 106.9944 109.5285 111.4674 111.0201 107.0816 108.2751 109.338 110.0218 110.414 105.851 110.3417 110.0948 110.0274 110.1919 110.3656 106.0882 110.0093 109.7459 110.3719 -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 7 7 7 3 3 3 9 9 9 8 8 8 1 5 6 1 4 6 3 3 3 3 3 3 1 1 1 13 13 13 14 14 14 2 2 2 17 17 17 18 18 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 3 3 3 7 7 7 8 8 8 9 9 9 4 4 4 5 5 5 11 11 11 12 12 12 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 4 5 6 8 13 14 7 15 16 10 17 18 11 11 11 12 12 12 22 23 24 25 26 27 2 15 16 2 15 16 2 15 16 19 20 21 19 20 21 19 20 -111.9817 142.7123 15.8882 74.6558 -48.8935 -164.4322 69.1458 -170.1723 -54.6336 58.8701 179.8751 -66.716 -176.0703 -66.6951 57.7672 -80.8615 171.4048 45.55 66.9575 -55.0745 -174.1221 65.4605 -56.2352 -175.8075 178.6657 61.1862 -58.4422 -60.1568 -177.6363 62.7352 61.7891 -55.6904 -175.3188 172.1389 -69.5427 52.6188 55.6875 174.006 -63.8326 -63.1442 55.1743 -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 -0.0273520942 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 0 215.16616099999993 AuxInfo=1/0/N:7;8;9;10;11;12;4;5;6;3;1;2;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27/rA:27nS0S0P0O0O0O0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8897,1.6917,-.0966;-3.4468,.7264,-.0215;1.4216,-.3126,-.0273;1.4585,-.6271,1.5384;2.9886,-.2949,-.3652;.585,-1.1982,-.8624;-.8592,1.4999,-.6066;-1.7495,1.0336,.5296;-3.2484,-.8517,-.9042;-2.8774,-2.0247,-.0164;1.7922,-1.9375,1.9894;3.4036,-.1747,-1.7205;-.8912,.8202,-1.4549;-1.1659,2.4851,-.9568;-1.8096,1.7993,1.3037;-1.3518,.1386,1.0076;-4.2198,-1.0162,-1.3731;-2.5255,-.7393,-1.7131;-2.8996,-2.951,-.5924;-1.8671,-1.9243,.3763;-3.5703,-2.1236,.8178;2.852,-2.1468,1.8388;1.1992,-2.7002,1.483;1.5741,-1.9686,3.054;3.0079,.7351,-2.1771;3.0876,-1.0351,-2.3104;4.4895,-.1206,-1.7158; 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0.9652674 0.3404341 0.3175841 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 389 389 389 389 389 MxSgAt= 27 MxSgA2= 27. NPDir=0 NMtPBC= 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= 378 RedAO= T EigKep= 2.59D-05 NBF= 378 NBsUse= 378 1.00D-06 EigRej= -1.00D+00 NBFU= 378 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 389 389 389 389 389 MxSgAt= 27 MxSgA2= 27. 1 8.91698993e-01 3.04037270e-01 2.57050595e-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 16 16 15 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.004652070 0.010637888 0.000443624 -0.008874594 0.005772478 0.001435531 -0.000450301 0.005770357 0.003039058 -0.002310128 0.003847127 0.001284553 0.003242199 -0.003330604 0.006301706 -0.004419825 -0.006834818 -0.004113502 -0.003878897 0.000592376 -0.004309463 0.002944571 0.000218885 0.004488550 -0.000402438 -0.003695006 -0.004732523 0.001519089 -0.003509608 0.001600388 0.002767680 -0.011492737 0.006208272 0.006341030 0.000734952 -0.012360522 0.000666910 -0.001349431 0.000046957 0.000208952 0.001318641 0.000002008 -0.000553470 0.000827843 0.000552373 0.000206992 -0.000727435 -0.000338822 -0.001548487 0.000317043 -0.000263198 0.001066543 0.000644936 -0.000628065 0.000118320 -0.002037931 -0.001502993 0.002023917 0.000490647 0.000437674 -0.001784008 -0.000148207 0.001794504 0.001932648 0.001251405 -0.001114851 -0.001754970 0.000081148 -0.001743782 -0.000568181 0.001039816 0.001298390 -0.001112536 0.001526473 0.000630956 -0.001383143 -0.001886299 0.000391289 0.001350059 -0.000059936 0.001151887 0.012360522 0.003518270 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1601.38959071915 -1601.38959198186 -0.000001262712 -1601.38959198471 -0.000000002845 -1601.38959199581 -0.000000011104 -1601.38959199700 -0.000000001190 -1601.38959199714 -0.000000000136 -1601.38959199718 -0.000000000045 -1601.38959200 7 1.597837550715e+03 -6.080860816033e+03 1.736252609055e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415265785 LenY= 1415113244 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) PT28817.500S Wed Sep 4 18:47:41 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 S S P O O O C C C C C C H H H H H H H H H H H H H H H 0.145675 0.177259 0.038432 -0.137553 -0.188526 -0.279018 -0.702520 -0.228590 -0.257228 -0.624910 -0.299290 -0.270834 0.223966 0.202702 0.194056 0.192743 0.174711 0.183349 0.139523 0.157399 0.151797 0.167104 0.170512 0.160810 0.171065 0.176356 0.161011 -0.00000 -88.86496 -88.83616 -77.19206 -19.16757 -19.16640 -19.09859 -10.24004 -10.23994 -10.21730 -10.20373 -10.19659 -10.15566 -7.95170 -7.92215 -6.67444 -5.91526 -5.91184 -5.90573 -5.88619 -5.88242 -5.87577 -4.83678 -4.83599 -4.83487 -1.09735 -1.05010 -0.98443 -0.83119 -0.79158 -0.75374 -0.72912 -0.71496 -0.67318 -0.63041 -0.58254 -0.57172 -0.53275 -0.50769 -0.49016 -0.48504 -0.47296 -0.46044 -0.45888 -0.45090 -0.42736 -0.42141 -0.41236 -0.39627 -0.38580 -0.37642 -0.37505 -0.36611 -0.34938 -0.34153 -0.33606 -0.32626 -0.31294 -0.30508 -0.30131 -0.26609 -0.22529 -0.01768 -0.00276 0.00151 0.00610 0.01373 0.01856 0.02517 0.02879 0.03417 0.03970 0.04596 0.04882 0.05293 0.05614 0.06037 0.06347 0.06477 0.07151 0.07875 0.08137 0.08459 0.08855 0.09591 0.09973 0.10338 0.10928 0.11022 0.11325 0.11844 0.12229 0.12598 0.12958 0.13682 0.13950 0.14436 0.14997 0.15195 0.15412 0.16306 0.16439 0.17022 0.17167 0.17800 0.18022 0.18566 0.18966 0.19691 0.20080 0.20721 0.21561 0.21753 0.22530 0.23037 0.23938 0.24376 0.24589 0.25259 0.26125 0.26495 0.27405 0.27969 0.28926 0.29334 0.29713 0.30337 0.31200 0.31490 0.32579 0.33168 0.33479 0.34031 0.34200 0.34877 0.35810 0.35980 0.36614 0.37071 0.37675 0.38125 0.38810 0.40564 0.41706 0.42340 0.42890 0.43613 0.44447 0.45157 0.46577 0.46715 0.48573 0.48840 0.51042 0.52279 0.53024 0.53461 0.54368 0.56987 0.57844 0.58601 0.61087 0.61897 0.62479 0.63130 0.63635 0.64764 0.65001 0.66305 0.66478 0.67910 0.68629 0.69367 0.69796 0.71800 0.72128 0.72790 0.74463 0.74746 0.76713 0.77219 0.77806 0.81116 0.82915 0.84039 0.84187 0.86146 0.87614 0.88540 0.90264 0.91726 0.92099 0.92644 0.94421 0.96390 0.98108 1.01283 1.01854 1.03060 1.03848 1.04312 1.04965 1.06656 1.07643 1.08098 1.09790 1.10572 1.12571 1.14831 1.15760 1.18731 1.20003 1.21198 1.21922 1.22180 1.25109 1.27746 1.28668 1.34335 1.36302 1.38234 1.40017 1.43323 1.43787 1.47674 1.48719 1.52522 1.53278 1.54438 1.55386 1.55841 1.56159 1.56937 1.57812 1.58528 1.59762 1.60491 1.61149 1.62532 1.62950 1.63878 1.64060 1.66190 1.66399 1.66953 1.67707 1.68512 1.70071 1.70863 1.71281 1.71611 1.73842 1.74371 1.75271 1.77593 1.78249 1.80422 1.85326 1.86381 1.88022 1.89606 1.90930 1.94433 1.94996 1.98205 1.99293 2.00161 2.03148 2.05182 2.05805 2.09229 2.10854 2.11645 2.11805 2.13422 2.16339 2.16609 2.17002 2.20501 2.25206 2.30486 2.33100 2.34888 2.41107 2.42083 2.46088 2.47008 2.47526 2.48434 2.48769 2.50203 2.51183 2.52162 2.53934 2.54820 2.55004 2.56209 2.57544 2.59824 2.60128 2.62148 2.62685 2.64075 2.66451 2.68477 2.73324 2.75750 2.76616 2.77155 2.78122 2.81437 2.82125 2.83915 2.86037 2.87327 2.90241 2.91632 2.95555 2.96232 2.98050 3.01908 3.07935 3.08377 3.09958 3.10588 3.11848 3.14197 3.15282 3.23918 3.30373 3.32995 3.40790 3.59359 3.73063 3.75757 3.76442 3.77335 3.78134 3.79293 3.79733 3.82396 3.84128 3.97848 4.01450 4.09483 4.17277 4.98473 5.00881 5.04050 5.05289 5.12586 5.16858 5.27924 5.45383 5.47782 7.27002 7.93430 7.94915 13.95319 13.98147 14.07108 17.33714 17.35756 17.44944 17.46041 17.47303 17.48628 23.82598 23.83594 23.85994 23.88658 23.89258 23.98104 49.87723 49.88084 49.93262 163.37902 189.11841 189.12210 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 S S P O O O C C C C C C H H H H H H H H H H H H H H H 0.171121 0.094232 0.003582 -0.121285 -0.209006 -0.322218 -0.726268 -0.139085 -0.196143 -0.676813 -0.304020 -0.238805 0.222938 0.200556 0.190848 0.197929 0.172996 0.175288 0.137603 0.191974 0.150384 0.173186 0.174124 0.163132 0.171626 0.180201 0.161924 -0.00000 9.96810979e-01 2.30824127e-01 4.69712550e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.5336 0.5867 1.1939 2.8616 -95.7436 -93.1877 -93.4274 2.1076 -0.2521 -5.1034 -1.6241 0.9319 0.6922 2.1076 -0.2521 -5.1034 82.1242 13.7469 7.3052 17.2236 24.2931 32.8169 19.6047 2.3165 -8.7519 -18.7813 -3447.4860 -960.6030 -663.6730 -33.6678 -32.1511 44.4327 -22.6293 18.5842 -20.4554 -712.9299 -627.2327 -264.3160 -20.4610 -15.5293 12.3834 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1601.389592 6.089E-9 5.069E-6 -1.501794,-1.3139459,2.8157399,-1.20534,0.0687845,-3.2519761 C01 [X(C6H15O3P1S2)] 0.9843158 -0.4547887 -0.3030371 0.000005783 0.000002540 0.000002150 -0.000004098 -0.000000136 -0.000002364 0.000008705 -0.000009972 -0.000002835 -0.000005928 0.000015658 -0.000006613 -0.000008963 -0.000011963 