Gaussian 16 GINC-GUADARRAMA ALCAMI Optimization Azinphos-methyl CONF83 water EM64L-G16RevC.01 20-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 31 31 82 82 514 (5D, 7F) 6-311+G(d,p) 87 87 C1[X(C10H12N3O3PS2)] C1[X(C10H12N3O3PS2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 305.22906099999983 0 1 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;7;8;9;4;5;6;3;1;2;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nS0S0P0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.3562,-1.1671,-.8437;-3.7772,.7595,-1.8305;-2.7237,.3101,-.2911;-1.9242,1.4781,.4469;-3.4753,-.2244,1.0145;1.6837,-2.3082,-.7287;.8223,-.8377,.7586;.8561,.2815,1.5037;1.8932,.9673,1.5732;3.0617,-.5413,.0717;-.4583,-1.4953,.7168;1.8475,-1.3215,-.0342;3.0312,.5942,.8823;4.2269,-.8864,-.6132;4.1686,1.3933,1.0117;5.3479,-.096,-.4753;5.3169,1.0439,.3355;-1.1682,2.42,-.3225;-4.3356,-1.3653,.9202;-.3265,-2.5723,.7807;-1.0412,-1.1774,1.5763;4.2491,-1.7658,-1.2422;4.1324,2.2724,1.6408;6.258,-.3565,-.9982;6.2036,1.6555,.4317;-.5858,3.0024,.3853;-1.8312,3.0824,-.8778;-.4902,1.9251,-1.0194;-5.1897,-1.1577,.2757;-4.6853,-1.5748,1.927;-3.7989,-2.2363,.5416; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6488912/Gau-457520.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6488912/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 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=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 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 Azinphos-methyl CONF83 water 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 32 31 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 3 3 4 5 6 7 7 7 8 9 10 10 10 11 11 13 14 14 15 15 16 16 17 18 18 18 19 19 19 3 11 3 4 5 18 19 12 8 11 12 9 13 12 13 14 20 21 15 16 22 17 23 17 24 25 26 27 28 29 30 31 2.0875 1.8301 1.9187 1.5962 1.5985 1.4321 1.432 1.2177 1.345 1.4402 1.3833 1.2453 1.3825 1.4472 1.3955 1.395 1.0869 1.0861 1.3961 1.3785 1.0815 1.3777 1.0816 1.3992 1.0814 1.0815 1.086 1.0894 1.091 1.0899 1.0861 1.0908 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 3 1 1 1 2 2 4 3 3 8 8 11 7 8 12 12 13 1 1 1 7 7 20 6 6 7 9 9 10 10 10 16 13 13 17 14 14 17 15 15 16 4 4 4 26 26 27 5 5 5 29 29 30 1 3 3 3 3 3 3 4 5 7 7 7 8 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 11 2 4 5 4 5 5 18 19 11 12 12 9 13 13 14 14 7 20 21 20 21 21 7 10 10 10 15 15 16 22 22 17 23 23 17 24 24 16 25 25 26 27 28 27 28 28 29 30 31 30 31 31 102.8596 108.2441 108.1855 106.7149 118.3305 118.3868 95.8843 119.82 119.6759 114.7298 126.1487 118.8633 120.669 120.5998 117.5703 122.1076 120.3192 112.2792 106.6944 111.0411 110.054 108.7029 107.9734 120.7001 126.2623 113.0377 121.8607 118.0232 120.1159 119.2247 120.2593 120.5158 119.236 119.4645 121.2995 120.4705 119.8538 119.6756 120.6325 119.7512 119.6163 106.5971 110.6415 111.896 109.4245 109.0437 109.1761 110.975 106.6212 111.3106 109.4204 109.4122 109.0351 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 11 11 11 3 3 3 1 2 5 1 2 4 3 3 3 3 3 3 11 12 8 8 8 12 12 12 8 8 11 11 7 8 8 13 13 14 14 12 12 14 14 12 12 13 13 9 9 10 10 10 10 22 22 13 13 23 23 14 14 24 24 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 8 9 9 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 3 3 3 11 11 11 4 4 4 5 5 5 18 18 18 19 19 19 8 8 11 11 11 11 11 11 12 12 12 12 9 13 13 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 2 4 5 7 20 21 18 18 18 19 19 19 26 27 28 29 30 31 9 9 1 20 21 1 20 21 6 10 6 10 13 10 15 6 7 6 7 9 15 9 15 16 22 16 22 17 23 17 23 17 24 17 24 16 25 16 25 15 25 15 25 -179.2661 51.3709 -50.8288 -100.6923 138.6605 21.2386 77.5411 -45.9269 -172.6923 -66.6319 55.633 -177.6423 -170.5989 70.5125 -51.4725 -64.0181 176.8999 58.0969 -177.0883 -3.0316 102.148 -139.1642 -21.1049 -72.3736 46.3142 164.3735 -175.823 4.187 -1.9878 178.0223 0.1839 0.9575 -179.2267 177.2702 -2.7405 -2.1097 177.8796 0.4759 -179.3361 179.8675 0.0554 179.6217 -0.5553 0.2585 -179.9185 179.9266 0.0247 -0.2542 179.8439 -0.3733 179.7262 179.8042 -0.0964 0.141 -179.8434 -179.959 0.0566 0.1757 -179.8399 -179.9236 0.0608 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 533 A 514 A 822 533 1922.2074321506 31 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= 514 RedAO= T EigKep= 1.38D-06 NBF= 514 NBsUse= 513 1.00D-06 EigRej= 7.70D-07 NBFU= 513 Berny optimization. local minimum Step number 27 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00329 0.00439 0.00760 0.01196 0.01598 0.01767 0.01833 0.01972 0.02131 0.02194 0.02203 0.02249 0.02269 0.02282 0.02325 0.02514 0.02652 0.02841 0.04002 0.04549 0.07542 0.07762 0.10143 0.10235 0.10734 0.10893 0.11713 0.12944 0.13098 0.14088 0.15164 0.15905 0.15992 0.15999 0.16003 0.16013 0.16052 0.16078 0.16213 0.16431 0.17033 0.20594 0.21468 0.22021 0.22629 0.22768 0.23744 0.24491 0.24677 0.25008 0.25159 0.25441 0.25641 0.26670 0.27646 0.30054 0.34598 0.34747 0.34840 0.34913 0.35272 0.35300 0.35304 0.35491 0.35805 0.35821 0.35824 0.35849 0.36975 0.38099 0.39979 0.40607 0.40829 0.43105 0.45014 0.45783 0.46873 0.47061 0.48360 0.48818 0.50008 0.50917 0.52465 0.54623 0.81715 0.91834 0.97730 -2.59762094e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 4.01080 3.51212 3.68344 3.04002 3.04226 2.74674 2.74856 2.32266 2.59453 2.74146 2.64047 2.37948 2.63190 2.74454 2.65766 2.64677 2.05658 2.05245 2.65119 2.61764 2.04560 2.61530 2.04660 2.65666 2.04718 2.04732 2.05471 2.06110 2.06276 2.06120 2.05495 2.06291 1.78368 1.92140 1.86752 1.86576 2.05149 2.06550 1.66750 2.12696 2.11270 1.98675 2.19721 2.09701 2.09897 2.10665 2.05958 2.12647 2.09694 1.99645 1.81794 1.91645 1.92219 1.88492 1.92546 2.10627 2.20214 1.97475 2.12833 2.05892 2.09593 2.08356 2.08467 2.11494 2.08217 2.08044 2.12057 2.10267 2.09210 2.08841 2.10509 2.09022 2.08787 1.83947 1.92014 1.92828 1.92782 1.91805 1.92833 1.92148 1.83936 1.92786 1.92533 1.92828 1.91976 -3.03624 0.99889 -0.77165 -1.15987 3.02410 0.96228 1.23095 -0.93969 -3.13975 -1.24855 0.93090 3.12064 -3.03086 1.17391 -0.95981 -1.13984 3.06725 0.99445 -3.05484 0.01487 1.88002 -2.36303 -0.25936 -1.19424 0.84590 2.94957 3.11472 -0.03439 -0.10291 3.03116 0.02358 -0.03949 3.09991 -3.13263 0.01698 0.03021 -3.10337 0.01704 -3.12232 3.13776 -0.00160 3.11823 -0.01846 -0.00167 -3.13836 -3.13505 0.00335 0.00439 -3.14039 0.00214 -3.13864 3.13874 -0.00204 -0.00395 3.13786 3.14091 -0.00047 0.00069 -3.14112 3.14147 -0.00033 0.00002 0.00000 0.00000 0.00001 0.00002 -0.00002 -0.00002 0.00001 -0.00002 0.00002 0.00001 0.00003 -0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00004 0.00002 -0.00001 0.00002 0.00002 -0.00004 -0.00004 0.00001 -0.00001 0.00005 0.00001 0.00002 -0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00009 -0.00004 -0.00003 -0.00004 0.00001 0.00006 -0.00001 0.00000 0.00001 -0.00002 -0.00000 -0.00001 0.00001 -0.00002 0.00001 -0.00006 0.00002 0.00003 0.00002 0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00002 -0.00001 -0.00002 -0.00000 0.00016 0.00012 0.00009 0.00004 0.00004 0.00003 -0.00009 -0.00015 -0.00010 -0.00002 -0.00008 -0.00012 0.00024 0.00024 0.00024 -0.00030 -0.00030 -0.00031 0.00010 -0.00008 0.00002 0.00001 0.00001 0.00018 0.00018 0.00018 0.00007 0.00000 -0.00011 -0.00018 0.00010 -0.00005 -0.00013 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-0.00012 -0.00018 -0.00022 -0.00022 -0.00001 0.00003 0.00000 0.00024 0.00025 0.00025 0.00003 0.00003 0.00002 -0.00002 0.00004 -0.00005 -0.00002 -0.00005 -0.00010 -0.00007 -0.00010 0.00000 -0.00002 0.00006 0.00003 -0.00003 0.00002 0.00007 -0.00002 0.00001 -0.00006 -0.00003 -0.00001 -0.00005 0.00003 -0.00002 0.00004 0.00001 0.00001 -0.00002 -0.00003 -0.00002 0.00002 0.00003 -0.00000 -0.00001 0.00003 0.00003 -0.00001 -0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00003 -0.00003 -0.00001 0.00002 0.00007 -0.00008 -0.00007 0.00001 -0.00005 0.00010 0.00003 0.00005 -0.00000 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00001 0.00000 -0.00002 0.00004 0.00010 -0.00006 -0.00004 -0.00002 -0.00001 0.00006 -0.00002 0.00000 0.00002 -0.00004 0.00000 -0.00003 0.00000 -0.00001 0.00000 -0.00006 0.00008 0.00004 -0.00005 -0.00001 0.00000 -0.00001 0.00003 -0.00002 0.00002 -0.00000 -0.00001 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1.86762 1.86570 2.05145 2.06548 1.66749 2.12702 2.11268 1.98675 2.19724 2.09697 2.09898 2.10662 2.05959 2.12646 2.09694 1.99639 1.81802 1.91648 1.92215 1.88491 1.92546 2.10626 2.20217 1.97473 2.12834 2.05892 2.09592 2.08356 2.08466 2.11495 2.08218 2.08043 2.12057 2.10267 2.09210 2.08842 2.10509 2.09022 2.08787 1.83949 1.92013 1.92831 1.92781 1.91803 1.92831 1.92149 1.83939 1.92791 1.92531 1.92824 1.91974 -3.03603 0.99905 -0.77149 -1.15994 3.02407 0.96219 1.23068 -0.94006 -3.14007 -1.24859 0.93085 3.12052 -3.03038 1.17440 -0.95933 -1.14011 3.06698 0.99417 -3.05476 0.01483 1.87999 -2.36303 -0.25939 -1.19416 0.84600 2.94965 3.11480 -0.03441 -0.10296 3.03101 0.02364 -0.03952 3.09985 -3.13269 0.01703 0.03023 -3.10324 0.01701 -3.12231 3.13765 -0.00167 3.11817 -0.01850 -0.00164 -3.13832 -3.13496 0.00344 0.00446 -3.14033 0.00217 -3.13861 3.13876 -0.00202 -0.00396 3.13783 3.14090 -0.00049 0.00065 -3.14114 3.14143 -0.00036 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000006 0.000905 0.000219 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.151205e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 3 3 4 5 6 7 7 7 8 9 10 10 10 11 11 13 14 14 15 15 16 16 17 18 18 18 19 19 19 3 11 3 4 5 18 19 12 8 11 12 9 13 12 13 14 20 21 15 16 22 17 23 17 24 25 26 27 28 29 30 31 2.1224 1.8585 1.9492 1.6087 1.6099 1.4535 1.4545 1.2291 1.373 1.4507 1.3973 1.2592 1.3927 1.4523 1.4064 1.4006 1.0883 1.0861 1.4029 1.3852 1.0825 1.384 1.083 1.4058 1.0833 1.0834 1.0873 1.0907 1.0916 1.0907 1.0874 1.0916 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 3 1 1 1 2 2 4 3 3 8 8 11 7 8 12 12 13 1 1 1 7 7 20 6 6 7 9 9 10 10 10 16 13 13 17 14 14 17 15 15 16 4 4 4 26 26 27 5 5 5 29 29 30 1 3 3 3 3 3 3 4 5 7 7 7 8 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 11 2 4 5 4 5 5 18 19 11 12 12 9 13 13 14 14 7 20 21 20 21 21 7 10 10 10 15 15 16 22 22 17 23 23 17 24 24 16 25 25 26 27 28 27 28 28 29 30 31 30 31 31 102.1971 110.088 107.0012 106.9002 117.5416 118.3446 95.5407 121.8657 121.0488 113.8322 125.8911 120.1498 120.2624 120.7022 118.0054 121.8378 120.1455 114.3883 104.1603 109.8042 110.1335 107.9981 110.3208 120.6805 126.1732 113.1447 121.9441 117.9676 120.0882 119.3792 119.4428 121.1774 119.2996 119.2004 121.4998 120.4744 119.8683 119.6574 120.6126 119.761 119.6264 105.394 110.0157 110.4823 110.4562 109.8959 110.485 110.0926 105.3878 110.4585 110.3133 110.4823 109.994 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 11 11 11 3 3 3 1 2 5 1 2 4 3 3 3 3 3 3 11 12 8 8 8 12 12 12 8 8 11 11 7 8 8 13 13 14 14 12 12 14 14 12 12 13 13 9 9 10 10 10 10 22 22 13 13 23 23 14 14 24 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 8 9 9 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 3 3 3 11 11 11 4 4 4 5 5 5 18 18 18 19 19 19 8 8 11 11 11 11 11 11 12 12 12 12 9 13 13 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 2 4 5 7 20 21 18 18 18 19 19 19 26 27 28 29 30 31 9 9 1 20 21 1 20 21 6 10 6 10 13 10 15 6 7 6 7 9 15 9 15 16 22 16 22 17 23 17 23 17 24 17 24 16 25 16 25 15 25 15 -173.9639 57.2319 -44.2126 -66.4559 173.2683 55.1347 70.5282 -53.84 -179.8946 -71.5369 53.3364 178.7995 -173.6554 67.2602 -54.9933 -65.3078 175.7406 56.978 -175.0295 0.8522 107.7172 -135.3916 -14.86 -68.4248 48.4664 168.998 178.4605 -1.9705 -5.8965 173.6725 1.3508 -2.2625 177.612 -179.4864 0.9729 1.7309 -177.8098 0.9761 -178.8959 179.7802 -0.0917 178.6616 -1.0575 -0.0956 -179.8146 -179.6254 0.1917 0.2516 -179.9313 0.1226 -179.831 179.8366 -0.1169 -0.2262 179.7859 179.961 -0.0269 0.0394 -179.9726 179.9931 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0346896054 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 305.22906099999983 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4.912578 0.000000 4.184692 3.255558 2.999337 2.094644 4.233193 5.161127 4.617661 4.701288 4.780379 4.735485 5.037569 4.683507 4.764785 5.314261 5.369267 5.844511 5.868421 1.090687 5.520492 5.908769 5.487664 5.670197 5.761088 6.543631 6.581605 1.789069 0.000000 3.141501 3.819892 2.918433 2.101088 4.212905 3.384514 3.249563 3.743696 3.959196 3.292015 3.770015 3.030635 3.732010 3.890133 4.619503 4.727383 5.043574 1.091566 5.488550 4.479123 4.481061 4.109607 5.278686 5.464116 5.941797 1.783694 1.792879 0.000000 4.163315 3.235232 2.973929 4.215815 2.096482 7.214776 5.634270 5.455609 6.400644 7.659165 4.798482 6.794689 7.442156 8.904342 8.531583 9.812025 9.643663 5.506996 1.090740 5.577908 4.216375 9.262710 8.615582 10.790079 10.519569 6.227110 5.645932 5.888536 0.000000 4.436974 4.568204 3.536647 4.383289 2.034059 6.988331 5.065639 4.626561 5.581634 7.200638 4.331836 6.400558 6.806472 8.554563 7.885778 9.415152 9.117267 5.822176 1.087432 5.100039 3.444347 9.023988 7.867671 10.456400 9.980710 6.315748 6.239771 6.211304 1.787664 0.000000 3.145502 3.836269 2.918974 4.215264 2.101699 6.064910 4.574639 4.644237 5.791346 6.838358 3.460621 5.768040 6.800865 8.108987 8.048733 9.158967 9.130942 5.494780 1.091645 4.051148 2.811626 8.375523 8.267536 10.138912 10.094613 6.205162 5.913665 5.598577 1.792957 1.784932 0.000000 C10H12N3O3PS2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 305.22906099999983 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;7;8;9;4;5;6;3;1;2;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nS0S0P0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7852,-1.3946,-.881;-3.6869,1.3202,-1.2798;-2.3252,.519,-.1384;-.9598,1.3412,.0801;-2.6503,.3385,1.428;1.4064,-2.1207,-1.4005;.598,-1.2873,.5662;.6696,-.498,1.6873;1.6558,.2645,1.8646;2.6726,-.4519,-.2432;-.6461,-2.0237,.4461;1.5554,-1.3567,-.4493;2.6741,.342,.9176;3.7139,-.34,-1.1732;3.7201,1.2478,1.1489;4.7407,.5597,-.9387;4.7424,1.353,.222;-.1609,1.8132,-1.0386;-3.8531,-.3495,1.8701;-.4455,-3.0539,.1583;-1.1491,-1.9919,1.4082;3.6999,-.9544,-2.0643;3.7073,1.8513,2.0481;5.5487,.6548,-1.6541;5.5521,2.0526,.3914;.7426,2.2243,-.595;-.7031,2.586,-1.5848;.0947,.9847,-1.7019;-4.7381,.2149,1.5733;-3.7789,-.3926,2.9541;-3.8883,-1.3597,1.4578; 0.6044451 0.1876485 0.1825229 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= 528 528 528 528 528 MxSgAt= 31 MxSgA2= 31. 