Gaussian 16 GINC-CABRERA ALCAMI Optimization Azinphos-methyl CONF46 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:-1.9454,-1.3824,-1.0175;-3.8311,.183,1.1062;-2.1524,.3091,.1871;-1.8602,1.588,-.722;-.8241,.4209,1.0711;1.0441,1.2925,-1.6941;.7555,-.9008,-1.1527;1.073,-2.0198,-.4749;2.0017,-2.028,.3526;2.4578,.3174,-.0617;-.4214,-1.0546,-1.9727;1.3815,.3287,-1.0315;2.7219,-.8757,.6091;3.2052,1.4608,.2161;3.733,-.9327,1.5691;4.2052,1.3974,1.1636;4.4662,.2021,1.8411;-2.7927,1.9716,-1.7395;-.6515,-.4394,2.2041;-.5439,-.1832,-2.6071;-.3099,-1.9269,-2.6155;3.0012,2.3854,-.3063;3.9262,-1.8639,2.0847;4.7926,2.2779,1.3847;5.2524,.1684,2.583;-3.7423,2.2766,-1.3006;-2.966,1.1613,-2.4489;-2.3485,2.8134,-2.2627;-.7912,-1.4884,1.9395;-1.347,-.1732,2.9991;.3672,-.2922,2.5525; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6488910/Gau-3542259.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6488910/" 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 CONF46 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 2.0869 1.8283 1.918 1.5961 1.5994 1.4325 1.433 1.2173 1.3463 1.4426 1.385 1.2439 1.3828 1.4488 1.394 1.394 1.0848 1.0893 1.3955 1.379 1.0814 1.3782 1.0818 1.3985 1.0813 1.0815 1.0896 1.0909 1.0861 1.0908 1.0893 1.0867 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 31 103.821 108.0668 107.607 107.0581 119.0661 117.8158 96.1303 120.0018 119.6706 112.9533 125.96 120.8711 121.0923 120.4516 118.0056 121.6921 120.2975 113.7139 110.8205 104.4783 109.8116 109.7114 108.0452 122.0029 125.1997 112.7946 121.6837 118.0953 120.2209 119.215 120.256 120.529 119.1812 119.5034 121.3153 120.4935 119.8045 119.7021 120.5909 119.7629 119.646 110.867 111.4904 106.4692 109.3523 109.4833 109.1141 111.7255 110.6942 106.5625 109.2882 109.1521 109.3539 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 25 173.7347 43.9688 -58.4215 61.0967 -63.1728 -179.3066 70.199 -53.0747 -179.7038 -76.9638 44.9514 172.4766 64.9346 -57.1532 -176.0587 52.5505 -69.4969 171.691 -174.6734 -0.0059 63.7927 -171.3952 -52.787 -111.1794 13.6328 132.241 179.1136 -0.307 -6.6085 173.9709 0.8522 -1.3842 178.5479 -179.6104 -0.2116 1.1868 -179.4145 1.0247 -178.906 -179.7609 0.3085 179.027 -0.9504 -0.1578 179.8647 179.906 -0.1106 -0.1609 179.8225 -0.1358 179.8354 179.8416 -0.1872 -0.1328 -179.9737 179.8842 0.0432 0.2843 -179.8745 -179.6869 0.1542 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2002.9987439677 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= 1.06D-06 NBF= 514 NBsUse= 513 1.00D-06 EigRej= 7.35D-07 NBFU= 513 Berny optimization. local minimum Step number 18 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00199 0.00780 0.00947 0.01412 0.01473 0.01705 0.01945 0.02024 0.02126 0.02193 0.02205 0.02245 0.02272 0.02280 0.02304 0.02453 0.02549 0.03032 0.03654 0.04197 0.06925 0.07374 0.10201 0.10209 0.10734 0.10772 0.11737 0.12210 0.13371 0.14270 0.14668 0.15376 0.15903 0.15973 0.16000 0.16001 0.16006 0.16010 0.16025 0.16057 0.16282 0.19505 0.21408 0.22000 0.22661 0.23189 0.24262 0.24432 0.24671 0.24908 0.25009 0.25184 0.25323 0.25385 0.26726 0.28013 0.34683 0.34744 0.34824 0.34880 0.34966 0.35166 0.35275 0.35445 0.35782 0.35816 0.35831 0.35839 0.36168 0.38688 0.40003 0.40623 0.40849 0.42158 0.43166 0.45166 0.46674 0.46826 0.48335 0.49045 0.49326 0.51217 0.53537 0.54521 0.81764 0.89826 0.96870 -3.13447085e-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 4.01428 3.51127 3.68305 3.03984 3.04277 2.74745 2.74854 2.31953 2.59130 2.74447 2.64748 2.38068 2.63293 2.74761 2.65618 2.64537 2.05027 2.05709 2.65032 2.61862 2.04546 2.61613 2.04667 2.65566 2.04719 2.04738 2.06162 2.06265 2.05482 2.06218 2.06052 2.05482 1.79220 1.92074 1.86912 1.86478 2.06319 2.05348 1.66806 2.11638 2.12258 1.97953 2.19533 2.10486 2.10346 2.10450 2.06384 2.12289 2.09614 1.98645 1.92043 1.81852 1.90132 1.91563 1.91999 2.12035 2.19244 1.97039 2.12682 2.05909 2.09726 2.08401 2.08448 2.11469 2.08173 2.08074 2.12069 2.10270 2.09162 2.08887 2.10449 2.09045 2.08825 1.92385 1.92514 1.83928 1.92849 1.92477 1.92052 1.92810 1.91967 1.83850 1.92928 1.91912 1.92732 3.07725 0.81362 -0.95777 1.18029 -0.95918 -3.01684 1.18979 -0.98995 3.10177 -1.31000 0.85888 3.05750 1.07208 -1.06225 -3.13449 0.96265 -1.17184 3.03431 -3.02005 0.03212 1.17493 -2.95832 -0.85515 -1.88239 0.26753 2.37070 3.07599 -0.06185 -0.16095 2.98439 0.02635 -0.04862 3.08811 -3.10137 0.03628 0.06697 -3.07856 0.01398 -3.12265 3.12925 -0.00738 3.11593 -0.02041 0.00157 -3.13477 -3.12749 0.00758 0.00933 -3.13879 0.00221 -3.13831 3.13846 -0.00206 -0.00558 3.13619 -3.14049 0.00128 -0.00019 3.14122 3.14033 -0.00144 0.00001 -0.00001 -0.00004 0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00000 0.00001 0.00002 0.00002 -0.00001 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 0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00002 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00000 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 0.00001 0.00001 -0.00000 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 0.00002 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -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 -0.00001 -0.00002 0.00000 -0.00003 0.00001 0.00003 0.00001 -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 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00002 -0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00004 0.00004 0.00004 0.00013 0.00013 0.00014 0.00004 0.00005 0.00001 -0.00016 -0.00019 -0.00016 -0.00058 -0.00059 -0.00058 0.00009 0.00008 0.00008 0.00005 0.00001 -0.00008 -0.00007 -0.00008 -0.00004 -0.00003 -0.00005 -0.00000 -0.00001 -0.00004 -0.00005 0.00001 -0.00003 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0.00003 0.00001 0.00001 0.00023 0.00025 0.00018 0.00015 0.00012 0.00019 0.00002 0.00001 0.00003 0.00035 0.00033 0.00034 0.00018 0.00006 0.00002 0.00007 0.00005 0.00013 0.00018 0.00016 -0.00008 -0.00010 -0.00021 -0.00023 0.00006 -0.00013 -0.00014 0.00001 0.00003 0.00012 0.00014 0.00008 0.00009 -0.00003 -0.00002 -0.00011 -0.00012 -0.00000 -0.00000 0.00004 0.00003 0.00003 0.00002 0.00001 0.00002 0.00001 0.00002 -0.00003 -0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00005 -0.00004 -0.00010 0.00002 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00004 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00002 -0.00004 -0.00003 -0.00006 0.00005 0.00006 0.00001 0.00001 0.00009 -0.00001 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 0.00002 -0.00000 0.00006 -0.00002 -0.00002 0.00000 -0.00002 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00002 -0.00003 -0.00001 0.00002 0.00001 0.00000 -0.00003 -0.00001 -0.00002 0.00004 0.00001 0.00001 -0.00008 -0.00010 -0.00007 0.00016 0.00014 0.00015 0.00026 0.00030 0.00019 -0.00001 -0.00007 0.00003 -0.00056 -0.00057 -0.00055 0.00044 0.00041 0.00042 0.00023 0.00007 -0.00006 0.00000 -0.00004 0.00009 0.00015 0.00011 -0.00008 -0.00011 -0.00025 -0.00028 0.00007 -0.00016 -0.00017 -0.00001 0.00002 0.00015 0.00018 0.00011 0.00012 -0.00005 -0.00003 -0.00015 -0.00016 0.00001 0.00000 0.00006 0.00004 0.00004 0.00002 0.00000 0.00002 0.00001 0.00003 -0.00003 -0.00002 -0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00002 4.01433 3.51122 3.68296 3.03986 3.04277 2.74744 2.74853 2.31954 2.59130 2.74447 2.64749 2.38069 2.63297 2.74760 2.65618 2.64536 2.05027 2.05709 2.65030 2.61862 2.04546 2.61613 2.04667 2.65566 2.04719 2.04738 2.06162 2.06266 2.05482 2.06218 2.06052 2.05482 1.79221 1.92070 1.86909 1.86472 2.06325 2.05354 1.66807 2.11639 2.12268 1.97952 2.19535 2.10484 2.10345 2.10449 2.06383 2.12288 2.09616 1.98644 1.92049 1.81850 1.90129 1.91563 1.91997 2.12035 2.19244 1.97039 2.12683 2.05908 2.09726 2.08399 2.08450 2.11469 2.08172 2.08075 2.12069 2.10270 2.09162 2.08887 2.10450 2.09044 2.08824 1.92387 1.92510 1.83927 1.92851 1.92477 1.92052 1.92807 1.91966 1.83848 1.92931 1.91913 1.92733 3.07717 0.81352 -0.95784 1.18045 -0.95903 -3.01669 1.19005 -0.98965 3.10196 -1.31001 0.85882 3.05753 1.07152 -1.06282 -3.13504 0.96308 -1.17143 3.03473 -3.01982 0.03219 1.17487 -2.95832 -0.85519 -1.88231 0.26768 2.37082 3.07590 -0.06197 -0.16121 2.98411 0.02642 -0.04878 3.08794 -3.10138 0.03630 0.06711 -3.07838 0.01409 -3.12253 3.12920 -0.00741 3.11578 -0.02057 0.00158 -3.13477 -3.12743 0.00762 0.00937 -3.13877 0.00222 -3.13828 3.13847 -0.00203 -0.00561 3.13617 -3.14050 0.00128 -0.00018 3.14122 3.14032 -0.00146 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000006 0.001619 0.000333 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.563399e-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 2.1243 1.8581 1.949 1.6086 1.6102 1.4539 1.4545 1.2274 1.3713 1.4523 1.401 1.2598 1.3933 1.454 1.4056 1.3999 1.085 1.0886 1.4025 1.3857 1.0824 1.3844 1.0831 1.4053 1.0833 1.0834 1.091 1.0915 1.0874 1.0913 1.0904 1.0874 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 31 102.6852 110.05 107.0925 106.8442 118.2123 117.6555 95.573 121.2597 121.615 113.4186 125.7834 120.5998 120.5195 120.5789 118.2495 121.6327 120.1 113.8149 110.0326 104.1935 108.9374 109.7575 110.0071 121.4869 125.6176 112.8951 121.858 117.9771 120.1643 119.4048 119.4319 121.1626 119.2746 119.2175 121.5068 120.4759 119.8408 119.6832 120.5784 119.7737 119.6479 110.2286 110.3022 105.3832 110.4946 110.281 110.0377 110.4718 109.9893 105.3384 110.5394 109.9576 110.4275 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 176.3136 46.6172 -54.8761 67.6256 -54.9568 -172.8519 68.1697 -56.7202 177.7182 -75.0577 49.2103 175.1817 61.4258 -60.8623 -179.5931 55.1555 -67.1416 173.8533 -173.0363 1.8403 67.3188 -169.4994 -48.9968 -107.8533 15.3286 135.8312 176.241 -3.5439 -9.2219 170.9931 1.5098 -2.7858 176.9359 -177.6955 2.0789 3.837 -176.3887 0.8009 -178.9148 179.2928 -0.4229 178.5296 -1.1696 0.0899 -179.6092 -179.1919 0.434 0.5347 -179.8394 0.1268 -179.8117 179.8206 -0.1179 -0.3196 179.6906 -179.9367 0.0734 -0.011 179.9788 179.9276 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0393451562 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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23.93015 23.94567 23.95007 23.96880 24.06500 24.11176 24.20081 35.45180 35.51881 35.73116 49.88618 49.91596 50.07110 163.30036 189.14264 189.17670 1-A. -5.8995 1.3203 -0.4104 6.0593 -118.8917 -129.1376 -135.1401 19.7748 10.9068 6.7884 8.8314 -1.4145 -7.4170 19.7748 10.9068 6.7884 -150.3893 -4.8543 -18.0694 8.4245 31.5100 -53.2191 -6.0083 32.1510 2.6746 -10.3555 -5129.8688 -1309.4618 -1243.4027 357.7130 175.4715 113.4050 14.1255 76.2403 26.5990 -1080.2570 -1072.9526 -404.7970 -51.4778 -11.1115 6.1247 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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4.838906 4.591455 2.149509 5.135667 2.710539 3.407677 1.082412 3.894741 2.155024 3.411212 6.219356 4.678339 4.937984 5.954563 0.000000 6.703058 8.247628 6.941477 7.641430 5.650252 5.738155 4.662166 3.857748 2.600471 3.409386 6.040602 4.603569 2.150087 3.895319 1.083053 3.413895 2.157937 8.956417 4.876931 6.719305 6.373812 4.977621 0.000000 7.996338 8.735152 7.276782 7.206961 5.759019 4.977799 5.762612 6.021616 5.261175 3.388966 7.068794 4.629474 3.868428 2.141899 3.398736 1.083324 2.157848 8.502209 