0.000014146 0.000006032 0.000005701 0.000005178 -0.000016965 -0.000002312 -0.000001461 0.000010990 0.000003731 -0.000001999 0.000002749 -0.000001293 -0.000000268 -0.000007884 0.000007212 -0.000000616 0.000004584 -0.000013429 0.000000729 -0.000001756 0.000006033 -0.000010763 0.000002512 0.000002802 -0.000000541 0.000001368 -0.000000698 0.000000188 0.000003130 -0.000000701 -0.000000093 -0.000001802 0.000001047 0.000001766 0.000000949 -0.000000822 -0.000000498 -0.000001004 0.000000818 0.000000814 0.000002374 0.000000007 -0.000000083 -0.000001124 -0.000001428 -0.000000775 0.000001061 0.000000701 -0.000000852 -0.000001654 -0.000000183 0.000001144 -0.000000627 0.000001177 0.000000560 -0.000000487 -0.000000505 -0.000000368 0.000001362 -0.000001416 0.000002099 0.000001088 -0.000000715 0.000001246 -0.000000395 -0.000001854 0.000000109 215.16616099999993 AuxInfo=1/0/N:7;8;9;10;11;12;4;5;6;3;1;2;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27/rA:27nS0S0P0O0O0O0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8498,1.7135,.0213;-3.5513,.7366,.0609;1.4432,-.2977,.1654;1.6612,-.5203,1.7381;2.9726,-.3452,-.3519;.5284,-1.2463,-.5213;-.9087,1.4408,-.5219;-1.8144,.9626,.6049;-3.4161,-.725,-1.0545;-2.8602,-1.9897,-.4051;2.1639,-1.7883,2.2231;3.2412,-.3696,-1.7702;-.8873,.732,-1.347;-1.2272,2.4141,-.898;-1.8582,1.7025,1.4061;-1.4454,.0306,1.0328;-4.4468,-.8745,-1.3864;-2.833,-.4514,-1.9369;-2.9503,-2.8292,-1.1025;-1.8009,-1.8835,-.1665;-3.4129,-2.2388,.5043;3.1951,-1.9321,1.8943;1.5348,-2.608,1.8692;2.1225,-1.7288,3.3087;2.918,.5675,-2.2317;2.7303,-1.2126,-2.2392;4.3195,-.4764,-1.8711; Gaussian 16 GINC-HAMILTON38 ALCAMI Optimization Demeton-S-methyl CONF44 gas EM64L-G16RevC.01 75 C1[X(C6H15O3PS2)] 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 0 215.16616099999993 AuxInfo=1/0/N:7;8;9;10;11;12;4;5;6;3;1;2;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27/rA:27nS0S0P0O0O0O0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8498,1.7135,.0213;-3.5513,.7366,.0609;1.4432,-.2977,.1654;1.6612,-.5203,1.7381;2.9726,-.3452,-.3519;.5283,-1.2463,-.5213;-.9087,1.4408,-.5219;-1.8144,.9626,.6049;-3.4161,-.725,-1.0545;-2.8602,-1.9897,-.4051;2.1639,-1.7883,2.2231;3.2412,-.3696,-1.7702;-.8873,.732,-1.347;-1.2272,2.4141,-.898;-1.8582,1.7025,1.4061;-1.4454,.0306,1.0328;-4.4468,-.8745,-1.3864;-2.833,-.4514,-1.9369;-2.9503,-2.8292,-1.1025;-1.8009,-1.8835,-.1665;-3.4129,-2.2388,.5043;3.1951,-1.9321,1.8943;1.5348,-2.608,1.8692;2.1225,-1.7288,3.3087;2.918,.5675,-2.2317;2.7303,-1.2126,-2.2392;4.3195,-.4764,-1.8711; Optimization Demeton-S-methyl CONF44 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 32 32 31 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 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 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 13.6000000 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 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 (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 1 1 2 2 3 3 3 4 5 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 3 7 8 9 4 5 6 11 12 8 13 14 15 16 10 17 18 19 20 21 22 23 24 25 26 27 2.1018 1.8605 1.8341 1.8436 1.6033 1.6152 1.486 1.4477 1.4437 1.5227 1.088 1.091 1.0915 1.0899 1.5265 1.0931 1.0924 1.0951 1.0911 1.0929 1.0919 1.0922 1.088 1.0934 1.0916 1.0883 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 3 8 1 1 1 4 4 5 3 3 1 1 1 8 8 13 2 2 2 7 7 15 2 2 2 10 10 17 9 9 9 19 19 20 4 4 4 22 22 23 5 5 5 25 25 26 1 2 3 3 3 3 3 3 4 5 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 7 9 4 5 6 5 6 6 11 12 8 13 14 13 14 14 7 15 16 15 16 16 10 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 98.4331 101.9854 103.7984 105.878 113.91 100.4467 116.6364 114.5907 119.8346 119.4255 113.0875 107.3595 104.2353 111.6067 111.2007 108.9946 112.4885 105.2631 109.3729 110.741 110.9621 107.7605 115.2255 102.8828 109.2247 111.0535 110.9004 106.9944 109.5285 111.4674 111.0201 107.0816 108.2751 109.338 110.0218 110.414 105.851 110.3417 110.0948 110.0274 110.1919 110.3656 106.0882 110.0093 109.7459 110.3719 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 7 7 7 3 3 3 9 9 9 8 8 8 1 5 6 1 4 6 3 3 3 3 3 3 1 1 1 13 13 13 14 14 14 2 2 2 17 17 17 18 18 18 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 3 3 3 7 7 7 8 8 8 9 9 9 4 4 4 5 5 5 11 11 11 12 12 12 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 4 5 6 8 13 14 7 15 16 10 17 18 11 11 11 12 12 12 22 23 24 25 26 27 2 15 16 2 15 16 2 15 16 19 20 21 19 20 21 19 20 21 -111.9817 142.7123 15.8882 74.6558 -48.8935 -164.4322 69.1458 -170.1723 -54.6336 58.8701 179.8751 -66.716 -176.0703 -66.6951 57.7672 -80.8615 171.4048 45.55 66.9575 -55.0745 -174.1221 65.4605 -56.2352 -175.8075 178.6657 61.1862 -58.4422 -60.1568 -177.6363 62.7352 61.7891 -55.6904 -175.3188 172.1389 -69.5427 52.6188 55.6875 174.006 -63.8326 -63.1442 55.1743 177.3357 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. 0.00165 0.00200 0.00214 0.00264 0.00331 0.00456 0.00699 0.00847 0.00910 0.01462 0.04002 0.04224 0.04346 0.04473 0.04501 0.04739 0.05144 0.07349 0.08509 0.08528 0.08591 0.08603 0.08960 0.09060 0.09257 0.10916 0.11231 0.11373 0.11533 0.11795 0.12328 0.12679 0.12891 0.13786 0.14068 0.14369 0.14436 0.14919 0.16161 0.16788 0.17015 0.17501 0.17676 0.18451 0.18537 0.18610 0.18801 0.18948 0.20721 0.22539 0.23458 0.29353 0.29632 0.30820 0.32642 0.32935 0.32963 0.33319 0.33394 0.33471 0.33588 0.33832 0.33901 0.34000 0.34178 0.34192 0.34345 0.34749 0.34817 0.35455 0.35997 0.37182 0.38220 0.55537 0.60755 Angle between quadratic step and forces= 70.14 degrees. 1 2 0.00064371 0.00000021 0.00000013 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 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 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 3.97179 3.51588 3.46593 3.48386 3.02971 3.05226 2.80823 2.73573 2.72825 2.87750 2.05602 2.06165 2.06263 2.05966 2.88460 2.06559 2.06441 2.06936 2.06186 2.06537 2.06330 2.06393 2.05609 2.06622 2.06287 2.05656 1.71798 1.77998 1.81162 1.84792 1.98810 1.75313 2.03569 1.99999 2.09151 2.08437 1.97375 1.87378 1.81925 1.94790 1.94082 1.90231 1.96329 1.83719 1.90892 1.93280 1.93665 1.88078 2.01106 1.79564 1.90633 1.93825 1.93558 1.86740 1.91163 1.94547 1.93767 1.86893 1.88976 1.90831 1.92024 1.92709 1.84745 1.92583 1.92152 1.92034 1.92321 1.92624 1.85159 1.92002 1.91543 1.92635 -1.95445 2.49080 0.27730 1.30299 -0.85335 -2.86988 1.20682 -2.97007 -0.95354 1.02748 3.13941 -1.16441 -3.07301 -1.16405 1.00823 -1.41130 2.99158 0.79500 1.16863 -0.96123 -3.03900 1.14250 -0.98149 -3.06842 3.11830 1.06790 -1.02001 -1.04993 -3.10034 1.09494 1.07842 -0.97198 -3.05989 3.00439 -1.21375 0.91837 0.97193 3.03698 -1.11409 -1.10207 0.96297 3.09509 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -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 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00008 0.00004 0.00000 -0.00002 -0.00002 -0.00002 0.00006 0.00003 -0.00003 -0.00001 -0.00000 -0.00000 -0.00001 -0.00002 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00002 -0.00002 -0.00003 0.00009 -0.00004 -0.00003 0.00004 -0.00002 -0.00004 -0.00003 -0.00003 -0.00001 -0.00002 0.00004 0.00001 0.00000 -0.00003 0.00003 -0.00002 -0.00000 0.00002 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00001 0.00002 -0.00004 0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00003 0.00001 -0.00002 -0.00060 -0.00059 -0.00060 -0.00000 -0.00003 -0.00001 0.00022 0.00022 0.00023 0.00023 0.00022 0.00023 0.00014 0.00021 0.00019 0.00076 0.00078 0.00076 0.00007 0.00007 0.00007 -0.00010 -0.00012 -0.00010 0.00006 0.00004 0.00003 0.00006 0.00004 0.00002 0.00010 0.00008 0.00007 0.00011 0.00007 0.00008 0.00010 0.00006 0.00007 0.00010 0.00006 0.00007 0.00004 0.00008 0.00004 0.00000 -0.00002 -0.00002 -0.00002 0.00006 0.00003 -0.00003 -0.00001 -0.00000 -0.00000 -0.00001 -0.00002 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00002 -0.00002 -0.00003 0.00009 -0.00004 -0.00003 0.00004 -0.00002 -0.00004 -0.00003 -0.00003 -0.00001 -0.00002 0.00004 0.00001 0.00000 -0.00003 0.00003 -0.00002 -0.00000 0.00002 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00001 0.00002 -0.00004 0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00003 0.00001 -0.00002 -0.00060 -0.00059 -0.00060 -0.00000 -0.00003 -0.00001 0.00022 0.00022 0.00023 0.00023 0.00022 0.00023 0.00014 0.00021 0.00019 0.00076 0.00078 0.00076 0.00007 0.00007 0.00007 -0.00010 -0.00012 -0.00010 0.00006 0.00004 0.00003 0.00006 0.00004 0.00002 0.00010 0.00008 0.00007 0.00011 0.00007 0.00008 0.00010 0.00006 0.00007 0.00010 0.00006 0.00007 3.97183 3.51596 3.46598 3.48386 3.02969 3.05224 2.80821 2.73579 2.72828 2.87747 2.05601 