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= 514 RedAO= T EigKep= 1.25D-06 NBF= 514 NBsUse= 513 1.00D-06 EigRej= 8.14D-07 NBFU= 513 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= 531 531 531 531 531 MxSgAt= 31 MxSgA2= 31. 1 2.53678111e+00 1.86156671e-02 9.41038074e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 16 16 15 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.002082038 -0.006659100 -0.009626735 -0.010486896 0.005362522 -0.012680111 0.003165020 -0.001840151 0.002405650 -0.000305706 0.000239909 0.006913243 0.001291490 0.003580937 0.007033121 -0.002119202 -0.015953284 -0.011064879 -0.003762476 -0.006629592 -0.002578178 -0.018786006 0.002628146 0.010183869 0.011383959 0.014352828 0.005787919 -0.001097355 -0.004530261 -0.002998834 -0.004449288 -0.005890458 0.007570074 0.009451693 0.007940703 0.003445017 0.002493019 0.002905056 0.001002015 0.001237232 -0.003933544 -0.003077238 0.001709974 0.004497593 0.002542741 0.004125947 -0.000919094 -0.002326996 0.004020281 0.003090183 0.000667085 0.007610750 0.010104874 -0.005437943 -0.008763994 -0.010433394 0.001334223 0.001575061 -0.000288987 -0.001535804 -0.000759131 0.001941306 -0.000437509 -0.001441578 -0.000896522 -0.000107391 -0.000481591 0.000692807 0.000691394 0.001187572 -0.000297956 -0.000680372 0.001184561 0.000837983 0.000146588 0.000184970 -0.000018259 0.001829820 -0.001801385 0.000403044 -0.000108878 0.000462886 -0.002358552 0.000265746 -0.000736050 0.001435028 -0.000728792 0.000141647 0.000917113 0.001737692 0.001682559 -0.000280877 -0.000166535 0.018786006 0.005384187 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1916.31739933814 -1916.31740236242 -0.000003024281 -1916.31740238393 -0.000000021513 -1916.31740239270 -0.000000008768 -1916.31740239447 -0.000000001769 -1916.31740239481 -0.000000000338 -1916.31740239476 0.000000000049 -1916.31740239470 0.000000000061 -1916.31740239472 -0.000000000025 -1916.31740239 9 1.911575132275e+03 -8.457620814866e+03 2.662676246072e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7549169023 LenY= 7548884401 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) PT54219.300S 2024-09-20T05:29:20.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 S S P O O O N N N C C C C C C C C C C H H H H H H H H H H H H 0.451149 -0.229219 -0.266662 -0.101448 -0.108623 -0.402971 0.094242 0.285597 -0.092118 2.022028 -0.697728 -0.276760 -1.269888 -0.465545 -0.111293 -0.225848 -0.233611 -0.432910 -0.413990 0.277473 0.279456 0.177322 0.176964 0.180063 0.180862 0.199472 0.206465 0.196993 0.200987 0.199089 0.200453 -0.00000 -88.87334 -88.82185 -77.20176 -19.17238 -19.17076 -19.12431 -14.42242 -14.41952 -14.37779 -10.31022 -10.25798 -10.23722 -10.22780 -10.22700 -10.21346 -10.19835 -10.19699 -10.19623 -10.19580 -7.95993 -7.90972 -6.68410 -5.92366 -5.91988 -5.91390 -5.87407 -5.86647 -5.86624 -4.84610 -4.84600 -4.84414 -1.11517 -1.09364 -1.06401 -1.05020 -0.96198 -0.89072 -0.81536 -0.80815 -0.78711 -0.76392 -0.72169 -0.71328 -0.70346 -0.69764 -0.65948 -0.63007 -0.59255 -0.57805 -0.55249 -0.52804 -0.52473 -0.51395 -0.49867 -0.49221 -0.48040 -0.47128 -0.46584 -0.46210 -0.45258 -0.45048 -0.44647 -0.44265 -0.41991 -0.41125 -0.40229 -0.39284 -0.38443 -0.38164 -0.37023 -0.36820 -0.35172 -0.32843 -0.31463 -0.31268 -0.31105 -0.28691 -0.28219 -0.27709 -0.26703 -0.25949 -0.25514 -0.08617 -0.07093 -0.02235 -0.00897 -0.00793 0.00334 0.00728 0.01213 0.01778 0.02214 0.02571 0.02978 0.03523 0.03796 0.04368 0.04968 0.05278 0.05536 0.05868 0.06228 0.06460 0.06783 0.07402 0.08028 0.08239 0.08498 0.08543 0.09064 0.09394 0.09749 0.10038 0.10419 0.10825 0.11352 0.11705 0.12296 0.12680 0.13186 0.13547 0.13856 0.14016 0.14515 0.14851 0.14983 0.15255 0.15707 0.16094 0.16175 0.16550 0.17154 0.17287 0.17786 0.18332 0.18549 0.18865 0.19112 0.19430 0.19743 0.19982 0.20460 0.20920 0.21190 0.21629 0.21937 0.22033 0.22307 0.22765 0.23306 0.23577 0.23859 0.24103 0.24330 0.24704 0.25174 0.25603 0.26169 0.26316 0.26555 0.27086 0.27480 0.27753 0.28136 0.28521 0.28824 0.29514 0.29771 0.29985 0.30504 0.30673 0.31121 0.31319 0.31893 0.32524 0.32627 0.32869 0.33513 0.34221 0.34570 0.34942 0.35326 0.35721 0.36114 0.36673 0.37174 0.37869 0.38387 0.38447 0.38972 0.40038 0.40281 0.40857 0.41558 0.42937 0.43985 0.46301 0.46437 0.47537 0.48286 0.48912 0.49403 0.49629 0.50747 0.52161 0.52919 0.53439 0.54643 0.55126 0.56258 0.56827 0.57131 0.58486 0.58814 0.59729 0.60449 0.60707 0.61674 0.62529 0.62943 0.63664 0.64180 0.64791 0.65917 0.66929 0.68002 0.68747 0.69012 0.69391 0.69886 0.70698 0.71105 0.71765 0.72127 0.72934 0.73501 0.74351 0.74709 0.76475 0.76627 0.77058 0.78943 0.80586 0.80986 0.81663 0.82067 0.82461 0.83358 0.84386 0.85150 0.85705 0.85980 0.86713 0.87423 0.88849 0.89000 0.89774 0.90796 0.91130 0.92353 0.92588 0.93067 0.94092 0.94346 0.95507 0.96260 0.96996 0.98117 0.99027 0.99933 1.00470 1.01324 1.03807 1.04279 1.05320 1.05747 1.06739 1.07689 1.07791 1.08224 1.09267 1.09564 1.11085 1.12396 1.13792 1.14332 1.16038 1.17408 1.19318 1.20962 1.21665 1.22996 1.23473 1.24091 1.25225 1.26486 1.28711 1.30706 1.32391 1.32615 1.34684 1.39989 1.40055 1.41848 1.43064 1.43486 1.44518 1.47004 1.48526 1.49909 1.51081 1.52104 1.53787 1.54206 1.54960 1.55348 1.55969 1.56063 1.57515 1.58674 1.59728 1.60018 1.61513 1.63420 1.63964 1.64866 1.65437 1.65994 1.66853 1.67561 1.68804 1.69635 1.70684 1.71143 1.71691 1.72965 1.74000 1.74285 1.74762 1.75422 1.76796 1.77887 1.78574 1.81264 1.81870 1.83311 1.84758 1.86299 1.87590 1.88691 1.89798 1.90393 1.91340 1.91931 1.92133 1.94882 1.95377 1.95704 1.96556 1.98404 1.98702 2.00382 2.02019 2.02393 2.04047 2.05928 2.06985 2.09019 2.10825 2.14671 2.16359 2.17742 2.19600 2.19958 2.22046 2.25539 2.27869 2.29866 2.31073 2.32510 2.36017 2.39140 2.41010 2.42758 2.45020 2.46377 2.47480 2.49172 2.50082 2.52060 2.52950 2.54266 2.54981 2.55472 2.57272 2.58330 2.59803 2.61491 2.64107 2.65477 2.67181 2.68252 2.71380 2.71707 2.73758 2.74103 2.75928 2.76206 2.76956 2.77778 2.78435 2.79641 2.80161 2.81315 2.82498 2.84338 2.85654 2.86705 2.87762 2.90513 2.91899 2.92824 2.93327 2.94541 2.96881 2.97355 2.98175 2.99169 3.02498 3.04597 3.07446 3.07716 3.12044 3.17577 3.18361 3.20272 3.22244 3.27904 3.31733 3.33713 3.36550 3.38658 3.40325 3.42091 3.45797 3.53145 3.54171 3.62249 3.64169 3.67450 3.77884 3.79509 3.80211 3.81140 3.82042 3.82772 3.85409 3.93140 3.93353 3.99666 4.01773 4.02325 4.03177 4.04645 4.07389 4.16286 4.20027 4.31972 4.58689 4.82711 4.86835 4.91997 5.04490 5.07659 5.08626 5.10872 5.13552 5.23605 5.42847 5.49066 5.65924 5.81702 7.14726 7.93768 7.97082 13.90695 13.96207 14.01842 17.34148 17.35650 17.35965 17.44141 17.47345 17.51056 23.60136 23.83685 23.89564 23.91264 23.92407 23.93377 23.94681 24.02857 24.08807 24.17288 35.43486 35.48718 35.68504 49.87788 49.90599 50.04804 163.27219 189.13201 189.16599 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 S S P O O O N N N C C C C C C C C C C H H H H H H H H H H H H 0.285386 -0.188636 -0.321180 -0.118733 -0.111877 -0.388850 0.201662 0.117907 -0.129574 1.707266 -0.530855 -0.251839 -0.959231 -0.450816 -0.210899 -0.166160 -0.187678 -0.420862 -0.368679 0.261698 0.273520 0.178787 0.179933 0.182201 0.182859 0.211361 0.209467 0.208705 0.203159 0.199456 0.202501 -0.00000 2.41331314e+00 -8.90548604e-02 8.25244646e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.1340 -0.2264 2.0976 6.4867 -110.9971 -131.6326 -140.9204 22.6669 -17.3238 -10.9685 16.8529 -3.7826 -13.0704 22.6669 -17.3238 -10.9685 143.9446 -3.5843 7.5623 8.6312 14.4882 45.8068 -6.0141 4.4695 24.8365 4.0264 -5460.3333 -1288.0102 -1170.6831 371.2244 -397.2269 89.8779 -41.1274 -126.9176 -17.8655 -1236.6829 -1128.3602 -424.5240 19.2678 14.5239 40.5579 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1916.3174024 2.994E-9 1.197E-5 13.0183548,-1.227849,-11.7905057,18.2063326,-10.3875493,-7.1891906 C01 [X(C10H12N3O3P1S2)] 2.3097706 0.0774476 1.0825901 0.000007063 -0.000015899 -0.000001057 -0.000002037 -0.000002924 -0.000006915 0.000013466 -0.000006726 -0.000023141 -0.000001915 0.000032384 -0.000022905 -0.000021451 -0.000008417 0.000021966 -0.000002197 -0.000009555 0.000000093 0.000014111 0.000029366 0.000031120 -0.000027174 -0.000022795 -0.000022054 0.000023246 0.000030887 0.000009039 -0.000005714 -0.000004990 0.000007406 -0.000025327 -0.000023450 -0.000002192 0.000018643 -0.000002273 0.000005684 -0.000010769 0.000001838 0.000004887 0.000005104 -0.000000698 0.000001411 0.000000999 0.000009189 -0.000002391 0.000002493 -0.000002208 0.000000403 -0.000002981 0.000002900 0.000001398 0.000002865 -0.000022518 0.000009083 0.000020240 0.000008741 -0.000008932 0.000004151 0.000005830 0.000014099 -0.000000982 0.000002465 0.000009755 0.000001167 -0.000006878 0.000008221 -0.000002496 0.000006522 -0.000003077 0.000000647 -0.000002100 0.000002528 -0.000001648 0.000004020 -0.000001941 0.000000190 -0.000005084 -0.000009571 -0.000000045 -0.000003310 -0.000009515 0.000001709 -0.000005943 -0.000003536 -0.000004504 0.000001042 -0.000007072 -0.000004373 0.000008275 -0.000002293 -0.000002480 0.000002307 -0.000000500 305.22906099999983 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;7;8;9;4;5;6;3;1;2;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nS0S0P0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5962,-1.6226,-.9975;-3.5933,.9621,-1.6881;-2.3214,.2744,-.3809;-1.0368,1.1824,-.0441;-2.8051,.1167,1.1465;1.669,-2.1702,-1.1463;.6046,-1.3344,.6933;.5084,-.5126,1.7889;1.4246,.312,2.046;2.7047,-.3984,.0847;-.5753,-2.1467,.4645;1.6696,-1.3735,-.2104;2.5344,.4249,1.2121;3.8335,-.2493,-.7311;3.496,1.3975,1.5245;4.7759,.7161,-.4173;4.6059,1.5388,.71;-.1483,1.6712,-1.0854;-4.0082,-.6298,1.4791;-.2865,-3.1704,.2342;-1.1815,-2.1194,1.3653;3.9517,-.8871,-1.5977;3.3509,2.023,2.3967;5.6506,.8401,-1.0444;5.3514,2.2898,.9423;.6766,2.1473,-.5609;-.6704,2.3954,-1.712;.2247,.8421,-1.6895;-4.8859,-.1275,1.0703;-4.0507,-.6395,2.5656;-3.941,-1.6509,1.0991; Gaussian 16 GINC-GUADARRAMA ALCAMI Optimization Azinphos-methyl CONF83 water EM64L-G16RevC.01 87 C1[X(C10H12N3O3PS2)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 305.22906099999983 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;7;8;9;4;5;6;3;1;2;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nS0S0P0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5962,-1.6226,-.9975;-3.5933,.9621,-1.6881;-2.3214,.2744,-.3809;-1.0368,1.1824,-.0441;-2.8051,.1167,1.1465;1.669,-2.1702,-1.1463;.6046,-1.3344,.6933;.5084,-.5126,1.7889;1.4246,.312,2.046;2.7047,-.3984,.0847;-.5753,-2.1467,.4645;1.6696,-1.3735,-.2104;2.5344,.4249,1.2121;3.8335,-.2493,-.7311;3.496,1.3975,1.5245;4.7759,.7161,-.4173;4.6059,1.5388,.71;-.1483,1.6712,-1.0854;-4.0082,-.6298,1.4791;-.2865,-3.1704,.2342;-1.1815,-2.1194,1.3653;3.9517,-.8871,-1.5977;3.3509,2.023,2.3967;5.6506,.8401,-1.0444;5.3514,2.2898,.9423;.6766,2.1473,-.5609;-.6704,2.3954,-1.712;.2247,.8421,-1.6895;-4.8859,-.1275,1.0703;-4.0507,-.6395,2.5656;-3.941,-1.6509,1.0991; Optimization Azinphos-methyl CONF83 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 