5.642391 7.119922 7.799249 2.484916 4.304664 0.000000 8.195940 9.207237 7.879809 8.265592 6.348192 6.140146 5.979259 5.658493 4.533762 3.869147 7.417062 5.322315 3.388903 3.398952 2.140090 2.157555 1.083429 9.642510 5.725986 7.812820 7.963234 4.301557 2.488460 2.477718 0.000000 4.065167 3.229675 2.949401 2.097823 4.231106 5.079009 5.655856 6.708764 7.627101 6.871456 4.764486 5.690497 7.718629 7.415059 8.933243 8.651905 9.340375 1.090961 5.499574 4.215054 5.514610 7.034685 9.662251 9.225914 10.342749 0.000000 3.119699 3.942107 2.946653 2.099150 4.204035 4.244034 4.554948 5.641383 6.709155 6.174365 3.414557 4.812016 6.965165 6.928982 8.298356 8.247049 8.855327 1.091508 5.503495 2.767731 3.987645 6.636234 8.993150 8.939878 9.913335 1.793160 0.000000 4.452882 4.564467 3.537591 2.033444 4.381776 4.042381 5.189885 6.451221 7.340005 6.197686 4.413712 4.945878 7.257053 6.604100 8.496632 7.926722 8.780637 1.087361 5.819518 3.547753 5.173915 6.057756 9.339371 8.433545 9.812683 1.787437 1.785237 0.000000 3.212076 3.746457 2.916663 4.234938 2.101559 4.516997 3.302544 3.101086 3.212893 3.761113 3.843898 3.711529 3.502545 4.686960 4.275635 5.268581 5.089960 5.502733 1.091260 4.535474 4.572920 5.245470 4.579246 6.161940 5.892253 5.864252 5.627154 6.245147 0.000000 4.253272 3.218247 2.995707 4.199404 2.094917 5.140549 4.641355 4.753255 4.787047 4.627815 5.075896 4.644473 4.686510 5.130106 5.244645 5.625098 5.677093 5.498830 1.090381 5.497316 5.968492 5.477037 5.665268 6.292158 6.375099 5.619157 5.930182 6.191839 1.792966 0.000000 4.451496 4.547275 3.539388 4.381854 2.033352 4.109129 3.701745 3.788148 3.522513 3.011063 4.594766 3.419172 3.068620 3.452539 3.561500 3.876029 3.924428 5.818895 1.087363 5.018987 5.483687 3.974139 4.140720 4.624895 4.697324 6.242168 6.195111 6.319526 1.784162 1.788551 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:1.9944,1.3443,.9989;3.5982,-1.5842,.9591;2.191,-.5611,.0806;2.3081,-.3123,-1.5043;.7176,-1.2084,.0289;-.5977,.774,-2.091;-.6139,1.5766,.0587;-1.1873,1.7482,1.2925;-2.2721,1.1752,1.5791;-2.3744,.1321,-.6313;.7057,2.1728,-.0524;-1.1453,.8193,-.9934;-2.8929,.3323,.6597;-3.0202,-.7348,-1.5207;-4.0638,-.3285,1.0591;-4.1727,-1.3894,-1.1165;-4.6934,-1.1855,.1728;3.476,.3321,-2.0826;.0817,-1.7528,1.2184;1.0111,2.1605,-1.0934;.6789,3.1969,.3157;-2.6079,-.8858,-2.51;-4.4513,-.161,2.0565;-4.6765,-2.0642,-1.798;-5.5955,-1.704,.4746;4.3707,-.2594,-1.8832;3.5884,1.3416,-1.6828;3.2825,.3742,-3.1518;.0496,-1.0033,2.0109;.6173,-2.6414,1.5537;-.9287,-2.0119,.9114; 0.5735838 0.1988812 0.1945173 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= 529 529 529 529 529 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= 1.27D-06 NBF= 514 NBsUse= 513 1.00D-06 EigRej= 8.55D-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= 531 530 530 530 531 MxSgAt= 31 MxSgA2= 31. 1 -2.32104000e+00 5.19439243e-01 -1.61444246e-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 -0.006491510 -0.009853591 -0.003533785 -0.014986924 0.001161230 0.009218184 0.002660542 -0.000503088 -0.002489843 0.005519322 0.003482876 0.001785733 0.004660135 0.005440167 -0.002503388 -0.005580819 0.013182628 -0.009716934 -0.003736331 0.003840611 -0.006398787 -0.011041618 -0.015793636 -0.006270845 0.012150083 -0.007446688 0.013039154 -0.001821099 0.003921780 -0.003021490 -0.000437146 -0.000278610 -0.010453262 0.007671559 -0.001376555 0.007037811 0.002382759 -0.001030150 0.003066720 -0.000060041 0.004701230 -0.001620619 0.002448461 -0.003635587 0.003360313 0.002878329 0.003838562 0.001218628 0.003672744 -0.000554226 0.003609111 -0.007097020 0.005071854 -0.009706845 0.004168642 -0.006473186 0.011281185 0.000505803 0.001904559 0.001929641 0.000054307 -0.000996800 0.000706760 -0.001266189 -0.000074288 -0.001042722 -0.000165101 -0.001003461 0.000177475 0.000805123 0.001200052 0.000425874 0.001027745 -0.000045451 0.001008243 -0.000722603 0.000436797 0.001595751 0.001042209 -0.001835590 -0.000089566 0.001562664 0.000963211 0.000073320 -0.000082861 -0.000500205 -0.001978264 -0.001140217 0.001302888 0.000325626 0.001419052 0.000952668 -0.001033178 0.015793636 0.005183826 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1916.31743318358 -1916.31743464554 -0.000001461959 -1916.31743465224 -0.000000006698 -1916.31743466211 -0.000000009868 -1916.31743466256 -0.000000000452 -1916.31743466276 -0.000000000204 -1916.31743466272 0.000000000045 -1916.31743466281 -0.000000000092 -1916.31743466 8 1.911571292354e+03 -8.488919267708e+03 2.678426435153e+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) PT32655.600S 2024-09-20T04:25:03.000 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 0.304132 -0.235038 -0.262164 -0.077002 -0.063590 -0.376518 0.314888 -0.250751 0.108677 1.449997 -0.495655 -0.023878 -0.772378 -0.660214 -0.126639 -0.182184 -0.227044 -0.391274 -0.499504 0.262193 0.257257 0.177472 0.177622 0.179595 0.180452 0.204366 0.200958 0.197695 0.211130 0.209815 0.207581 -0.00000 -88.87362 -88.82208 -77.20211 -19.17190 -19.17157 -19.12228 -14.42254 -14.41841 -14.37920 -10.31049 -10.25701 -10.23681 -10.22763 -10.22682 -10.21310 -10.19821 -10.19707 -10.19646 -10.19592 -7.96020 -7.90996 -6.68441 -5.92392 -5.92017 -5.91417 -5.87430 -5.86667 -5.86649 -4.84639 -4.84631 -4.84446 -1.11477 -1.09383 -1.06350 -1.05032 -0.96186 -0.89055 -0.81488 -0.80764 -0.78696 -0.76394 -0.72214 -0.71378 -0.70195 -0.69761 -0.66042 -0.62922 -0.59284 -0.57731 -0.55200 -0.52632 -0.52455 -0.51380 -0.50231 -0.48934 -0.48165 -0.47167 -0.46507 -0.46183 -0.45356 -0.45127 -0.44706 -0.44311 -0.41967 -0.40846 -0.40332 -0.39228 -0.38419 -0.38287 -0.37047 -0.36814 -0.34969 -0.32933 -0.31565 -0.31380 -0.30780 -0.28553 -0.28308 -0.27732 -0.26669 -0.25863 -0.25664 -0.08868 -0.06991 -0.02301 -0.00856 -0.00812 0.00413 0.00718 0.01320 0.01761 0.02085 0.02367 0.03227 0.03461 0.03943 0.04336 0.04891 0.05309 0.05518 0.05996 0.06288 0.06511 0.06935 0.07572 0.07922 0.08271 0.08498 0.08675 0.09244 0.09335 0.10143 0.10577 0.10607 0.10914 0.11349 0.11864 0.12124 0.12739 0.13132 0.13271 0.13790 0.14306 0.14561 0.14920 0.15109 0.15362 0.15623 0.16143 0.16263 0.16364 0.17029 0.17499 0.17737 0.17900 0.18824 0.18990 0.19230 0.19760 0.19790 0.20255 0.20432 0.20603 0.21154 0.21705 0.21795 0.22061 0.22307 0.22586 0.23240 0.23527 0.23715 0.24253 0.24306 0.24737 0.25109 0.25725 0.25843 0.26191 0.26643 0.27136 0.27275 0.27591 0.27840 0.27971 0.28834 0.29276 0.29600 0.30318 0.30497 0.30924 0.31304 0.31492 0.31843 0.32629 0.33081 0.33482 0.33791 0.33978 0.34452 0.34854 0.35400 0.35954 0.36305 0.36556 0.36786 0.37613 0.38249 0.38958 0.39119 0.39894 0.40989 0.41472 0.42011 0.43057 0.43893 0.44922 0.46913 0.47511 0.48076 0.48384 0.49191 0.50011 0.51532 0.51881 0.52695 0.54084 0.54334 0.54736 0.56096 0.56438 0.56625 0.58122 0.58292 0.58642 0.60147 0.60808 0.61139 0.62064 0.62992 0.63705 0.64960 0.65261 0.66250 0.67054 0.68311 0.68695 0.69428 0.69800 0.70183 0.70912 0.71555 0.71860 0.72012 0.72975 0.73614 0.74226 0.74543 0.76250 0.77175 0.77204 0.78151 0.80533 0.80934 0.81984 0.82388 0.82803 0.83614 0.84824 0.85357 0.85478 0.85700 0.86789 0.87586 0.88082 0.88627 0.89143 0.90334 0.90732 0.91932 0.92300 0.93087 0.93643 0.95110 0.95293 0.96747 0.97577 0.98150 0.98173 0.99494 1.00627 1.01628 1.02674 1.04008 1.05431 1.06335 1.06974 1.07492 1.08489 1.08925 1.09449 1.09521 1.10273 1.13036 1.13495 1.15339 1.17633 1.18272 1.19336 1.20802 1.21760 1.23235 1.24198 1.26542 1.26744 1.28032 1.29148 1.29826 1.32155 1.35066 1.36375 1.36752 1.41234 1.42109 1.44121 1.44777 1.45711 1.46687 1.49301 1.49947 1.51971 1.52534 1.53248 1.54016 1.54686 1.55103 1.55866 1.56524 1.58080 1.58421 1.59237 1.61324 1.61703 1.62502 1.63920 1.64349 1.65521 1.66031 1.67648 1.68022 1.68900 1.69796 1.70658 1.71234 1.71993 1.73164 1.73479 1.74440 1.75038 1.75809 1.76817 1.77317 1.79251 1.81074 1.81605 1.83566 1.85832 1.87381 1.88651 1.89095 1.90938 1.91079 1.91531 1.91997 1.93306 1.95194 1.95616 1.95839 1.97147 1.97889 1.99491 2.00779 2.02207 2.03195 2.05037 2.06384 2.07950 2.08498 2.11415 2.15019 2.15712 2.16655 2.19621 2.20218 2.21861 2.25834 2.27747 2.30117 2.31376 2.34077 2.34781 2.40786 2.42028 2.42752 2.44839 2.46486 2.47009 2.47876 2.49116 2.50282 2.53012 2.53214 2.53997 2.55304 2.57762 2.59041 2.60303 2.60940 2.63284 2.65634 2.66427 2.69166 2.71176 2.73721 2.74193 2.74746 2.75669 2.76253 2.76967 2.77133 2.78651 2.79507 2.79805 2.81123 2.82137 2.85058 2.86053 2.86714 2.88281 2.90662 2.91665 2.92820 2.93286 2.94280 2.94968 2.98069 2.98363 2.98992 3.03079 3.05535 3.07938 3.08548 3.11855 3.17159 3.19030 3.20694 3.22701 3.28185 3.31963 3.34253 3.36369 3.39363 3.39953 3.43320 3.46226 3.53636 3.54314 3.60975 3.63474 3.68637 3.77103 3.79209 3.79711 3.80220 3.81259 3.83627 3.85626 3.92423 3.94814 4.00057 4.01267 4.01928 4.03284 4.04596 4.07602 4.16307 4.20475 4.31597 4.58269 4.82755 4.85771 4.91956 5.05096 5.08528 5.09501 5.10553 5.18775 5.24583 5.43432 5.49482 5.67132 5.84002 7.15446 7.93191 7.96707 13.90622 13.96298 14.02290 17.34075 17.35659 17.35968 17.43215 17.46983 17.50874 23.60663 23.84075 23.89285 23.91380 23.92533 23.93762 23.95363 24.03153 24.08786 24.17297 35.43095 35.49228 35.68407 49.88113 49.91240 50.05982 163.28141 189.12499 189.16117 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 0.292081 -0.205322 -0.320840 -0.090937 -0.085228 -0.371362 0.305554 -0.214755 0.077260 1.621255 -0.523608 -0.397456 -0.646224 -0.518222 -0.199229 -0.187864 -0.196406 -0.357335 -0.467559 0.268086 0.260400 0.178733 0.179659 0.182179 0.182888 0.202923 0.200787 0.198768 0.205181 0.211109 0.215486 -0.00000 -2.36333603e+00 1.63326917e-01 -5.64364403e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.0070 0.4151 -1.4345 6.1898 -116.4023 -127.2963 -140.7860 24.2974 -10.2970 -5.0051 11.7593 0.8652 -12.6245 24.2974 -10.2970 -5.0051 -134.5039 24.5615 -24.3341 -13.3074 -21.3617 -61.5094 10.9318 -21.2738 -13.9126 -3.9359 -5210.6605 -1291.7461 -1243.2739 389.7755 -248.7659 86.5648 -19.6154 -69.2497 -7.4828 -1165.4571 -1062.1054 -443.3933 9.1831 13.9226 71.7389 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1916.3174347 6.64E-9 1.177E-5 2.2808161,-10.3436306,8.0628145,0.8773154,19.7584039,1.2204261 C01 [X(C10H12N3O3P1S2)] 2.4253511 0.2188816 -0.0174035 0.000008589 -0.000001276 -0.000002892 0.000028499 0.000010841 -0.000024186 -0.000043978 0.000021685 0.000039728 0.000003042 0.000004975 -0.000039151 0.000004099 -0.000014716 0.000017794 0.000002119 0.000005808 -0.000008571 0.000001149 -0.000008437 -0.000003213 -0.000023442 -0.000013535 -0.000008937 0.000000429 -0.000024091 0.000008603 0.000011014 -0.000003288 -0.000001423 -0.000016303 0.000000460 0.000011357 0.000004028 0.000003242 0.000012638 0.000007475 0.000015277 0.000012705 -0.000007197 -0.000005405 -0.000006159 -0.000012909 -0.000013198 -0.000003317 0.000005725 -0.000008699 0.000001055 -0.000001844 -0.000004270 0.000000472 0.000007027 0.000015246 0.000010936 0.000003852 0.000012019 -0.000006449 0.000008835 0.000001440 -0.000001859 -0.000007918 -0.000003239 0.000005436 0.000007724 -0.000006926 -0.000003793 -0.000005743 -0.000007035 0.000003933 0.000004841 -0.000009034 -0.000001990 -0.000001862 -0.000009212 0.000001110 0.000004205 0.000009811 -0.000001945 