2.06164 2.06263 2.05965 2.88458 2.06558 2.06440 2.06936 2.06185 2.06536 2.06329 2.06392 2.05608 2.06621 2.06287 2.05656 1.71800 1.77996 1.81159 1.84801 1.98806 1.75310 2.03573 1.99996 2.09147 2.08434 1.97372 1.87377 1.81923 1.94794 1.94083 1.90232 1.96327 1.83722 1.90889 1.93279 1.93668 1.88078 2.01105 1.79567 1.90632 1.93824 1.93559 1.86740 1.91165 1.94547 1.93768 1.86889 1.88977 1.90831 1.92023 1.92707 1.84744 1.92585 1.92153 1.92035 1.92319 1.92623 1.85159 1.92006 1.91544 1.92634 -1.95505 2.49021 0.27670 1.30299 -0.85338 -2.86990 1.20704 -2.96985 -0.95331 1.02770 3.13963 -1.16419 -3.07287 -1.16384 1.00842 -1.41054 2.99236 0.79575 1.16870 -0.96116 -3.03893 1.14240 -0.98161 -3.06851 3.11837 1.06794 -1.01998 -1.04988 -3.10030 1.09496 1.07852 -0.97190 -3.05982 3.00450 -1.21367 0.91845 0.97203 3.03704 -1.11402 -1.10197 0.96304 3.09516 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000003 0.002076 0.000644 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.001592e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 390 A 378 A 378 594 390 61 61 1145.4083562450 27 27 27 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 -0.0272919796 0.000000 4.508349 0.000000 2.101781 5.101566 0.000000 2.931774 5.618105 1.603255 0.000000 2.980582 6.625870 1.615188 2.473528 0.000000 3.026157 4.573238 1.486050 2.629651 2.610522 0.000000 1.860521 2.796250 3.004327 3.944317 4.275871 3.047191 0.000000 2.828791 1.834092 3.520418 3.944966 5.053809 3.411118 1.522710 0.000000 5.030022 1.843577 5.028286 5.798207 6.438420 4.014314 3.355835 2.857797 0.000000 5.259192 2.850887 4.659187 5.214927 6.060433 3.471124 3.948477 3.290854 1.526464 0.000000 4.340172 6.611662 2.641141 1.447688 3.060565 3.240446 5.234774 5.100270 6.558157 5.673592 0.000000 3.642490 7.121448 2.642811 3.850597 1.443727 3.112529 4.696534 5.742374 6.705098 6.458772 4.372615 0.000000 2.419340 3.013125 2.962919 4.192953 4.129122 2.568910 1.087996 2.173128 2.933079 3.490961 5.329856 4.293887 0.000000 2.376981 3.022371 3.951665 4.889043 5.054759 4.077019 1.090976 2.170347 3.830086 4.722588 6.237096 5.336341 1.773877 0.000000 3.041487 2.368390 4.054530 4.175773 5.533542 4.255074 2.164998 1.091498 3.791383 4.232834 5.387982 6.355022 3.076381 2.492697 0.000000 3.020445 2.424468 3.033873 3.232929 4.645157 2.818052 2.166576 1.089925 2.968413 2.854958 4.213326 5.475549 2.543040 3.075232 1.762126 0.000000 6.060730 2.343532 6.118224 6.869851 7.509812 5.063447 4.315798 3.777488 1.093061 2.173401 7.587104 7.714104 3.905359 4.628033 4.597801 3.959785 0.000000 4.699395 2.432797 4.767538 5.805861 6.019028 3.732896 3.047281 3.081826 1.092437 2.171014 6.637906 6.077079 2.352464 3.445138 4.094559 3.313163 1.756764 0.000000 6.028155 3.798628 5.226735 5.887701 6.466351 3.865781 4.768430 4.310758 2.155636 1.095056 6.188477 6.695516 4.122763 5.522898 5.293553 3.873266 2.478080 2.522628 0.000000 4.472033 3.159241 3.626161 4.179876 5.018615 2.440747 3.460240 2.948777 2.177067 1.091087 4.630153 5.503301 3.011433 4.396971 3.916078 2.286549 3.083352 2.500095 1.758273 0.000000 5.832970 3.011476 5.240651 5.497395 6.715115 4.191695 4.567665 3.579669 2.172896 1.092946 5.852967 7.276272 4.316374 5.328499 4.331758 3.049620 2.550497 3.080645 1.773213 1.781789 0.000000 4.722122 7.483143 2.954586 2.090528 2.759165 3.662924 5.835687 5.927607 7.338956 6.477461 1.091852 3.983976 5.854007 6.800235 6.243716 5.111592 8.383286 7.294419 6.895719 5.404514 6.759529 0.000000 4.749633 6.350226 2.872139 2.095631 3.481480 2.929486 5.299146 5.056165 6.050224 4.987099 1.092183 4.600826 5.231275 6.364590 5.505216 4.067353 7.027321 6.181841 5.384761 3.974375 5.145746 1.792784 0.000000 4.927023 6.987046 3.519943 2.034717 4.004594 4.176494 5.823035 5.482076 7.121882 6.219974 1.088035 5.375322 6.065473 6.788274 5.589217 4.583109 8.119668 7.328376 6.811926 5.243439 6.226155 1.786694 1.786231 0.000000 3.266053 6.865646 2.944398 4.303698 2.090358 3.453351 4.281343 5.531561 6.570977 6.577536 5.095439 1.093397 3.910331 4.729890 6.110161 5.475870 7.552120 5.848078 6.873841 5.704425 7.445899 4.832003 5.367902 6.049911 0.000000 4.148253 6.967648 2.876731 4.176208 2.091152 2.792969 4.819915 5.785679 6.278462 5.934765 4.534774 1.091624 4.202900 5.532925 6.545214 5.448666 7.235441 5.623261 6.014495 5.027667 6.805743 4.221316 4.500584 5.604901 1.789966 0.000000 4.518441 8.194776 3.528811 4.482735 2.034581 4.097267 5.729783 6.769518 7.782583 7.482515 4.809408 1.088287 5.370885 6.329974 7.324759 6.474923 8.788716 7.152904 7.679602 6.507290 8.278804 4.190668 5.127216 5.764184 1.784353 1.789727 0.000000 C6H15O3PS2 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 0 215.16616099999993 AuxInfo=1/0/N:7;8;9;10;11;12;4;5;6;3;1;2;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27/rA:27nS0S0P0O0O0O0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7312,-1.7774,-.5201;-3.5486,-.3628,-.4353;1.5134,.1047,-.0072;1.8646,.7714,-1.4223;2.9991,-.1744,.5618;.6408,.8921,.9021;-1.0302,-1.494,.008;-1.8044,-.5994,-.9506;-3.363,.6652,1.0838;-2.649,1.9993,.8833;2.5141,2.0644,-1.4679;3.1648,-.6132,1.9272;-1.0048,-1.0774,1.0127;-1.4622,-2.495,.0494;-1.8566,-1.0502,-1.9432;-1.3222,.3728,-1.052;-4.3973,.8174,1.4029;-2.8729,.0737,1.8606;-2.7131,2.5906,1.8027;-1.5891,1.8565,.6673;-3.1091,2.5725,.0744;3.5274,1.988,-1.0685;1.9379,2.8004,-.9029;2.5466,2.3438,-2.5189;2.7253,-1.6054,2.0607;2.6997,.0968,2.6136;4.2382,-.6601,2.1007; 0.9652674 0.3404341 0.3175841 NPDir=0 NMtPBC= 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= 378 RedAO= T EigKep= 2.59D-05 NBF= 378 NBsUse= 378 1.00D-06 EigRej= -1.00D+00 NBFU= 378 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 389 389 389 389 389 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -1601.38959199717 -1601.38959200 1 1.597837553456e+03 -6.080860810084e+03 1.736252600366e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415265785 LenY= 1415113244 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= 27. Will process 28 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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. 8341 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 850000000 NMat= 81 IRICut= 202 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 81 NMatS0= 81 NMatT0= 0 NMatD0= 81 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 82.39% of shell-pairs survive, threshold= 0.20 IRatSp=82. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 2.30D-14 1.19D-09 XBig12= 1.28D+02 2.12D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 2.30D-14 1.19D-09 XBig12= 2.02D+01 5.36D-01. 81 vectors produced by pass 2 Test12= 2.30D-14 1.19D-09 XBig12= 2.43D-01 6.68D-02. 81 vectors produced by pass 3 Test12= 2.30D-14 1.19D-09 XBig12= 9.26D-04 3.34D-03. 81 vectors produced by pass 4 Test12= 2.30D-14 1.19D-09 XBig12= 3.07D-06 1.48D-04. 67 vectors produced by pass 5 Test12= 2.30D-14 1.19D-09 XBig12= 3.58D-09 5.40D-06. 14 vectors produced by pass 6 Test12= 2.30D-14 1.19D-09 XBig12= 3.85D-12 2.17D-07. 3 vectors produced by pass 7 Test12= 2.30D-14 1.19D-09 XBig12= 4.07D-15 7.82D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 489 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 147.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 170.897 0.808 142.692 0.311 3.851 129.047 223.784 0.003 209.421 -6.043 13.825 196.399 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT13428.400S Wed Sep 4 19:16:00 2024 -88.86496 -88.83616 -77.19206 -19.16757 -19.16640 -19.09859 -10.24004 -10.23994 -10.21730 -10.20373 -10.19659 -10.15566 -7.95170 -7.92215 -6.67444 -5.91526 -5.91184 -5.90573 -5.88619 -5.88242 -5.87577 -4.83678 -4.83599 -4.83487 -1.09735 -1.05010 -0.98443 -0.83119 -0.79158 -0.75374 -0.72912 -0.71496 -0.67318 -0.63041 -0.58254 -0.57172 -0.53275 -0.50769 -0.49016 -0.48504 -0.47296 -0.46044 -0.45888 -0.45090 -0.42736 -0.42141 -0.41236 -0.39627 -0.38580 -0.37642 -0.37505 -0.36611 -0.34938 -0.34153 -0.33606 -0.32626 -0.31294 -0.30508 -0.30131 -0.26609 -0.22529 -0.01768 -0.00276 0.00151 0.00610 0.01373 0.01856 0.02517 0.02879 0.03417 0.03970 0.04596 0.04882 0.05293 0.05614 0.06037 0.06347 0.06477 0.07151 0.07875 0.08137 0.08459 0.08855 0.09591 0.09973 0.10338 0.10928 0.11022 0.11325 0.11844 0.12229 0.12598 0.12958 0.13682 0.13950 0.14436 0.14997 0.15195 0.15412 0.16306 0.16439 0.17022 0.17167 0.17800 0.18022 0.18566 0.18966 0.19691 0.20080 0.20721 0.21561 0.21753 0.22530 0.23037 0.23938 0.24376 0.24589 0.25259 0.26125 0.26495 0.27405 0.27969 0.28926 0.29334 0.29713 0.30337 0.31200 0.31490 0.32579 0.33168 0.33479 0.34031 0.34200 0.34877 0.35810 0.35980 0.36614 0.37071 0.37675 0.38125 0.38810 0.40564 0.41706 0.42340 0.42890 0.43613 0.44447 0.45157 0.46577 0.46715 