32 31 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 3 3 4 5 6 7 7 7 8 9 10 10 10 11 11 13 14 14 15 15 16 16 17 18 18 18 19 19 19 3 11 3 4 5 18 19 12 8 11 12 9 13 12 13 14 20 21 15 16 22 17 23 17 24 25 26 27 28 29 30 31 2.1224 1.8585 1.9492 1.6087 1.6099 1.4535 1.4545 1.2291 1.373 1.4507 1.3973 1.2592 1.3927 1.4523 1.4064 1.4006 1.0883 1.0861 1.4029 1.3852 1.0825 1.384 1.083 1.4058 1.0833 1.0834 1.0873 1.0907 1.0916 1.0907 1.0874 1.0916 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 3 1 1 1 2 2 4 3 3 8 8 11 7 8 12 12 13 1 1 1 7 7 20 6 6 7 9 9 10 10 10 16 13 13 17 14 14 17 15 15 16 4 4 4 26 26 27 5 5 5 29 29 30 1 3 3 3 3 3 3 4 5 7 7 7 8 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 11 2 4 5 4 5 5 18 19 11 12 12 9 13 13 14 14 7 20 21 20 21 21 7 10 10 10 15 15 16 22 22 17 23 23 17 24 24 16 25 25 26 27 28 27 28 28 29 30 31 30 31 31 102.1971 110.088 107.0012 106.9002 117.5416 118.3446 95.5407 121.8657 121.0488 113.8322 125.8911 120.1498 120.2624 120.7022 118.0054 121.8378 120.1455 114.3883 104.1603 109.8042 110.1335 107.9981 110.3208 120.6805 126.1732 113.1447 121.9441 117.9676 120.0882 119.3792 119.4428 121.1774 119.2996 119.2004 121.4998 120.4744 119.8683 119.6574 120.6126 119.761 119.6264 105.394 110.0157 110.4823 110.4562 109.8959 110.485 110.0926 105.3878 110.4585 110.3133 110.4823 109.994 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 11 11 11 3 3 3 1 2 5 1 2 4 3 3 3 3 3 3 11 12 8 8 8 12 12 12 8 8 11 11 7 8 8 13 13 14 14 12 12 14 14 12 12 13 13 9 9 10 10 10 10 22 22 13 13 23 23 14 14 24 24 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 8 9 9 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 3 3 3 11 11 11 4 4 4 5 5 5 18 18 18 19 19 19 8 8 11 11 11 11 11 11 12 12 12 12 9 13 13 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 2 4 5 7 20 21 18 18 18 19 19 19 26 27 28 29 30 31 9 9 1 20 21 1 20 21 6 10 6 10 13 10 15 6 7 6 7 9 15 9 15 16 22 16 22 17 23 17 23 17 24 17 24 16 25 16 25 15 25 15 25 -173.9639 57.2319 -44.2126 -66.4559 173.2683 55.1347 70.5282 -53.84 -179.8946 -71.5369 53.3364 178.7995 -173.6554 67.2602 -54.9933 -65.3078 175.7406 56.978 -175.0295 0.8522 107.7172 -135.3916 -14.86 -68.4248 48.4664 168.998 178.4605 -1.9705 -5.8965 173.6725 1.3508 -2.2625 177.612 -179.4864 0.9729 1.7309 -177.8098 0.9761 -178.8959 179.7802 -0.0917 178.6616 -1.0575 -0.0956 -179.8146 -179.6254 0.1917 0.2516 -179.9313 0.1226 -179.831 179.8366 -0.1169 -0.2262 179.7859 179.961 -0.0269 0.0394 -179.9726 179.9931 -0.019 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00246 0.00312 0.00499 0.00704 0.00836 0.00999 0.01227 0.01310 0.01671 0.01778 0.01955 0.02119 0.02277 0.02537 0.02550 0.02738 0.02771 0.03210 0.04201 0.04726 0.05145 0.07050 0.08271 0.08282 0.08321 0.08345 0.08903 0.09969 0.10347 0.10685 0.10832 0.11242 0.12118 0.12255 0.12298 0.12476 0.13928 0.14143 0.14193 0.15251 0.15809 0.16604 0.17618 0.18629 0.18811 0.18831 0.19047 0.19206 0.19416 0.19508 0.20502 0.22189 0.23030 0.23277 0.24993 0.26213 0.27151 0.28052 0.28925 0.29895 0.31889 0.32047 0.33778 0.33802 0.34322 0.34416 0.34912 0.35133 0.35194 0.35492 0.35580 0.35950 0.36039 0.36207 0.36434 0.36647 0.37942 0.39038 0.39315 0.40550 0.42359 0.45011 0.46832 0.50363 0.60752 0.73864 0.88437 Angle between quadratic step and forces= 72.48 degrees. 1 2 0.00036286 0.00000026 0.00000010 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 4.01080 3.51212 3.68344 3.04002 3.04226 2.74674 2.74856 2.32266 2.59453 2.74146 2.64047 2.37948 2.63190 2.74454 2.65766 2.64677 2.05658 2.05245 2.65119 2.61764 2.04560 2.61530 2.04660 2.65666 2.04718 2.04732 2.05471 2.06110 2.06276 2.06120 2.05495 2.06291 1.78368 1.92140 1.86752 1.86576 2.05149 2.06550 1.66750 2.12696 2.11270 1.98675 2.19721 2.09701 2.09897 2.10665 2.05958 2.12647 2.09694 1.99645 1.81794 1.91645 1.92219 1.88492 1.92546 2.10627 2.20214 1.97475 2.12833 2.05892 2.09593 2.08356 2.08467 2.11494 2.08217 2.08044 2.12057 2.10267 2.09210 2.08841 2.10509 2.09022 2.08787 1.83947 1.92014 1.92828 1.92782 1.91805 1.92833 1.92148 1.83936 1.92786 1.92533 1.92828 1.91976 -3.03624 0.99889 -0.77165 -1.15987 3.02410 0.96228 1.23095 -0.93969 -3.13975 -1.24855 0.93090 3.12064 -3.03086 1.17391 -0.95981 -1.13984 3.06725 0.99445 -3.05484 0.01487 1.88002 -2.36303 -0.25936 -1.19424 0.84590 2.94957 3.11472 -0.03439 -0.10291 3.03116 0.02358 -0.03949 3.09991 -3.13263 0.01698 0.03021 -3.10337 0.01704 -3.12232 3.13776 -0.00160 3.11823 -0.01846 -0.00167 -3.13836 -3.13505 0.00335 0.00439 -3.14039 0.00214 -3.13864 3.13874 -0.00204 -0.00395 3.13786 3.14091 -0.00047 0.00069 -3.14112 3.14147 -0.00033 0.00002 0.00000 0.00000 0.00001 0.00002 -0.00002 -0.00002 0.00001 -0.00002 0.00002 0.00001 0.00003 -0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00010 -0.00005 0.00001 0.00001 0.00009 -0.00005 -0.00008 0.00001 -0.00012 0.00012 0.00007 0.00008 -0.00002 -0.00004 0.00002 0.00002 -0.00002 0.00001 0.00002 -0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00001 0.00000 -0.00000 0.00003 0.00019 -0.00008 -0.00008 -0.00003 -0.00001 0.00007 -0.00005 0.00002 0.00004 -0.00007 0.00001 -0.00004 -0.00000 -0.00001 0.00001 -0.00009 0.00007 0.00007 -0.00006 -0.00000 0.00002 -0.00002 0.00005 -0.00003 0.00003 -0.00000 -0.00003 0.00000 -0.00002 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00003 -0.00005 0.00007 -0.00001 -0.00003 -0.00000 0.00004 0.00002 0.00003 -0.00003 -0.00004 -0.00000 0.00038 0.00033 0.00030 -0.00031 -0.00023 -0.00032 -0.00103 -0.00116 -0.00108 -0.00000 -0.00006 -0.00018 0.00137 0.00139 0.00138 0.00007 0.00009 0.00006 -0.00001 -0.00010 -0.00012 -0.00013 -0.00015 -0.00003 -0.00004 -0.00006 0.00012 0.00004 0.00002 -0.00006 0.00007 0.00002 -0.00005 -0.00004 0.00005 0.00005 0.00014 -0.00008 -0.00001 -0.00016 -0.00010 -0.00006 -0.00005 0.00003 0.00004 0.00015 0.00015 0.00008 0.00008 0.00005 0.00006 0.00003 0.00004 -0.00001 -0.00003 -0.00001 -0.00003 -0.00006 -0.00004 -0.00007 -0.00005 0.00010 -0.00005 0.00001 0.00001 0.00009 -0.00005 -0.00008 0.00001 -0.00012 0.00012 0.00007 0.00008 -0.00002 -0.00004 0.00002 0.00002 -0.00002 0.00001 0.00002 -0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00001 0.00000 -0.00000 0.00003 0.00019 -0.00008 -0.00008 -0.00003 -0.00001 0.00007 -0.00005 0.00002 0.00004 -0.00007 0.00001 -0.00004 -0.00000 -0.00001 0.00001 -0.00009 0.00007 0.00007 -0.00006 -0.00000 0.00002 -0.00002 0.00005 -0.00003 0.00003 -0.00000 -0.00003 0.00000 -0.00002 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00003 -0.00005 0.00007 -0.00001 -0.00003 -0.00000 0.00004 0.00002 0.00003 -0.00003 -0.00004 -0.00000 0.00038 0.00033 0.00030 -0.00031 -0.00023 -0.00032 -0.00103 -0.00116 -0.00108 -0.00000 -0.00006 -0.00018 0.00137 0.00139 0.00138 0.00007 0.00009 0.00006 -0.00001 -0.00010 -0.00012 -0.00013 -0.00015 -0.00003 -0.00004 -0.00006 0.00012 0.00004 0.00002 -0.00006 0.00007 0.00002 -0.00005 -0.00004 0.00005 0.00005 0.00014 -0.00008 -0.00001 -0.00016 -0.00010 -0.00006 -0.00005 0.00003 0.00004 0.00015 0.00015 0.00008 0.00008 0.00005 0.00006 0.00003 0.00004 -0.00001 -0.00003 -0.00001 -0.00003 -0.00006 -0.00004 -0.00007 -0.00005 4.01089 3.51207 3.68345 3.04002 3.04235 2.74668 2.74849 2.32267 2.59440 2.74158 2.64054 2.37957 2.63187 2.74451 2.65768 2.64679 2.05656 2.05246 2.65121 2.61763 2.04560 2.61529 2.04659 2.65667 2.04718 2.04732 2.05471 2.06111 2.06276 2.06121 2.05496 2.06291 1.78368 1.92143 1.86771 1.86568 2.05141 2.06547 1.66749 2.12702 2.11265 1.98677 2.19725 2.09694 2.09898 2.10661 2.05958 2.12646 2.09695 1.99637 1.81801 1.91651 1.92213 1.88492 1.92548 2.10625 2.20219 1.97472 2.12836 2.05892 2.09591 2.08357 2.08465 2.11496 2.08218 2.08043 2.12057 2.10266 2.09211 2.08842 2.10510 2.09022 2.08787 1.83950 1.92008 1.92835 1.92782 1.91801 1.92833 1.92151 1.83939 1.92789 1.92530 1.92824 1.91975 -3.03586 0.99922 -0.77135 -1.16019 3.02387 0.96196 1.22992 -0.94085 -3.14083 -1.24855 0.93084 3.12046 -3.02949 1.17530 -0.95844 -1.13976 3.06734 0.99452 -3.05485 0.01477 1.87990 -2.36316 -0.25950 -1.19427 0.84585 2.94951 3.11484 -0.03435 -0.10290 3.03109 0.02365 -0.03947 3.09986 -3.13266 0.01703 0.03026 -3.10323 0.01696 -3.12233 3.13759 -0.00170 3.11817 -0.01850 -0.00164 -3.13831 -3.13491 0.00349 0.00447 -3.14031 0.00218 -3.13858 3.13877 -0.00200 -0.00395 3.13783 3.14091 -0.00050 0.00063 -3.14115 3.14140 -0.00038 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000006 0.001318 0.000363 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.425363e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 3 3 4 5 6 7 7 7 8 9 10 10 10 11 11 13 14 14 15 15 16 16 17 18 18 18 19 19 19 3 11 3 4 5 18 19 12 8 11 12 9 13 12 13 14 20 21 15 16 22 17 23 17 24 25 26 27 28 29 30 31 2.1224 1.8585 1.9492 1.6087 1.6099 1.4535 1.4545 1.2291 1.373 1.4507 1.3973 1.2592 1.3927 1.4523 1.4064 1.4006 1.0883 1.0861 1.4029 1.3852 1.0825 1.384 1.083 1.4058 1.0833 1.0834 1.0873 1.0907 1.0916 1.0907 1.0874 1.0916 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 3 1 1 1 2 2 4 3 3 8 8 11 7 8 12 12 13 1 1 1 7 7 20 6 6 7 9 9 10 10 10 16 13 13 17 14 14 17 15 15 16 4 4 4 26 26 27 5 5 5 29 29 30 1 3 3 3 3 3 3 4 5 7 7 7 8 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 11 2 4 5 4 5 5 18 19 11 12 12 9 13 13 14 14 7 20 21 20 21 21 7 10 10 10 15 15 16 22 22 17 23 23 17 24 24 16 25 25 26 27 28 27 28 28 29 30 31 30 31 31 102.1971 110.088 107.0012 106.9002 117.5416 118.3446 95.5407 121.8657 121.0488 113.8322 125.8911 120.1498 120.2624 120.7022 118.0054 121.8378 120.1455 114.3883 104.1603 109.8042 110.1335 107.9981 110.3208 120.6805 126.1732 113.1447 121.9441 117.9676 120.0882 119.3792 119.4428 121.1774 119.2996 119.2004 121.4998 120.4744 119.8683 119.6574 120.6126 119.761 119.6264 105.394 110.0157 110.4823 110.4562 109.8959 110.485 110.0926 105.3878 110.4585 110.3133 110.4823 109.994 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 11 11 11 3 3 3 1 2 5 1 2 4 3 3 3 3 3 3 11 12 8 8 8 12 12 12 8 8 11 11 7 8 8 13 13 14 14 12 12 14 14 12 12 13 13 9 9 10 10 10 10 22 22 13 13 23 23 14 14 24 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 8 9 9 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 3 3 3 11 11 11 4 4 4 5 5 5 18 18 18 19 19 19 8 8 11 11 11 11 11 11 12 12 12 12 9 13 13 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 2 4 5 7 20 21 18 18 18 19 19 19 26 27 28 29 30 31 9 9 1 20 21 1 20 21 6 10 6 10 13 10 15 6 7 6 7 9 15 9 15 16 22 16 22 17 23 17 23 17 24 17 24 16 25 16 25 15 25 15 -173.9639 57.2319 -44.2126 -66.4559 173.2683 55.1347 70.5282 -53.84 -179.8946 -71.5369 53.3364 178.7995 -173.6554 67.2602 -54.9933 -65.3078 175.7406 56.978 -175.0295 0.8522 107.7172 -135.3916 -14.86 -68.4248 48.4664 168.998 178.4605 -1.9705 -5.8965 173.6725 1.3508 -2.2625 177.612 -179.4864 0.9729 1.7309 -177.8098 0.9761 -178.8959 179.7802 -0.0917 178.6616 -1.0575 -0.0956 -179.8146 -179.6254 0.1917 0.2516 -179.9313 0.1226 -179.831 179.8366 -0.1169 -0.2262 179.7859 179.961 -0.0269 0.0394 -179.9726 179.9931 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 533 A 514 A 514 822 533 82 82 1967.0817722078 31 31 31 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 -0.0388400803 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 3.338538 0.000000 2.122422 1.949192 0.000000 3.014842 3.047478 1.608708 0.000000 3.013806 3.061172 1.609892 2.383235 0.000000 3.314134 6.147889 4.741879 4.446995 5.523086 0.000000 2.790226 5.344911 3.507743 3.093920 3.733300 2.283786 0.000000 3.664061 5.575732 3.651798 2.936067 3.433402 3.565147 1.372966 0.000000 4.704331 6.288589 4.463672 3.344368 4.328739 4.051197 2.283205 1.259168 0.000000 4.600803 6.682762 5.092315 4.063815 5.634807 2.393161 2.378441 2.782309 2.447509 0.000000 1.858533 4.838034 3.102517 3.399188 3.249653 2.762678 1.450720 2.366268 3.542143 3.736287 0.000000 3.368532 5.944521 4.321253 3.726245 4.907647 1.229100 1.397278 2.467134 2.827084 1.452349 2.468442 0.000000 5.112281 6.800600 5.112608 3.860690 5.348745 3.611824 2.662362 2.305649 1.392741 1.406375 4.103964 2.450589 0.000000 5.606937 7.585550 6.187034 5.122616 6.908665 2.923522 3.692114 4.180376 3.718856 1.400610 4.946432 2.493422 2.432703 0.000000 6.435141 7.795432 6.223654 4.801348 6.441023 4.816580 4.063758 3.555801 2.395973 2.434027 5.500997 3.744844 1.402949 2.813104 0.000000 6.812466 8.468751 7.111158 5.843336 7.763805 4.302919 4.778913 4.958711 4.178831 2.405008 6.132681 3.749475 2.786464 1.385193 2.423487 0.000000 7.167606 8.562138 7.125711 5.703991 7.558784 5.082038 4.925991 4.707569 3.662005 2.785309 6.363037 4.236729 2.404989 2.422887 1.383959 1.405844 0.000000 3.599009 3.568502 2.677596 1.453510 3.802108 4.250009 3.572766 3.669048 3.758640 3.713808 4.142610 3.652526 3.745449 4.434928 4.490812 5.060306 