0.000005751 0.000003604 -0.000004481 0.000009602 0.000006623 -0.000004046 -0.000001630 0.000004298 -0.000001828 -0.000004482 0.000010996 -0.000000618 -0.000000697 0.000006038 -0.000000909 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:-1.9432,-1.403,-.9688;-3.826,.2358,1.2492;-2.2007,.3644,.1812;-2.0489,1.6098,-.8255;-.8142,.6215,.9584;1.0114,1.3393,-1.5528;.7871,-.915,-1.1875;1.1819,-2.1066,-.6354;2.1431,-2.1476,.1778;2.4674,.2712,.0089;-.429,-1.0183,-1.9746;1.3879,.3306,-.9634;2.8026,-.9797,.5553;3.1443,1.4235,.4257;3.822,-1.08,1.5133;4.1456,1.3175,1.3776;4.4835,.066,1.9203;-3.04,1.8718,-1.8564;-.4279,-.175,2.1124;-.5726,-.0937,-2.5237;-.3492,-1.8543,-2.6672;2.8731,2.3821,.0024;4.0694,-2.0519,1.9222;4.672,2.205,1.7075;5.2689,-.0015,2.6636;-4.0126,2.069,-1.4032;-3.1033,1.0269,-2.5445;-2.6833,2.7544,-2.3819;-.4364,-1.2373,1.8631;-1.0999,.0275,2.9469;.5839,.1413,2.3545; Gaussian 16 GINC-CABRERA ALCAMI Optimization Azinphos-methyl CONF46 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:-1.9432,-1.403,-.9688;-3.826,.2358,1.2492;-2.2007,.3644,.1812;-2.0489,1.6098,-.8255;-.8142,.6215,.9584;1.0114,1.3393,-1.5528;.7871,-.915,-1.1875;1.1819,-2.1066,-.6354;2.1431,-2.1476,.1778;2.4674,.2712,.0089;-.429,-1.0183,-1.9746;1.3879,.3306,-.9634;2.8026,-.9797,.5553;3.1443,1.4235,.4257;3.822,-1.08,1.5133;4.1456,1.3175,1.3777;4.4835,.066,1.9203;-3.04,1.8718,-1.8564;-.4279,-.175,2.1124;-.5726,-.0937,-2.5237;-.3492,-1.8543,-2.6672;2.8731,2.3821,.0024;4.0694,-2.0519,1.9222;4.6719,2.205,1.7075;5.2689,-.0015,2.6636;-4.0126,2.069,-1.4032;-3.1033,1.0269,-2.5445;-2.6833,2.7544,-2.3819;-.4364,-1.2373,1.8631;-1.0999,.0275,2.9469;.5839,.1413,2.3545; Optimization Azinphos-methyl CONF46 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 2.1243 1.8581 1.949 1.6086 1.6102 1.4539 1.4545 1.2274 1.3713 1.4523 1.401 1.2598 1.3933 1.454 1.4056 1.3999 1.085 1.0886 1.4025 1.3857 1.0824 1.3844 1.0831 1.4053 1.0833 1.0834 1.091 1.0915 1.0874 1.0913 1.0904 1.0874 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 31 102.6852 110.05 107.0925 106.8442 118.2123 117.6555 95.573 121.2597 121.615 113.4186 125.7834 120.5998 120.5195 120.5789 118.2495 121.6327 120.1 113.8149 110.0326 104.1935 108.9374 109.7575 110.0071 121.4869 125.6176 112.8951 121.858 117.9771 120.1643 119.4048 119.4319 121.1626 119.2746 119.2175 121.5068 120.4759 119.8408 119.6832 120.5784 119.7737 119.6479 110.2286 110.3022 105.3832 110.4946 110.281 110.0377 110.4718 109.9893 105.3384 110.5394 109.9576 110.4275 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 25 176.3136 46.6172 -54.8761 67.6256 -54.9568 -172.8519 68.1697 -56.7202 177.7182 -75.0577 49.2103 175.1817 61.4258 -60.8623 -179.5931 55.1555 -67.1416 173.8533 -173.0363 1.8403 67.3188 -169.4994 -48.9968 -107.8533 15.3286 135.8312 176.241 -3.5439 -9.2219 170.9931 1.5098 -2.7858 176.9359 -177.6955 2.0789 3.837 -176.3887 0.8009 -178.9148 179.2928 -0.4229 178.5296 -1.1696 0.0899 -179.6092 -179.1919 0.434 0.5347 -179.8394 0.1268 -179.8117 179.8206 -0.1179 -0.3196 179.6906 -179.9367 0.0734 -0.011 179.9788 179.9276 -0.0826 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00126 0.00160 0.00437 0.00581 0.00839 0.01020 0.01129 0.01351 0.01612 0.01768 0.01895 0.02086 0.02257 0.02550 0.02563 0.02745 0.02780 0.03200 0.04193 0.04787 0.05263 0.06987 0.08224 0.08270 0.08286 0.08321 0.08831 0.10096 0.10517 0.10653 0.10793 0.11172 0.12072 0.12232 0.12341 0.12570 0.13646 0.13987 0.14271 0.15055 0.15389 0.16448 0.17626 0.18781 0.18831 0.18869 0.18914 0.19060 0.19192 0.19510 0.20474 0.21067 0.22681 0.23273 0.25458 0.26133 0.27341 0.27971 0.28485 0.29853 0.31767 0.32869 0.33769 0.33857 0.34326 0.34438 0.34619 0.35089 0.35148 0.35499 0.35799 0.35960 0.36040 0.36190 0.36249 0.36578 0.38153 0.39011 0.39834 0.40780 0.42468 0.45123 0.46803 0.50378 0.60565 0.74270 1.03800 Angle between quadratic step and forces= 77.45 degrees. 1 2 3 0.00173262 0.00000245 0.00000000 0.00000226 0.00000000 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 4.01428 3.51127 3.68305 3.03984 3.04277 2.74745 2.74854 2.31953 2.59130 2.74447 2.64748 2.38068 2.63293 2.74761 2.65618 2.64537 2.05027 2.05709 2.65032 2.61862 2.04546 2.61613 2.04667 2.65566 2.04719 2.04738 2.06162 2.06265 2.05482 2.06218 2.06052 2.05482 1.79220 1.92074 1.86912 1.86478 2.06319 2.05348 1.66806 2.11638 2.12258 1.97953 2.19533 2.10486 2.10346 2.10450 2.06384 2.12289 2.09614 1.98645 1.92043 1.81852 1.90132 1.91563 1.91999 2.12035 2.19244 1.97039 2.12682 2.05909 2.09726 2.08401 2.08448 2.11469 2.08173 2.08074 2.12069 2.10270 2.09162 2.08887 2.10449 2.09045 2.08825 1.92385 1.92514 1.83928 1.92849 1.92477 1.92052 1.92810 1.91967 1.83850 1.92928 1.91912 1.92732 3.07725 0.81362 -0.95777 1.18029 -0.95918 -3.01684 1.18979 -0.98995 3.10177 -1.31000 0.85888 3.05750 1.07208 -1.06225 -3.13449 0.96265 -1.17184 3.03431 -3.02005 0.03212 1.17493 -2.95832 -0.85515 -1.88239 0.26753 2.37070 3.07599 -0.06185 -0.16095 2.98439 0.02635 -0.04862 3.08811 -3.10137 0.03628 0.06697 -3.07856 0.01398 -3.12265 3.12925 -0.00738 3.11593 -0.02041 0.00157 -3.13477 -3.12749 0.00758 0.00933 -3.13879 0.00221 -3.13831 3.13846 -0.00206 -0.00558 3.13619 -3.14049 0.00128 -0.00019 3.14122 3.14033 -0.00144 0.00001 -0.00001 -0.00004 0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00000 0.00001 0.00002 0.00002 -0.00001 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 0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00002 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00000 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 0.00001 0.00001 -0.00000 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 0.00007 -0.00011 -0.00015 0.00006 0.00001 -0.00005 -0.00009 0.00001 0.00002 0.00001 0.00004 0.00002 0.00006 -0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00003 0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00002 0.00001 -0.00000 0.00002 0.00000 0.00000 -0.00005 -0.00016 0.00008 0.00009 0.00006 -0.00004 0.00003 0.00034 -0.00004 0.00003 0.00001 -0.00002 -0.00003 -0.00000 -0.00002 0.00002 -0.00010 0.00012 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00003 -0.00002 0.00002 -0.00002 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00002 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00005 -0.00005 -0.00001 0.00002 -0.00001 -0.00000 -0.00011 0.00013 -0.00005 0.00008 -0.00001 -0.00004 -0.00022 -0.00020 -0.00012 0.00102 0.00102 0.00097 0.00112 0.00125 0.00116 0.00075 0.00080 0.00092 -0.00113 -0.00116 -0.00112 0.00342 0.00331 0.00332 0.00045 0.00031 0.00006 0.00013 0.00011 0.00018 0.00026 0.00024 -0.00041 -0.00046 -0.00055 -0.00061 0.00011 -0.00033 -0.00033 0.00016 0.00022 0.00037 0.00044 0.00014 0.00015 -0.00007 -0.00007 -0.00021 -0.00019 0.00001 0.00002 0.00009 0.00006 0.00009 0.00006 0.00002 0.00004 0.00001 0.00003 -0.00006 -0.00005 -0.00003 -0.00002 0.00000 -0.00000 -0.00002 -0.00002 0.00007 -0.00011 -0.00015 0.00006 0.00001 -0.00005 -0.00009 0.00001 0.00002 0.00001 0.00004 0.00002 0.00006 -0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00003 0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00002 0.00001 -0.00000 0.00002 0.00000 0.00000 -0.00005 -0.00016 0.00008 0.00009 0.00006 -0.00004 0.00003 0.00034 -0.00004 0.00003 0.00001 -0.00002 -0.00003 -0.00000 -0.00002 0.00002 -0.00010 0.00012 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00003 -0.00002 0.00002 -0.00002 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00002 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00005 -0.00005 -0.00001 0.00002 -0.00001 -0.00000 -0.00011 0.00013 -0.00005 0.00008 -0.00001 -0.00004 -0.00022 -0.00020 -0.00012 0.00102 0.00102 0.00097 0.00112 0.00125 0.00116 0.00075 0.00080 0.00092 -0.00113 -0.00116 -0.00112 0.00342 0.00331 0.00332 0.00045 0.00031 0.00006 0.00013 0.00011 0.00018 0.00026 0.00024 -0.00041 -0.00046 -0.00055 -0.00061 0.00011 -0.00033 -0.00033 0.00016 0.00022 0.00037 0.00044 0.00014 0.00015 -0.00007 -0.00007 -0.00021 -0.00019 0.00001 0.00002 0.00009 0.00006 0.00009 0.00006 0.00002 0.00004 0.00001 0.00003 -0.00006 -0.00005 -0.00003 -0.00002 0.00000 -0.00000 -0.00002 -0.00002 4.01435 3.51116 3.68290 3.03991 3.04278 2.74740 2.74846 2.31954 2.59133 2.74449 2.64752 2.38070 2.63299 2.74760 2.65619 2.64535 2.05028 2.05709 2.65029 2.61863 2.04546 2.61614 2.04667 2.65565 2.04719 2.04738 2.06162 2.06267 2.05482 2.06218 2.06054 2.05482 1.79220 1.92069 1.86896 1.86486 2.06329 2.05353 1.66803 2.11641 2.12292 1.97949 2.19536 2.10487 2.10344 2.10447 2.06384 2.12287 2.09616 1.98634 1.92055 1.81853 1.90130 1.91563 1.91998 2.12034 2.19247 1.97037 2.12684 2.05907 2.09726 2.08399 2.08449 2.11469 2.08172 2.08075 2.12069 2.10270 2.09162 2.08887 2.10450 2.09043 2.08825 1.92390 1.92509 1.83927 1.92852 1.92476 1.92052 1.92798 1.91980 1.83845 1.92936 1.91911 1.92729 3.07703 0.81343 -0.95789 1.18131 -0.95815 -3.01586 1.19091 -0.98870 3.10293 -1.30925 0.85968 3.05841 1.07095 -1.06341 -3.13562 0.96607 -1.16853 3.03763 -3.01960 0.03243 1.17499 -2.95819 -0.85504 -1.88221 0.26779 2.37094 3.07558 -0.06232 -0.16151 2.98378 0.02646 -0.04895 3.08778 -3.10121 0.03651 0.06734 -3.07813 0.01412 -3.12251 3.12918 -0.00745 3.11572 -0.02061 0.00158 -3.13475 -3.12740 0.00764 0.00942 -3.13873 0.00223 -3.13827 3.13847 -0.00203 -0.00564 3.13614 -3.14052 0.00126 -0.00019 3.14122 3.14031 -0.00146 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000006 0.010835 0.001733 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.653889e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 533 A 514 A 514 822 533 82 82 1982.6350601103 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 -0.0396960575 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 3.339147 0.000000 2.124266 1.948988 0.000000 3.018085 3.057850 1.608615 0.000000 3.014535 3.050313 1.610167 2.383979 0.000000 4.073242 5.698218 3.778278 3.157200 3.186512 0.000000 2.782250 5.342543 3.526718 3.814335 3.087042 2.294713 0.000000 3.220637 5.840967 4.267852 4.928046 3.737205 3.569944 1.371259 0.000000 4.309037 6.516033 5.017905 5.718221 4.125876 4.053884 2.285174 1.259802 0.000000 4.817953 6.414549 4.672261 4.783833 3.434090 2.387327 2.379446 2.778770 2.446277 0.000000 1.858082 4.848211 3.114239 3.294203 3.382249 2.794848 1.452313 2.360633 3.538942 3.739820 0.000000 3.755280 5.664768 3.766954 3.669795 2.937176 1.227441 1.400986 2.467741 2.830901 1.453972 2.478593 0.000000 5.002482 6.774713 5.194202 5.670010 3.975837 3.609667 2.665214 2.305262 1.393285 1.405592 4.104243 2.454452 0.000000 5.984695 7.118536 5.454433 5.345025 4.073856 2.910388 3.691496 4.175920 3.717024 1.399868 4.948958 2.491717 2.430825 0.000000 6.285122 7.764798 6.335113 6.868184 4.969594 4.811703 4.065890 3.555392 2.396162 2.433880 5.499067 3.748059 1.402488 2.812380 0.000000 7.069740 8.045701 6.528123 6.581150 5.025920 4.290804 4.779483 4.955834 4.178042 2.405126 6.133577 3.749560 2.785153 1.385712 2.422990 0.000000 7.197795 8.338282 6.913241 7.252271 5.412904 5.073370 4.927891 4.706655 3.662435 2.785769 6.362311 4.238913 2.404659 2.422893 1.384394 1.405313 0.000000 3.565839 3.597114 2.669959 1.453890 3.800074 4.097608 4.781358 5.928151 6.867254 6.031018 3.896729 4.772838 6.934232 6.607177 8.194816 7.899390 8.609804 0.000000 3.646671 3.530000 