0.48573 0.48840 0.51042 0.52279 0.53024 0.53461 0.54368 0.56987 0.57844 0.58601 0.61087 0.61897 0.62479 0.63130 0.63635 0.64764 0.65001 0.66305 0.66478 0.67910 0.68629 0.69367 0.69796 0.71800 0.72128 0.72790 0.74463 0.74746 0.76713 0.77219 0.77806 0.81116 0.82915 0.84039 0.84187 0.86146 0.87614 0.88540 0.90264 0.91726 0.92099 0.92644 0.94421 0.96390 0.98108 1.01283 1.01854 1.03060 1.03848 1.04312 1.04965 1.06656 1.07643 1.08098 1.09790 1.10572 1.12571 1.14831 1.15760 1.18731 1.20003 1.21198 1.21922 1.22180 1.25109 1.27746 1.28668 1.34335 1.36302 1.38234 1.40017 1.43323 1.43787 1.47674 1.48719 1.52522 1.53278 1.54438 1.55386 1.55841 1.56159 1.56937 1.57812 1.58528 1.59762 1.60491 1.61149 1.62532 1.62950 1.63878 1.64060 1.66190 1.66399 1.66953 1.67707 1.68512 1.70071 1.70863 1.71281 1.71611 1.73842 1.74371 1.75271 1.77593 1.78249 1.80422 1.85326 1.86381 1.88022 1.89606 1.90930 1.94433 1.94996 1.98205 1.99293 2.00161 2.03148 2.05182 2.05805 2.09229 2.10854 2.11645 2.11805 2.13422 2.16339 2.16609 2.17002 2.20501 2.25206 2.30486 2.33100 2.34888 2.41107 2.42083 2.46088 2.47008 2.47526 2.48434 2.48769 2.50203 2.51183 2.52162 2.53934 2.54820 2.55004 2.56209 2.57544 2.59824 2.60128 2.62148 2.62685 2.64075 2.66451 2.68477 2.73324 2.75750 2.76616 2.77155 2.78122 2.81437 2.82125 2.83915 2.86037 2.87327 2.90241 2.91632 2.95555 2.96232 2.98050 3.01908 3.07935 3.08377 3.09958 3.10588 3.11848 3.14197 3.15282 3.23918 3.30373 3.32995 3.40790 3.59359 3.73063 3.75757 3.76442 3.77335 3.78134 3.79293 3.79733 3.82396 3.84128 3.97848 4.01450 4.09483 4.17277 4.98473 5.00881 5.04050 5.05289 5.12586 5.16858 5.27924 5.45383 5.47782 7.27002 7.93430 7.94915 13.95319 13.98147 14.07108 17.33714 17.35756 17.44944 17.46041 17.47303 17.48628 23.82598 23.83594 23.85994 23.88658 23.89258 23.98104 49.87723 49.88084 49.93262 163.37902 189.11841 189.12210 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 S S P O O O C C C C C C H H H H H H H H H H H H H H H 0.171121 0.094232 0.003582 -0.121285 -0.209006 -0.322218 -0.726268 -0.139085 -0.196143 -0.676813 -0.304020 -0.238805 0.222938 0.200556 0.190848 0.197929 0.172996 0.175288 0.137603 0.191974 0.150384 0.173186 0.174124 0.163132 0.171626 0.180201 0.161924 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 S S P O O O C C C C C C 0.171121 0.094232 0.003582 -0.121285 -0.209006 -0.322218 -0.302773 0.249692 0.152141 -0.196853 0.206421 0.274946 -0.00000 9.96809206e-01 2.30823824e-01 4.69712489e-01 1.70896946e+02 8.08186589e-01 1.42691871e+02 3.10608114e-01 3.85058472e+00 1.29047466e+02 -6.3745 -0.0007 0.0019 0.0020 4.6404 8.4054 18.8740 27.6536 52.6216 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.7833 27.6351 52.6186 71.9769 89.7724 101.5326 111.8027 118.9805 135.6424 151.1417 185.1345 199.0203 225.8939 244.2549 261.9890 280.6453 293.2615 336.9079 374.0673 377.6509 413.6569 466.4756 585.7595 632.2663 669.0875 730.0831 743.3303 758.3530 786.0263 804.9237 963.7247 984.8984 1033.2494 1034.5713 1056.2357 1062.2425 1081.4474 1166.6288 1169.5865 1174.7246 1189.5599 1192.8442 1229.6148 1252.1093 1278.1706 1306.9180 1319.0508 1331.5944 1420.4643 1462.7999 1467.3521 1469.0880 1472.3500 1478.1137 1490.7493 1491.4009 1496.3834 1500.7926 1502.3404 1517.7390 3022.2097 3030.1070 3035.8648 3043.2177 3067.4197 3078.2151 3079.9063 3085.8294 3105.8911 3112.6555 3115.1843 3122.3413 3142.7833 3145.5283 3146.3090 4.8277 4.0227 3.9151 3.0229 2.8394 3.3241 1.1355 1.0665 1.8865 3.9528 3.6490 3.3190 3.8509 5.5127 1.7726 1.8816 4.7552 5.9008 3.8392 8.9837 9.0691 7.7727 12.7108 4.3134 6.4137 1.8002 2.0583 7.5677 1.1952 8.6152 1.5024 2.0627 5.6303 6.8118 8.8261 1.4783 1.5749 1.2561 1.0901 1.2611 1.3660 1.3437 4.2718 1.4007 1.1916 1.2591 1.1456 1.2231 1.2023 1.0903 1.0928 1.1292 1.1360 1.0859 1.0462 1.0446 1.0419 1.0476 1.0469 1.0440 1.0389 1.0316 1.0299 1.0593 1.0589 1.0693 1.0943 1.0999 1.1059 1.1083 1.1042 1.1018 1.1055 1.1053 1.1069 0.0010 0.0018 0.0064 0.0092 0.0135 0.0202 0.0084 0.0089 0.0204 0.0532 0.0737 0.0775 0.1158 0.1938 0.0717 0.0873 0.2410 0.3946 0.3165 0.7549 0.9143 0.9965 2.5696 1.0159 1.6917 0.5654 0.6701 2.5642 0.4351 3.2887 0.8222 1.1789 3.5415 4.2957 5.8015 0.9828 1.0852 1.0072 0.8786 1.0254 1.1388 1.1265 3.8054 1.2938 1.1470 1.2671 1.1743 1.2778 1.4293 1.3746 1.3864 1.4359 1.4510 1.3979 1.3698 1.3689 1.3745 1.3902 1.3922 1.4170 5.5909 5.5807 5.5925 5.7800 5.8699 5.9698 6.1157 6.1711 6.2853 6.3265 6.3134 6.3288 6.4332 6.4434 6.4560 0.5821 0.2145 0.7056 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0.000002124 0.000001094 -0.000000702 0.000001271 -0.000000410 -0.000001851 0.000000126 215.16616099999993 AuxInfo=1/0/N:7;8;9;10;11;12;4;5;6;3;1;2;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27/rA:27nS0S0P0O0O0O0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8498,1.7135,.0213;-3.5513,.7366,.0609;1.4432,-.2977,.1654;1.6612,-.5203,1.7381;2.9726,-.3452,-.3519;.5284,-1.2463,-.5213;-.9087,1.4408,-.5219;-1.8144,.9626,.6049;-3.4161,-.725,-1.0545;-2.8602,-1.9897,-.4051;2.1639,-1.7883,2.2231;3.2412,-.3696,-1.7702;-.8873,.732,-1.347;-1.2272,2.4141,-.898;-1.8582,1.7025,1.4061;-1.4454,.0306,1.0328;-4.4468,-.8745,-1.3864;-2.833,-.4514,-1.9369;-2.9503,-2.8292,-1.1025;-1.8009,-1.8835,-.1665;-3.4129,-2.2388,.5043;3.1951,-1.9321,1.8943;1.5348,-2.608,1.8692;2.1225,-1.7288,3.3087;2.918,.5675,-2.2317;2.7303,-1.2126,-2.2392;4.3195,-.4764,-1.8711; Gaussian 16 4-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(C6H15O3PS2)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check 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 0 215.16616099999993 AuxInfo=1/0/N:7;8;9;10;11;12;4;5;6;3;1;2;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27/rA:27nS0S0P0O0O0O0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8498,1.7135,.0213;-3.5513,.7366,.0609;1.4432,-.2977,.1654;1.6612,-.5203,1.7381;2.9726,-.3452,-.3519;.5283,-1.2463,-.5213;-.9087,1.4408,-.5219;-1.8144,.9626,.6049;-3.4161,-.725,-1.0545;-2.8602,-1.9897,-.4051;2.1639,-1.7883,2.2231;3.2412,-.3696,-1.7702;-.8873,.732,-1.347;-1.2272,2.4141,-.898;-1.8582,1.7025,1.4061;-1.4454,.0306,1.0328;-4.4468,-.8745,-1.3864;-2.833,-.4514,-1.9369;-2.9503,-2.8292,-1.1025;-1.8009,-1.8835,-.1665;-3.4129,-2.2388,.5043;3.1951,-1.9321,1.8943;1.5348,-2.608,1.8692;2.1225,-1.7288,3.3087;2.918,.5675,-2.2317;2.7303,-1.2126,-2.2392;4.3195,-.4764,-1.8711; 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 Demeton-S-methyl CONF44 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 32 32 31 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 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 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 13.6000000 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 390 A 378 A 378 594 390 61 61 1145.4083562450 27 27 27 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 -0.0272919796 0.000000 4.508349 0.000000 2.101781 5.101566 0.000000 2.931774 5.618105 1.603255 0.000000 2.980582 6.625870 1.615188 2.473528 0.000000 3.026157 4.573238 1.486050 2.629651 2.610522 0.000000 1.860521 2.796250 3.004327 3.944317 4.275871 3.047191 0.000000 2.828791 1.834092 3.520418 3.944966 5.053809 3.411118 1.522710 0.000000 5.030022 1.843577 5.028286 5.798207 6.438420 4.014314 3.355835 2.857797 0.000000 5.259192 2.850887 4.659187 5.214927 6.060433 3.471124 3.948477 3.290854 1.526464 0.000000 4.340172 6.611662 2.641141 1.447688 3.060565 3.240446 5.234774 5.100270 6.558157 5.673592 0.000000 3.642490 7.121448 2.642811 3.850597 1.443727 3.112529 4.696534 5.742374 6.705098 6.458772 4.372615 0.000000 2.419340 3.013125 2.962919 4.192953 4.129122 2.568910 1.087996 2.173128 2.933079 3.490961 5.329856 4.293887 0.000000 2.376981 3.022371 3.951665 4.889043 5.054759 4.077019 1.090976 2.170347 3.830086 4.722588 6.237096 5.336341 1.773877 0.000000 3.041487 2.368390 4.054530 4.175773 5.533542 4.255074 2.164998 1.091498 3.791383 4.232834 5.387982 6.355022 3.076381 2.492697 0.000000 3.020445 2.424468 3.033873 3.232929 4.645157 2.818052 2.166576 1.089925 2.968413 2.854958 4.213326 5.475549 2.543040 3.075232 1.762126 0.000000 6.060730 2.343532 6.118224 6.869851 7.509812 5.063447 4.315798 3.777488 1.093061 2.173401 7.587104 7.714104 3.905359 4.628033 4.597801 3.959785 0.000000 4.699395 2.432797 4.767538 5.805861 6.019028 3.732896 3.047281 3.081826 1.092437 2.171014 6.637906 6.077079 2.352464 3.445138 4.094559 3.313163 1.756764 0.000000 6.028155 3.798628 5.226735 5.887701 6.466351 3.865781 4.768430 4.310758 2.155636 1.095056 6.188477 6.695516 4.122763 5.522898 5.293553 3.873266 2.478080 2.522628 0.000000 4.472033 3.159241 3.626161 4.179876 5.018615 2.440747 3.460240 2.948777 2.177067 1.091087 4.630153 5.503301 3.011433 4.396971 3.916078 