5.083620 0.000000 3.596782 3.568930 2.668830 3.799124 1.454478 6.441795 4.732086 4.528812 5.542986 6.860178 3.887847 5.970392 6.632451 8.156100 7.773374 9.086781 8.916126 5.173982 0.000000 2.372372 5.630971 4.048007 4.425734 4.240395 2.594320 2.091854 3.180140 4.282321 4.080935 1.088295 2.693150 4.673328 5.141881 6.069442 6.415468 6.807226 5.020152 4.675020 0.000000 2.449814 4.963475 3.174810 3.592912 2.772086 3.799492 2.063473 2.370040 3.628634 4.438963 1.086109 3.341833 4.506034 5.748182 5.854263 6.834370 6.877861 4.630568 3.197286 1.784653 0.000000 5.628465 7.768799 6.494693 5.619704 7.361510 2.657158 4.080618 4.844099 4.593532 2.150353 5.131574 2.714583 3.409527 1.082486 3.895539 2.154771 3.411456 4.859750 8.537727 5.150887 6.053675 0.000000 7.020191 8.126069 6.553405 5.090752 6.564496 5.741406 4.659950 3.857157 2.600107 3.409664 6.044404 4.599910 2.150283 3.896010 1.083012 3.414265 2.157437 4.949036 7.876272 6.699102 6.226137 4.978388 0.000000 7.653922 9.267094 8.019525 6.770441 8.764794 4.992519 5.762803 6.024878 5.261956 3.389217 7.068259 4.630748 3.869731 2.141724 3.398851 1.083323 2.158047 5.858296 10.090663 7.277952 7.825750 2.485123 4.304488 0.000000 8.205922 9.417498 8.042627 6.558055 8.443438 6.149233 5.977308 5.658972 4.533096 3.868651 7.418681 5.320096 3.389105 3.398687 2.139536 2.157775 1.083396 5.894118 9.819082 7.880411 7.892885 4.301528 2.487665 2.477453 0.000000 4.423568 4.572480 3.539494 2.033220 4.377272 4.468593 3.701469 3.553171 3.274754 3.318277 4.588871 3.674954 3.092167 3.967204 3.586105 4.344365 4.174297 1.087307 5.815628 5.462442 5.036635 4.583522 3.989318 5.165568 4.912578 0.000000 4.184692 3.255558 2.999337 2.094644 4.233193 5.161127 4.617661 4.701288 4.780379 4.735485 5.037569 4.683507 4.764785 5.314261 5.369267 5.844511 5.868421 1.090687 5.520492 5.908769 5.487664 5.670197 5.761088 6.543631 6.581605 1.789069 0.000000 3.141501 3.819892 2.918433 2.101088 4.212905 3.384514 3.249563 3.743696 3.959196 3.292015 3.770015 3.030635 3.732010 3.890133 4.619503 4.727383 5.043574 1.091566 5.488550 4.479123 4.481061 4.109607 5.278686 5.464116 5.941797 1.783694 1.792879 0.000000 4.163315 3.235232 2.973929 4.215815 2.096482 7.214776 5.634270 5.455609 6.400644 7.659165 4.798482 6.794689 7.442156 8.904342 8.531583 9.812025 9.643663 5.506996 1.090740 5.577908 4.216375 9.262710 8.615582 10.790079 10.519569 6.227110 5.645932 5.888536 0.000000 4.436974 4.568204 3.536647 4.383289 2.034059 6.988331 5.065639 4.626561 5.581634 7.200638 4.331836 6.400558 6.806472 8.554563 7.885778 9.415152 9.117267 5.822176 1.087432 5.100039 3.444347 9.023988 7.867671 10.456400 9.980710 6.315748 6.239771 6.211304 1.787664 0.000000 3.145502 3.836269 2.918974 4.215264 2.101699 6.064910 4.574639 4.644237 5.791346 6.838358 3.460621 5.768040 6.800865 8.108987 8.048733 9.158967 9.130942 5.494780 1.091645 4.051148 2.811626 8.375523 8.267536 10.138912 10.094613 6.205162 5.913665 5.598577 1.792957 1.784932 0.000000 C10H12N3O3PS2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 305.22906099999983 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;7;8;9;4;5;6;3;1;2;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nS0S0P0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7852,-1.3946,-.881;-3.6869,1.3202,-1.2798;-2.3252,.519,-.1384;-.9598,1.3412,.0801;-2.6503,.3385,1.428;1.4064,-2.1207,-1.4005;.598,-1.2873,.5662;.6696,-.498,1.6873;1.6558,.2645,1.8646;2.6726,-.4519,-.2432;-.6461,-2.0237,.4461;1.5554,-1.3567,-.4493;2.6741,.342,.9176;3.7139,-.34,-1.1732;3.7201,1.2478,1.1489;4.7407,.5597,-.9387;4.7424,1.353,.222;-.1609,1.8132,-1.0386;-3.8531,-.3495,1.8701;-.4455,-3.0539,.1583;-1.1491,-1.9919,1.4082;3.6999,-.9544,-2.0643;3.7073,1.8513,2.0481;5.5487,.6548,-1.6541;5.5521,2.0526,.3914;.7426,2.2243,-.595;-.7031,2.586,-1.5848;.0947,.9847,-1.7019;-4.7381,.2149,1.5733;-3.7789,-.3926,2.9541;-3.8883,-1.3597,1.4578; 0.6044451 0.1876485 0.1825229 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= 514 RedAO= T EigKep= 1.25D-06 NBF= 514 NBsUse= 513 1.00D-06 EigRej= 8.14D-07 NBFU= 513 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= 530 530 530 530 530 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1916.31740239480 -1916.31740239475 0.000000000051 -1916.31740239 2 1.911575131965e+03 -8.457620813931e+03 2.662676245446e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7549169023 LenY= 7548884401 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= 31. Will process 32 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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. 9561 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 7549747200 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= 820000000 NMat= 93 IRICut= 232 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 3.68D-14 1.04D-09 XBig12= 3.13D+02 7.85D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 3.68D-14 1.04D-09 XBig12= 5.53D+01 1.34D+00. 93 vectors produced by pass 2 Test12= 3.68D-14 1.04D-09 XBig12= 5.42D-01 6.87D-02. 93 vectors produced by pass 3 Test12= 3.68D-14 1.04D-09 XBig12= 3.10D-03 6.44D-03. 93 vectors produced by pass 4 Test12= 3.68D-14 1.04D-09 XBig12= 1.87D-05 4.28D-04. 90 vectors produced by pass 5 Test12= 3.68D-14 1.04D-09 XBig12= 4.54D-08 1.81D-05. 44 vectors produced by pass 6 Test12= 3.68D-14 1.04D-09 XBig12= 7.11D-11 8.45D-07. 4 vectors produced by pass 7 Test12= 3.68D-14 1.04D-09 XBig12= 1.03D-13 4.02D-08. 2 vectors produced by pass 8 Test12= 3.68D-14 1.04D-09 XBig12= 1.51D-16 1.76D-09. InvSVY: IOpt=1 It= 1 EMax= 1.34D-14 Solved reduced A of dimension 605 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 317.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 371.295 38.113 291.194 -9.334 23.883 290.960 386.005 39.684 323.780 -5.136 33.580 334.166 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT18416.400S 2024-09-20T06:09:13.000 -88.87334 -88.82185 -77.20176 -19.17238 -19.17076 -19.12431 -14.42242 -14.41952 -14.37779 -10.31022 -10.25798 -10.23722 -10.22780 -10.22700 -10.21346 -10.19835 -10.19699 -10.19623 -10.19580 -7.95993 -7.90972 -6.68410 -5.92366 -5.91988 -5.91390 -5.87407 -5.86647 -5.86624 -4.84610 -4.84600 -4.84414 -1.11517 -1.09364 -1.06401 -1.05020 -0.96198 -0.89072 -0.81536 -0.80815 -0.78711 -0.76392 -0.72169 -0.71328 -0.70346 -0.69764 -0.65948 -0.63007 -0.59255 -0.57805 -0.55249 -0.52804 -0.52473 -0.51395 -0.49867 -0.49221 -0.48040 -0.47128 -0.46584 -0.46210 -0.45258 -0.45048 -0.44647 -0.44265 -0.41991 -0.41125 -0.40229 -0.39284 -0.38443 -0.38164 -0.37023 -0.36820 -0.35172 -0.32843 -0.31463 -0.31268 -0.31105 -0.28691 -0.28219 -0.27709 -0.26703 -0.25949 -0.25514 -0.08617 -0.07093 -0.02235 -0.00897 -0.00793 0.00334 0.00728 0.01213 0.01778 0.02214 0.02571 0.02978 0.03523 0.03796 0.04368 0.04968 0.05278 0.05536 0.05868 0.06228 0.06460 0.06783 0.07402 0.08028 0.08239 0.08498 0.08543 0.09064 0.09394 0.09749 0.10038 0.10419 0.10825 0.11352 0.11705 0.12296 0.12680 0.13186 0.13547 0.13856 0.14016 0.14515 0.14851 0.14983 0.15255 0.15707 0.16094 0.16175 0.16550 0.17154 0.17287 0.17786 0.18332 0.18549 0.18865 0.19112 0.19430 0.19743 0.19982 0.20460 0.20920 0.21190 0.21629 0.21937 0.22033 0.22307 0.22765 0.23306 0.23577 0.23859 0.24103 0.24330 0.24704 0.25174 0.25603 0.26169 0.26316 0.26555 0.27086 0.27480 0.27753 0.28136 0.28521 0.28824 0.29514 0.29771 0.29985 0.30504 0.30673 0.31121 0.31319 0.31893 0.32524 0.32627 0.32869 0.33513 0.34221 0.34570 0.34942 0.35326 0.35721 0.36114 0.36673 0.37174 0.37869 0.38387 0.38447 0.38972 0.40038 0.40281 0.40857 0.41558 0.42937 0.43985 0.46301 0.46437 0.47537 0.48286 0.48912 0.49403 0.49629 0.50747 0.52161 0.52919 0.53439 0.54643 0.55126 0.56258 0.56827 0.57131 0.58486 0.58814 0.59729 0.60449 0.60707 0.61674 0.62529 0.62943 0.63664 0.64180 0.64791 0.65917 0.66929 0.68002 0.68747 0.69012 0.69391 0.69886 0.70698 0.71105 0.71765 0.72127 0.72934 0.73501 0.74351 0.74709 0.76475 0.76627 0.77058 0.78943 0.80586 0.80986 0.81663 0.82067 0.82461 0.83358 0.84386 0.85150 0.85705 0.85980 0.86713 0.87423 0.88849 0.89000 0.89774 0.90796 0.91130 0.92353 0.92588 0.93067 0.94092 0.94346 0.95507 0.96260 0.96996 0.98117 0.99027 0.99933 1.00470 1.01324 1.03807 1.04279 1.05320 1.05747 1.06739 1.07689 1.07791 1.08224 1.09267 1.09564 1.11085 1.12396 1.13792 1.14332 1.16038 1.17408 1.19318 1.20962 1.21665 1.22996 1.23473 1.24091 1.25225 1.26486 1.28711 1.30706 1.32391 1.32615 1.34684 1.39989 1.40055 1.41848 1.43064 1.43486 1.44518 1.47004 1.48526 1.49909 1.51081 1.52104 1.53787 1.54206 1.54960 1.55348 1.55969 1.56063 1.57515 1.58674 1.59728 1.60018 1.61513 1.63420 1.63964 1.64866 1.65437 1.65994 1.66853 1.67561 1.68804 1.69635 1.70684 1.71143 1.71691 1.72965 1.74000 1.74285 1.74762 1.75422 1.76796 1.77887 1.78574 1.81264 1.81870 1.83311 1.84758 1.86299 1.87590 1.88691 1.89798 1.90393 1.91340 1.91931 1.92133 1.94882 1.95377 1.95704 1.96556 1.98404 1.98702 2.00382 2.02019 2.02393 2.04047 2.05928 2.06985 2.09019 2.10825 2.14671 2.16359 2.17742 2.19600 2.19958 2.22046 2.25539 2.27869 2.29866 2.31073 2.32510 2.36017 2.39140 2.41010 2.42758 2.45020 2.46377 2.47480 2.49172 2.50082 2.52060 2.52950 2.54266 2.54981 2.55472 2.57272 2.58330 2.59803 2.61491 2.64107 2.65477 2.67181 2.68252 2.71380 2.71707 2.73758 2.74103 2.75928 2.76206 2.76956 2.77778 2.78435 2.79641 2.80161 2.81315 2.82498 2.84338 2.85654 2.86705 2.87762 2.90513 2.91899 2.92824 2.93327 2.94541 2.96881 2.97355 2.98175 2.99169 3.02498 3.04597 3.07446 3.07716 3.12044 3.17577 3.18361 3.20272 3.22244 3.27904 3.31733 3.33713 3.36550 3.38658 3.40325 3.42091 3.45797 3.53145 3.54171 3.62249 3.64169 3.67450 3.77884 3.79509 3.80211 3.81140 3.82042 3.82772 3.85409 3.93140 3.93353 3.99666 4.01773 4.02325 4.03177 4.04645 4.07389 4.16286 4.20027 4.31972 4.58689 4.82711 4.86835 4.91997 5.04490 5.07659 5.08626 5.10872 5.13552 5.23605 5.42847 5.49066 5.65924 5.81702 7.14726 7.93768 7.97082 13.90695 13.96207 14.01842 17.34148 17.35650 17.35965 17.44141 17.47345 17.51056 23.60136 23.83685 23.89564 23.91264 23.92407 23.93377 23.94681 24.02857 24.08807 24.17288 35.43486 35.48718 35.68504 49.87788 49.90599 50.04804 163.27219 189.13201 189.16599 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 S S P O O O N N N C C C C C C C C C C H H H H H H H H H H H H 0.285386 -0.188636 -0.321180 -0.118733 -0.111877 -0.388850 0.201662 0.117907 -0.129574 1.707266 -0.530855 -0.251839 -0.959231 -0.450816 -0.210899 -0.166160 -0.187678 -0.420862 -0.368679 0.261698 0.273520 0.178787 0.179933 0.182201 0.182859 0.211361 0.209467 0.208705 0.203159 0.199456 0.202501 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 S S P O O O N N N C C C C C C C C C C 0.285386 -0.188636 -0.321180 -0.118733 -0.111877 -0.388850 0.201662 0.117907 -0.129574 1.707266 0.004363 -0.251839 -0.959231 -0.272029 -0.030966 0.016041 -0.004819 0.208672 0.236437 0.00000 2.41331308e+00 -8.90549473e-02 8.25244774e-01 3.71294507e+02 3.81125984e+01 2.91193680e+02 -9.33444565e+00 2.38827607e+01 2.90960078e+02 -4.0213 0.0005 0.0016 0.0018 11.4089 19.6130 24.2841 35.6666 57.9802 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.0341 35.5282 57.7589 79.8321 90.3524 114.2001 119.0438 137.4131 139.1248 152.6405 172.6922 185.3497 187.4479 223.2083 238.6142 255.8800 286.4141 327.3246 354.7628 371.9546 383.0264 407.8094 432.1358 454.4880 465.5269 499.0095 501.7660 551.7378 591.1850 614.5233 627.1850 666.9711 706.6463 713.5115 765.7727 781.3825 784.4585 788.4450 801.6161 875.8086 899.6649 905.2328 988.0082 995.3730 996.6308 1024.1764 1050.7639 1053.5533 1061.1774 1133.7166 1168.4542 1172.4904 1180.4106 1188.6153 1193.7044 1211.9833 1242.6154 1293.5064 1313.4664 1319.7203 1338.9956 1372.5083 1444.0385 1468.9140 1472.2016 1475.6337 1476.9618 1481.4403 1487.9521 1488.3101 1492.5229 1546.2692 1609.5608 1642.6398 1663.3235 3047.5739 3048.4747 3113.0733 3129.6989 3130.4354 3163.8773 3164.6093 3183.8943 3187.0534 3197.2677 3206.7430 3211.8141 6.3234 5.8810 6.8544 3.7175 6.4614 3.4726 3.4426 1.7076 3.0462 1.6348 4.1995 1.8735 4.5915 8.0827 7.9021 8.4109 4.1895 9.4394 3.5847 6.1301 6.5169 6.4992 3.4519 10.8111 5.6489 7.2279 8.3010 6.4468 9.0267 17.4807 5.0557 5.3667 3.9640 5.8198 8.8682 8.2987 2.7460 5.0396 2.4299 2.1761 1.4664 5.8864 11.1947 7.0335 1.3774 1.3319 2.2125 6.4547 3.2417 1.9054 1.2515 1.2515 1.1697 1.3092 1.3163 2.2955 3.3851 2.7223 1.5993 1.5005 1.6715 7.2226 1.1095 1.1037 1.0775 1.0707 1.0582 1.0537 2.4923 1.0736 2.7677 6.8682 7.2048 6.0696 12.0050 1.0300 1.0301 1.0585 1.1089 1.1090 1.1064 1.1063 1.1108 1.0884 1.0907 1.0951 1.0971 0.0022 0.0044 0.0135 0.0140 0.0311 0.0267 0.0287 0.0190 0.0347 0.0224 0.0738 0.0379 0.0951 0.2373 0.2651 0.3245 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1916.3174024 