2.676458 3.800580 1.454466 4.218792 3.593493 3.724612 3.774101 3.606465 4.173095 3.607385 3.675334 4.261518 4.386252 4.866654 4.921049 5.173410 0.000000 2.451680 4.992832 3.190233 2.822350 3.562997 2.346369 2.075832 3.270415 4.346521 3.973534 1.084955 2.541360 4.653727 4.981589 6.048345 6.282837 6.733474 3.224434 4.639122 0.000000 2.372623 5.638718 4.057654 4.275680 4.414828 3.645861 2.088785 2.556545 3.793667 4.428587 1.088564 3.270227 4.591602 5.702120 5.956034 6.828198 6.934542 4.667163 5.066659 1.780521 0.000000 6.202173 7.144118 5.463208 5.050496 4.196322 2.640396 4.078969 4.838906 4.591455 2.149509 5.135667 2.710539 3.407677 1.082412 3.894741 2.155024 3.411212 6.219356 4.678339 4.937984 5.954563 0.000000 6.703058 8.247628 6.941477 7.641430 5.650252 5.738155 4.662166 3.857748 2.600471 3.409386 6.040602 4.603569 2.150087 3.895319 1.083053 3.413895 2.157937 8.956417 4.876931 6.719305 6.373812 4.977621 0.000000 7.996338 8.735152 7.276782 7.206961 5.759019 4.977799 5.762612 6.021616 5.261175 3.388966 7.068794 4.629474 3.868428 2.141899 3.398736 1.083324 2.157848 8.502209 5.642391 7.119922 7.799249 2.484916 4.304664 0.000000 8.195940 9.207237 7.879809 8.265592 6.348192 6.140146 5.979259 5.658493 4.533762 3.869147 7.417062 5.322315 3.388903 3.398952 2.140090 2.157555 1.083429 9.642510 5.725986 7.812820 7.963234 4.301557 2.488460 2.477718 0.000000 4.065167 3.229675 2.949401 2.097823 4.231106 5.079009 5.655856 6.708764 7.627101 6.871456 4.764486 5.690497 7.718629 7.415059 8.933243 8.651905 9.340375 1.090961 5.499574 4.215054 5.514610 7.034685 9.662251 9.225914 10.342749 0.000000 3.119699 3.942107 2.946653 2.099150 4.204035 4.244034 4.554948 5.641383 6.709155 6.174365 3.414557 4.812016 6.965165 6.928982 8.298356 8.247049 8.855327 1.091508 5.503495 2.767731 3.987645 6.636234 8.993150 8.939878 9.913335 1.793160 0.000000 4.452882 4.564467 3.537591 2.033444 4.381776 4.042381 5.189885 6.451221 7.340005 6.197686 4.413712 4.945878 7.257053 6.604100 8.496632 7.926722 8.780637 1.087361 5.819518 3.547753 5.173915 6.057756 9.339371 8.433545 9.812683 1.787437 1.785237 0.000000 3.212076 3.746457 2.916663 4.234938 2.101559 4.516997 3.302544 3.101086 3.212893 3.761113 3.843898 3.711529 3.502545 4.686960 4.275635 5.268581 5.089960 5.502733 1.091260 4.535474 4.572920 5.245470 4.579246 6.161940 5.892253 5.864252 5.627154 6.245147 0.000000 4.253272 3.218247 2.995707 4.199404 2.094917 5.140549 4.641355 4.753255 4.787047 4.627815 5.075896 4.644473 4.686510 5.130106 5.244645 5.625098 5.677093 5.498830 1.090381 5.497316 5.968492 5.477037 5.665268 6.292158 6.375099 5.619157 5.930182 6.191839 1.792966 0.000000 4.451496 4.547275 3.539388 4.381854 2.033352 4.109129 3.701745 3.788148 3.522513 3.011063 4.594766 3.419172 3.068620 3.452539 3.561500 3.876029 3.924428 5.818895 1.087363 5.018987 5.483687 3.974139 4.140720 4.624895 4.697324 6.242168 6.195111 6.319526 1.784162 1.788551 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:1.9944,1.3443,.9989;3.5982,-1.5842,.9591;2.191,-.5611,.0806;2.3081,-.3123,-1.5043;.7176,-1.2084,.0289;-.5977,.774,-2.091;-.6139,1.5766,.0587;-1.1873,1.7482,1.2925;-2.2721,1.1752,1.5791;-2.3744,.1321,-.6313;.7057,2.1728,-.0524;-1.1453,.8193,-.9934;-2.8929,.3323,.6597;-3.0202,-.7348,-1.5207;-4.0638,-.3285,1.0591;-4.1727,-1.3894,-1.1165;-4.6934,-1.1855,.1728;3.476,.3321,-2.0826;.0817,-1.7528,1.2184;1.0111,2.1605,-1.0934;.6789,3.1969,.3157;-2.6079,-.8858,-2.51;-4.4513,-.161,2.0565;-4.6765,-2.0642,-1.798;-5.5955,-1.704,.4746;4.3707,-.2594,-1.8832;3.5884,1.3416,-1.6828;3.2825,.3742,-3.1518;.0496,-1.0033,2.0109;.6173,-2.6414,1.5537;-.9287,-2.0119,.9114; 0.5735838 0.1988812 0.1945173 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= 1.27D-06 NBF= 514 NBsUse= 513 1.00D-06 EigRej= 8.55D-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= 531 530 530 530 531 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1916.31743466275 -1916.31743466 1 1.911571292700e+03 -8.488919265352e+03 2.678426432452e+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= 3.04D+02 7.48D+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= 6.02D+01 1.01D+00. 93 vectors produced by pass 2 Test12= 3.68D-14 1.04D-09 XBig12= 6.11D-01 6.34D-02. 93 vectors produced by pass 3 Test12= 3.68D-14 1.04D-09 XBig12= 4.22D-03 6.07D-03. 93 vectors produced by pass 4 Test12= 3.68D-14 1.04D-09 XBig12= 2.27D-05 4.61D-04. 89 vectors produced by pass 5 Test12= 3.68D-14 1.04D-09 XBig12= 5.30D-08 1.86D-05. 41 vectors produced by pass 6 Test12= 3.68D-14 1.04D-09 XBig12= 8.88D-11 7.04D-07. 3 vectors produced by pass 7 Test12= 3.68D-14 1.04D-09 XBig12= 1.31D-13 2.89D-08. 3 vectors produced by pass 8 Test12= 3.68D-14 1.04D-09 XBig12= 1.75D-16 1.44D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 601 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 318.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 364.814 41.838 286.947 -10.923 14.808 302.527 382.464 43.875 319.707 -6.346 22.860 344.092 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT17939.800S 2024-09-20T05:02:34.000 -88.87362 -88.82208 -77.20211 -19.17190 -19.17157 -19.12228 -14.42254 -14.41841 -14.37920 -10.31049 -10.25701 -10.23681 -10.22763 -10.22682 -10.21310 -10.19821 -10.19707 -10.19646 -10.19592 -7.96020 -7.90996 -6.68441 -5.92392 -5.92017 -5.91417 -5.87430 -5.86667 -5.86649 -4.84639 -4.84631 -4.84446 -1.11477 -1.09383 -1.06350 -1.05032 -0.96186 -0.89055 -0.81488 -0.80764 -0.78696 -0.76394 -0.72214 -0.71378 -0.70195 -0.69761 -0.66042 -0.62922 -0.59284 -0.57731 -0.55200 -0.52632 -0.52455 -0.51380 -0.50231 -0.48934 -0.48165 -0.47167 -0.46507 -0.46183 -0.45356 -0.45127 -0.44706 -0.44311 -0.41967 -0.40846 -0.40332 -0.39228 -0.38419 -0.38287 -0.37047 -0.36814 -0.34969 -0.32933 -0.31565 -0.31380 -0.30780 -0.28553 -0.28308 -0.27732 -0.26669 -0.25863 -0.25664 -0.08868 -0.06991 -0.02301 -0.00856 -0.00812 0.00413 0.00718 0.01320 0.01761 0.02085 0.02367 0.03227 0.03461 0.03943 0.04336 0.04891 0.05309 0.05518 0.05996 0.06288 0.06511 0.06935 0.07572 0.07922 0.08271 0.08498 0.08675 0.09244 0.09335 0.10143 0.10577 0.10607 0.10914 0.11349 0.11864 0.12124 0.12739 0.13132 0.13271 0.13790 0.14306 0.14561 0.14920 0.15109 0.15362 0.15623 0.16143 0.16263 0.16364 0.17029 0.17499 0.17737 0.17900 0.18824 0.18990 0.19230 0.19760 0.19790 0.20255 0.20432 0.20603 0.21154 0.21705 0.21795 0.22061 0.22307 0.22586 0.23240 0.23527 0.23715 0.24253 0.24306 0.24737 0.25109 0.25725 0.25843 0.26191 0.26643 0.27136 0.27275 0.27591 0.27840 0.27971 0.28834 0.29276 0.29600 0.30318 0.30497 0.30924 0.31304 0.31492 0.31843 0.32629 0.33081 0.33482 0.33791 0.33978 0.34452 0.34854 0.35400 0.35954 0.36305 0.36556 0.36786 0.37613 0.38249 0.38958 0.39119 0.39894 0.40989 0.41472 0.42011 0.43057 0.43893 0.44922 0.46913 0.47511 0.48076 0.48384 0.49191 0.50011 0.51532 0.51881 0.52695 0.54084 0.54334 0.54736 0.56096 0.56438 0.56625 0.58122 0.58292 0.58642 0.60147 0.60808 0.61139 0.62064 0.62992 0.63705 0.64960 0.65261 0.66250 0.67054 0.68311 0.68695 0.69428 0.69800 0.70183 0.70912 0.71555 0.71860 0.72012 0.72975 0.73614 0.74226 0.74543 0.76250 0.77175 0.77204 0.78151 0.80533 0.80934 0.81984 0.82388 0.82803 0.83614 0.84824 0.85357 0.85478 0.85700 0.86789 0.87586 0.88082 0.88627 0.89143 0.90334 0.90732 0.91932 0.92300 0.93087 0.93643 0.95110 0.95293 0.96747 0.97577 0.98150 0.98173 0.99494 1.00627 1.01628 1.02674 1.04008 1.05431 1.06335 1.06974 1.07492 1.08489 1.08925 1.09449 1.09521 1.10273 1.13036 1.13495 1.15339 1.17633 1.18272 1.19336 1.20802 1.21760 1.23235 1.24198 1.26542 1.26744 1.28032 1.29148 1.29826 1.32155 1.35066 1.36375 1.36752 1.41234 1.42109 1.44121 1.44777 1.45711 1.46687 1.49301 1.49947 1.51971 1.52534 1.53248 1.54016 1.54686 1.55103 1.55866 1.56524 1.58080 1.58421 1.59237 1.61324 1.61703 1.62502 1.63920 1.64349 1.65521 1.66031 1.67648 1.68022 1.68900 1.69796 1.70658 1.71234 1.71993 1.73164 1.73479 1.74440 1.75038 1.75809 1.76817 1.77317 1.79251 1.81074 1.81605 1.83566 1.85832 1.87381 1.88651 1.89095 1.90938 1.91079 1.91531 1.91997 1.93306 1.95194 1.95616 1.95839 1.97147 1.97889 1.99491 2.00779 2.02207 2.03195 2.05037 2.06384 2.07950 2.08498 2.11415 2.15019 2.15712 2.16655 2.19621 2.20218 2.21861 2.25834 2.27747 2.30117 2.31376 2.34077 2.34781 2.40786 2.42028 2.42752 2.44839 2.46486 2.47009 2.47876 2.49116 2.50282 2.53012 2.53214 2.53997 2.55304 2.57762 2.59041 2.60303 2.60940 2.63284 2.65634 2.66427 2.69166 2.71176 2.73721 2.74193 2.74746 2.75669 2.76253 2.76967 2.77133 2.78651 2.79507 2.79805 2.81123 2.82137 2.85058 2.86053 2.86714 2.88281 2.90662 2.91665 2.92820 2.93286 2.94280 2.94968 2.98069 2.98363 2.98992 3.03079 3.05535 3.07938 3.08548 3.11855 3.17159 3.19030 3.20694 3.22701 3.28185 3.31963 3.34253 3.36369 3.39363 3.39953 3.43320 3.46226 3.53636 3.54314 3.60975 3.63474 3.68637 3.77103 3.79209 3.79711 3.80220 3.81259 3.83627 3.85626 3.92423 3.94814 4.00057 4.01267 4.01928 4.03284 4.04596 4.07602 4.16307 4.20475 4.31597 4.58269 4.82755 4.85771 4.91956 5.05096 5.08528 5.09501 5.10553 5.18775 5.24583 5.43432 5.49482 5.67132 5.84002 7.15446 7.93191 7.96707 13.90622 13.96298 14.02290 17.34075 17.35659 17.35968 17.43215 17.46983 17.50874 23.60663 23.84075 23.89285 23.91380 23.92533 23.93762 23.95363 24.03153 24.08786 24.17297 35.43095 35.49228 35.68407 49.88113 49.91240 50.05982 163.28141 189.12499 189.16117 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 0.292081 -0.205322 -0.320839 -0.090938 -0.085229 -0.371361 0.305554 -0.214755 0.077260 1.621255 -0.523608 -0.397456 -0.646224 -0.518222 -0.199229 -0.187864 -0.196406 -0.357335 -0.467559 0.268086 0.260400 0.178733 0.179659 0.182179 0.182888 0.202923 0.200787 0.198768 0.205181 0.211109 0.215486 -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 0.292081 -0.205322 -0.320839 -0.090938 -0.085229 -0.371361 0.305554 -0.214755 0.077260 1.621255 0.004878 -0.397456 -0.646224 -0.339489 -0.019570 -0.005685 -0.013518 0.245143 0.164217 -0.00000 -2.36333687e+00 1.63325835e-01 -5.64365292e-01 3.64814237e+02 4.18383719e+01 2.86946951e+02 -1.09231836e+01 1.48084812e+01 3.02526505e+02 -18.3287 -7.3816 0.0008 0.0020 0.0021 6.8732 23.1368 35.9524 58.7613 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 18.1423 35.8602 58.4883 76.4173 87.4805 98.0154 109.5363 120.1915 127.1613 135.7224 168.0893 176.3192 191.5902 225.2301 240.9858 258.0839 281.7236 327.4525 351.2841 374.9636 384.7246 410.2819 432.0285 452.1123 463.4714 488.1178 507.7568 563.4062 598.8269 613.6498 634.5832 667.8267 697.7709 714.3893 766.0929 780.1932 784.4299 787.9462 798.8852 872.1210 897.7676 907.5506 987.0025 991.3517 995.0280 1025.2908 1049.4915 1053.1094 1059.4818 1131.5971 1168.2783 1171.3159 1177.1481 1187.6715 1191.8777 1202.6634 1241.6693 1283.6628 1313.5405 1319.9620 1335.1531 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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 -1916.3174347 6.263E-9 1.176E-5 0.224384 0.2435825 -1916.0738522 -1916.072908 -1916.142245 2.2808227,-10.3436334,8.0628108,0.8773143,19.7584079,1.2204217 C01 [X(C10H12N3O3P1S2)] 2.425352 0.2188829 -0.0174028 -0.6874559 0.1664697 0.0921903 0.1648543 -0.3752796 -0.1614346 0.2963036 -0.2432613 -0.5823548 -1.3475595 0.0391184 0.4918478 0.1458767 -0.5734239 -0.0612607 0.620858 -0.0324627 -0.9527462 3.2463823 -0.02569 -0.3913332 -0.5051664 2.4870871 0.0668179 -0.7214714 0.0017021 2.9452219 -1.0926161 0.0728435 -0.1717967 0.3531756 -1.5429522 0.6464079 -0.2598233 0.7002064 -1.6590148 -1.723323 0.0146905 -0.7582845 0.0849064 -0.9170143 0.080956 -0.4539263 0.1384607 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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:-1.9432,-1.403,-.9688;-3.826,.2358,1.2492;-2.2007,.3644,.1812;-2.0489,1.6098,-.8255;-.8142,.6215,.9584;1.0114,1.3393,-1.5528;.7871,-.915,-1.1875;1.1819,-2.1066,-.6354;2.1431,-2.1476,.1778;2.4674,.2712,.0089;-.429,-1.0183,-1.9746;1.3879,.3306,-.9634;2.8026,-.9797,.5553;3.1443,1.4235,.4257;3.822,-1.08,1.5133;4.1456,1.3175,1.3776;4.4835,.066,1.9203;-3.04,1.8718,-1.8564;-.4279,-.175,2.1124;-.5726,-.0937,-2.5237;-.3492,-1.8543,-2.6672;2.8731,2.3821,.0024;4.0694,-2.0519,1.9222;4.672,2.205,1.7075;5.2689,-.0015,2.6636;-4.0126,2.069,-1.4032;-3.1033,1.0269,-2.5445;-2.6833,2.7544,-2.3819;-.4364,-1.2373,1.8631;-1.0999,.0275,2.9469;.5839,.1413,2.3545; 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:-1.9432,-1.403,-.9688;-3.826,.2358,1.2492;-2.2007,.3644,.1812;-2.0489,1.6098,-.8255;-.8142,.6215,.9584;1.0114,1.3393,-1.5528;.7871,-.915,-1.1875;1.1819,-2.1066,-.6354;2.1431,-2.1476,.1778;2.4674,.2712,.0089;-.429,-1.0183,-1.9746;1.3879,.3306,-.9634;2.8026,-.9797,.5553;3.1443,1.4235,.4257;3.822,-1.08,1.5133;4.1456,1.3175,1.3777;4.4835,.066,1.9203;-3.04,1.8718,-1.8564;-.4279,-.175,2.1124;-.5726,-.0937,-2.5237;-.3492,-1.8543,-2.6672;2.8731,2.3821,.0024;4.0694,-2.0519,1.9222;4.6719,2.205,1.7075;5.2689,-.0015,2.6636;-4.0126,2.069,-1.4032;-3.1033,1.0269,-2.5445;-2.6833,2.7544,-2.3819;-.4364,-1.2373,1.8631;-1.0999,.0275,2.9469;.5839,.1413,2.3545; 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 CONF46 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 1982.6350601103 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 -0.0396960575 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.339147 0.000000 2.124266 1.948988 0.000000 3.018085 3.057850 1.608615 0.000000 3.014535 3.050313 1.610167 2.383979 0.000000 4.073242 5.698218 3.778278 3.157200 3.186512 0.000000 2.782250 5.342543 3.526718 3.814335 3.087042 2.294713 0.000000 3.220637 5.840967 4.267852 4.928046 3.737205 3.569944 1.371259 0.000000 4.309037 6.516033 5.017905 5.718221 4.125876 4.053884 2.285174 1.259802 0.000000 4.817953 6.414549 4.672261 4.783833 3.434090 2.387327 2.379446 2.778770 2.446277 0.000000 1.858082 4.848211 3.114239 3.294203 3.382249 2.794848 1.452313 2.360633 3.538942 3.739820 0.000000 3.755280 5.664768 3.766954 3.669795 2.937176 1.227441 1.400986 2.467741 2.830901 1.453972 2.478593 0.000000 5.002482 6.774713 5.194202 5.670010 3.975837 3.609667 2.665214 2.305262 1.393285 1.405592 4.104243 2.454452 0.000000 5.984695 7.118536 5.454433 5.345025 4.073856 2.910388 3.691496 4.175920 3.717024 1.399868 4.948958 2.491717 2.430825 0.000000 6.285122 7.764798 6.335113 6.868184 4.969594 4.811703 4.065890 3.555392 2.396162 2.433880 5.499067 3.748059 1.402488 2.812380 0.000000 7.069740 8.045701 6.528123 6.581150 5.025920 4.290804 4.779483 4.955834 4.178042 2.405126 6.133577 3.749560 2.785153 1.385712 2.422990 0.000000 7.197795 8.338282 6.913241 7.252271 5.412904 5.073370 4.927891 4.706655 3.662435 2.785769 6.362311 4.238913 2.404659 2.422893 1.384394 1.405313 0.000000 3.565839 3.597114 2.669959 1.453890 3.800074 4.097608 4.781358 5.928151 6.867254 6.031018 3.896729 4.772838 6.934232 6.607177 8.194816 7.899390 8.609804 0.000000 3.646671 3.530000 2.676458 3.800580 1.454466 4.218792 3.593493 3.724612 3.774101 3.606465 4.173095 3.607385 3.675334 4.261518 4.386252 4.866654 4.921049 5.173410 0.000000 2.451680 4.992832 3.190233 2.822350 3.562997 2.346369 2.075832 3.270415 4.346521 3.973534 1.084955 2.541360 4.653727 4.981589 6.048345 6.282837 6.733474 3.224434 4.639122 0.000000 2.372623 5.638718 4.057654 4.275680 4.414828 3.645861 2.088785 2.556545 3.793667 4.428587 1.088564 3.270227 4.591602 5.702120 5.956034 6.828198 6.934542 4.667163 5.066659 1.780521 0.000000 6.202173 7.144118 5.463208 5.050496 4.196322 2.640396 4.078969 4.838906 4.591455 2.149509 5.135667 2.710539 3.407677 1.082412 3.894741 2.155024 3.411212 6.219356 4.678339 4.937984 5.954563 0.000000 6.703058 8.247628 6.941477 7.641430 5.650252 5.738155 4.662166 3.857748 2.600471 3.409386 6.040602 4.603569 2.150087 3.895319 1.083053 3.413895 2.157937 8.956417 4.876931 6.719305 6.373812 4.977621 0.000000 7.996338 8.735152 7.276782 7.206961 5.759019 4.977799 5.762612 6.021616 5.261175 3.388966 7.068794 4.629474 3.868428 2.141899 3.398736 1.083324 2.157848 8.502209 5.642391 7.119922 7.799249 2.484916 4.304664 0.000000 8.195940 9.207237 7.879809 8.265592 6.348192 6.140146 5.979259 5.658493 4.533762 3.869147 7.417062 5.322315 3.388903 3.398952 2.140090 2.157555 1.083429 9.642510 5.725986 7.812820 7.963234 4.301557 2.488460 2.477718 0.000000 4.065167 3.229675 2.949401 2.097823 4.231106 5.079009 5.655856 6.708764 7.627101 6.871456 4.764486 5.690497 7.718629 7.415059 8.933243 8.651905 9.340375 1.090961 5.499574 4.215054 5.514610 7.034685 9.662251 9.225914 10.342749 0.000000 3.119699 3.942107 2.946653 2.099150 4.204035 4.244034 4.554948 5.641383 6.709155 6.174365 3.414557 4.812016 6.965165 6.928982 8.298356 8.247049 8.855327 1.091508 5.503495 2.767731 3.987645 6.636234 8.993150 8.939878 9.913335 1.793160 0.000000 4.452882 4.564467 3.537591 2.033444 4.381776 4.042381 5.189885 6.451221 7.340005 6.197686 4.413712 4.945878 7.257053 6.604100 8.496632 7.926722 8.780637 1.087361 5.819518 3.547753 5.173915 6.057756 9.339371 8.433545 9.812683 1.787437 1.785237 0.000000 3.212076 3.746457 2.916663 4.234938 2.101559 4.516997 3.302544 3.101086 3.212893 3.761113 3.843898 3.711529 3.502545 4.686960 4.275635 5.268581 5.089960 5.502733 1.091260 4.535474 4.572920 5.245470 4.579246 6.161940 5.892253 5.864252 5.627154 6.245147 0.000000 4.253272 3.218247 2.995707 4.199404 2.094917 5.140549 4.641355 4.753255 4.787047 4.627815 5.075896 4.644473 4.686510 5.130106 5.244645 5.625098 5.677093 5.498830 1.090381 5.497316 5.968492 5.477037 5.665268 6.292158 6.375099 5.619157 5.930182 6.191839 1.792966 0.000000 4.451496 4.547275 3.539388 4.381854 2.033352 4.109129 3.701745 3.788148 3.522513 3.011063 4.594766 3.419172 3.068620 3.452539 3.561500 3.876029 3.924428 5.818895 1.087363 5.018987 5.483687 3.974139 4.140720 4.624895 4.697324 6.242168 6.195111 6.319526 1.784162 1.788551 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:1.9944,1.3443,.9989;3.5982,-1.5842,.9591;2.191,-.5611,.0806;2.3081,-.3123,-1.5043;.7176,-1.2084,.0289;-.5977,.774,-2.091;-.6139,1.5766,.0587;-1.1873,1.7482,1.2925;-2.2721,1.1752,1.5791;-2.3744,.1321,-.6313;.7057,2.1728,-.0524;-1.1453,.8193,-.9934;-2.8929,.3323,.6597;-3.0202,-.7348,-1.5207;-4.0638,-.3285,1.0591;-4.1727,-1.3894,-1.1165;-4.6934,-1.1855,.1728;3.476,.3321,-2.0826;.0817,-1.7528,1.2184;1.0111,2.1605,-1.0934;.6789,3.1969,.3157;-2.6079,-.8858,-2.51;-4.4513,-.161,2.0565;-4.6765,-2.0642,-1.798;-5.5955,-1.704,.4746;4.3707,-.2594,-1.8832;3.5884,1.3416,-1.6828;3.2825,.3742,-3.1518;.0496,-1.0033,2.0109;.6173,-2.6414,1.5537;-.9287,-2.0119,.9114; 0.5735838 0.1988812 0.1945173 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= 1.27D-06 NBF= 514 NBsUse= 513 1.00D-06 EigRej= 8.55D-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= 531 530 530 530 531 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1916.31743466267 -1916.31743466276 -0.000000000088 -1916.31743466 2 1.911571292401e+03 -8.488919261746e+03 2.678426429145e+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. PT301.300S 2024-09-20T05:03:13.000 -88.87362 -88.82208 -77.20211 -19.17190 -19.17157 -19.12228 -14.42254 -14.41841 -14.37920 -10.31049 -10.25701 -10.23681 -10.22763 -10.22682 -10.21310 -10.19821 -10.19707 -10.19646 -10.19592 -7.96020 -7.90996 -6.68441 -5.92392 -5.92017 -5.91417 -5.87430 -5.86667 -5.86649 -4.84639 -4.84631 -4.84446 -1.11477 -1.09383 -1.06350 -1.05032 -0.96186 -0.89055 -0.81488 -0.80764 -0.78696 -0.76394 -0.72214 -0.71378 -0.70195 -0.69761 -0.66042 -0.62922 -0.59284 -0.57731 -0.55200 -0.52632 -0.52455 -0.51380 -0.50231 -0.48934 -0.48165 -0.47167 -0.46507 -0.46183 -0.45356 -0.45127 -0.44706 -0.44311 -0.41967 -0.40846 -0.40332 -0.39228 -0.38419 -0.38287 -0.37047 -0.36814 -0.34969 -0.32933 -0.31565 -0.31380 -0.30780 -0.28553 -0.28308 -0.27732 -0.26669 -0.25863 -0.25664 -0.08868 -0.06991 -0.02301 -0.00856 -0.00812 0.00413 0.00718 0.01320 0.01761 0.02085 0.02367 0.03227 0.03461 0.03943 0.04336 0.04891 0.05309 0.05518 0.05996 0.06288 0.06511 0.06935 0.07572 0.07922 0.08271 0.08498 0.08675 0.09244 0.09335 0.10143 0.10577 0.10607 0.10914 0.11349 0.11864 0.12124 0.12739 0.13132 0.13271 0.13790 0.14306 0.14561 0.14920 0.15109 0.15362 0.15623 0.16143 0.16263 0.16364 0.17029 0.17499 0.17737 0.17900 0.18824 0.18990 0.19230 0.19760 0.19790 0.20255 0.20432 0.20603 0.21154 0.21705 0.21795 0.22061 0.22307 0.22586 0.23240 0.23527 0.23715 0.24253 0.24306 0.24737 0.25109 0.25725 0.25843 0.26191 0.26643 0.27136 0.27275 0.27591 0.27840 0.27971 0.28834 0.29276 0.29600 0.30318 0.30497 0.30924 0.31304 0.31492 0.31843 0.32629 0.33081 0.33482 0.33791 0.33978 0.34452 0.34854 0.35400 0.35954 0.36305 0.36556 0.36786 0.37613 0.38249 0.38958 0.39119 0.39894 0.40989 0.41472 0.42011 0.43057 0.43893 0.44922 0.46913 0.47511 0.48076 0.48384 0.49191 0.50011 0.51532 0.51881 0.52695 0.54084 0.54334 0.54736 0.56096 0.56438 0.56625 0.58122 0.58292 0.58642 0.60147 0.60808 0.61139 0.62064 0.62992 0.63705 0.64960 0.65261 0.66250 0.67054 0.68311 0.68695 0.69428 0.69800 0.70183 0.70912 0.71555 0.71860 0.72012 0.72975 0.73614 0.74226 0.74543 0.76250 0.77175 0.77204 0.78151 0.80533 0.80934 0.81984 0.82388 0.82803 0.83614 0.84824 0.85357 0.85478 0.85700 0.86789 0.87586 0.88082 0.88627 0.89143 0.90334 0.90732 0.91932 0.92300 0.93087 0.93643 0.95110 0.95293 0.96747 0.97577 0.98150 0.98173 0.99494 1.00627 1.01628 1.02674 1.04008 1.05431 1.06335 1.06974 1.07492 1.08489 1.08925 1.09449 1.09521 1.10273 1.13036 1.13495 1.15339 1.17633 1.18272 1.19336 1.20802 1.21760 1.23235 1.24198 1.26542 1.26744 1.28032 1.29148 1.29826 1.32155 1.35066 1.36375 1.36752 1.41234 1.42109 1.44121 1.44777 1.45711 1.46687 1.49301 1.49947 1.51971 1.52534 1.53248 1.54016 1.54686 1.55103 1.55866 1.56524 1.58080 1.58421 1.59237 1.61324 1.61703 1.62502 1.63920 1.64349 1.65521 1.66031 1.67648 1.68022 1.68900 1.69796 1.70658 1.71234 1.71993 1.73164 1.73479 1.74440 1.75038 1.75809 1.76817 1.77317 1.79251 1.81074 1.81605 1.83566 1.85832 1.87381 1.88651 1.89095 1.90938 1.91079 1.91531 1.91997 1.93306 1.95194 1.95616 1.95839 1.97147 1.97889 1.99491 2.00779 2.02207 2.03195 2.05037 2.06384 2.07950 2.08498 2.11415 2.15019 2.15712 2.16655 2.19621 2.20218 2.21861 2.25834 2.27747 2.30117 2.31376 2.34077 2.34781 2.40786 2.42028 2.42752 2.44839 2.46486 2.47009 2.47876 2.49116 2.50282 2.53012 2.53214 2.53997 2.55304 2.57762 2.59041 2.60303 2.60940 2.63284 2.65634 2.66427 2.69166 2.71176 2.73721 2.74193 2.74746 2.75669 2.76253 2.76967 2.77133 2.78651 2.79507 2.79805 2.81123 2.82137 2.85058 2.86053 2.86714 2.88281 2.90662 2.91665 2.92820 2.93286 2.94280 2.94968 2.98069 2.98363 2.98992 3.03079 3.05535 