2.286549 3.083352 2.500095 1.758273 0.000000 5.832970 3.011476 5.240651 5.497395 6.715115 4.191695 4.567665 3.579669 2.172896 1.092946 5.852967 7.276272 4.316374 5.328499 4.331758 3.049620 2.550497 3.080645 1.773213 1.781789 0.000000 4.722122 7.483143 2.954586 2.090528 2.759165 3.662924 5.835687 5.927607 7.338956 6.477461 1.091852 3.983976 5.854007 6.800235 6.243716 5.111592 8.383286 7.294419 6.895719 5.404514 6.759529 0.000000 4.749633 6.350226 2.872139 2.095631 3.481480 2.929486 5.299146 5.056165 6.050224 4.987099 1.092183 4.600826 5.231275 6.364590 5.505216 4.067353 7.027321 6.181841 5.384761 3.974375 5.145746 1.792784 0.000000 4.927023 6.987046 3.519943 2.034717 4.004594 4.176494 5.823035 5.482076 7.121882 6.219974 1.088035 5.375322 6.065473 6.788274 5.589217 4.583109 8.119668 7.328376 6.811926 5.243439 6.226155 1.786694 1.786231 0.000000 3.266053 6.865646 2.944398 4.303698 2.090358 3.453351 4.281343 5.531561 6.570977 6.577536 5.095439 1.093397 3.910331 4.729890 6.110161 5.475870 7.552120 5.848078 6.873841 5.704425 7.445899 4.832003 5.367902 6.049911 0.000000 4.148253 6.967648 2.876731 4.176208 2.091152 2.792969 4.819915 5.785679 6.278462 5.934765 4.534774 1.091624 4.202900 5.532925 6.545214 5.448666 7.235441 5.623261 6.014495 5.027667 6.805743 4.221316 4.500584 5.604901 1.789966 0.000000 4.518441 8.194776 3.528811 4.482735 2.034581 4.097267 5.729783 6.769518 7.782583 7.482515 4.809408 1.088287 5.370885 6.329974 7.324759 6.474923 8.788716 7.152904 7.679602 6.507290 8.278804 4.190668 5.127216 5.764184 1.784353 1.789727 0.000000 C6H15O3PS2 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 0 215.16616099999993 AuxInfo=1/0/N:7;8;9;10;11;12;4;5;6;3;1;2;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27/rA:27nS0S0P0O0O0O0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7312,-1.7774,-.5201;-3.5486,-.3628,-.4353;1.5134,.1047,-.0072;1.8646,.7714,-1.4223;2.9991,-.1744,.5618;.6408,.8921,.9021;-1.0302,-1.494,.008;-1.8044,-.5994,-.9506;-3.363,.6652,1.0838;-2.649,1.9993,.8833;2.5141,2.0644,-1.4679;3.1648,-.6132,1.9272;-1.0048,-1.0774,1.0127;-1.4622,-2.495,.0494;-1.8566,-1.0502,-1.9432;-1.3222,.3728,-1.052;-4.3973,.8174,1.4029;-2.8729,.0737,1.8606;-2.7131,2.5906,1.8027;-1.5891,1.8565,.6673;-3.1091,2.5725,.0744;3.5274,1.988,-1.0685;1.9379,2.8004,-.9029;2.5466,2.3438,-2.5189;2.7253,-1.6054,2.0607;2.6997,.0968,2.6136;4.2382,-.6601,2.1007; 0.9652674 0.3404341 0.3175841 NPDir=0 NMtPBC= 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= 378 RedAO= T EigKep= 2.59D-05 NBF= 378 NBsUse= 378 1.00D-06 EigRej= -1.00D+00 NBFU= 378 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 389 389 389 389 389 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -1601.38959199712 -1601.38959200 1 1.597837548492e+03 -6.080860809053e+03 1.736252604298e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415265785 LenY= 1415113244 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. PT128.400S Wed Sep 4 19:16:17 2024 -88.86496 -88.83616 -77.19206 -19.16757 -19.16640 -19.09859 -10.24004 -10.23994 -10.21730 -10.20373 -10.19659 -10.15566 -7.95170 -7.92215 -6.67444 -5.91526 -5.91184 -5.90573 -5.88619 -5.88242 -5.87577 -4.83678 -4.83599 -4.83487 -1.09735 -1.05010 -0.98443 -0.83119 -0.79158 -0.75374 -0.72912 -0.71496 -0.67318 -0.63041 -0.58254 -0.57172 -0.53275 -0.50769 -0.49016 -0.48504 -0.47296 -0.46044 -0.45888 -0.45090 -0.42736 -0.42141 -0.41236 -0.39627 -0.38580 -0.37642 -0.37505 -0.36611 -0.34938 -0.34153 -0.33606 -0.32626 -0.31294 -0.30508 -0.30131 -0.26609 -0.22529 -0.01768 -0.00276 0.00151 0.00610 0.01373 0.01856 0.02517 0.02879 0.03417 0.03970 0.04596 0.04882 0.05293 0.05614 0.06037 0.06347 0.06477 0.07151 0.07875 0.08137 0.08459 0.08855 0.09591 0.09973 0.10338 0.10928 0.11022 0.11325 0.11844 0.12229 0.12598 0.12958 0.13682 0.13950 0.14436 0.14997 0.15195 0.15412 0.16306 0.16439 0.17022 0.17167 0.17800 0.18022 0.18566 0.18966 0.19691 0.20080 0.20721 0.21561 0.21753 0.22530 0.23037 0.23938 0.24376 0.24589 0.25259 0.26125 0.26495 0.27405 0.27969 0.28926 0.29334 0.29713 0.30337 0.31200 0.31490 0.32579 0.33168 0.33479 0.34031 0.34200 0.34877 0.35810 0.35980 0.36614 0.37071 0.37675 0.38125 0.38810 0.40564 0.41706 0.42340 0.42890 0.43613 0.44447 0.45157 0.46577 0.46715 0.48573 0.48840 0.51042 0.52279 0.53024 0.53461 0.54368 0.56987 0.57844 0.58601 0.61087 0.61897 0.62479 0.63130 0.63635 0.64764 0.65001 0.66305 0.66478 0.67910 0.68629 0.69367 0.69796 0.71800 0.72128 0.72790 0.74463 0.74746 0.76713 0.77219 0.77806 0.81116 0.82915 0.84039 0.84187 0.86146 0.87614 0.88540 0.90264 0.91726 0.92099 0.92644 0.94421 0.96390 0.98108 1.01283 1.01854 1.03060 1.03848 1.04312 1.04965 1.06656 1.07643 1.08098 1.09790 1.10572 1.12571 1.14831 1.15760 1.18731 1.20003 1.21198 1.21922 1.22180 1.25109 1.27746 1.28668 1.34335 1.36302 1.38234 1.40017 1.43323 1.43787 1.47674 1.48719 1.52522 1.53278 1.54438 1.55386 1.55841 1.56159 1.56937 1.57812 1.58528 1.59762 1.60491 1.61149 1.62532 1.62950 1.63878 1.64060 1.66190 1.66399 1.66953 1.67707 1.68512 1.70071 1.70863 1.71281 1.71611 1.73842 1.74371 1.75271 1.77593 1.78249 1.80422 1.85326 1.86381 1.88022 1.89606 1.90930 1.94433 1.94996 1.98205 1.99293 2.00161 2.03148 2.05182 2.05805 2.09229 2.10854 2.11645 2.11805 2.13422 2.16339 2.16609 2.17002 2.20501 2.25206 2.30486 2.33100 2.34888 2.41107 2.42083 2.46088 2.47008 2.47526 2.48434 2.48769 2.50203 2.51183 2.52162 2.53934 2.54820 2.55004 2.56209 2.57544 2.59824 2.60128 2.62148 2.62685 2.64075 2.66451 2.68477 2.73324 2.75750 2.76616 2.77155 2.78122 2.81437 2.82125 2.83915 2.86037 2.87327 2.90241 2.91632 2.95555 2.96232 2.98050 3.01908 3.07935 3.08377 3.09958 3.10588 3.11848 3.14197 3.15282 3.23918 3.30373 3.32995 3.40790 3.59359 3.73063 3.75757 3.76442 3.77335 3.78134 3.79293 3.79733 3.82396 3.84128 3.97848 4.01450 4.09483 4.17277 4.98473 5.00881 5.04050 5.05289 5.12586 5.16858 5.27924 5.45383 5.47782 7.27002 7.93430 7.94915 13.95319 13.98147 14.07108 17.33714 17.35756 17.44944 17.46041 17.47303 17.48628 23.82598 23.83594 23.85994 23.88658 23.89258 23.98104 49.87723 49.88084 49.93262 163.37902 189.11841 189.12210 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 S S P O O O C C C C C C H H H H H H H H H H H H H H H 0.171121 0.094232 0.003582 -0.121285 -0.209005 -0.322218 -0.726269 -0.139085 -0.196143 -0.676813 -0.304020 -0.238805 0.222938 0.200556 0.190848 0.197929 0.172996 0.175288 0.137603 0.191974 0.150384 0.173186 0.174124 0.163132 0.171626 0.180201 0.161924 0.00000 2.5336 0.5867 1.1939 2.8616 -95.7436 -93.1877 -93.4274 2.1076 -0.2521 -5.1034 -1.6241 0.9319 0.6922 2.1076 -0.2521 -5.1034 82.1242 13.7469 7.3051 17.2236 24.2931 32.8169 19.6047 2.3165 -8.7519 -18.7813 -3447.4860 -960.6030 -663.6731 -33.6678 -32.1511 44.4327 -22.6293 18.5842 -20.4554 -712.9299 -627.2328 -264.3160 -20.4610 -15.5293 12.3834 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON38 ALCAMI 2024-09-04T00:00:00.000 0 Wavefunction Demeton-S-methyl CONF44 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1601.389592 RMSD=5.230e-09 Dipole=0.984317,-0.4547896,-0.3030364 Quadrupole=-1.5017874,-1.3139494,2.8157368,-1.2053367,0.0687855,-3.2519745 PG=C01 [X(C6H15O3P1S2)] 0 0.8497524485 1.7134507011 0.0213349509 0 -3.5513241175 0.7366305693 0.0608618488 0 1.4432036155 -0.2976565934 0.1653721622 0 1.661178662 -0.520326229 1.738054687 0 2.9725828265 -0.3452283997 -0.3518976608 0 0.5283501026 -1.2462529703 -0.5213239471 0 -0.9086854772 1.4408085479 -0.5218972083 0 -1.8144027811 0.9625740109 0.6048734803 0 -3.4161046045 -0.7250138117 -1.0545247433 0 -2.8602354806 -1.9896856797 -0.4051342319 0 2.1638705004 -1.7883406093 2.223071602 0 3.2412080249 -0.3695902402 -1.7702041383 0 -0.8873454648 0.7319630273 -1.3470146401 0 -1.2272390925 2.4140851409 -0.8980431893 0 -1.8581886891 1.7024965614 1.406101115 0 -1.4454275513 0.0305581584 1.0328227367 0 -4.4467809173 -0.8744928101 -1.3864043821 0 -2.8330328781 -0.4514283286 -1.936905885 0 -2.9502826035 -2.8291701787 -1.1024895031 0 -1.8008727989 -1.8834898092 -0.166504082 0 -3.4128767646 -2.2387998034 0.5042942538 0 3.1950769166 -1.9320813477 1.8942957853 0 1.534794034 -2.6080291102 1.8691833719 0 2.1224893174 -1.7287886124 3.3086868882 0 2.9180476087 0.567495591 -2.231673103 0 2.7302694708 -1.2125778917 -2.2391991994 0 4.3195251454 -0.4764310534 -1.8711255194 Gaussian 16 4-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(C6H15O3PS2)] 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 0 215.16616099999993 