1.227E-9 1.197E-5 0.2246402 0.2436749 -1916.0737274 -1916.0727833 -1916.1412745 13.0183535,-1.2278482,-11.7905053,18.2063332,-10.3875488,-7.1891899 C01 [X(C10H12N3O3P1S2)] 2.3097705 0.0774475 1.0825903 -0.7070826 0.1334267 -0.0384265 0.3093668 -0.6693869 0.1205046 -0.2333973 0.1396691 -0.2734361 -1.1435266 0.3232535 -0.4396325 0.4670357 -0.8171583 0.3375565 -0.44489 0.2733579 -0.9345614 3.1920922 -0.2565188 0.4081483 -0.7129051 2.7919485 -0.4853125 0.2257738 -0.2491138 2.7977068 -1.8633375 -0.7198755 0.1746018 -0.4710908 -1.3689434 0.1794632 0.0183598 0.0363162 -1.0017453 -1.5030735 -0.212699 0.4589145 -0.1640311 -0.9918671 0.3143688 0.7579934 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-0.1350569 -0.0852665 -0.0079685 0.0160614 -0.0676627 0.1082209 0.1473356 -0.0170058 0.1193815 0.0374662 0.0904619 -0.0862344 0.0875722 -0.0240737 0.69261 0.2517835 -0.2763612 0.2005731 0.4516745 -0.1722047 -0.4980295 -0.3623631 0.5712067 0.9479731 0.3090667 -0.4299278 0.3722778 0.499431 -0.2639165 -0.1807386 -0.1079172 0.3644367 -0.0732898 0.0734348 -0.0744664 -0.0254293 0.0548822 -0.0049136 -0.1921666 0.0508824 0.0713034 0.0024986 0.0074237 -0.0770787 0.0128081 0.1530068 -0.0089239 -0.0416948 0.0418427 0.0054333 0.1373948 -0.0146089 0.0249206 0.0029377 0.1146376 -0.0870278 0.0522376 -0.0732833 0.0579458 0.1409528 0.0004872 0.0504671 -0.0232442 0.1083942 -0.0879792 0.0281941 -0.1031764 0.044279 0.0108142 -0.0413133 0.1021276 -0.0383197 0.150901 -0.0144136 0.1136225 -0.0095876 0.0799524 0.043805 -0.1141218 -0.0170569 -0.1203509 0.0540543 -0.0523749 -0.0186929 -0.0520845 0.1382111 -0.0224818 -0.095158 -0.0187364 -0.0941073 0.0786868 -0.0112082 -0.047232 -0.0179582 0.0326791 -0.0048979 0.0854209 -0.0593315 0.0286045 0.0054872 0.0987245 0.0417252 0.1205468 0.0208201 0.053787 -0.0033645 0.0484769 0.0599184 -0.0533412 -0.0977794 0.1138738 0.0028935 0.0330103 -0.0847897 0.0063741 0.0259422 0.0627628 0.0223563 0.0836785 -0.0786859 0.0578013 0.0819522 0.0536044 -0.0396133 0.0176825 -0.0460104 0.1129581 0.0074798 0.0457343 0.0221701 -0.0902752 0.0291567 0.0326731 0.082789 -0.0442055 -0.0878478 -0.0194162 0.0040665 -0.0984565 0.0868818 368.1233212|39.5372765|297.2701697|-3.2538726|27.6030763|288.0547742 0.000007060 -0.000015898 -0.000001054 -0.000002041 -0.000002923 -0.000006917 0.000013479 -0.000006732 -0.000023139 -0.000001917 0.000032385 -0.000022908 -0.000021456 -0.000008417 0.000021968 -0.000002197 -0.000009557 0.000000090 0.000014107 0.000029366 0.000031118 -0.000027168 -0.000022797 -0.000022052 0.000023247 0.000030888 0.000009036 -0.000005712 -0.000004991 0.000007404 -0.000025327 -0.000023447 -0.000002196 0.000018642 -0.000002270 0.000005689 -0.000010771 0.000001842 0.000004891 0.000005099 -0.000000702 0.000001412 0.000000995 0.000009184 -0.000002392 0.000002497 -0.000002205 0.000000404 -0.000002983 0.000002902 0.000001402 0.000002865 -0.000022518 0.000009085 0.000020238 0.000008741 -0.000008934 0.000004151 0.000005831 0.000014099 -0.000000981 0.000002465 0.000009754 0.000001167 -0.000006879 0.000008219 -0.000002496 0.000006521 -0.000003079 0.000000649 -0.000002100 0.000002527 -0.000001647 0.000004021 -0.000001941 0.000000189 -0.000005085 -0.000009572 -0.000000044 -0.000003310 -0.000009515 0.000001709 -0.000005943 -0.000003536 -0.000004502 0.000001041 -0.000007071 -0.000004373 0.000008276 -0.000002293 -0.000002480 0.000002309 -0.000000500 305.22906099999983 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;7;8;9;4;5;6;3;1;2;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nS0S0P0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5962,-1.6226,-.9975;-3.5933,.9621,-1.6881;-2.3214,.2744,-.3809;-1.0368,1.1824,-.0441;-2.8051,.1167,1.1465;1.669,-2.1702,-1.1463;.6046,-1.3344,.6933;.5084,-.5126,1.7889;1.4246,.312,2.046;2.7047,-.3984,.0847;-.5753,-2.1467,.4645;1.6696,-1.3735,-.2104;2.5344,.4249,1.2121;3.8335,-.2493,-.7311;3.496,1.3975,1.5245;4.7759,.7161,-.4173;4.6059,1.5388,.71;-.1483,1.6712,-1.0854;-4.0082,-.6298,1.4791;-.2865,-3.1704,.2342;-1.1815,-2.1194,1.3653;3.9517,-.8871,-1.5977;3.3509,2.023,2.3967;5.6506,.8401,-1.0444;5.3514,2.2898,.9423;.6766,2.1473,-.5609;-.6704,2.3954,-1.712;.2247,.8421,-1.6895;-4.8859,-.1275,1.0703;-4.0507,-.6395,2.5656;-3.941,-1.6509,1.0991; Gaussian 16 20-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(C10H12N3O3PS2)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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 0 0 0 0 305.22906099999983 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;7;8;9;4;5;6;3;1;2;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nS0S0P0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5962,-1.6226,-.9975;-3.5933,.9621,-1.6881;-2.3214,.2744,-.3809;-1.0368,1.1824,-.0441;-2.8051,.1167,1.1465;1.669,-2.1702,-1.1463;.6046,-1.3344,.6933;.5084,-.5126,1.7889;1.4246,.312,2.046;2.7047,-.3984,.0847;-.5753,-2.1467,.4645;1.6696,-1.3735,-.2104;2.5344,.4249,1.2121;3.8335,-.2493,-.7311;3.496,1.3975,1.5245;4.7759,.7161,-.4173;4.6059,1.5388,.71;-.1483,1.6712,-1.0854;-4.0082,-.6298,1.4791;-.2865,-3.1704,.2342;-1.1815,-2.1194,1.3653;3.9517,-.8871,-1.5977;3.3509,2.023,2.3967;5.6506,.8401,-1.0444;5.3514,2.2898,.9423;.6766,2.1473,-.5609;-.6704,2.3954,-1.712;.2247,.8421,-1.6895;-4.8859,-.1275,1.0703;-4.0507,-.6395,2.5656;-3.941,-1.6509,1.0991; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Azinphos-methyl CONF83 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 32 31 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 533 A 514 A 514 822 533 82 82 1967.0817722078 31 31 31 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 -0.0388400803 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.338538 0.000000 2.122422 1.949192 0.000000 3.014842 3.047478 1.608708 0.000000 3.013806 3.061172 1.609892 2.383235 0.000000 3.314134 6.147889 4.741879 4.446995 5.523086 0.000000 2.790226 5.344911 3.507743 3.093920 3.733300 2.283786 0.000000 3.664061 5.575732 3.651798 2.936067 3.433402 3.565147 1.372966 0.000000 4.704331 6.288589 4.463672 3.344368 4.328739 4.051197 2.283205 1.259168 0.000000 4.600803 6.682762 5.092315 4.063815 5.634807 2.393161 2.378441 2.782309 2.447509 0.000000 1.858533 4.838034 3.102517 3.399188 3.249653 2.762678 1.450720 2.366268 3.542143 3.736287 0.000000 3.368532 5.944521 4.321253 3.726245 4.907647 1.229100 1.397278 2.467134 2.827084 1.452349 2.468442 0.000000 5.112281 6.800600 5.112608 3.860690 5.348745 3.611824 2.662362 2.305649 1.392741 1.406375 4.103964 2.450589 0.000000 5.606937 7.585550 6.187034 5.122616 6.908665 2.923522 3.692114 4.180376 3.718856 1.400610 4.946432 2.493422 2.432703 0.000000 6.435141 7.795432 6.223654 4.801348 6.441023 4.816580 4.063758 3.555801 2.395973 2.434027 5.500997 3.744844 1.402949 2.813104 0.000000 6.812466 8.468751 7.111158 5.843336 7.763805 4.302919 4.778913 4.958711 4.178831 2.405008 6.132681 3.749475 2.786464 1.385193 2.423487 0.000000 7.167606 8.562138 7.125711 5.703991 7.558784 5.082038 4.925991 4.707569 3.662005 2.785309 6.363037 4.236729 2.404989 2.422887 1.383959 1.405844 0.000000 3.599009 3.568502 2.677596 1.453510 3.802108 4.250009 3.572766 3.669048 3.758640 3.713808 4.142610 3.652526 3.745449 4.434928 4.490812 5.060306 5.083620 0.000000 3.596782 3.568930 2.668830 3.799124 1.454478 6.441795 4.732086 4.528812 5.542986 6.860178 3.887847 5.970392 6.632451 8.156100 7.773374 9.086781 8.916126 5.173982 0.000000 2.372372 5.630971 4.048007 4.425734 4.240395 2.594320 2.091854 3.180140 4.282321 4.080935 1.088295 2.693150 4.673328 5.141881 6.069442 6.415468 6.807226 5.020152 4.675020 0.000000 2.449814 4.963475 3.174810 3.592912 2.772086 3.799492 2.063473 2.370040 3.628634 4.438963 1.086109 3.341833 4.506034 5.748182 5.854263 6.834370 6.877861 4.630568 3.197286 1.784653 0.000000 5.628465 7.768799 6.494693 5.619704 7.361510 2.657158 4.080618 4.844099 4.593532 2.150353 5.131574 2.714583 3.409527 1.082486 3.895539 2.154771 3.411456 4.859750 8.537727 5.150887 6.053675 0.000000 7.020191 8.126069 6.553405 5.090752 6.564496 5.741406 4.659950 3.857157 2.600107 3.409664 6.044404 4.599910 2.150283 3.896010 1.083012 3.414265 2.157437 4.949036 7.876272 6.699102 6.226137 4.978388 0.000000 7.653922 9.267094 8.019525 6.770441 8.764794 4.992519 5.762803 6.024878 5.261956 3.389217 7.068259 4.630748 3.869731 2.141724 3.398851 1.083323 2.158047 5.858296 10.090663 7.277952 7.825750 2.485123 4.304488 0.000000 8.205922 9.417498 8.042627 6.558055 8.443438 6.149233 5.977308 5.658972 4.533096 3.868651 7.418681 5.320096 3.389105 3.398687 2.139536 2.157775 1.083396 5.894118 9.819082 7.880411 7.892885 4.301528 2.487665 2.477453 0.000000 4.423568 4.572480 3.539494 2.033220 4.377272 4.468593 3.701469 3.553171 3.274754 3.318277 4.588871 3.674954 3.092167 3.967204 3.586105 4.344365 4.174297 1.087307 5.815628 5.462442 5.036635 4.583522 3.989318 5.165568 4.912578 0.000000 4.184692 3.255558 2.999337 2.094644 4.233193 5.161127 4.617661 4.701288 4.780379 4.735485 5.037569 4.683507 4.764785 5.314261 5.369267 5.844511 5.868421 1.090687 5.520492 5.908769 5.487664 5.670197 5.761088 6.543631 6.581605 1.789069 0.000000 3.141501 3.819892 2.918433 2.101088 4.212905 3.384514 3.249563 3.743696 3.959196 3.292015 3.770015 3.030635 3.732010 3.890133 4.619503 4.727383 5.043574 1.091566 5.488550 4.479123 4.481061 4.109607 5.278686 5.464116 5.941797 1.783694 1.792879 0.000000 4.163315 3.235232 2.973929 4.215815 2.096482 7.214776 5.634270 5.455609 6.400644 7.659165 4.798482 6.794689 7.442156 8.904342 8.531583 9.812025 9.643663 5.506996 1.090740 5.577908 4.216375 9.262710 8.615582 10.790079 10.519569 6.227110 5.645932 5.888536 0.000000 4.436974 4.568204 3.536647 4.383289 2.034059 6.988331 5.065639 4.626561 5.581634 7.200638 4.331836 6.400558 6.806472 8.554563 7.885778 9.415152 9.117267 5.822176 1.087432 5.100039 3.444347 9.023988 7.867671 10.456400 9.980710 6.315748 6.239771 6.211304 1.787664 0.000000 3.145502 3.836269 2.918974 4.215264 2.101699 6.064910 4.574639 4.644237 5.791346 6.838358 3.460621 5.768040 6.800865 8.108987 8.048733 9.158967 9.130942 5.494780 1.091645 4.051148 2.811626 8.375523 8.267536 10.138912 10.094613 6.205162 5.913665 5.598577 1.792957 1.784932 0.000000 C10H12N3O3PS2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 305.22906099999983 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;7;8;9;4;5;6;3;1;2;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nS0S0P0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7852,-1.3946,-.881;-3.6869,1.3202,-1.2798;-2.3252,.519,-.1384;-.9598,1.3412,.0801;-2.6503,.3385,1.428;1.4064,-2.1207,-1.4005;.598,-1.2873,.5662;.6696,-.498,1.6873;1.6558,.2645,1.8646;2.6726,-.4519,-.2432;-.6461,-2.0237,.4461;1.5554,-1.3567,-.4493;2.6741,.342,.9176;3.7139,-.34,-1.1732;3.7201,1.2478,1.1489;4.7407,.5597,-.9387;4.7424,1.353,.222;-.1609,1.8132,-1.0386;-3.8531,-.3495,1.8701;-.4455,-3.0539,.1583;-1.1491,-1.9919,1.4082;3.6999,-.9544,-2.0643;3.7073,1.8513,2.0481;5.5487,.6548,-1.6541;5.5521,2.0526,.3914;.7426,2.2243,-.595;-.7031,2.586,-1.5848;.0947,.9847,-1.7019;-4.7381,.2149,1.5733;-3.7789,-.3926,2.9541;-3.8883,-1.3597,1.4578; 0.6044451 0.1876485 0.1825229 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= 514 RedAO= T EigKep= 1.25D-06 NBF= 514 NBsUse= 513 1.00D-06 EigRej= 8.14D-07 NBFU= 513 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= 531 531 531 531 531 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1916.31740239472 -1916.31740239 1 1.911575132139e+03 -8.457620814992e+03 2.662676246334e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7549169023 LenY= 7548884401 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. PT193S 2024-09-20T06:09:38.000 -88.87334 -88.82185 -77.20176 -19.17238 -19.17076 -19.12431 -14.42242 -14.41952 -14.37779 -10.31022 -10.25798 -10.23722 -10.22780 -10.22700 -10.21346 -10.19835 -10.19699 -10.19623 -10.19580 -7.95993 -7.90972 -6.68410 -5.92366 -5.91988 -5.91390 -5.87407 -5.86647 -5.86624 -4.84610 -4.84600 -4.84414 -1.11517 -1.09364 -1.06401 -1.05020 -0.96198 -0.89072 -0.81536 -0.80815 -0.78711 -0.76392 -0.72169 -0.71328 -0.70346 -0.69764 -0.65948 -0.63007 -0.59255 -0.57805 -0.55249 -0.52804 -0.52473 -0.51395 -0.49867 -0.49221 -0.48040 -0.47128 -0.46584 -0.46210 -0.45258 -0.45048 -0.44647 -0.44265 -0.41991 -0.41125 -0.40229 -0.39284 -0.38443 -0.38164 -0.37023 -0.36820 -0.35172 -0.32843 -0.31463 -0.31268 -0.31105 -0.28691 -0.28219 -0.27709 -0.26703 -0.25949 -0.25514 -0.08617 -0.07093 -0.02235 -0.00897 -0.00793 0.00334 0.00728 0.01213 0.01778 0.02214 0.02571 0.02978 0.03523 0.03796 0.04368 0.04968 0.05278 0.05536 0.05868 0.06228 0.06460 0.06783 0.07402 0.08028 0.08239 0.08498 0.08543 0.09064 0.09394 0.09749 0.10038 0.10419 0.10825 0.11352 0.11705 0.12296 0.12680 