3.07938 3.08548 3.11855 3.17159 3.19030 3.20694 3.22701 3.28185 3.31963 3.34253 3.36369 3.39363 3.39953 3.43320 3.46226 3.53636 3.54314 3.60975 3.63474 3.68637 3.77103 3.79209 3.79711 3.80220 3.81259 3.83627 3.85626 3.92423 3.94814 4.00057 4.01267 4.01928 4.03284 4.04596 4.07602 4.16307 4.20475 4.31597 4.58269 4.82755 4.85771 4.91956 5.05096 5.08528 5.09501 5.10553 5.18775 5.24583 5.43432 5.49482 5.67132 5.84002 7.15446 7.93191 7.96707 13.90622 13.96298 14.02290 17.34075 17.35659 17.35968 17.43215 17.46983 17.50874 23.60663 23.84075 23.89285 23.91380 23.92533 23.93762 23.95363 24.03153 24.08786 24.17297 35.43095 35.49228 35.68407 49.88113 49.91240 50.05982 163.28141 189.12499 189.16117 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 0.292081 -0.205322 -0.320839 -0.090937 -0.085228 -0.371362 0.305554 -0.214755 0.077260 1.621255 -0.523608 -0.397456 -0.646224 -0.518222 -0.199229 -0.187864 -0.196406 -0.357335 -0.467559 0.268086 0.260400 0.178733 0.179659 0.182179 0.182888 0.202923 0.200787 0.198768 0.205181 0.211109 0.215486 -0.00000 -6.0070 0.4151 -1.4345 6.1898 -116.4023 -127.2963 -140.7860 24.2974 -10.2970 -5.0051 11.7593 0.8652 -12.6245 24.2974 -10.2970 -5.0051 -134.5039 24.5615 -24.3341 -13.3074 -21.3617 -61.5094 10.9318 -21.2738 -13.9126 -3.9359 -5210.6604 -1291.7461 -1243.2739 389.7755 -248.7659 86.5648 -19.6154 -69.2497 -7.4828 -1165.4571 -1062.1054 -443.3933 9.1831 13.9226 71.7389 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CABRERA ALCAMI 2024-09-20T00:00:00.000 0 Wavefunction Azinphos-methylCONF46 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1916.3174347 RMSD=6.627e-09 Dipole=2.4253513,0.218882,-0.0174033 Quadrupole=2.2808185,-10.3436316,8.0628131,0.8773146,19.7584049,1.2204247 PG=C01 [X(C10H12N3O3P1S2)] 0 -1.9432466419 -1.4029983524 -0.9688054618 0 -3.8259835596 0.2357612985 1.249227445 0 -2.2007479788 0.3643789481 0.1812287018 0 -2.0489023704 1.6098293034 -0.825468864 0 -0.8141741959 0.6215150926 0.9583583681 0 1.0114477387 1.3392751872 -1.5527730544 0 0.7871370762 -0.9150431587 -1.1874788075 0 1.1818645173 -2.1065746124 -0.6353977694 0 2.1431431788 -2.1475865797 0.1778435791 0 2.4674032894 0.2712096925 0.0088790824 0 -0.4290086095 -1.018336976 -1.9745825475 0 1.3879413065 0.3305776725 -0.963372172 0 2.8025758659 -0.979709735 0.5552753956 0 3.1442847776 1.4234856007 0.4256796864 0 3.8219693951 -1.07998649 1.5132704811 0 4.1456376071 1.3174549744 1.3776496085 0 4.483512397 0.0659634478 1.9203416676 0 -3.0400462355 1.8718208453 -1.8563867231 0 -0.4278802521 -0.17498919 2.1124071126 0 -0.5726008833 -0.0937125612 -2.523744275 0 -0.3491676204 -1.8543241685 -2.6672031946 0 2.8730611948 2.3820832223 0.0024246795 0 4.0694087736 -2.0518674306 1.9222019978 0 4.6719504502 2.2050091897 1.7075498146 0 5.2688710295 -0.0015002631 2.6636303628 0 -4.0126469959 2.0689559742 -1.4031967349 0 -3.1032565286 1.0268630549 -2.5444561418 0 -2.6832634975 2.7543636607 -2.3819143099 0 -0.4364262768 -1.2373465106 1.8630638549 0 -1.0998665025 0.0275275143 2.9468841822 0 0.5839040824 0.14128583 2.3545236922 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:-1.9432,-1.403,-.9688;-3.826,.2358,1.2492;-2.2007,.3644,.1812;-2.0489,1.6098,-.8255;-.8142,.6215,.9584;1.0114,1.3393,-1.5528;.7871,-.915,-1.1875;1.1819,-2.1066,-.6354;2.1431,-2.1476,.1778;2.4674,.2712,.0089;-.429,-1.0183,-1.9746;1.3879,.3306,-.9634;2.8026,-.9797,.5553;3.1443,1.4235,.4257;3.822,-1.08,1.5133;4.1456,1.3175,1.3777;4.4835,.066,1.9203;-3.04,1.8718,-1.8564;-.4279,-.175,2.1124;-.5726,-.0937,-2.5237;-.3492,-1.8543,-2.6672;2.8731,2.3821,.0024;4.0694,-2.0519,1.9222;4.6719,2.205,1.7075;5.2689,-.0015,2.6636;-4.0126,2.069,-1.4032;-3.1033,1.0269,-2.5445;-2.6833,2.7544,-2.3819;-.4364,-1.2373,1.8631;-1.0999,.0275,2.9469;.5839,.1413,2.3545; 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 CONF46 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 1982.6350601103 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 -0.0396960575 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.339147 0.000000 2.124266 1.948988 0.000000 3.018085 3.057850 1.608615 0.000000 3.014535 3.050313 1.610167 2.383979 0.000000 4.073242 5.698218 3.778278 3.157200 3.186512 0.000000 2.782250 5.342543 3.526718 3.814335 3.087042 2.294713 0.000000 3.220637 5.840967 4.267852 4.928046 3.737205 3.569944 1.371259 0.000000 4.309037 6.516033 5.017905 5.718221 4.125876 4.053884 2.285174 1.259802 0.000000 4.817953 6.414549 4.672261 4.783833 3.434090 2.387327 2.379446 2.778770 2.446277 0.000000 1.858082 4.848211 3.114239 3.294203 3.382249 2.794848 1.452313 2.360633 3.538942 3.739820 0.000000 3.755280 5.664768 3.766954 3.669795 2.937176 1.227441 1.400986 2.467741 2.830901 1.453972 2.478593 0.000000 5.002482 6.774713 5.194202 5.670010 3.975837 3.609667 2.665214 2.305262 1.393285 1.405592 4.104243 2.454452 0.000000 5.984695 7.118536 5.454433 5.345025 4.073856 2.910388 3.691496 4.175920 3.717024 1.399868 4.948958 2.491717 2.430825 0.000000 6.285122 7.764798 6.335113 6.868184 4.969594 4.811703 4.065890 3.555392 2.396162 2.433880 5.499067 3.748059 1.402488 2.812380 0.000000 7.069740 8.045701 6.528123 6.581150 5.025920 4.290804 4.779483 4.955834 4.178042 2.405126 6.133577 3.749560 2.785153 1.385712 2.422990 0.000000 7.197795 8.338282 6.913241 7.252271 5.412904 5.073370 4.927891 4.706655 3.662435 2.785769 6.362311 4.238913 2.404659 2.422893 1.384394 1.405313 0.000000 3.565839 3.597114 2.669959 1.453890 3.800074 4.097608 4.781358 5.928151 6.867254 6.031018 3.896729 4.772838 6.934232 6.607177 8.194816 7.899390 8.609804 0.000000 3.646671 3.530000 2.676458 3.800580 1.454466 4.218792 3.593493 3.724612 3.774101 3.606465 4.173095 3.607385 3.675334 4.261518 4.386252 4.866654 4.921049 5.173410 0.000000 2.451680 4.992832 3.190233 2.822350 3.562997 2.346369 2.075832 3.270415 4.346521 3.973534 1.084955 2.541360 4.653727 4.981589 6.048345 6.282837 6.733474 3.224434 4.639122 0.000000 2.372623 5.638718 4.057654 4.275680 4.414828 3.645861 2.088785 2.556545 3.793667 4.428587 1.088564 3.270227 4.591602 5.702120 5.956034 6.828198 6.934542 4.667163 5.066659 1.780521 0.000000 6.202173 7.144118 5.463208 5.050496 4.196322 2.640396 4.078969 4.838906 4.591455 2.149509 5.135667 2.710539 3.407677 1.082412 3.894741 2.155024 3.411212 6.219356 4.678339 4.937984 5.954563 0.000000 6.703058 8.247628 6.941477 7.641430 5.650252 5.738155 4.662166 3.857748 2.600471 3.409386 6.040602 4.603569 2.150087 3.895319 1.083053 3.413895 2.157937 8.956417 4.876931 6.719305 6.373812 4.977621 0.000000 7.996338 8.735152 7.276782 7.206961 5.759019 4.977799 5.762612 6.021616 5.261175 3.388966 7.068794 4.629474 3.868428 2.141899 3.398736 1.083324 2.157848 8.502209 5.642391 7.119922 7.799249 2.484916 4.304664 0.000000 8.195940 9.207237 7.879809 8.265592 6.348192 6.140146 5.979259 5.658493 4.533762 3.869147 7.417062 5.322315 3.388903 3.398952 2.140090 2.157555 1.083429 9.642510 5.725986 7.812820 7.963234 4.301557 2.488460 2.477718 0.000000 4.065167 3.229675 2.949401 2.097823 4.231106 5.079009 5.655856 6.708764 7.627101 6.871456 4.764486 5.690497 7.718629 7.415059 8.933243 8.651905 9.340375 1.090961 5.499574 4.215054 5.514610 7.034685 9.662251 9.225914 10.342749 0.000000 3.119699 3.942107 2.946653 2.099150 4.204035 4.244034 4.554948 5.641383 6.709155 6.174365 3.414557 4.812016 6.965165 6.928982 8.298356 8.247049 8.855327 1.091508 5.503495 2.767731 3.987645 6.636234 8.993150 8.939878 9.913335 1.793160 0.000000 4.452882 4.564467 3.537591 2.033444 4.381776 4.042381 5.189885 6.451221 7.340005 6.197686 4.413712 4.945878 7.257053 6.604100 8.496632 7.926722 8.780637 1.087361 5.819518 3.547753 5.173915 6.057756 9.339371 8.433545 9.812683 1.787437 1.785237 0.000000 3.212076 3.746457 2.916663 4.234938 2.101559 4.516997 3.302544 3.101086 3.212893 3.761113 3.843898 3.711529 3.502545 4.686960 4.275635 5.268581 5.089960 5.502733 1.091260 4.535474 4.572920 5.245470 4.579246 6.161940 5.892253 5.864252 5.627154 6.245147 0.000000 4.253272 3.218247 2.995707 4.199404 2.094917 5.140549 4.641355 4.753255 4.787047 4.627815 5.075896 4.644473 4.686510 5.130106 5.244645 5.625098 5.677093 5.498830 1.090381 5.497316 5.968492 5.477037 5.665268 6.292158 6.375099 5.619157 5.930182 6.191839 1.792966 0.000000 4.451496 4.547275 3.539388 4.381854 2.033352 4.109129 3.701745 3.788148 3.522513 3.011063 4.594766 3.419172 3.068620 3.452539 3.561500 3.876029 3.924428 5.818895 1.087363 5.018987 5.483687 3.974139 4.140720 4.624895 4.697324 6.242168 6.195111 6.319526 1.784162 1.788551 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:1.9944,1.3443,.9989;3.5982,-1.5842,.9591;2.191,-.5611,.0806;2.3081,-.3123,-1.5043;.7176,-1.2084,.0289;-.5977,.774,-2.091;-.6139,1.5766,.0587;-1.1873,1.7482,1.2925;-2.2721,1.1752,1.5791;-2.3744,.1321,-.6313;.7057,2.1728,-.0524;-1.1453,.8193,-.9934;-2.8929,.3323,.6597;-3.0202,-.7348,-1.5207;-4.0638,-.3285,1.0591;-4.1727,-1.3894,-1.1165;-4.6934,-1.1855,.1728;3.476,.3321,-2.0826;.0817,-1.7528,1.2184;1.0111,2.1605,-1.0934;.6789,3.1969,.3157;-2.6079,-.8858,-2.51;-4.4513,-.161,2.0565;-4.6765,-2.0642,-1.798;-5.5955,-1.704,.4746;4.3707,-.2594,-1.8832;3.5884,1.3416,-1.6828;3.2825,.3742,-3.1518;.0496,-1.0033,2.0109;.6173,-2.6414,1.5537;-.9287,-2.0119,.9114; 0.5735838 0.1988812 0.1945173 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= 1.27D-06 NBF= 514 NBsUse= 513 1.00D-06 EigRej= 8.55D-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= 531 530 530 530 531 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1916.31743466268 -1916.31743466267 0.000000000005 -1916.31743466 2 1.911571292401e+03 -8.488919261746e+03 2.678426429145e+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 3.8745 320.00 0.0041 0.000 79 83 0.60566 82 83 -0.33523 -1916.17504897 2 Singlet-A 4.0233 308.16 0.0101 0.000 77 83 -0.12876 79 83 0.33515 81 83 -0.10331 82 83 0.59433 3 Singlet-A 4.0995 302.44 0.0974 0.000 81 83 0.68387 82 83 0.11273 4 Singlet-A 4.3295 286.37 0.1088 0.000 78 83 0.11612 78 84 -0.14314 80 83 0.65453 5 Singlet-A 4.4203 280.49 0.0086 0.000 78 83 0.51171 80 83 -0.13041 80 84 0.31309 81 84 0.29439 82 84 0.16061 6 Singlet-A 4.5474 272.65 0.0065 0.000 76 84 0.10165 77 84 -0.18820 79 84 0.52856 81 84 -0.22095 82 84 0.32290 7 Singlet-A 4.5645 271.63 0.0385 0.000 79 84 -0.38810 81 84 -0.17356 82 84 0.54454 8 Singlet-A 4.6566 266.25 0.0023 0.000 76 83 -0.10128 77 83 0.63250 81 84 -0.22717 82 83 0.10036 9 Singlet-A 4.6897 264.37 0.0277 0.000 77 83 0.22400 78 83 -0.21931 79 84 0.12161 80 84 -0.22465 81 84 0.51473 82 84 0.22999 10 Singlet-A 4.8872 253.69 0.0622 0.000 76 83 -0.23100 78 83 -0.34001 78 84 0.11332 80 84 0.53328 PT7534.600S 2024-09-20T05:19:00.000 -88.87362 -88.82208 -77.20211 -19.17190 -19.17157 -19.12228 -14.42254 -14.41841 -14.37920 -10.31049 -10.25701 -10.23681 -10.22763 -10.22682 -10.21310 -10.19821 -10.19707 -10.19646 -10.19592 -7.96020 -7.90996 -6.68441 -5.92392 -5.92017 -5.91417 -5.87430 -5.86667 -5.86649 -4.84639 -4.84631 -4.84446 -1.11477 -1.09383 -1.06350 -1.05032 -0.96186 -0.89055 -0.81488 -0.80764 -0.78696 -0.76394 -0.72214 -0.71378 -0.70195 -0.69761 -0.66042 -0.62922 -0.59284 -0.57731 -0.55200 -0.52632 -0.52455 -0.51380 -0.50231 -0.48934 -0.48165 -0.47167 -0.46507 -0.46183 -0.45356 -0.45127 -0.44706 -0.44311 -0.41967 -0.40846 -0.40332 -0.39228 -0.38419 -0.38287 -0.37047 -0.36814 -0.34969 -0.32933 -0.31565 -0.31380 -0.30780 -0.28553 -0.28308 -0.27732 -0.26669 -0.25863 -0.25664 -0.08868 -0.06991 -0.02301 -0.00856 -0.00812 0.00413 0.00718 0.01320 0.01761 0.02085 0.02367 0.03227 0.03461 0.03943 0.04336 0.04891 0.05309 0.05518 0.05996 0.06288 0.06511 0.06935 0.07572 0.07922 0.08271 0.08498 0.08675 0.09244 0.09335 0.10143 0.10577 0.10607 0.10914 0.11349 0.11864 0.12124 0.12739 0.13132 0.13271 0.13790 0.14306 0.14561 0.14920 0.15109 0.15362 0.15623 0.16143 0.16263 0.16364 0.17029 0.17499 0.17737 0.17900 0.18824 0.18990 0.19230 0.19760 0.19790 0.20255 0.20432 0.20603 0.21154 0.21705 0.21795 0.22061 0.22307 0.22586 0.23240 0.23527 0.23715 0.24253 0.24306 0.24737 0.25109 0.25725 0.25843 0.26191 0.26643 0.27136 0.27275 0.27591 0.27840 0.27971 0.28834 0.29276 0.29600 0.30318 0.30497 0.30924 0.31304 0.31492 0.31843 0.32629 0.33081 0.33482 0.33791 0.33978 0.34452 0.34854 0.35400 0.35954 0.36305 0.36556 0.36786 0.37613 0.38249 0.38958 0.39119 0.39894 0.40989 0.41472 0.42011 0.43057 0.43893 0.44922 0.46913 0.47511 0.48076 0.48384 0.49191 0.50011 0.51532 0.51881 0.52695 0.54084 0.54334 0.54736 0.56096 0.56438 0.56625 0.58122 0.58292 0.58642 0.60147 0.60808 0.61139 0.62064 0.62992 0.63705 0.64960 0.65261 0.66250 0.67054 0.68311 0.68695 0.69428 0.69800 0.70183 0.70912 0.71555 0.71860 0.72012 0.72975 0.73614 0.74226 0.74543 0.76250 0.77175 0.77204 0.78151 0.80533 0.80934 0.81984 0.82388 0.82803 0.83614 0.84824 0.85357 0.85478 0.85700 0.86789 0.87586 0.88082 0.88627 0.89143 0.90334 0.90732 0.91932 0.92300 0.93087 0.93643 0.95110 0.95293 0.96747 0.97577 0.98150 0.98173 0.99494 1.00627 1.01628 1.02674 1.04008 1.05431 1.06335 1.06974 1.07492 1.08489 1.08925 1.09449 1.09521 1.10273 1.13036 1.13495 1.15339 1.17633 1.18272 1.19336 1.20802 1.21760 1.23235 1.24198 1.26542 1.26744 1.28032 1.29148 1.29826 1.32155 1.35066 1.36375 1.36752 1.41234 1.42109 1.44121 1.44777 1.45711 1.46687 1.49301 1.49947 1.51971 1.52534 1.53248 1.54016 1.54686 1.55103 1.55866 1.56524 1.58080 1.58421 1.59237 1.61324 1.61703 1.62502 1.63920 1.64349 1.65521 1.66031 1.67648 1.68022 1.68900 1.69796 1.70658 1.71234 1.71993 1.73164 1.73479 1.74440 1.75038 1.75809 1.76817 1.77317 1.79251 1.81074 1.81605 1.83566 1.85832 1.87381 1.88651 1.89095 1.90938 1.91079 1.91531 1.91997 1.93306 1.95194 1.95616 1.95839 1.97147 1.97889 1.99491 2.00779 2.02207 2.03195 2.05037 2.06384 2.07950 2.08498 2.11415 2.15019 2.15712 2.16655 2.19621 2.20218 2.21861 2.25834 2.27747 2.30117 2.31376 2.34077 2.34781 2.40786 2.42028 2.42752 2.44839 2.46486 2.47009 2.47876 2.49116 2.50282 2.53012 2.53214 2.53997 2.55304 2.57762 2.59041 2.60303 2.60940 2.63284 2.65634 2.66427 2.69166 2.71176 2.73721 2.74193 2.74746 2.75669 2.76253 2.76967 2.77133 2.78651 2.79507 2.79805 2.81123 2.82137 2.85058 2.86053 2.86714 2.88281 2.90662 2.91665 2.92820 2.93286 2.94280 2.94968 2.98069 2.98363 2.98992 3.03079 3.05535 3.07938 3.08548 3.11855 3.17159 3.19030 3.20694 3.22701 3.28185 3.31963 3.34253 3.36369 3.39363 3.39953 3.43320 3.46226 3.53636 3.54314 3.60975 3.63474 3.68637 3.77103 3.79209 3.79711 3.80220 3.81259 3.83627 3.85626 3.92423 3.94814 4.00057 4.01267 4.01928 4.03284 4.04596 4.07602 4.16307 4.20475 4.31597 4.58269 4.82755 4.85771 4.91956 5.05096 5.08528 5.09501 5.10553 5.18775 5.24583 5.43432 5.49482 5.67132 5.84002 7.15446 7.93191 7.96707 13.90622 13.96298 14.02290 17.34075 17.35659 17.35968 17.43215 17.46983 17.50874 23.60663 23.84075 23.89285 23.91380 23.92533 23.93762 23.95363 24.03153 24.08786 24.17297 35.43095 35.49228 35.68407 49.88113 49.91240 50.05982 163.28141 189.12499 189.16117 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 0.292081 -0.205322 -0.320839 -0.090937 -0.085228 -0.371362 0.305554 -0.214755 0.077260 1.621255 -0.523608 -0.397456 -0.646224 -0.518222 -0.199229 -0.187864 -0.196406 -0.357335 -0.467559 0.268086 0.260400 0.178733 0.179659 0.182179 0.182888 0.202923 0.200787 0.198768 0.205181 0.211109 0.215486 -0.00000 -6.0070 0.4151 -1.4345 6.1898 -116.4023 -127.2963 -140.7860 24.2974 -10.2970 -5.0051 11.7593 0.8652 -12.6245 24.2974 -10.2970 -5.0051 -134.5039 24.5615 -24.3341 -13.3074 -21.3617 -61.5094 10.9318 -21.2738 -13.9126 -3.9359 -5210.6604 -1291.7461 -1243.2739 389.7755 -248.7659 86.5648 -19.6154 -69.2497 -7.4828 -1165.4571 -1062.1054 -443.3933 9.1831 13.9226 71.7389 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CABRERA ALCAMI 2024-09-20T00:00:00.000 0 Electronic spectrum Azinphos-methyl CONF46 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1916.3174347 RMSD=6.626e-09 PG=C01 [X(C10H12N3O3P1S2)] 0 -1.9432466419 -1.4029983524 -0.9688054618 0 -3.8259835596 0.2357612985 1.249227445 0 -2.2007479788 0.3643789481 0.1812287018 0 -2.0489023704 1.6098293034 -0.825468864 0 -0.8141741959 0.6215150926 0.9583583681 0 1.0114477387 1.3392751872 -1.5527730544 0 0.7871370762 -0.9150431587 -1.1874788075 0 1.1818645173 -2.1065746124 -0.6353977694 0 2.1431431788 -2.1475865797 0.1778435791 0 2.4674032894 0.2712096925 0.0088790824 0 -0.4290086095 -1.018336976 -1.9745825475 0 1.3879413065 0.3305776725 -0.963372172 0 2.8025758659 -0.979709735 0.5552753956 0 3.1442847776 1.4234856007 0.4256796864 0 3.8219693951 -1.07998649 1.5132704811 0 4.1456376071 1.3174549744 1.3776496085 0 4.483512397 0.0659634478 1.9203416676 0 -3.0400462355 1.8718208453 -1.8563867231 0 -0.4278802521 -0.17498919 2.1124071126 0 -0.5726008833 -0.0937125612 -2.523744275 0 -0.3491676204 -1.8543241685 -2.6672031946 0 2.8730611948 2.3820832223 0.0024246795 0 4.0694087736 -2.0518674306 1.9222019978 0 4.6719504502 2.2050091897 1.7075498146 0 5.2688710295 -0.0015002631 2.6636303628 0 -4.0126469959 2.0689559742 -1.4031967349 0 -3.1032565286 1.0268630549 -2.5444561418 0 -2.6832634975 2.7543636607 -2.3819143099 0 -0.4364262768 -1.2373465106 1.8630638549 0 -1.0998665025 0.0275275143 2.9468841822 0 0.5839040824 0.14128583 2.3545236922 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:-1.9432,-1.403,-.9688;-3.826,.2358,1.2492;-2.2007,.3644,.1812;-2.0489,1.6098,-.8255;-.8142,.6215,.9584;1.0114,1.3393,-1.5528;.7871,-.915,-1.1875;1.1819,-2.1066,-.6354;2.1431,-2.1476,.1778;2.4674,.2712,.0089;-.429,-1.0183,-1.9746;1.3879,.3306,-.9634;2.8026,-.9797,.5553;3.1443,1.4235,.4257;3.822,-1.08,1.5133;4.1456,1.3175,1.3777;4.4835,.066,1.9203;-3.04,1.8718,-1.8564;-.4279,-.175,2.1124;-.5726,-.0937,-2.5237;-.3492,-1.8543,-2.6672;2.8731,2.3821,.0024;4.0694,-2.0519,1.9222;4.6719,2.205,1.7075;5.2689,-.0015,2.6636;-4.0126,2.069,-1.4032;-3.1033,1.0269,-2.5445;-2.6833,2.7544,-2.3819;-.4364,-1.2373,1.8631;-1.0999,.0275,2.9469;.5839,.1413,2.3545; 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 CONF46 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 1982.6350601103 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 -0.0396960575 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.339147 0.000000 2.124266 1.948988 0.000000 3.018085 3.057850 1.608615 0.000000 3.014535 3.050313 1.610167 2.383979 0.000000 4.073242 5.698218 3.778278 3.157200 3.186512 0.000000 2.782250 5.342543 3.526718 3.814335 3.087042 2.294713 0.000000 3.220637 5.840967 4.267852 4.928046 3.737205 3.569944 1.371259 0.000000 4.309037 6.516033 5.017905 5.718221 4.125876 4.053884 2.285174 1.259802 0.000000 4.817953 6.414549 4.672261 4.783833 3.434090 2.387327 2.379446 2.778770 2.446277 0.000000 1.858082 4.848211 3.114239 3.294203 3.382249 2.794848 1.452313 2.360633 3.538942 3.739820 0.000000 3.755280 5.664768 3.766954 3.669795 2.937176 1.227441 1.400986 2.467741 2.830901 1.453972 2.478593 0.000000 5.002482 6.774713 5.194202 5.670010 3.975837 3.609667 2.665214 2.305262 1.393285 1.405592 4.104243 2.454452 0.000000 5.984695 7.118536 5.454433 5.345025 4.073856 2.910388 3.691496 4.175920 3.717024 1.399868 4.948958 2.491717 2.430825 0.000000 6.285122 7.764798 6.335113 6.868184 4.969594 4.811703 4.065890 3.555392 2.396162 2.433880 5.499067 3.748059 1.402488 2.812380 0.000000 7.069740 8.045701 6.528123 6.581150 5.025920 4.290804 4.779483 4.955834 4.178042 2.405126 6.133577 3.749560 2.785153 1.385712 2.422990 0.000000 7.197795 8.338282 6.913241 7.252271 5.412904 5.073370 4.927891 4.706655 3.662435 2.785769 6.362311 4.238913 2.404659 2.422893 1.384394 1.405313 0.000000 3.565839 3.597114 2.669959 1.453890 3.800074 4.097608 4.781358 5.928151 6.867254 6.031018 3.896729 4.772838 6.934232 6.607177 8.194816 7.899390 8.609804 0.000000 3.646671 3.530000 2.676458 3.800580 1.454466 4.218792 3.593493 3.724612 3.774101 3.606465 4.173095 3.607385 3.675334 4.261518 4.386252 4.866654 4.921049 5.173410 0.000000 2.451680 4.992832 3.190233 2.822350 3.562997 2.346369 2.075832 3.270415 4.346521 3.973534 1.084955 2.541360 4.653727 4.981589 6.048345 6.282837 6.733474 3.224434 4.639122 0.000000 2.372623 5.638718 4.057654 4.275680 4.414828 3.645861 2.088785 2.556545 3.793667 4.428587 1.088564 3.270227 4.591602 5.702120 5.956034 6.828198 6.934542 4.667163 5.066659 1.780521 0.000000 6.202173 7.144118 5.463208 5.050496 4.196322 2.640396 4.078969 4.838906 4.591455 2.149509 5.135667 2.710539 3.407677 1.082412 3.894741 2.155024 3.411212 6.219356 4.678339 4.937984 5.954563 0.000000 6.703058 8.247628 6.941477 7.641430 5.650252 5.738155 4.662166 3.857748 2.600471 3.409386 6.040602 4.603569 2.150087 3.895319 1.083053 3.413895 2.157937 8.956417 4.876931 6.719305 6.373812 4.977621 0.000000 7.996338 8.735152 7.276782 7.206961 5.759019 4.977799 5.762612 6.021616 5.261175 3.388966 7.068794 4.629474 3.868428 2.141899 3.398736 1.083324 2.157848 8.502209 5.642391 7.119922 7.799249 2.484916 4.304664 0.000000 8.195940 9.207237 7.879809 8.265592 6.348192 6.140146 5.979259 5.658493 4.533762 3.869147 7.417062 5.322315 3.388903 3.398952 2.140090 2.157555 1.083429 9.642510 5.725986 7.812820 7.963234 4.301557 2.488460 2.477718 0.000000 4.065167 3.229675 2.949401 2.097823 4.231106 5.079009 5.655856 6.708764 7.627101 6.871456 4.764486 5.690497 7.718629 7.415059 8.933243 8.651905 9.340375 1.090961 5.499574 4.215054 5.514610 7.034685 9.662251 9.225914 10.342749 0.000000 3.119699 3.942107 2.946653 2.099150 4.204035 4.244034 4.554948 5.641383 6.709155 6.174365 3.414557 4.812016 6.965165 6.928982 8.298356 8.247049 8.855327 1.091508 5.503495 2.767731 3.987645 6.636234 8.993150 8.939878 9.913335 1.793160 0.000000 4.452882 4.564467 3.537591 2.033444 4.381776 4.042381 5.189885 6.451221 7.340005 6.197686 4.413712 4.945878 7.257053 6.604100 8.496632 7.926722 8.780637 1.087361 5.819518 3.547753 5.173915 6.057756 9.339371 8.433545 9.812683 1.787437 1.785237 0.000000 3.212076 3.746457 2.916663 4.234938 2.101559 4.516997 3.302544 3.101086 3.212893 3.761113 3.843898 3.711529 3.502545 4.686960 4.275635 5.268581 5.089960 5.502733 1.091260 4.535474 4.572920 5.245470 4.579246 6.161940 5.892253 5.864252 5.627154 6.245147 0.000000 4.253272 3.218247 2.995707 4.199404 2.094917 5.140549 4.641355 4.753255 4.787047 4.627815 5.075896 4.644473 4.686510 5.130106 5.244645 5.625098 5.677093 5.498830 1.090381 5.497316 5.968492 5.477037 5.665268 6.292158 6.375099 5.619157 5.930182 6.191839 1.792966 0.000000 4.451496 4.547275 3.539388 4.381854 2.033352 4.109129 3.701745 3.788148 3.522513 3.011063 4.594766 3.419172 3.068620 