AuxInfo=1/0/N:7;8;9;10;11;12;4;5;6;3;1;2;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27/rA:27nS0S0P0O0O0O0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8498,1.7135,.0213;-3.5513,.7366,.0609;1.4432,-.2977,.1654;1.6612,-.5203,1.7381;2.9726,-.3452,-.3519;.5283,-1.2463,-.5213;-.9087,1.4408,-.5219;-1.8144,.9626,.6049;-3.4161,-.725,-1.0545;-2.8602,-1.9897,-.4051;2.1639,-1.7883,2.2231;3.2412,-.3696,-1.7702;-.8873,.732,-1.347;-1.2272,2.4141,-.898;-1.8582,1.7025,1.4061;-1.4454,.0306,1.0328;-4.4468,-.8745,-1.3864;-2.833,-.4514,-1.9369;-2.9503,-2.8292,-1.1025;-1.8009,-1.8835,-.1665;-3.4129,-2.2388,.5043;3.1951,-1.9321,1.8943;1.5348,-2.608,1.8692;2.1225,-1.7288,3.3087;2.918,.5675,-2.2317;2.7303,-1.2126,-2.2392;4.3195,-.4764,-1.8711; 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 Demeton-S-methyl CONF44 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 32 32 31 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 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 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 13.6000000 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 390 A 378 A 378 594 390 61 61 1145.4083562450 27 27 27 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 -0.0272919796 0.000000 4.508349 0.000000 2.101781 5.101566 0.000000 2.931774 5.618105 1.603255 0.000000 2.980582 6.625870 1.615188 2.473528 0.000000 3.026157 4.573238 1.486050 2.629651 2.610522 0.000000 1.860521 2.796250 3.004327 3.944317 4.275871 3.047191 0.000000 2.828791 1.834092 3.520418 3.944966 5.053809 3.411118 1.522710 0.000000 5.030022 1.843577 5.028286 5.798207 6.438420 4.014314 3.355835 2.857797 0.000000 5.259192 2.850887 4.659187 5.214927 6.060433 3.471124 3.948477 3.290854 1.526464 0.000000 4.340172 6.611662 2.641141 1.447688 3.060565 3.240446 5.234774 5.100270 6.558157 5.673592 0.000000 3.642490 7.121448 2.642811 3.850597 1.443727 3.112529 4.696534 5.742374 6.705098 6.458772 4.372615 0.000000 2.419340 3.013125 2.962919 4.192953 4.129122 2.568910 1.087996 2.173128 2.933079 3.490961 5.329856 4.293887 0.000000 2.376981 3.022371 3.951665 4.889043 5.054759 4.077019 1.090976 2.170347 3.830086 4.722588 6.237096 5.336341 1.773877 0.000000 3.041487 2.368390 4.054530 4.175773 5.533542 4.255074 2.164998 1.091498 3.791383 4.232834 5.387982 6.355022 3.076381 2.492697 0.000000 3.020445 2.424468 3.033873 3.232929 4.645157 2.818052 2.166576 1.089925 2.968413 2.854958 4.213326 5.475549 2.543040 3.075232 1.762126 0.000000 6.060730 2.343532 6.118224 6.869851 7.509812 5.063447 4.315798 3.777488 1.093061 2.173401 7.587104 7.714104 3.905359 4.628033 4.597801 3.959785 0.000000 4.699395 2.432797 4.767538 5.805861 6.019028 3.732896 3.047281 3.081826 1.092437 2.171014 6.637906 6.077079 2.352464 3.445138 4.094559 3.313163 1.756764 0.000000 6.028155 3.798628 5.226735 5.887701 6.466351 3.865781 4.768430 4.310758 2.155636 1.095056 6.188477 6.695516 4.122763 5.522898 5.293553 3.873266 2.478080 2.522628 0.000000 4.472033 3.159241 3.626161 4.179876 5.018615 2.440747 3.460240 2.948777 2.177067 1.091087 4.630153 5.503301 3.011433 4.396971 3.916078 2.286549 3.083352 2.500095 1.758273 0.000000 5.832970 3.011476 5.240651 5.497395 6.715115 4.191695 4.567665 3.579669 2.172896 1.092946 5.852967 7.276272 4.316374 5.328499 4.331758 3.049620 2.550497 3.080645 1.773213 1.781789 0.000000 4.722122 7.483143 2.954586 2.090528 2.759165 3.662924 5.835687 5.927607 7.338956 6.477461 1.091852 3.983976 5.854007 6.800235 6.243716 5.111592 8.383286 7.294419 6.895719 5.404514 6.759529 0.000000 4.749633 6.350226 2.872139 2.095631 3.481480 2.929486 5.299146 5.056165 6.050224 4.987099 1.092183 4.600826 5.231275 6.364590 5.505216 4.067353 7.027321 6.181841 5.384761 3.974375 5.145746 1.792784 0.000000 4.927023 6.987046 3.519943 2.034717 4.004594 4.176494 5.823035 5.482076 7.121882 6.219974 1.088035 5.375322 6.065473 6.788274 5.589217 4.583109 8.119668 7.328376 6.811926 5.243439 6.226155 1.786694 1.786231 0.000000 3.266053 6.865646 2.944398 4.303698 2.090358 3.453351 4.281343 5.531561 6.570977 6.577536 5.095439 1.093397 3.910331 4.729890 6.110161 5.475870 7.552120 5.848078 6.873841 5.704425 7.445899 4.832003 5.367902 6.049911 0.000000 4.148253 6.967648 2.876731 4.176208 2.091152 2.792969 4.819915 5.785679 6.278462 5.934765 4.534774 1.091624 4.202900 5.532925 6.545214 5.448666 7.235441 5.623261 6.014495 5.027667 6.805743 4.221316 4.500584 5.604901 1.789966 0.000000 4.518441 8.194776 3.528811 4.482735 2.034581 4.097267 5.729783 6.769518 7.782583 7.482515 4.809408 1.088287 5.370885 6.329974 7.324759 6.474923 8.788716 7.152904 7.679602 6.507290 8.278804 4.190668 5.127216 5.764184 1.784353 1.789727 0.000000 C6H15O3PS2 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 0 215.16616099999993 AuxInfo=1/0/N:7;8;9;10;11;12;4;5;6;3;1;2;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27/rA:27nS0S0P0O0O0O0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7312,-1.7774,-.5201;-3.5486,-.3628,-.4353;1.5134,.1047,-.0072;1.8646,.7714,-1.4223;2.9991,-.1744,.5618;.6408,.8921,.9021;-1.0302,-1.494,.008;-1.8044,-.5994,-.9506;-3.363,.6652,1.0838;-2.649,1.9993,.8833;2.5141,2.0644,-1.4679;3.1648,-.6132,1.9272;-1.0048,-1.0774,1.0127;-1.4622,-2.495,.0494;-1.8566,-1.0502,-1.9432;-1.3222,.3728,-1.052;-4.3973,.8174,1.4029;-2.8729,.0737,1.8606;-2.7131,2.5906,1.8027;-1.5891,1.8565,.6673;-3.1091,2.5725,.0744;3.5274,1.988,-1.0685;1.9379,2.8004,-.9029;2.5466,2.3438,-2.5189;2.7253,-1.6054,2.0607;2.6997,.0968,2.6136;4.2382,-.6601,2.1007; 0.9652674 0.3404341 0.3175841 NPDir=0 NMtPBC= 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= 378 RedAO= T EigKep= 2.59D-05 NBF= 378 NBsUse= 378 1.00D-06 EigRej= -1.00D+00 NBFU= 378 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 389 389 389 389 389 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -1601.38959199712 -1601.38959200 1 1.597837548492e+03 -6.080860809053e+03 1.736252604298e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415265785 LenY= 1415113244 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 4.9568 250.13 0.0276 0.000 61 62 0.68575 61 63 0.11109 -1601.20743154 2 Singlet-A 5.2674 235.38 0.0048 0.000 61 62 -0.12649 61 63 0.48827 61 64 -0.28465 61 66 0.32417 61 67 0.14500 61 70 -0.11073 3 Singlet-A 5.5357 223.97 0.0055 0.000 60 62 0.63461 60 63 0.11084 61 64 -0.16214 61 67 -0.13003 4 Singlet-A 5.6337 220.08 0.0308 0.000 61 63 -0.21910 61 64 0.29989 61 65 0.27933 61 66 0.42976 61 67 0.24956 61 69 0.11061 5 Singlet-A 5.6706 218.65 0.0066 0.000 60 62 0.19955 61 63 0.38671 61 64 0.48879 61 66 -0.22130 61 67 0.12178 6 Singlet-A 5.8225 212.94 0.0018 0.000 61 63 0.10691 61 65 0.60093 61 66 -0.19902 61 67 -0.14246 61 68 0.15338 61 69 0.12579 7 Singlet-A 5.8933 210.38 0.0163 0.000 61 64 -0.20723 61 66 -0.28737 61 67 0.55411 61 68 -0.12403 61 69 0.16596 8 Singlet-A 6.1501 201.60 0.0093 0.000 61 63 0.13568 61 67 -0.15519 61 68 -0.41989 61 69 0.46976 61 72 -0.11491 9 Singlet-A 6.2246 199.19 0.0077 0.000 61 65 -0.22622 61 68 0.50597 61 69 0.40086 61 71 0.12098 10 Singlet-A 6.2843 197.29 0.0125 0.000 60 63 0.57362 60 64 -0.34736 PT5551.900S Wed Sep 4 19:27:55 2024 -88.86496 -88.83616 -77.19206 -19.16757 -19.16640 -19.09859 -10.24004 -10.23994 -10.21730 -10.20373 -10.19659 -10.15566 -7.95170 -7.92215 -6.67444 -5.91526 -5.91184 -5.90573 -5.88619 -5.88242 -5.87577 -4.83678 -4.83599 -4.83487 -1.09735 -1.05010 -0.98443 -0.83119 -0.79158 -0.75374 -0.72912 -0.71496 -0.67318 -0.63041 -0.58254 -0.57172 -0.53275 -0.50769 -0.49016 -0.48504 -0.47296 -0.46044 -0.45888 -0.45090 -0.42736 -0.42141 -0.41236 -0.39627 -0.38580 -0.37642 -0.37505 -0.36611 -0.34938 -0.34153 -0.33606 -0.32626 -0.31294 -0.30508 -0.30131 -0.26609 -0.22529 -0.01768 -0.00276 0.00151 0.00610 0.01373 0.01856 0.02517 0.02879 0.03417 0.03970 0.04596 0.04882 0.05293 0.05614 0.06037 0.06347 0.06477 0.07151 0.07875 0.08137 0.08459 0.08855 0.09591 0.09973 0.10338 0.10928 0.11022 0.11325 0.11844 0.12229 0.12598 0.12958 0.13682 0.13950 0.14436 0.14997 0.15195 0.15412 0.16306 0.16439 0.17022 0.17167 0.17800 0.18022 0.18566 0.18966 0.19691 0.20080 0.20721 0.21561 0.21753 0.22530 0.23037 0.23938 0.24376 0.24589 0.25259 0.26125 0.26495 0.27405 0.27969 0.28926 0.29334 0.29713 0.30337 0.31200 0.31490 0.32579 0.33168 0.33479 0.34031 0.34200 0.34877 0.35810 0.35980 0.36614 0.37071 0.37675 0.38125 0.38810 0.40564 0.41706 0.42340 0.42890 0.43613 0.44447 0.45157 0.46577 0.46715 0.48573 0.48840 0.51042 0.52279 0.53024 0.53461 0.54368 0.56987 0.57844 0.58601 0.61087 0.61897 0.62479 0.63130 0.63635 0.64764 0.65001 0.66305 0.66478 0.67910 0.68629 0.69367 0.69796 0.71800 0.72128 0.72790 0.74463 0.74746 0.76713 0.77219 0.77806 0.81116 0.82915 0.84039 0.84187 0.86146 0.87614 0.88540 0.90264 0.91726 0.92099 0.92644 0.94421 0.96390 0.98108 1.01283 1.01854 1.03060 1.03848 1.04312 1.04965 1.06656 1.07643 1.08098 1.09790 1.10572 1.12571 1.14831 1.15760 1.18731 1.20003 1.21198 1.21922 