0.13186 0.13547 0.13856 0.14016 0.14515 0.14851 0.14983 0.15255 0.15707 0.16094 0.16175 0.16550 0.17154 0.17287 0.17786 0.18332 0.18549 0.18865 0.19112 0.19430 0.19743 0.19982 0.20460 0.20920 0.21190 0.21629 0.21937 0.22033 0.22307 0.22765 0.23306 0.23577 0.23859 0.24103 0.24330 0.24704 0.25174 0.25603 0.26169 0.26316 0.26555 0.27086 0.27480 0.27753 0.28136 0.28521 0.28824 0.29514 0.29771 0.29985 0.30504 0.30673 0.31121 0.31319 0.31893 0.32524 0.32627 0.32869 0.33513 0.34221 0.34570 0.34942 0.35326 0.35721 0.36114 0.36673 0.37174 0.37869 0.38387 0.38447 0.38972 0.40038 0.40281 0.40857 0.41558 0.42937 0.43985 0.46301 0.46437 0.47537 0.48286 0.48912 0.49403 0.49629 0.50747 0.52161 0.52919 0.53439 0.54643 0.55126 0.56258 0.56827 0.57131 0.58486 0.58814 0.59729 0.60449 0.60707 0.61674 0.62529 0.62943 0.63664 0.64180 0.64791 0.65917 0.66929 0.68002 0.68747 0.69012 0.69391 0.69886 0.70698 0.71105 0.71765 0.72127 0.72934 0.73501 0.74351 0.74709 0.76475 0.76627 0.77058 0.78943 0.80586 0.80986 0.81663 0.82067 0.82461 0.83358 0.84386 0.85150 0.85705 0.85980 0.86713 0.87423 0.88849 0.89000 0.89774 0.90796 0.91130 0.92353 0.92588 0.93067 0.94092 0.94346 0.95507 0.96260 0.96996 0.98117 0.99027 0.99933 1.00470 1.01324 1.03807 1.04279 1.05320 1.05747 1.06739 1.07689 1.07791 1.08224 1.09267 1.09564 1.11085 1.12396 1.13792 1.14332 1.16038 1.17408 1.19318 1.20962 1.21665 1.22996 1.23473 1.24091 1.25225 1.26486 1.28711 1.30706 1.32391 1.32615 1.34684 1.39989 1.40055 1.41848 1.43064 1.43486 1.44518 1.47004 1.48526 1.49909 1.51081 1.52104 1.53787 1.54206 1.54960 1.55348 1.55969 1.56063 1.57515 1.58674 1.59728 1.60018 1.61513 1.63420 1.63964 1.64866 1.65437 1.65994 1.66853 1.67561 1.68804 1.69635 1.70684 1.71143 1.71691 1.72965 1.74000 1.74285 1.74762 1.75422 1.76796 1.77887 1.78574 1.81264 1.81870 1.83311 1.84758 1.86299 1.87590 1.88691 1.89798 1.90393 1.91340 1.91931 1.92133 1.94882 1.95377 1.95704 1.96556 1.98404 1.98702 2.00382 2.02019 2.02393 2.04047 2.05928 2.06985 2.09019 2.10825 2.14671 2.16359 2.17742 2.19600 2.19958 2.22046 2.25539 2.27869 2.29866 2.31073 2.32510 2.36017 2.39140 2.41010 2.42758 2.45020 2.46377 2.47480 2.49172 2.50082 2.52060 2.52950 2.54266 2.54981 2.55472 2.57272 2.58330 2.59803 2.61491 2.64107 2.65477 2.67181 2.68252 2.71380 2.71707 2.73758 2.74103 2.75928 2.76206 2.76956 2.77778 2.78435 2.79641 2.80161 2.81315 2.82498 2.84338 2.85654 2.86705 2.87762 2.90513 2.91899 2.92824 2.93327 2.94541 2.96881 2.97355 2.98175 2.99169 3.02498 3.04597 3.07446 3.07716 3.12044 3.17577 3.18361 3.20272 3.22244 3.27904 3.31733 3.33713 3.36550 3.38658 3.40325 3.42091 3.45797 3.53145 3.54171 3.62249 3.64169 3.67450 3.77884 3.79509 3.80211 3.81140 3.82042 3.82772 3.85409 3.93140 3.93353 3.99666 4.01773 4.02325 4.03177 4.04645 4.07389 4.16286 4.20027 4.31972 4.58689 4.82711 4.86835 4.91997 5.04490 5.07659 5.08626 5.10872 5.13552 5.23605 5.42847 5.49066 5.65924 5.81702 7.14726 7.93768 7.97082 13.90695 13.96207 14.01842 17.34148 17.35650 17.35965 17.44141 17.47345 17.51056 23.60136 23.83685 23.89564 23.91264 23.92407 23.93377 23.94681 24.02857 24.08807 24.17288 35.43486 35.48718 35.68504 49.87788 49.90599 50.04804 163.27219 189.13201 189.16599 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 S S P O O O N N N C C C C C C C C C C H H H H H H H H H H H H 0.285386 -0.188636 -0.321180 -0.118733 -0.111877 -0.388850 0.201662 0.117907 -0.129574 1.707266 -0.530855 -0.251839 -0.959231 -0.450816 -0.210899 -0.166160 -0.187678 -0.420862 -0.368679 0.261698 0.273520 0.178787 0.179933 0.182201 0.182859 0.211361 0.209467 0.208705 0.203159 0.199456 0.202501 -0.00000 6.1340 -0.2264 2.0976 6.4867 -110.9971 -131.6326 -140.9204 22.6669 -17.3238 -10.9685 16.8529 -3.7826 -13.0704 22.6669 -17.3238 -10.9685 143.9446 -3.5843 7.5623 8.6312 14.4882 45.8068 -6.0141 4.4695 24.8365 4.0264 -5460.3333 -1288.0102 -1170.6831 371.2244 -397.2268 89.8779 -41.1274 -126.9176 -17.8655 -1236.6829 -1128.3602 -424.5241 19.2678 14.5239 40.5579 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GUADARRAMA ALCAMI 2024-09-20T00:00:00.000 0 Wavefunction Azinphos-methyl CONF83 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1916.3174024 RMSD=2.381e-09 Dipole=2.3097705,0.0774476,1.0825903 Quadrupole=13.0183534,-1.2278481,-11.7905053,18.206333,-10.3875487,-7.1891904 PG=C01 [X(C10H12N3O3P1S2)] 0 -1.596172677 -1.6225540116 -0.9974533468 0 -3.5933247678 0.9620519321 -1.6881267103 0 -2.3214087614 0.2744436594 -0.3809262654 0 -1.0368126911 1.1823525772 -0.0440964625 0 -2.805098529 0.1167381445 1.1464659172 0 1.6690140902 -2.1701644172 -1.1463210263 0 0.6046417285 -1.3344238793 0.693333269 0 0.5084296671 -0.5125645168 1.7889266096 0 1.4246315545 0.3120402921 2.0460340771 0 2.7047380946 -0.398408115 0.0846845079 0 -0.5753410935 -2.1467405272 0.4644893995 0 1.6696301843 -1.3735081357 -0.2103584155 0 2.5343583261 0.424915645 1.2120711347 0 3.8334658279 -0.2493065062 -0.7310677072 0 3.4959699389 1.3975156932 1.5245095316 0 4.7759251328 0.7161460875 -0.4173291703 0 4.6058716308 1.538774544 0.7099511788 0 -0.1483251559 1.6712079156 -1.0853951348 0 -4.0082488273 -0.6297940243 1.4790684743 0 -0.2865101473 -3.1704291427 0.2342189826 0 -1.1814559945 -2.1194066861 1.3653284048 0 3.9516569509 -0.8870855325 -1.5976965037 0 3.3508671897 2.0229511355 2.3966852991 0 5.650579086 0.8401498898 -1.0443791215 0 5.3513597084 2.289786538 0.9422756196 0 0.6765810309 2.1473230388 -0.5609128989 0 -0.6703868177 2.3954128741 -1.7119549012 0 0.2246830842 0.8421061449 -1.6895233433 0 -4.8859135819 -0.1274817833 1.0702887441 0 -4.0507033955 -0.6394652249 2.5656283365 0 -3.9409633648 -1.6509441484 1.0990513693 Gaussian 16 20-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(C10H12N3O3PS2)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 305.22906099999983 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;7;8;9;4;5;6;3;1;2;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nS0S0P0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5962,-1.6226,-.9975;-3.5933,.9621,-1.6881;-2.3214,.2744,-.3809;-1.0368,1.1824,-.0441;-2.8051,.1167,1.1465;1.669,-2.1702,-1.1463;.6046,-1.3344,.6933;.5084,-.5126,1.7889;1.4246,.312,2.046;2.7047,-.3984,.0847;-.5753,-2.1467,.4645;1.6696,-1.3735,-.2104;2.5344,.4249,1.2121;3.8335,-.2493,-.7311;3.496,1.3975,1.5245;4.7759,.7161,-.4173;4.6059,1.5388,.71;-.1483,1.6712,-1.0854;-4.0082,-.6298,1.4791;-.2865,-3.1704,.2342;-1.1815,-2.1194,1.3653;3.9517,-.8871,-1.5977;3.3509,2.023,2.3967;5.6506,.8401,-1.0444;5.3514,2.2898,.9423;.6766,2.1473,-.5609;-.6704,2.3954,-1.712;.2247,.8421,-1.6895;-4.8859,-.1275,1.0703;-4.0507,-.6395,2.5656;-3.941,-1.6509,1.0991; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 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 Azinphos-methyl CONF83 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 32 31 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 533 A 514 A 514 822 533 82 82 1967.0817722078 31 31 31 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 -0.0388400803 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.338538 0.000000 2.122422 1.949192 0.000000 3.014842 3.047478 1.608708 0.000000 3.013806 3.061172 1.609892 2.383235 0.000000 3.314134 6.147889 4.741879 4.446995 5.523086 0.000000 2.790226 5.344911 3.507743 3.093920 3.733300 2.283786 0.000000 3.664061 5.575732 3.651798 2.936067 3.433402 3.565147 1.372966 0.000000 4.704331 6.288589 4.463672 3.344368 4.328739 4.051197 2.283205 1.259168 0.000000 4.600803 6.682762 5.092315 4.063815 5.634807 2.393161 2.378441 2.782309 2.447509 0.000000 1.858533 4.838034 3.102517 3.399188 3.249653 2.762678 1.450720 2.366268 3.542143 3.736287 0.000000 3.368532 5.944521 4.321253 3.726245 4.907647 1.229100 1.397278 2.467134 2.827084 1.452349 2.468442 0.000000 5.112281 6.800600 5.112608 3.860690 5.348745 3.611824 2.662362 2.305649 1.392741 1.406375 4.103964 2.450589 0.000000 5.606937 7.585550 6.187034 5.122616 6.908665 2.923522 3.692114 4.180376 3.718856 1.400610 4.946432 2.493422 2.432703 0.000000 6.435141 7.795432 6.223654 4.801348 6.441023 4.816580 4.063758 3.555801 2.395973 2.434027 5.500997 3.744844 1.402949 2.813104 0.000000 6.812466 8.468751 7.111158 5.843336 7.763805 4.302919 4.778913 4.958711 4.178831 2.405008 6.132681 3.749475 2.786464 1.385193 2.423487 0.000000 7.167606 8.562138 7.125711 5.703991 7.558784 5.082038 4.925991 4.707569 3.662005 2.785309 6.363037 4.236729 2.404989 2.422887 1.383959 1.405844 0.000000 3.599009 3.568502 2.677596 1.453510 3.802108 4.250009 3.572766 3.669048 3.758640 3.713808 4.142610 3.652526 3.745449 4.434928 4.490812 5.060306 5.083620 0.000000 3.596782 3.568930 2.668830 3.799124 1.454478 6.441795 4.732086 4.528812 5.542986 6.860178 3.887847 5.970392 6.632451 8.156100 7.773374 9.086781 8.916126 5.173982 0.000000 2.372372 5.630971 4.048007 4.425734 4.240395 2.594320 2.091854 3.180140 4.282321 4.080935 1.088295 2.693150 4.673328 5.141881 6.069442 6.415468 6.807226 5.020152 4.675020 0.000000 2.449814 4.963475 3.174810 3.592912 2.772086 3.799492 2.063473 2.370040 3.628634 4.438963 1.086109 3.341833 4.506034 5.748182 5.854263 6.834370 6.877861 4.630568 3.197286 1.784653 0.000000 5.628465 7.768799 6.494693 5.619704 7.361510 2.657158 4.080618 4.844099 4.593532 2.150353 5.131574 2.714583 3.409527 1.082486 3.895539 2.154771 3.411456 4.859750 8.537727 5.150887 6.053675 0.000000 7.020191 8.126069 6.553405 5.090752 6.564496 5.741406 4.659950 3.857157 2.600107 3.409664 6.044404 4.599910 2.150283 3.896010 1.083012 3.414265 2.157437 4.949036 7.876272 6.699102 6.226137 4.978388 0.000000 7.653922 9.267094 8.019525 6.770441 8.764794 4.992519 5.762803 6.024878 5.261956 3.389217 7.068259 4.630748 3.869731 2.141724 3.398851 1.083323 2.158047 5.858296 10.090663 7.277952 7.825750 2.485123 4.304488 0.000000 8.205922 9.417498 8.042627 6.558055 8.443438 6.149233 5.977308 5.658972 4.533096 3.868651 7.418681 5.320096 3.389105 3.398687 2.139536 2.157775 1.083396 5.894118 9.819082 7.880411 7.892885 4.301528 2.487665 2.477453 0.000000 4.423568 4.572480 3.539494 2.033220 4.377272 4.468593 3.701469 3.553171 3.274754 3.318277 4.588871 3.674954 3.092167 3.967204 3.586105 4.344365 4.174297 1.087307 5.815628 5.462442 5.036635 4.583522 3.989318 5.165568 4.912578 0.000000 4.184692 3.255558 2.999337 2.094644 4.233193 5.161127 4.617661 4.701288 4.780379 4.735485 5.037569 4.683507 4.764785 5.314261 5.369267 5.844511 5.868421 1.090687 5.520492 5.908769 5.487664 5.670197 5.761088 6.543631 6.581605 1.789069 0.000000 3.141501 3.819892 2.918433 2.101088 4.212905 3.384514 3.249563 3.743696 3.959196 3.292015 3.770015 3.030635 3.732010 3.890133 4.619503 4.727383 5.043574 1.091566 5.488550 4.479123 4.481061 4.109607 5.278686 5.464116 5.941797 1.783694 1.792879 0.000000 4.163315 3.235232 2.973929 4.215815 2.096482 7.214776 5.634270 5.455609 6.400644 7.659165 4.798482 6.794689 7.442156 8.904342 8.531583 9.812025 9.643663 5.506996 1.090740 5.577908 4.216375 9.262710 8.615582 10.790079 10.519569 6.227110 5.645932 5.888536 0.000000 4.436974 4.568204 3.536647 4.383289 2.034059 6.988331 5.065639 4.626561 5.581634 7.200638 4.331836 6.400558 6.806472 8.554563 7.885778 9.415152 9.117267 5.822176 1.087432 5.100039 3.444347 9.023988 7.867671 10.456400 9.980710 6.315748 6.239771 6.211304 1.787664 0.000000 3.145502 3.836269 2.918974 4.215264 2.101699 6.064910 4.574639 4.644237 5.791346 6.838358 3.460621 5.768040 6.800865 8.108987 8.048733 9.158967 9.130942 5.494780 1.091645 4.051148 2.811626 8.375523 8.267536 10.138912 10.094613 6.205162 5.913665 5.598577 1.792957 1.784932 0.000000 C10H12N3O3PS2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 305.22906099999983 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;7;8;9;4;5;6;3;1;2;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nS0S0P0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7852,-1.3946,-.881;-3.6869,1.3202,-1.2798;-2.3252,.519,-.1384;-.9598,1.3412,.0801;-2.6503,.3385,1.428;1.4064,-2.1207,-1.4005;.598,-1.2873,.5662;.6696,-.498,1.6873;1.6558,.2645,1.8646;2.6726,-.4519,-.2432;-.6461,-2.0237,.4461;1.5554,-1.3567,-.4493;2.6741,.342,.9176;3.7139,-.34,-1.1732;3.7201,1.2478,1.1489;4.7407,.5597,-.9387;4.7424,1.353,.222;-.1609,1.8132,-1.0386;-3.8531,-.3495,1.8701;-.4455,-3.0539,.1583;-1.1491,-1.9919,1.4082;3.6999,-.9544,-2.0643;3.7073,1.8513,2.0481;5.5487,.6548,-1.6541;5.5521,2.0526,.3914;.7426,2.2243,-.595;-.7031,2.586,-1.5848;.0947,.9847,-1.7019;-4.7381,.2149,1.5733;-3.7789,-.3926,2.9541;-3.8883,-1.3597,1.4578; 0.6044451 0.1876485 0.1825229 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= 514 RedAO= T EigKep= 1.25D-06 NBF= 514 NBsUse= 513 1.00D-06 EigRej= 8.14D-07 NBFU= 513 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= 531 531 