3.452539 3.561500 3.876029 3.924428 5.818895 1.087363 5.018987 5.483687 3.974139 4.140720 4.624895 4.697324 6.242168 6.195111 6.319526 1.784162 1.788551 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:1.9944,1.3443,.9989;3.5982,-1.5842,.9591;2.191,-.5611,.0806;2.3081,-.3123,-1.5043;.7176,-1.2084,.0289;-.5977,.774,-2.091;-.6139,1.5766,.0587;-1.1873,1.7482,1.2925;-2.2721,1.1752,1.5791;-2.3744,.1321,-.6313;.7057,2.1728,-.0524;-1.1453,.8193,-.9934;-2.8929,.3323,.6597;-3.0202,-.7348,-1.5207;-4.0638,-.3285,1.0591;-4.1727,-1.3894,-1.1165;-4.6934,-1.1855,.1728;3.476,.3321,-2.0826;.0817,-1.7528,1.2184;1.0111,2.1605,-1.0934;.6789,3.1969,.3157;-2.6079,-.8858,-2.51;-4.4513,-.161,2.0565;-4.6765,-2.0642,-1.798;-5.5955,-1.704,.4746;4.3707,-.2594,-1.8832;3.5884,1.3416,-1.6828;3.2825,.3742,-3.1518;.0496,-1.0033,2.0109;.6173,-2.6414,1.5537;-.9287,-2.0119,.9114; 0.5735838 0.1988812 0.1945173 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= 1.50D-06 NBF= 873 NBsUse= 870 1.00D-06 EigRej= 9.66D-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= 978 978 978 978 978 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1916.32094321775 -1916.40961887052 -0.088675652773 -1916.40598973285 0.003629137673 -1916.41217612486 -0.006186392007 -1916.41226302253 -0.000086897669 -1916.41227685014 -0.000013827610 -1916.41227923139 -0.000002381256 -1916.41227934940 -0.000000118013 -1916.41227937252 -0.000000023111 -1916.41227937452 -0.000000002004 -1916.41227937464 -0.000000000121 -1916.41227937460 0.000000000041 -1916.41227937 12 1.911177170622e+03 -8.489315797154e+03 2.679122241619e+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. PT8466.700S 2024-09-20T05:36:43.000 -88.87058 -88.81863 -77.18820 -19.16938 -19.16903 -19.12018 -14.42062 -14.41605 -14.37676 -10.30656 -10.25319 -10.23428 -10.22441 -10.22369 -10.21056 -10.19621 -10.19522 -10.19446 -10.19407 -7.95619 -7.90596 -6.66670 -5.91949 -5.91610 -5.91109 -5.86932 -5.86328 -5.86318 -4.82908 -4.82898 -4.82704 -1.10974 -1.08562 -1.05885 -1.04371 -0.95771 -0.88760 -0.80940 -0.80457 -0.78247 -0.75783 -0.71655 -0.71011 -0.69728 -0.69423 -0.65691 -0.62661 -0.59011 -0.57308 -0.54927 -0.52384 -0.51994 -0.51113 -0.49869 -0.48662 -0.47906 -0.46919 -0.46306 -0.45968 -0.45074 -0.44941 -0.44469 -0.44051 -0.41798 -0.40570 -0.40172 -0.38899 -0.38260 -0.38084 -0.36864 -0.36528 -0.34748 -0.32783 -0.31355 -0.31193 -0.30603 -0.28360 -0.28220 -0.27591 -0.26542 -0.25724 -0.25546 -0.08756 -0.06927 -0.01923 -0.00975 -0.00789 0.00313 0.00672 0.01215 0.01760 0.01952 0.02310 0.03116 0.03341 0.03867 0.04235 0.04716 0.05189 0.05306 0.05809 0.06131 0.06342 0.06789 0.07398 0.07762 0.08129 0.08363 0.08420 0.09028 0.09099 0.09941 0.10412 0.10417 0.10643 0.11225 0.11813 0.11897 0.12497 0.12845 0.12981 0.13436 0.13764 0.14219 0.14642 0.14717 0.14863 0.15283 0.15749 0.15906 0.15937 0.16693 0.16923 0.17242 0.17555 0.18157 0.18243 0.18761 0.18881 0.19335 0.19763 0.19825 0.20118 0.20365 0.20829 0.21058 0.21295 0.21605 0.21814 0.22371 0.22807 0.22997 0.23273 0.23347 0.23785 0.23808 0.23993 0.24191 0.25012 0.25294 0.25542 0.25679 0.26011 0.26604 0.27129 0.27406 0.27921 0.28125 0.28404 0.28570 0.28743 0.29417 0.30031 0.30338 0.30393 0.30658 0.30836 0.31328 0.31655 0.32058 0.32307 0.32654 0.32835 0.33323 0.33899 0.34190 0.34567 0.34916 0.35595 0.35652 0.36219 0.36580 0.36860 0.37207 0.37654 0.38482 0.38640 0.39193 0.39317 0.40231 0.40842 0.41340 0.41803 0.42403 0.42771 0.43547 0.43919 0.44161 0.44909 0.45148 0.45816 0.46517 0.46774 0.47625 0.47766 0.48562 0.48766 0.49314 0.49496 0.49605 0.49896 0.50393 0.51010 0.51431 0.52337 0.52966 0.53264 0.54007 0.54066 0.54780 0.54955 0.55368 0.55899 0.56099 0.56676 0.57086 0.57695 0.57868 0.58214 0.58484 0.59321 0.59437 0.60125 0.60751 0.61289 0.61536 0.62733 0.62929 0.63008 0.63803 0.64208 0.64890 0.65131 0.65529 0.66204 0.66400 0.66898 0.68222 0.68843 0.69389 0.70122 0.70878 0.70965 0.71242 0.71717 0.71831 0.72446 0.72609 0.73903 0.74328 0.74440 0.74680 0.75741 0.76087 0.76498 0.76753 0.77346 0.78690 0.79646 0.80475 0.80728 0.81536 0.82396 0.82776 0.83083 0.84092 0.84520 0.84700 0.85617 0.85965 0.86845 0.87726 0.88278 0.88618 0.89108 0.90608 0.90721 0.91380 0.91653 0.92328 0.93176 0.94471 0.94748 0.95540 0.96163 0.97080 0.97358 0.97726 0.98625 0.98985 0.99826 1.00193 1.01041 1.01752 1.02284 1.02782 1.03274 1.04417 1.04527 1.05352 1.05637 1.05986 1.06400 1.07751 1.08123 1.08614 1.09633 1.09815 1.10048 1.10164 1.10568 1.11033 1.11287 1.12156 1.12967 1.13287 1.14087 1.14474 1.15115 1.15598 1.16032 1.16320 1.17051 1.17321 1.18079 1.18653 1.19301 1.20066 1.20260 1.20642 1.21105 1.21504 1.21811 1.22174 1.23108 1.23416 1.24228 1.24774 1.25622 1.25766 1.26251 1.26912 1.27869 1.28032 1.28158 1.28897 1.29219 1.29546 1.30073 1.30305 1.31927 1.32519 1.33460 1.33835 1.34252 1.35403 1.35941 1.36360 1.36737 1.37634 1.38072 1.38514 1.39070 1.39871 1.40666 1.40732 1.41254 1.42238 1.42386 1.43223 1.44025 1.45448 1.45689 1.46768 1.47204 1.47246 1.48307 1.49046 1.49541 1.49868 1.50706 1.51151 1.51929 1.53354 1.54451 1.54547 1.55434 1.56842 1.57905 1.58642 1.60152 1.60289 1.61038 1.62822 1.63638 1.64967 1.65688 1.66583 1.67137 1.68202 1.68943 1.70666 1.71336 1.71702 1.73303 1.73650 1.74209 1.75970 1.77563 1.77760 1.79162 1.79737 1.80944 1.81694 1.82205 1.83512 1.84245 1.85903 1.86223 1.87332 1.88614 1.89924 1.91608 1.91668 1.92230 1.92600 1.93816 1.95174 1.95748 1.96554 1.97281 1.97534 1.98185 1.99507 2.00750 2.01330 2.01722 2.02400 2.03047 2.04233 2.05848 2.06595 2.07299 2.07529 2.08821 2.09117 2.09773 2.10482 2.11727 2.12754 2.13038 2.14004 2.14458 2.16579 2.17080 2.18574 2.19647 2.19903 2.20747 2.22329 2.22733 2.24465 2.25642 2.29053 2.29366 2.30048 2.30756 2.32222 2.32677 2.33737 2.34395 2.35603 2.36855 2.38191 2.41222 2.41513 2.43288 2.44113 2.44861 2.45485 2.47698 2.48892 2.50028 2.51000 2.51513 2.53975 2.55576 2.57503 2.59561 2.61921 2.64237 2.65375 2.66218 2.68329 2.70902 2.73440 2.74005 2.76245 2.76983 2.79364 2.79674 2.80324 2.80370 2.81124 2.81719 2.82537 2.83611 2.84687 2.85276 2.86430 2.88039 2.88235 2.89313 2.91275 2.91742 2.92105 2.93796 2.94246 2.94623 2.96253 2.97169 2.98192 2.99216 3.00195 3.01047 3.03158 3.03979 3.05057 3.06319 3.07878 3.08383 3.11045 3.12404 3.13134 3.13869 3.15245 3.16418 3.17956 3.19555 3.20649 3.21046 3.22628 3.24500 3.25604 3.27441 3.29084 3.29930 3.30967 3.31633 3.32459 3.33810 3.34387 3.36250 3.36734 3.37528 3.37909 3.38896 3.40333 3.41793 3.42049 3.43111 3.44796 3.47254 3.48017 3.49054 3.49411 3.50462 3.51948 3.53566 3.55667 3.56253 3.56702 3.57628 3.58241 3.59551 3.60327 3.60821 3.62351 3.63288 3.64809 3.65837 3.66474 3.68206 3.69110 3.69872 3.71376 3.72369 3.74177 3.74959 3.75432 3.76731 3.77058 3.78203 3.79713 3.79904 3.80692 3.81642 3.83511 3.85532 3.86759 3.88368 3.89236 3.90815 3.94650 3.96554 3.99369 4.00693 4.04608 4.06845 4.07938 4.09979 4.11922 4.14640 4.16190 4.18274 4.19398 4.20536 4.21931 4.22585 4.23310 4.24022 4.25266 4.25706 4.26430 4.27289 4.27668 4.28589 4.29819 4.30814 4.31589 4.32645 4.32905 4.34370 4.34811 4.35319 4.36802 4.38878 4.39793 4.41143 4.41430 4.41904 4.43035 4.44234 4.44766 4.46003 4.46167 4.47478 4.49017 4.49784 4.51318 4.53195 4.53578 4.55601 4.56757 4.58785 4.58925 4.59679 4.61233 4.62385 4.67905 4.68672 4.69661 4.71286 4.73111 4.74290 4.74917 4.78012 4.79194 4.80278 4.80987 4.81470 4.82665 4.84935 4.85264 4.85427 4.90773 4.94571 4.95564 4.97307 4.99076 5.01645 5.04870 5.07149 5.08144 5.10000 5.11206 5.12782 5.16171 5.16729 5.22013 5.25060 5.26331 5.27570 5.28790 5.29250 5.35530 5.36829 5.37622 5.42521 5.43939 5.44489 5.48647 5.52958 5.54264 5.56625 5.57428 5.58824 5.60164 5.60733 5.61777 5.65223 5.67224 5.69534 5.70772 5.76826 5.77923 5.79568 5.82472 5.83055 5.84266 5.86764 5.87982 5.90375 5.91597 5.95837 6.00339 6.02135 6.06696 6.16589 6.21218 6.25871 6.29511 6.31561 6.37155 6.43345 6.56638 6.85584 6.88158 7.07841 7.10206 7.11095 7.12628 7.16033 7.20287 7.24315 7.26170 7.27061 7.29113 7.30039 7.33329 7.33875 7.35324 7.35844 7.36465 7.36666 7.39155 7.42752 7.43530 7.45815 7.50682 7.57776 7.59282 7.61480 7.63778 7.69815 7.73071 7.84466 7.88509 7.91033 7.92888 7.93888 7.94702 7.95229 7.95950 7.97294 8.01482 8.01932 8.04542 8.05528 8.07242 8.11528 8.16781 8.18591 8.19352 8.27390 8.28485 8.35768 8.37634 8.47506 8.49794 8.72438 9.37859 10.11735 10.15435 10.20531 10.38201 10.42302 10.52860 10.62387 10.65324 10.91183 10.96083 11.01633 11.13039 11.23949 11.47946 12.03312 14.19960 14.25523 14.31461 14.39370 14.39984 14.42883 14.43569 14.44729 14.46607 14.48689 14.51869 14.67615 14.71385 14.76966 14.84572 14.85081 14.95340 15.10853 17.45448 17.47818 17.53913 17.76527 17.80668 17.93334 24.09134 24.26604 24.28650 24.28903 24.91871 25.00204 25.18363 25.38264 25.42573 25.78427 35.93398 36.03896 36.51119 50.12615 50.15103 50.46272 164.07596 189.33045 189.37140 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 -0.419991 -0.673936 1.076665 -0.497830 -0.420122 -0.888939 -0.205546 -0.174117 -0.722728 0.747981 -0.001046 0.838302 0.238825 -0.108666 -0.104359 -0.370373 -0.109901 -0.160102 -0.248643 0.223502 0.179256 0.178403 0.173345 0.164495 0.163900 0.181504 0.189094 0.171496 0.189745 0.180811 0.208977 -0.00000 -6.0574 0.4400 -1.4723 6.2493 -116.4640 -126.5450 -139.7192 23.9405 -10.1120 -4.4843 11.1121 1.0311 -12.1431 23.9405 -10.1120 -4.4843 -133.3688 24.6473 -23.7580 -12.4424 -20.4707 -59.5333 11.7582 -20.7331 -13.7391 -3.4047 -5205.0892 -1287.3244 -1239.2160 381.7236 -239.9734 84.0127 -18.0840 -68.5483 -5.4187 -1161.7810 -1060.9381 -441.3603 10.2703 13.5100 68.8292 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CABRERA ALCAMI 2024-09-20T00:00:00.000 0 Single Point Azinphos-methyl CONF46 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1916.4122794 RMSD=4.201e-09 Dipole=2.4481442,0.2252012,-0.0297174 Quadrupole=1.9099676,-9.7119414,7.8019738,0.928687,19.4304792,1.3394546 PG=C01 [X(C10H12N3O3P1S2)] 0 -1.9432466419 -1.4029983524 -0.9688054618 0 -3.8259835596 0.2357612985 1.249227445 0 -2.2007479788 0.3643789481 0.1812287018 0 -2.0489023704 1.6098293034 -0.825468864 0 -0.8141741959 0.6215150926 0.9583583681 0 1.0114477387 1.3392751872 -1.5527730544 0 0.7871370762 -0.9150431587 -1.1874788075 0 1.1818645173 -2.1065746124 -0.6353977694 0 2.1431431788 -2.1475865797 0.1778435791 0 2.4674032894 0.2712096925 0.0088790824 0 -0.4290086095 -1.018336976 -1.9745825475 0 1.3879413065 0.3305776725 -0.963372172 0 2.8025758659 -0.979709735 0.5552753956 0 3.1442847776 1.4234856007 0.4256796864 0 3.8219693951 -1.07998649 1.5132704811 0 4.1456376071 1.3174549744 1.3776496085 0 4.483512397 0.0659634478 1.9203416676 0 -3.0400462355 1.8718208453 -1.8563867231 0 -0.4278802521 -0.17498919 2.1124071126 0 -0.5726008833 -0.0937125612 -2.523744275 0 -0.3491676204 -1.8543241685 -2.6672031946 0 2.8730611948 2.3820832223 0.0024246795 0 4.0694087736 -2.0518674306 1.9222019978 0 4.6719504502 2.2050091897 1.7075498146 0 5.2688710295 -0.0015002631 2.6636303628 0 -4.0126469959 2.0689559742 -1.4031967349 0 -3.1032565286 1.0268630549 -2.5444561418 0 -2.6832634975 2.7543636607 -2.3819143099 0 -0.4364262768 -1.2373465106 1.8630638549 0 -1.0998665025 0.0275275143 2.9468841822 0 0.5839040824 0.14128583 2.3545236922