1.22180 1.25109 1.27746 1.28668 1.34335 1.36302 1.38234 1.40017 1.43323 1.43787 1.47674 1.48719 1.52522 1.53278 1.54438 1.55386 1.55841 1.56159 1.56937 1.57812 1.58528 1.59762 1.60491 1.61149 1.62532 1.62950 1.63878 1.64060 1.66190 1.66399 1.66953 1.67707 1.68512 1.70071 1.70863 1.71281 1.71611 1.73842 1.74371 1.75271 1.77593 1.78249 1.80422 1.85326 1.86381 1.88022 1.89606 1.90930 1.94433 1.94996 1.98205 1.99293 2.00161 2.03148 2.05182 2.05805 2.09229 2.10854 2.11645 2.11805 2.13422 2.16339 2.16609 2.17002 2.20501 2.25206 2.30486 2.33100 2.34888 2.41107 2.42083 2.46088 2.47008 2.47526 2.48434 2.48769 2.50203 2.51183 2.52162 2.53934 2.54820 2.55004 2.56209 2.57544 2.59824 2.60128 2.62148 2.62685 2.64075 2.66451 2.68477 2.73324 2.75750 2.76616 2.77155 2.78122 2.81437 2.82125 2.83915 2.86037 2.87327 2.90241 2.91632 2.95555 2.96232 2.98050 3.01908 3.07935 3.08377 3.09958 3.10588 3.11848 3.14197 3.15282 3.23918 3.30373 3.32995 3.40790 3.59359 3.73063 3.75757 3.76442 3.77335 3.78134 3.79293 3.79733 3.82396 3.84128 3.97848 4.01450 4.09483 4.17277 4.98473 5.00881 5.04050 5.05289 5.12586 5.16858 5.27924 5.45383 5.47782 7.27002 7.93430 7.94915 13.95319 13.98147 14.07108 17.33714 17.35756 17.44944 17.46041 17.47303 17.48628 23.82598 23.83594 23.85994 23.88658 23.89258 23.98104 49.87723 49.88084 49.93262 163.37902 189.11841 189.12210 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 S S P O O O C C C C C C H H H H H H H H H H H H H H H 0.171121 0.094232 0.003582 -0.121285 -0.209005 -0.322218 -0.726269 -0.139085 -0.196143 -0.676813 -0.304020 -0.238805 0.222938 0.200556 0.190848 0.197929 0.172996 0.175288 0.137603 0.191974 0.150384 0.173186 0.174124 0.163132 0.171626 0.180201 0.161924 0.00000 2.5336 0.5867 1.1939 2.8616 -95.7436 -93.1877 -93.4274 2.1076 -0.2521 -5.1034 -1.6241 0.9319 0.6922 2.1076 -0.2521 -5.1034 82.1242 13.7469 7.3051 17.2236 24.2931 32.8169 19.6047 2.3165 -8.7519 -18.7813 -3447.4860 -960.6030 -663.6731 -33.6678 -32.1511 44.4327 -22.6293 18.5842 -20.4554 -712.9299 -627.2328 -264.3160 -20.4610 -15.5293 12.3834 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON38 ALCAMI 2024-09-04T00:00:00.000 0 Electronic spectrum Demeton-S-methyl CONF44 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1601.389592 RMSD=5.229e-09 PG=C01 [X(C6H15O3P1S2)] 0 0.8497524485 1.7134507011 0.0213349509 0 -3.5513241175 0.7366305693 0.0608618488 0 1.4432036155 -0.2976565934 0.1653721622 0 1.661178662 -0.520326229 1.738054687 0 2.9725828265 -0.3452283997 -0.3518976608 0 0.5283501026 -1.2462529703 -0.5213239471 0 -0.9086854772 1.4408085479 -0.5218972083 0 -1.8144027811 0.9625740109 0.6048734803 0 -3.4161046045 -0.7250138117 -1.0545247433 0 -2.8602354806 -1.9896856797 -0.4051342319 0 2.1638705004 -1.7883406093 2.223071602 0 3.2412080249 -0.3695902402 -1.7702041383 0 -0.8873454648 0.7319630273 -1.3470146401 0 -1.2272390925 2.4140851409 -0.8980431893 0 -1.8581886891 1.7024965614 1.406101115 0 -1.4454275513 0.0305581584 1.0328227367 0 -4.4467809173 -0.8744928101 -1.3864043821 0 -2.8330328781 -0.4514283286 -1.936905885 0 -2.9502826035 -2.8291701787 -1.1024895031 0 -1.8008727989 -1.8834898092 -0.166504082 0 -3.4128767646 -2.2387998034 0.5042942538 0 3.1950769166 -1.9320813477 1.8942957853 0 1.534794034 -2.6080291102 1.8691833719 0 2.1224893174 -1.7287886124 3.3086868882 0 2.9180476087 0.567495591 -2.231673103 0 2.7302694708 -1.2125778917 -2.2391991994 0 4.3195251454 -0.4764310534 -1.8711255194 Gaussian 16 4-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(C6H15O3PS2)] 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 0 215.16616099999993 AuxInfo=1/0/N:7;8;9;10;11;12;4;5;6;3;1;2;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27/rA:27nS0S0P0O0O0O0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8498,1.7135,.0213;-3.5513,.7366,.0609;1.4432,-.2977,.1654;1.6612,-.5203,1.7381;2.9726,-.3452,-.3519;.5283,-1.2463,-.5213;-.9087,1.4408,-.5219;-1.8144,.9626,.6049;-3.4161,-.725,-1.0545;-2.8602,-1.9897,-.4051;2.1639,-1.7883,2.2231;3.2412,-.3696,-1.7702;-.8873,.732,-1.347;-1.2272,2.4141,-.898;-1.8582,1.7025,1.4061;-1.4454,.0306,1.0328;-4.4468,-.8745,-1.3864;-2.833,-.4514,-1.9369;-2.9503,-2.8292,-1.1025;-1.8009,-1.8835,-.1665;-3.4129,-2.2388,.5043;3.1951,-1.9321,1.8943;1.5348,-2.608,1.8692;2.1225,-1.7288,3.3087;2.918,.5675,-2.2317;2.7303,-1.2126,-2.2392;4.3195,-.4764,-1.8711; 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 Demeton-S-methyl CONF44 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 32 32 31 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 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 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 13.6000000 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 699 A 627 A 627 903 699 61 61 1145.4083562450 27 27 27 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 -0.0272919796 0.000000 4.508349 0.000000 2.101781 5.101566 0.000000 2.931774 5.618105 1.603255 0.000000 2.980582 6.625870 1.615188 2.473528 0.000000 3.026157 4.573238 1.486050 2.629651 2.610522 0.000000 1.860521 2.796250 3.004327 3.944317 4.275871 3.047191 0.000000 2.828791 1.834092 3.520418 3.944966 5.053809 3.411118 1.522710 0.000000 5.030022 1.843577 5.028286 5.798207 6.438420 4.014314 3.355835 2.857797 0.000000 5.259192 2.850887 4.659187 5.214927 6.060433 3.471124 3.948477 3.290854 1.526464 0.000000 4.340172 6.611662 2.641141 1.447688 3.060565 3.240446 5.234774 5.100270 6.558157 5.673592 0.000000 3.642490 7.121448 2.642811 3.850597 1.443727 3.112529 4.696534 5.742374 6.705098 6.458772 4.372615 0.000000 2.419340 3.013125 2.962919 4.192953 4.129122 2.568910 1.087996 2.173128 2.933079 3.490961 5.329856 4.293887 0.000000 2.376981 3.022371 3.951665 4.889043 5.054759 4.077019 1.090976 2.170347 3.830086 4.722588 6.237096 5.336341 1.773877 0.000000 3.041487 2.368390 4.054530 4.175773 5.533542 4.255074 2.164998 1.091498 3.791383 4.232834 5.387982 6.355022 3.076381 2.492697 0.000000 3.020445 2.424468 3.033873 3.232929 4.645157 2.818052 2.166576 1.089925 2.968413 2.854958 4.213326 5.475549 2.543040 3.075232 1.762126 0.000000 6.060730 2.343532 6.118224 6.869851 7.509812 5.063447 4.315798 3.777488 1.093061 2.173401 7.587104 7.714104 3.905359 4.628033 4.597801 3.959785 0.000000 4.699395 2.432797 4.767538 5.805861 6.019028 3.732896 3.047281 3.081826 1.092437 2.171014 6.637906 6.077079 2.352464 3.445138 4.094559 3.313163 1.756764 0.000000 6.028155 3.798628 5.226735 5.887701 6.466351 3.865781 4.768430 4.310758 2.155636 1.095056 6.188477 6.695516 4.122763 5.522898 5.293553 3.873266 2.478080 2.522628 0.000000 4.472033 3.159241 3.626161 4.179876 5.018615 2.440747 3.460240 2.948777 2.177067 1.091087 4.630153 5.503301 3.011433 4.396971 3.916078 2.286549 3.083352 2.500095 1.758273 0.000000 5.832970 3.011476 5.240651 5.497395 6.715115 4.191695 4.567665 3.579669 2.172896 1.092946 5.852967 7.276272 4.316374 5.328499 4.331758 3.049620 2.550497 3.080645 1.773213 1.781789 0.000000 4.722122 7.483143 2.954586 2.090528 2.759165 3.662924 5.835687 5.927607 7.338956 6.477461 1.091852 3.983976 5.854007 6.800235 6.243716 5.111592 8.383286 7.294419 6.895719 5.404514 6.759529 0.000000 4.749633 6.350226 2.872139 2.095631 3.481480 2.929486 5.299146 5.056165 6.050224 4.987099 1.092183 4.600826 5.231275 6.364590 5.505216 4.067353 7.027321 6.181841 5.384761 3.974375 5.145746 1.792784 0.000000 4.927023 6.987046 3.519943 2.034717 4.004594 4.176494 5.823035 5.482076 7.121882 6.219974 1.088035 5.375322 6.065473 6.788274 5.589217 4.583109 8.119668 7.328376 6.811926 5.243439 6.226155 1.786694 1.786231 0.000000 3.266053 6.865646 2.944398 4.303698 2.090358 3.453351 4.281343 5.531561 6.570977 6.577536 5.095439 1.093397 3.910331 4.729890 6.110161 5.475870 7.552120 5.848078 6.873841 5.704425 7.445899 4.832003 5.367902 6.049911 0.000000 4.148253 6.967648 2.876731 4.176208 2.091152 2.792969 4.819915 5.785679 6.278462 5.934765 4.534774 1.091624 4.202900 5.532925 6.545214 5.448666 7.235441 5.623261 6.014495 5.027667 6.805743 4.221316 4.500584 5.604901 1.789966 0.000000 4.518441 8.194776 3.528811 4.482735 2.034581 4.097267 5.729783 6.769518 7.782583 7.482515 4.809408 1.088287 5.370885 6.329974 7.324759 6.474923 8.788716 7.152904 7.679602 6.507290 8.278804 4.190668 5.127216 5.764184 1.784353 1.789727 0.000000 C6H15O3PS2 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 0 215.16616099999993 