531 531 531 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1916.31740239472 -1916.31740239 1 1.911575132139e+03 -8.457620814992e+03 2.662676246334e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7549169023 LenY= 7548884401 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 3.9657 312.64 0.0079 0.000 77 83 -0.12128 78 83 0.10076 79 83 0.66097 82 83 0.14152 -1916.17166419 2 Singlet-A 4.0534 305.87 0.0568 0.000 79 83 -0.10452 81 83 0.11991 82 83 0.67122 3 Singlet-A 4.1881 296.04 0.0798 0.000 81 83 0.68023 82 83 -0.10958 4 Singlet-A 4.4013 281.70 0.0126 0.000 78 83 -0.24556 79 84 0.22871 80 83 -0.23028 80 84 0.14385 82 84 0.53603 5 Singlet-A 4.4054 281.44 0.0832 0.000 77 83 -0.10738 78 83 -0.19885 78 84 0.14262 80 83 0.59424 80 84 0.13737 6 Singlet-A 4.4653 277.66 0.0132 0.000 77 83 0.10148 78 83 0.28646 79 84 0.41804 80 83 0.14813 80 84 -0.29482 81 84 0.29531 82 84 0.11942 7 Singlet-A 4.5891 270.17 0.0143 0.000 78 83 -0.14104 79 84 0.48283 81 84 -0.30620 82 84 -0.34361 8 Singlet-A 4.6885 264.44 0.0390 0.000 78 83 -0.30482 80 84 0.22528 81 84 0.52457 82 84 -0.22071 9 Singlet-A 4.7323 262.00 0.0083 0.000 75 83 -0.11032 76 83 -0.10403 77 83 0.56778 78 83 -0.21276 79 83 0.17415 80 84 -0.18590 81 84 -0.15043 10 Singlet-A 4.9222 251.89 0.0750 0.000 75 83 -0.10773 76 83 0.13810 77 83 0.27336 78 83 0.32913 80 84 0.49254 PT7899.400S 2024-09-20T06:26:22.000 -88.87334 -88.82185 -77.20176 -19.17238 -19.17076 -19.12431 -14.42242 -14.41952 -14.37779 -10.31022 -10.25798 -10.23722 -10.22780 -10.22700 -10.21346 -10.19835 -10.19699 -10.19623 -10.19580 -7.95993 -7.90972 -6.68410 -5.92366 -5.91988 -5.91390 -5.87407 -5.86647 -5.86624 -4.84610 -4.84600 -4.84414 -1.11517 -1.09364 -1.06401 -1.05020 -0.96198 -0.89072 -0.81536 -0.80815 -0.78711 -0.76392 -0.72169 -0.71328 -0.70346 -0.69764 -0.65948 -0.63007 -0.59255 -0.57805 -0.55249 -0.52804 -0.52473 -0.51395 -0.49867 -0.49221 -0.48040 -0.47128 -0.46584 -0.46210 -0.45258 -0.45048 -0.44647 -0.44265 -0.41991 -0.41125 -0.40229 -0.39284 -0.38443 -0.38164 -0.37023 -0.36820 -0.35172 -0.32843 -0.31463 -0.31268 -0.31105 -0.28691 -0.28219 -0.27709 -0.26703 -0.25949 -0.25514 -0.08617 -0.07093 -0.02235 -0.00897 -0.00793 0.00334 0.00728 0.01213 0.01778 0.02214 0.02571 0.02978 0.03523 0.03796 0.04368 0.04968 0.05278 0.05536 0.05868 0.06228 0.06460 0.06783 0.07402 0.08028 0.08239 0.08498 0.08543 0.09064 0.09394 0.09749 0.10038 0.10419 0.10825 0.11352 0.11705 0.12296 0.12680 0.13186 0.13547 0.13856 0.14016 0.14515 0.14851 0.14983 0.15255 0.15707 0.16094 0.16175 0.16550 0.17154 0.17287 0.17786 0.18332 0.18549 0.18865 0.19112 0.19430 0.19743 0.19982 0.20460 0.20920 0.21190 0.21629 0.21937 0.22033 0.22307 0.22765 0.23306 0.23577 0.23859 0.24103 0.24330 0.24704 0.25174 0.25603 0.26169 0.26316 0.26555 0.27086 0.27480 0.27753 0.28136 0.28521 0.28824 0.29514 0.29771 0.29985 0.30504 0.30673 0.31121 0.31319 0.31893 0.32524 0.32627 0.32869 0.33513 0.34221 0.34570 0.34942 0.35326 0.35721 0.36114 0.36673 0.37174 0.37869 0.38387 0.38447 0.38972 0.40038 0.40281 0.40857 0.41558 0.42937 0.43985 0.46301 0.46437 0.47537 0.48286 0.48912 0.49403 0.49629 0.50747 0.52161 0.52919 0.53439 0.54643 0.55126 0.56258 0.56827 0.57131 0.58486 0.58814 0.59729 0.60449 0.60707 0.61674 0.62529 0.62943 0.63664 0.64180 0.64791 0.65917 0.66929 0.68002 0.68747 0.69012 0.69391 0.69886 0.70698 0.71105 0.71765 0.72127 0.72934 0.73501 0.74351 0.74709 0.76475 0.76627 0.77058 0.78943 0.80586 0.80986 0.81663 0.82067 0.82461 0.83358 0.84386 0.85150 0.85705 0.85980 0.86713 0.87423 0.88849 0.89000 0.89774 0.90796 0.91130 0.92353 0.92588 0.93067 0.94092 0.94346 0.95507 0.96260 0.96996 0.98117 0.99027 0.99933 1.00470 1.01324 1.03807 1.04279 1.05320 1.05747 1.06739 1.07689 1.07791 1.08224 1.09267 1.09564 1.11085 1.12396 1.13792 1.14332 1.16038 1.17408 1.19318 1.20962 1.21665 1.22996 1.23473 1.24091 1.25225 1.26486 1.28711 1.30706 1.32391 1.32615 1.34684 1.39989 1.40055 1.41848 1.43064 1.43486 1.44518 1.47004 1.48526 1.49909 1.51081 1.52104 1.53787 1.54206 1.54960 1.55348 1.55969 1.56063 1.57515 1.58674 1.59728 1.60018 1.61513 1.63420 1.63964 1.64866 1.65437 1.65994 1.66853 1.67561 1.68804 1.69635 1.70684 1.71143 1.71691 1.72965 1.74000 1.74285 1.74762 1.75422 1.76796 1.77887 1.78574 1.81264 1.81870 1.83311 1.84758 1.86299 1.87590 1.88691 1.89798 1.90393 1.91340 1.91931 1.92133 1.94882 1.95377 1.95704 1.96556 1.98404 1.98702 2.00382 2.02019 2.02393 2.04047 2.05928 2.06985 2.09019 2.10825 2.14671 2.16359 2.17742 2.19600 2.19958 2.22046 2.25539 2.27869 2.29866 2.31073 2.32510 2.36017 2.39140 2.41010 2.42758 2.45020 2.46377 2.47480 2.49172 2.50082 2.52060 2.52950 2.54266 2.54981 2.55472 2.57272 2.58330 2.59803 2.61491 2.64107 2.65477 2.67181 2.68252 2.71380 2.71707 2.73758 2.74103 2.75928 2.76206 2.76956 2.77778 2.78435 2.79641 2.80161 2.81315 2.82498 2.84338 2.85654 2.86705 2.87762 2.90513 2.91899 2.92824 2.93327 2.94541 2.96881 2.97355 2.98175 2.99169 3.02498 3.04597 3.07446 3.07716 3.12044 3.17577 3.18361 3.20272 3.22244 3.27904 3.31733 3.33713 3.36550 3.38658 3.40325 3.42091 3.45797 3.53145 3.54171 3.62249 3.64169 3.67450 3.77884 3.79509 3.80211 3.81140 3.82042 3.82772 3.85409 3.93140 3.93353 3.99666 4.01773 4.02325 4.03177 4.04645 4.07389 4.16286 4.20027 4.31972 4.58689 4.82711 4.86835 4.91997 5.04490 5.07659 5.08626 5.10872 5.13552 5.23605 5.42847 5.49066 5.65924 5.81702 7.14726 7.93768 7.97082 13.90695 13.96207 14.01842 17.34148 17.35650 17.35965 17.44141 17.47345 17.51056 23.60136 23.83685 23.89564 23.91264 23.92407 23.93377 23.94681 24.02857 24.08807 24.17288 35.43486 35.48718 35.68504 49.87788 49.90599 50.04804 163.27219 189.13201 189.16599 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 S S P O O O N N N C C C C C C C C C C H H H H H H H H H H H H 0.285386 -0.188636 -0.321180 -0.118733 -0.111877 -0.388850 0.201662 0.117907 -0.129574 1.707266 -0.530855 -0.251839 -0.959231 -0.450816 -0.210899 -0.166160 -0.187678 -0.420862 -0.368679 0.261698 0.273520 0.178787 0.179933 0.182201 0.182859 0.211361 0.209467 0.208705 0.203159 0.199456 0.202501 -0.00000 6.1340 -0.2264 2.0976 6.4867 -110.9971 -131.6326 -140.9204 22.6669 -17.3238 -10.9685 16.8529 -3.7826 -13.0704 22.6669 -17.3238 -10.9685 143.9446 -3.5843 7.5623 8.6312 14.4882 45.8068 -6.0141 4.4695 24.8365 4.0264 -5460.3333 -1288.0102 -1170.6831 371.2244 -397.2268 89.8779 -41.1274 -126.9176 -17.8655 -1236.6829 -1128.3602 -424.5241 19.2678 14.5239 40.5579 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GUADARRAMA ALCAMI 2024-09-20T00:00:00.000 0 Electronic spectrum Azinphos-methyl CONF83 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1916.3174024 RMSD=2.858e-09 PG=C01 [X(C10H12N3O3P1S2)] 0 -1.596172677 -1.6225540116 -0.9974533468 0 -3.5933247678 0.9620519321 -1.6881267103 0 -2.3214087614 0.2744436594 -0.3809262654 0 -1.0368126911 1.1823525772 -0.0440964625 0 -2.805098529 0.1167381445 1.1464659172 0 1.6690140902 -2.1701644172 -1.1463210263 0 0.6046417285 -1.3344238793 0.693333269 0 0.5084296671 -0.5125645168 1.7889266096 0 1.4246315545 0.3120402921 2.0460340771 0 2.7047380946 -0.398408115 0.0846845079 0 -0.5753410935 -2.1467405272 0.4644893995 0 1.6696301843 -1.3735081357 -0.2103584155 0 2.5343583261 0.424915645 1.2120711347 0 3.8334658279 -0.2493065062 -0.7310677072 0 3.4959699389 1.3975156932 1.5245095316 0 4.7759251328 0.7161460875 -0.4173291703 0 4.6058716308 1.538774544 0.7099511788 0 -0.1483251559 1.6712079156 -1.0853951348 0 -4.0082488273 -0.6297940243 1.4790684743 0 -0.2865101473 -3.1704291427 0.2342189826 0 -1.1814559945 -2.1194066861 1.3653284048 0 3.9516569509 -0.8870855325 -1.5976965037 0 3.3508671897 2.0229511355 2.3966852991 0 5.650579086 0.8401498898 -1.0443791215 0 5.3513597084 2.289786538 0.9422756196 0 0.6765810309 2.1473230388 -0.5609128989 0 -0.6703868177 2.3954128741 -1.7119549012 0 0.2246830842 0.8421061449 -1.6895233433 0 -4.8859135819 -0.1274817833 1.0702887441 0 -4.0507033955 -0.6394652249 2.5656283365 0 -3.9409633648 -1.6509441484 1.0990513693 Gaussian 16 20-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(C10H12N3O3PS2)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 305.22906099999983 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;7;8;9;4;5;6;3;1;2;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nS0S0P0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5962,-1.6226,-.9975;-3.5933,.9621,-1.6881;-2.3214,.2744,-.3809;-1.0368,1.1824,-.0441;-2.8051,.1167,1.1465;1.669,-2.1702,-1.1463;.6046,-1.3344,.6933;.5084,-.5126,1.7889;1.4246,.312,2.046;2.7047,-.3984,.0847;-.5753,-2.1467,.4645;1.6696,-1.3735,-.2104;2.5344,.4249,1.2121;3.8335,-.2493,-.7311;3.496,1.3975,1.5245;4.7759,.7161,-.4173;4.6059,1.5388,.71;-.1483,1.6712,-1.0854;-4.0082,-.6298,1.4791;-.2865,-3.1704,.2342;-1.1815,-2.1194,1.3653;3.9517,-.8871,-1.5977;3.3509,2.023,2.3967;5.6506,.8401,-1.0444;5.3514,2.2898,.9423;.6766,2.1473,-.5609;-.6704,2.3954,-1.712;.2247,.8421,-1.6895;-4.8859,-.1275,1.0703;-4.0507,-.6395,2.5656;-3.941,-1.6509,1.0991; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 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=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Azinphos-methyl CONF83 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 32 31 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 987 A 873 A 873 1276 987 82 82 1967.0817722078 31 31 31 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 -0.0388400803 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.338538 0.000000 2.122422 1.949192 0.000000 3.014842 3.047478 1.608708 0.000000 3.013806 3.061172 1.609892 2.383235 0.000000 3.314134 6.147889 4.741879 4.446995 5.523086 0.000000 2.790226 5.344911 3.507743 3.093920 3.733300 2.283786 0.000000 3.664061 5.575732 3.651798 2.936067 3.433402 3.565147 1.372966 0.000000 4.704331 6.288589 4.463672 3.344368 4.328739 4.051197 2.283205 1.259168 0.000000 4.600803 6.682762 5.092315 4.063815 5.634807 2.393161 2.378441 2.782309 2.447509 0.000000 1.858533 4.838034 3.102517 3.399188 3.249653 2.762678 1.450720 2.366268 3.542143 3.736287 0.000000 3.368532 5.944521 4.321253 3.726245 4.907647 1.229100 1.397278 2.467134 2.827084 1.452349 2.468442 0.000000 5.112281 6.800600 5.112608 3.860690 5.348745 3.611824 2.662362 2.305649 1.392741 1.406375 4.103964 2.450589 0.000000 5.606937 7.585550 6.187034 5.122616 6.908665 2.923522 3.692114 4.180376 3.718856 1.400610 4.946432 2.493422 2.432703 0.000000 6.435141 7.795432 6.223654 4.801348 6.441023 4.816580 4.063758 3.555801 2.395973 2.434027 5.500997 3.744844 1.402949 2.813104 0.000000 6.812466 8.468751 7.111158 5.843336 7.763805 4.302919 4.778913 4.958711 4.178831 2.405008 6.132681 3.749475 2.786464 1.385193 2.423487 0.000000 7.167606 8.562138 7.125711 5.703991 7.558784 5.082038 4.925991 4.707569 3.662005 2.785309 6.363037 4.236729 2.404989 2.422887 1.383959 1.405844 0.000000 3.599009 3.568502 2.677596 1.453510 3.802108 4.250009 3.572766 3.669048 3.758640 3.713808 4.142610 3.652526 3.745449 4.434928 4.490812 5.060306 5.083620 0.000000 3.596782 3.568930 2.668830 3.799124 1.454478 6.441795 4.732086 4.528812 5.542986 6.860178 3.887847 5.970392 6.632451 8.156100 7.773374 9.086781 8.916126 5.173982 0.000000 2.372372 5.630971 4.048007 4.425734 4.240395 2.594320 2.091854 3.180140 4.282321 4.080935 1.088295 2.693150 4.673328 5.141881 6.069442 6.415468 6.807226 5.020152 4.675020 0.000000 2.449814 4.963475 3.174810 3.592912 2.772086 3.799492 2.063473 2.370040 3.628634 4.438963 1.086109 3.341833 4.506034 5.748182 5.854263 6.834370 6.877861 4.630568 3.197286 1.784653 0.000000 5.628465 7.768799 6.494693 5.619704 7.361510 2.657158 4.080618 4.844099 4.593532 2.150353 5.131574 2.714583 3.409527 1.082486 3.895539 2.154771 3.411456 4.859750 8.537727 5.150887 6.053675 0.000000 7.020191 8.126069 6.553405 5.090752 6.564496 5.741406 4.659950 3.857157 2.600107 3.409664 6.044404 4.599910 2.150283 3.896010 1.083012 3.414265 2.157437 4.949036 7.876272 6.699102 6.226137 4.978388 0.000000 7.653922 9.267094 8.019525 6.770441 8.764794 4.992519 5.762803 6.024878 5.261956 3.389217 7.068259 4.630748 3.869731 2.141724 3.398851 1.083323 2.158047 5.858296 10.090663 7.277952 7.825750 2.485123 4.304488 0.000000 8.205922 9.417498 8.042627 6.558055 8.443438 6.149233 5.977308 5.658972 4.533096 3.868651 7.418681 5.320096 3.389105 3.398687 2.139536 2.157775 1.083396 5.894118 9.819082 7.880411 7.892885 4.301528 2.487665 2.477453 0.000000 4.423568 4.572480 3.539494 2.033220 4.377272 4.468593 3.701469 3.553171 3.274754 3.318277 4.588871 3.674954 3.092167 3.967204 3.586105 4.344365 4.174297 1.087307 5.815628 5.462442 5.036635 4.583522 3.989318 5.165568 4.912578 0.000000 4.184692 3.255558 2.999337 2.094644 4.233193 5.161127 4.617661 4.701288 4.780379 