AuxInfo=1/0/N:7;8;9;10;11;12;4;5;6;3;1;2;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27/rA:27nS0S0P0O0O0O0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7312,-1.7774,-.5201;-3.5486,-.3628,-.4353;1.5134,.1047,-.0072;1.8646,.7714,-1.4223;2.9991,-.1744,.5618;.6408,.8921,.9021;-1.0302,-1.494,.008;-1.8044,-.5994,-.9506;-3.363,.6652,1.0838;-2.649,1.9993,.8833;2.5141,2.0644,-1.4679;3.1648,-.6132,1.9272;-1.0048,-1.0774,1.0127;-1.4622,-2.495,.0494;-1.8566,-1.0502,-1.9432;-1.3222,.3728,-1.052;-4.3973,.8174,1.4029;-2.8729,.0737,1.8606;-2.7131,2.5906,1.8027;-1.5891,1.8565,.6673;-3.1091,2.5725,.0744;3.5274,1.988,-1.0685;1.9379,2.8004,-.9029;2.5466,2.3438,-2.5189;2.7253,-1.6054,2.0607;2.6997,.0968,2.6136;4.2382,-.6601,2.1007; 0.9652674 0.3404341 0.3175841 NPDir=0 NMtPBC= 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= 627 RedAO= T EigKep= 1.69D-05 NBF= 627 NBsUse= 627 1.00D-06 EigRej= -1.00D+00 NBFU= 627 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 691 691 691 691 691 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -1601.39341506494 -1601.46722740256 -0.073812337625 -1601.46547020331 0.001757199253 -1601.46932219756 -0.003851994249 -1601.46936476886 -0.000042571301 -1601.46938047065 -0.000015701788 -1601.46938187848 -0.000001407835 -1601.46938193810 -0.000000059619 -1601.46938195284 -0.000000014737 -1601.46938195330 -0.000000000463 -1601.46938195330 0.000000000006 -1601.46938195 11 1.597580617469e+03 -6.081262937595e+03 1.736831873908e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414588157 LenY= 1414098857 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. PT5464.400S Wed Sep 4 19:39:21 2024 -88.86247 -88.83531 -77.17526 -19.16612 -19.16522 -19.09418 -10.23708 -10.23637 -10.21419 -10.20098 -10.19449 -10.15422 -7.94830 -7.92024 -6.65351 -5.91137 -5.90841 -5.90329 -5.88395 -5.88056 -5.87462 -4.81638 -4.81568 -4.81393 -1.08933 -1.04445 -0.97450 -0.82750 -0.78799 -0.74902 -0.72555 -0.71144 -0.67030 -0.62784 -0.57867 -0.56965 -0.52811 -0.50395 -0.48761 -0.48266 -0.47103 -0.45855 -0.45742 -0.44718 -0.42471 -0.41913 -0.41000 -0.39391 -0.38411 -0.37457 -0.37219 -0.36506 -0.34825 -0.34031 -0.33432 -0.32470 -0.31163 -0.30358 -0.30000 -0.26556 -0.22498 -0.01882 -0.00383 0.00254 0.00578 0.01259 0.01725 0.02447 0.02695 0.03201 0.03825 0.04320 0.04670 0.05062 0.05395 0.05803 0.06117 0.06271 0.06935 0.07591 0.07923 0.08309 0.08603 0.09368 0.09854 0.10097 0.10691 0.10773 0.10958 0.11502 0.12018 0.12285 0.12741 0.13387 0.13654 0.14123 0.14448 0.14834 0.14988 0.15861 0.16143 0.16452 0.16694 0.17200 0.17496 0.18000 0.18087 0.19086 0.19424 0.20115 0.20822 0.21142 0.21445 0.22198 0.22490 0.23505 0.23599 0.24224 0.24441 0.25248 0.25456 0.26104 0.26369 0.26485 0.27324 0.27768 0.28076 0.28759 0.28962 0.29758 0.30122 0.30604 0.30908 0.31235 0.31311 0.31956 0.32234 0.32792 0.33052 0.33393 0.34177 0.35182 0.35764 0.35864 0.36134 0.36622 0.37275 0.37325 0.38032 0.38763 0.39474 0.40153 0.40489 0.40944 0.42173 0.42609 0.42918 0.43611 0.44297 0.45525 0.46100 0.46262 0.47008 0.47487 0.48830 0.49056 0.50139 0.50499 0.51480 0.51840 0.52238 0.53331 0.53557 0.55147 0.55501 0.56867 0.57307 0.58205 0.58315 0.59691 0.60198 0.60946 0.61602 0.61841 0.62177 0.62645 0.63807 0.64104 0.64908 0.65276 0.65478 0.67041 0.67819 0.68213 0.68913 0.69427 0.69749 0.71044 0.71395 0.71702 0.72384 0.73256 0.73997 0.75394 0.76076 0.77329 0.77698 0.78144 0.78258 0.79899 0.81849 0.82369 0.82960 0.83645 0.84589 0.85215 0.86275 0.86660 0.88514 0.88744 0.89750 0.91180 0.91489 0.92858 0.93982 0.94312 0.95256 0.96430 0.96903 0.97149 0.98705 0.99430 0.99898 1.00295 1.00882 1.01903 1.02390 1.02751 1.03367 1.04468 1.04803 1.05612 1.06004 1.07134 1.07909 1.08276 1.08904 1.09673 1.10014 1.10743 1.11382 1.11637 1.11931 1.12812 1.13025 1.13463 1.14280 1.15644 1.16098 1.16902 1.17576 1.18149 1.18835 1.19050 1.20045 1.20857 1.21796 1.22194 1.23323 1.24039 1.24177 1.24966 1.25654 1.26978 1.27490 1.28563 1.29453 1.29820 1.30527 1.31107 1.31649 1.32453 1.32911 1.34311 1.34767 1.35130 1.36041 1.37165 1.37947 1.38628 1.39288 1.39548 1.40196 1.42398 1.42743 1.43303 1.44032 1.44827 1.45662 1.46445 1.47751 1.48008 1.49390 1.50996 1.52138 1.52748 1.53667 1.56199 1.57526 1.58404 1.61795 1.62188 1.63854 1.64680 1.67299 1.67700 1.68587 1.72930 1.74093 1.74560 1.77280 1.77615 1.79414 1.81406 1.83330 1.84856 1.85798 1.86870 1.87769 1.88768 1.89497 1.90776 1.91071 1.92392 1.93377 1.94629 1.95230 1.96222 1.96981 1.97713 1.98958 1.99876 2.00940 2.02351 2.03264 2.04669 2.04886 2.06116 2.07948 2.08773 2.09460 2.09661 2.10741 2.11610 2.14239 2.16030 2.18530 2.19085 2.19448 2.21066 2.22509 2.24528 2.25385 2.26834 2.27617 2.29647 2.32383 2.34192 2.34941 2.35831 2.36964 2.42269 2.45458 2.46393 2.47660 2.49763 2.52155 2.57151 2.66077 2.68547 2.70931 2.71258 2.73876 2.76329 2.77552 2.79061 2.80888 2.82129 2.84645 2.86428 2.89793 2.91760 2.92087 2.92588 2.93430 2.94075 2.96120 2.97804 2.99591 3.01557 3.02288 3.04801 3.05736 3.06458 3.07750 3.09589 3.11181 3.11597 3.14827 3.16289 3.17043 3.20199 3.21111 3.21936 3.26467 3.27068 3.28363 3.28857 3.29727 3.30918 3.31698 3.32239 3.32744 3.34743 3.35436 3.35985 3.37055 3.40955 3.41275 3.43754 3.48056 3.49642 3.51582 3.52429 3.54753 3.54967 3.55728 3.56704 3.57226 3.58092 3.60968 3.62478 3.63618 3.67219 3.68965 3.71141 3.73421 3.74599 3.76346 3.77615 3.78497 3.78702 3.81481 3.84175 3.85488 3.86563 3.88786 3.89546 3.91517 3.96716 4.08770 4.09984 4.11968 4.12696 4.15980 4.16890 4.20398 4.23166 4.24702 4.25509 4.27045 4.27530 4.29314 4.31233 4.33205 4.33639 4.35799 4.37930 4.38094 4.38809 4.40109 4.40868 4.41634 4.44076 4.45062 4.45845 4.47163 4.47936 4.48461 4.49349 4.52077 4.54224 4.56741 4.57716 4.61316 4.63889 4.65079 4.66255 4.68062 4.69863 4.72578 4.73359 4.75024 4.79394 4.83792 4.84295 4.88094 4.89268 4.94363 4.98130 5.00670 5.02500 5.05921 5.07606 5.08177 5.09764 5.13182 5.15023 5.18188 5.20498 5.22463 5.24807 5.26170 5.28048 5.30338 5.31867 5.34930 5.38129 5.39261 5.41222 5.45198 5.47034 5.49289 5.51361 5.54963 5.56450 5.58957 5.60421 5.62727 5.64266 5.68427 5.72783 5.74425 5.75187 5.76676 5.77433 5.78454 5.79437 5.80662 5.82668 5.84306 5.86976 5.96455 5.98051 6.18350 6.34798 6.39432 6.48918 7.15275 7.16266 7.16993 7.17591 7.25883 7.26250 7.26811 7.30451 7.31740 7.33725 7.36653 7.38530 7.54462 7.62837 7.64555 7.69199 7.80818 7.82089 7.84433 7.90795 7.91382 7.93019 7.93240 8.06096 8.08596 8.10089 8.10824 8.16057 8.18437 8.21786 8.25316 8.30275 8.44314 14.14514 14.22252 14.25923 14.36683 14.38676 14.39469 14.41487 14.42086 14.43047 14.46849 14.49190 14.52560 14.55481 14.66674 14.77531 14.88561 14.90115 15.09880 17.49561 17.52918 17.78078 17.90292 17.91063 17.94523 24.09030 24.16957 24.25243 24.26262 24.41343 24.44567 50.10702 50.13085 50.14667 164.35336 189.31223 189.38963 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 S S P O O O C C C C C C H H H H H H H H H H H H H H H -0.422854 -0.409681 0.818372 -0.448562 -0.497570 -0.515398 -0.214921 -0.028428 -0.219987 -0.430577 -0.088495 -0.086111 0.204250 0.170893 0.162779 0.181981 0.158260 0.155836 0.141100 0.240740 0.154533 0.167376 0.171972 0.151435 0.163306 0.171231 0.148522 -0.00000 2.5288 0.5174 1.0175 2.7745 -94.9087 -92.8796 -92.8482 1.8151 -0.6038 -4.8112 -1.3632 0.6659 0.6973 1.8151 -0.6038 -4.8112 83.2582 12.7687 6.0222 16.7894 23.1515 31.1206 19.3779 2.4397 -8.3137 -17.8417 -3428.2967 -961.3523 -663.4107 -34.1983 -32.8840 41.5155 -21.1147 15.1947 -19.4820 -713.1507 -628.3246 -264.6720 -18.5214 -14.6163 12.4191 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON38 ALCAMI 2024-09-04T00:00:00.000 0 Single Point Demeton-S-methyl CONF44 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1601.469382 RMSD=4.463e-09 Dipole=0.9825104,-0.4072568,-0.2455844 Quadrupole=-1.2892085,-1.4132343,2.7024428,-0.9604207,0.2960264,-3.0160738 PG=C01 [X(C6H15O3P1S2)] 0 0.8497524485 1.7134507011 0.0213349509 0 -3.5513241175 0.7366305693 0.0608618488 0 1.4432036155 -0.2976565934 0.1653721622 0 1.661178662 -0.520326229 1.738054687 0 2.9725828265 -0.3452283997 -0.3518976608 0 0.5283501026 -1.2462529703 -0.5213239471 0 -0.9086854772 1.4408085479 -0.5218972083 0 -1.8144027811 0.9625740109 0.6048734803 0 -3.4161046045 -0.7250138117 -1.0545247433 0 -2.8602354806 -1.9896856797 -0.4051342319 0 2.1638705004 -1.7883406093 2.223071602 0 3.2412080249 -0.3695902402 -1.7702041383 0 -0.8873454648 0.7319630273 -1.3470146401 0 -1.2272390925 2.4140851409 -0.8980431893 0 -1.8581886891 1.7024965614 1.406101115 0 -1.4454275513 0.0305581584 1.0328227367 0 -4.4467809173 -0.8744928101 -1.3864043821 0 -2.8330328781 -0.4514283286 -1.936905885 0 -2.9502826035 -2.8291701787 -1.1024895031 0 -1.8008727989 -1.8834898092 -0.166504082 0 -3.4128767646 -2.2387998034 0.5042942538 0 3.1950769166 -1.9320813477 1.8942957853 0 1.534794034 -2.6080291102 1.8691833719 0 2.1224893174 -1.7287886124 3.3086868882 0 2.9180476087 0.567495591 -2.231673103 0 2.7302694708 -1.2125778917 -2.2391991994 0 4.3195251454 -0.4764310534 -1.8711255194