4.735485 5.037569 4.683507 4.764785 5.314261 5.369267 5.844511 5.868421 1.090687 5.520492 5.908769 5.487664 5.670197 5.761088 6.543631 6.581605 1.789069 0.000000 3.141501 3.819892 2.918433 2.101088 4.212905 3.384514 3.249563 3.743696 3.959196 3.292015 3.770015 3.030635 3.732010 3.890133 4.619503 4.727383 5.043574 1.091566 5.488550 4.479123 4.481061 4.109607 5.278686 5.464116 5.941797 1.783694 1.792879 0.000000 4.163315 3.235232 2.973929 4.215815 2.096482 7.214776 5.634270 5.455609 6.400644 7.659165 4.798482 6.794689 7.442156 8.904342 8.531583 9.812025 9.643663 5.506996 1.090740 5.577908 4.216375 9.262710 8.615582 10.790079 10.519569 6.227110 5.645932 5.888536 0.000000 4.436974 4.568204 3.536647 4.383289 2.034059 6.988331 5.065639 4.626561 5.581634 7.200638 4.331836 6.400558 6.806472 8.554563 7.885778 9.415152 9.117267 5.822176 1.087432 5.100039 3.444347 9.023988 7.867671 10.456400 9.980710 6.315748 6.239771 6.211304 1.787664 0.000000 3.145502 3.836269 2.918974 4.215264 2.101699 6.064910 4.574639 4.644237 5.791346 6.838358 3.460621 5.768040 6.800865 8.108987 8.048733 9.158967 9.130942 5.494780 1.091645 4.051148 2.811626 8.375523 8.267536 10.138912 10.094613 6.205162 5.913665 5.598577 1.792957 1.784932 0.000000 C10H12N3O3PS2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 305.22906099999983 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;7;8;9;4;5;6;3;1;2;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nS0S0P0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7852,-1.3946,-.881;-3.6869,1.3202,-1.2798;-2.3252,.519,-.1384;-.9598,1.3412,.0801;-2.6503,.3385,1.428;1.4064,-2.1207,-1.4005;.598,-1.2873,.5662;.6696,-.498,1.6873;1.6558,.2645,1.8646;2.6726,-.4519,-.2432;-.6461,-2.0237,.4461;1.5554,-1.3567,-.4493;2.6741,.342,.9176;3.7139,-.34,-1.1732;3.7201,1.2478,1.1489;4.7407,.5597,-.9387;4.7424,1.353,.222;-.1609,1.8132,-1.0386;-3.8531,-.3495,1.8701;-.4455,-3.0539,.1583;-1.1491,-1.9919,1.4082;3.6999,-.9544,-2.0643;3.7073,1.8513,2.0481;5.5487,.6548,-1.6541;5.5521,2.0526,.3914;.7426,2.2243,-.595;-.7031,2.586,-1.5848;.0947,.9847,-1.7019;-4.7381,.2149,1.5733;-3.7789,-.3926,2.9541;-3.8883,-1.3597,1.4578; 0.6044451 0.1876485 0.1825229 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= 873 RedAO= T EigKep= 1.63D-06 NBF= 873 NBsUse= 870 1.00D-06 EigRej= 9.78D-07 NBFU= 870 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= 976 976 976 976 976 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1916.32093918064 -1916.40986625092 -0.088927070274 -1916.40612747074 0.003738780178 -1916.41247336145 -0.006345890712 -1916.41256458294 -0.000091221491 -1916.41258249578 -0.000017912834 -1916.41258489326 -0.000002397484 -1916.41258500385 -0.000000110591 -1916.41258502592 -0.000000022071 -1916.41258502779 -0.000000001870 -1916.41258502776 0.000000000035 -1916.41258502768 0.000000000075 -1916.41258503 12 1.911176020813e+03 -8.458019274909e+03 2.663378634944e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7547782079 LenY= 7546806923 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. PT8661.300S 2024-09-20T06:45:24.000 -88.87022 -88.81829 -77.18770 -19.16979 -19.16805 -19.12223 -14.42039 -14.41713 -14.37528 -10.30619 -10.25413 -10.23466 -10.22453 -10.22375 -10.21092 -10.19634 -10.19517 -10.19419 -10.19394 -7.95582 -7.90562 -6.66623 -5.91913 -5.91570 -5.91073 -5.86897 -5.86297 -5.86281 -4.82863 -4.82850 -4.82656 -1.11010 -1.08522 -1.05929 -1.04339 -0.95777 -0.88772 -0.80969 -0.80513 -0.78246 -0.75774 -0.71569 -0.71007 -0.69845 -0.69417 -0.65579 -0.62754 -0.58987 -0.57356 -0.54983 -0.52536 -0.51987 -0.51078 -0.49544 -0.48961 -0.47755 -0.46881 -0.46376 -0.45992 -0.45028 -0.44790 -0.44401 -0.43996 -0.41798 -0.40928 -0.39993 -0.38930 -0.38279 -0.37959 -0.36836 -0.36523 -0.34943 -0.32686 -0.31234 -0.31062 -0.30939 -0.28524 -0.28092 -0.27559 -0.26572 -0.25802 -0.25391 -0.08503 -0.07022 -0.01859 -0.00988 -0.00762 0.00241 0.00692 0.01120 0.01791 0.02057 0.02502 0.02860 0.03406 0.03737 0.04316 0.04796 0.05145 0.05350 0.05642 0.06073 0.06324 0.06637 0.07253 0.07928 0.08011 0.08147 0.08530 0.08800 0.09168 0.09719 0.09884 0.10214 0.10659 0.11232 0.11528 0.12137 0.12437 0.12953 0.13183 0.13459 0.13712 0.14038 0.14380 0.14737 0.14872 0.15345 0.15633 0.15829 0.16162 0.16733 0.16907 0.17195 0.17712 0.17999 0.18210 0.18458 0.18946 0.19238 0.19584 0.19791 0.20230 0.20457 0.20571 0.21019 0.21380 0.21650 0.22013 0.22164 0.22640 0.22770 0.23062 0.23495 0.23699 0.24222 0.24314 0.24562 0.24792 0.25051 0.25286 0.25893 0.26398 0.26564 0.27231 0.27731 0.27822 0.27946 0.28102 0.28822 0.29147 0.29427 0.29655 0.30037 0.30294 0.30728 0.30873 0.31328 0.31461 0.31882 0.32187 0.32740 0.32950 0.33084 0.33549 0.34166 0.34306 0.34646 0.34913 0.35214 0.36109 0.36398 0.36604 0.37573 0.37751 0.37951 0.38551 0.38955 0.39641 0.40047 0.40605 0.41072 0.41280 0.42385 0.42707 0.43462 0.43599 0.44248 0.44489 0.45522 0.45705 0.46224 0.46797 0.47087 0.47847 0.48277 0.48726 0.48864 0.49160 0.49965 0.50142 0.50616 0.50951 0.51602 0.52212 0.52826 0.53766 0.53996 0.54167 0.54967 0.55262 0.55493 0.56004 0.56505 0.56814 0.56959 0.57547 0.57897 0.58042 0.58652 0.59051 0.59347 0.59565 0.60589 0.61028 0.61479 0.62200 0.62536 0.63104 0.63549 0.63962 0.65303 0.65389 0.65556 0.65817 0.66503 0.67341 0.68190 0.68268 0.68810 0.69474 0.69815 0.70233 0.70967 0.71185 0.71508 0.71903 0.72546 0.73118 0.73669 0.74738 0.75087 0.75490 0.75733 0.75998 0.76927 0.78247 0.78572 0.79638 0.79841 0.80062 0.80625 0.81204 0.82525 0.83159 0.83783 0.84586 0.85280 0.86139 0.86685 0.87618 0.88635 0.89038 0.89191 0.89519 0.89626 0.90782 0.91104 0.91285 0.92639 0.93123 0.93883 0.94837 0.94965 0.95501 0.96167 0.96796 0.97842 0.98686 0.99115 0.99460 0.99738 1.00695 1.01706 1.02089 1.02683 1.02875 1.03489 1.04218 1.04341 1.05209 1.05873 1.06273 1.07426 1.07772 1.08589 1.08842 1.09518 1.09878 1.10142 1.10511 1.10775 1.11174 1.11786 1.12278 1.12985 1.13757 1.14025 1.14250 1.14961 1.15235 1.16366 1.16409 1.16737 1.17190 1.17877 1.18328 1.19227 1.20026 1.20404 1.20627 1.21270 1.21805 1.22128 1.22654 1.23261 1.24132 1.24616 1.24913 1.25195 1.25673 1.26546 1.27301 1.27614 1.28036 1.28434 1.28707 1.28853 1.30491 1.30693 1.31363 1.31667 1.32576 1.32873 1.33501 1.33729 1.34770 1.35171 1.35966 1.36350 1.37214 1.38199 1.38455 1.38856 1.39961 1.40323 1.41591 1.42167 1.43121 1.43465 1.44463 1.45212 1.45609 1.45764 1.46582 1.47209 1.47765 1.48762 1.49430 1.49987 1.50476 1.50658 1.51506 1.52072 1.52557 1.53510 1.54411 1.56450 1.56869 1.57944 1.59183 1.59525 1.61636 1.62090 1.63345 1.64461 1.65724 1.66202 1.67434 1.68461 1.69677 1.69903 1.70630 1.71395 1.71848 1.72739 1.73840 1.74924 1.76476 1.77771 1.78750 1.79746 1.80138 1.80735 1.81831 1.83297 1.85312 1.85968 1.86770 1.88061 1.88746 1.89188 1.90787 1.91945 1.92452 1.93329 1.93540 1.94445 1.94629 1.95632 1.96907 1.97596 1.99072 1.99846 2.00899 2.01141 2.01199 2.01819 2.03614 2.03828 2.04859 2.06122 2.06615 2.07745 2.08465 2.09116 2.09747 2.09946 2.11269 2.11960 2.12370 2.13689 2.15127 2.16178 2.16698 2.17660 2.19479 2.20034 2.21112 2.21718 2.23220 2.23563 2.26442 2.27435 2.28966 2.30424 2.31279 2.32382 2.32702 2.33273 2.34399 2.36339 2.37518 2.38172 2.38844 2.42175 2.42723 2.44007 2.44961 2.46636 2.48307 2.48813 2.49862 2.50991 2.51248 2.53119 2.56359 2.57062 2.59852 2.63216 2.63733 2.64788 2.66740 2.70075 2.71224 2.72236 2.74823 2.75568 2.77083 2.77411 2.79344 2.79729 2.80402 2.80640 2.81913 2.82216 2.83085 2.83507 2.85003 2.87025 2.87696 2.88455 2.89787 2.90338 2.90456 2.91812 2.92988 2.93638 2.94657 2.94950 2.96620 2.97514 2.98133 2.99415 3.00915 3.01463 3.03559 3.04473 3.05839 3.07294 3.08714 3.10502 3.11234 3.12666 3.13120 3.14262 3.15017 3.15727 3.18714 3.19716 3.20037 3.20570 3.22404 3.25290 3.26404 3.28959 3.29637 3.30766 3.31558 3.32438 3.33068 3.34009 3.36169 3.36659 3.37404 3.38794 3.38943 3.39977 3.40646 3.42356 3.43438 3.44438 3.46540 3.48018 3.48709 3.50192 3.50563 3.51858 3.53379 3.53756 3.55550 3.56282 3.57405 3.58581 3.58968 3.60190 3.61240 3.62057 3.63140 3.63925 3.64335 3.65303 3.66495 3.67443 3.69095 3.69734 3.71078 3.72964 3.74262 3.75706 3.76603 3.77439 3.77633 3.78095 3.78990 3.80570 3.80967 3.81738 3.85461 3.86126 3.88278 3.89362 3.90596 3.92993 3.95792 4.00420 4.02549 4.04780 4.06401 4.09277 4.10755 4.12512 4.13975 4.16876 4.17496 4.19054 4.20092 4.21456 4.22032 4.22480 4.23935 4.25166 4.26405 4.26551 4.26682 4.27717 4.28530 4.29446 4.29809 4.31117 4.32279 4.33381 4.34132 4.35125 4.36119 4.36747 4.38109 4.40183 4.40765 4.41146 4.42405 4.42931 4.43947 4.44508 4.45560 4.46335 4.47498 4.47965 4.48657 4.50358 4.51440 4.53026 4.56860 4.57210 4.59160 4.59210 4.61100 4.61802 4.63745 4.67809 4.68488 4.69111 4.71196 4.73272 4.74431 4.74641 4.78011 4.78838 4.80320 4.80959 4.81708 4.82393 4.84752 4.85435 4.86085 4.91298 4.94026 4.95431 4.97774 4.99133 5.01196 5.04518 5.07100 5.08113 5.09581 5.10998 5.13173 5.15620 5.16353 5.20902 5.24746 5.25743 5.26845 5.28124 5.29417 5.33794 5.36995 5.38504 5.41090 5.43269 5.43822 5.48604 5.50355 5.53890 5.55456 5.57073 5.57731 5.59421 5.60549 5.61167 5.65492 5.66232 5.69008 5.69960 5.75286 5.77085 5.77873 5.81999 5.83337 5.84169 5.85886 5.88314 5.89131 5.91316 5.95977 6.00319 6.02912 6.06659 6.16831 6.21484 6.25714 6.29635 6.30702 6.37182 6.42848 6.56377 6.84895 6.88915 7.07588 7.10270 7.11028 7.11855 7.15521 7.18754 7.24513 7.26462 7.27259 7.28923 7.29553 7.33387 7.34027 7.35144 7.35710 7.36683 7.37725 7.40419 7.42820 7.43697 7.46046 7.50740 7.56325 7.59250 7.61909 7.63700 7.70439 7.71158 7.84385 7.87813 7.90884 7.92553 7.93539 7.94521 7.95152 7.95764 7.95940 8.01295 8.01725 8.03329 8.05294 8.07006 8.11537 8.16179 8.18867 8.19245 8.27298 8.28987 8.35725 8.37726 8.47436 8.49748 8.72025 9.37773 10.12381 10.16892 10.21651 10.38854 10.42771 10.52270 10.62753 10.65552 10.91778 10.95305 11.00816 11.13547 11.24099 11.48270 12.04450 14.20412 14.25518 14.30097 14.38959 14.39498 14.40045 14.42414 14.43568 14.45907 14.46638 14.50203 14.66476 14.70994 14.76626 14.83964 14.84641 14.94947 15.08740 17.45666 17.47845 17.55135 17.76654 17.80137 17.93884 24.09369 24.26367 24.28275 24.29578 24.91499 24.99768 25.17962 25.38116 25.42606 25.78316 35.93092 36.04592 36.51589 50.12118 50.15297 50.45130 164.05854 189.33091 189.37319 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 S S P O O O N N N C C C C C C C C C C H H H H H H H H H H H H -0.534705 -0.654760 1.149773 -0.443150 -0.534009 -0.871747 0.073264 -0.269615 -0.871159 0.632867 0.041348 0.912936 0.288123 -0.118977 -0.144080 -0.381041 -0.085764 -0.239597 -0.144333 0.193393 0.211527 0.175826 0.172351 0.164558 0.163660 0.192216 0.180211 0.201670 0.181291 0.171803 0.186119 -0.00000 6.1264 -0.1746 2.3112 6.5502 -111.3473 -130.8662 -139.7123 22.4000 -16.9764 -10.4251 15.9613 -3.5576 -12.4037 22.4000 -16.9764 -10.4251 142.9471 -3.5955 8.5223 7.5330 14.2233 44.9849 -7.2833 4.6098 25.0057 3.1116 -5462.7973 -1283.1611 -1165.3947 364.1546 -384.4338 87.5860 -39.5661 -124.1661 -16.1439 -1233.0865 -1126.9151 -422.9425 20.4901 14.3063 38.9414 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GUADARRAMA ALCAMI 2024-09-20T00:00:00.000 0 Single Point Azinphos-methyl CONF83 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1916.412585 RMSD=4.348e-09 Dipole=2.2964574,0.0998452,1.1651174 Quadrupole=12.3431941,-1.0646464,-11.2785477,17.920747,-10.2737907,-6.7903784 PG=C01 [X(C10H12N3O3P1S2)] 0 -1.596172677 -1.6225540116 -0.9974533468 0 -3.5933247678 0.9620519321 -1.6881267103 0 -2.3214087614 0.2744436594 -0.3809262654 0 -1.0368126911 1.1823525772 -0.0440964625 0 -2.805098529 0.1167381445 1.1464659172 0 1.6690140902 -2.1701644172 -1.1463210263 0 0.6046417285 -1.3344238793 0.693333269 0 0.5084296671 -0.5125645168 1.7889266096 0 1.4246315545 0.3120402921 2.0460340771 0 2.7047380946 -0.398408115 0.0846845079 0 -0.5753410935 -2.1467405272 0.4644893995 0 1.6696301843 -1.3735081357 -0.2103584155 0 2.5343583261 0.424915645 1.2120711347 0 3.8334658279 -0.2493065062 -0.7310677072 0 3.4959699389 1.3975156932 1.5245095316 0 4.7759251328 0.7161460875 -0.4173291703 0 4.6058716308 1.538774544 0.7099511788 0 -0.1483251559 1.6712079156 -1.0853951348 0 -4.0082488273 -0.6297940243 1.4790684743 0 -0.2865101473 -3.1704291427 0.2342189826 0 -1.1814559945 -2.1194066861 1.3653284048 0 3.9516569509 -0.8870855325 -1.5976965037 0 3.3508671897 2.0229511355 2.3966852991 0 5.650579086 0.8401498898 -1.0443791215 0 5.3513597084 2.289786538 0.9422756196 0 0.6765810309 2.1473230388 -0.5609128989 0 -0.6703868177 2.3954128741 -1.7119549012 0 0.2246830842 0.8421061449 -1.6895233433 0 -4.8859135819 -0.1274817833 1.0702887441 0 -4.0507033955 -0.6394652249 2.5656283365 0 -3.9409633648 -1.6509441484 1.0990513693