Gaussian 16 GINC-HAMILTON21 APULGAR Optimization Oxydemeton-methyl CONF252 gas EM64L-G16RevC.01 16-May-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 28 28 65 65 400 (5D, 7F) 6-311+G(d,p) 78 78 C1[X(C6H15O4PS2)] C1[X(C6H15O4PS2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 231.1655609999999 0 1 AuxInfo=1/0/N:8;9;10;11;12;13;4;5;6;7;3;1;2;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nS0S0P0O0O0O0O0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.1529,.2763,.3925;1.1135,-.518,1.3841;1.874,.3204,-.3569;3.4034,-.1547,-.3746;2.0452,1.8581,.0381;-3.5963,-.7939,1.3443;1.0862,.0235,-1.5696;-1.3609,.5273,.6647;-.6134,-.7751,.8501;-3.0489,-.4835,-1.2657;-4.4358,-.9134,-1.7047;3.7269,-1.4528,-.8593;2.61,2.7722,-.8994;-.9801,1.1052,-.1781;-1.283,1.142,1.5625;-1.0746,-1.3644,1.6429;-.6017,-1.3761,-.0553;-2.6174,.261,-1.9379;-2.375,-1.3396,-1.2257;-5.1205,-.0677,-1.7694;-4.3887,-1.3801,-2.688;-4.8538,-1.6385,-1.0084;3.244,-2.2297,-.2627;4.8051,-1.5632,-.7725;3.4348,-1.572,-1.9027;2.147,2.6788,-1.8827;3.6861,2.6218,-.992;2.4246,3.7721,-.515; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-6246016/Gau-1862522.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6246016/" chk=/home/apulgar/almacen/pesticidas/G1_new2/Oxydemeton-methyl/gaussian/gas/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization Oxydemeton-methyl CONF252 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 32 32 31 16 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -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 1 1 1 2 2 3 3 3 4 5 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 6 8 10 3 9 4 5 7 12 13 9 14 15 16 17 11 18 19 20 21 22 23 24 25 26 27 28 1.4992 1.8298 1.827 2.0767 1.8258 1.6016 1.5968 1.4762 1.423 1.426 1.5131 1.0905 1.0909 1.0901 1.0868 1.5169 1.0919 1.0903 1.09 1.0895 1.0887 1.092 1.0873 1.0901 1.0908 1.0904 1.0872 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 8 3 2 2 2 4 4 5 3 3 1 1 1 9 9 14 2 2 2 8 8 16 1 1 1 11 11 18 10 10 10 20 20 21 4 4 4 23 23 24 5 5 5 26 26 27 1 1 1 2 3 3 3 3 3 3 4 5 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 8 10 10 9 4 5 7 5 7 7 12 13 9 14 15 14 15 15 8 16 17 16 17 17 11 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 107.0471 107.2316 97.8331 99.0901 103.8376 102.7484 114.3391 100.7148 116.1607 117.0046 119.4333 119.811 112.5768 107.4403 105.6406 112.2344 110.4187 108.2129 112.4516 105.2799 108.1402 110.2087 112.2832 108.1519 109.1761 107.3215 109.1704 112.1102 110.6811 108.2873 111.8117 110.0622 110.7743 107.8196 108.2691 107.9733 111.2481 106.9096 111.3984 108.8262 109.0656 109.3277 111.6888 110.9963 106.8292 109.3022 108.9696 108.9747 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 10 10 10 6 6 6 8 8 8 9 9 9 3 3 3 2 5 7 2 4 7 3 3 3 3 3 3 1 1 1 14 14 14 15 15 15 1 1 1 18 18 18 19 19 19 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 10 10 10 10 10 10 3 3 3 9 9 9 4 4 4 5 5 5 12 12 12 13 13 13 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 9 14 15 9 14 15 11 18 19 11 18 19 4 5 7 8 16 17 12 12 12 13 13 13 23 24 25 26 27 28 2 16 17 2 16 17 2 16 17 20 21 22 20 21 22 20 21 22 41.7441 165.8114 -78.8378 -69.0464 55.021 170.3717 64.6461 -173.6255 -56.4697 175.286 -62.9856 54.1702 -148.8413 106.5601 -21.2677 -68.8181 171.1582 55.7319 82.0439 -171.8208 -44.3897 177.2706 70.2703 -56.6035 -60.8488 -179.5401 61.0754 48.4605 -73.7937 167.5245 -170.8343 -53.7075 66.9302 67.7912 -175.082 -54.4443 -53.0375 64.0893 -175.273 60.8898 -179.304 -59.9708 -57.8957 61.9105 -178.7563 -178.9184 -59.1123 60.221 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 413 A 400 A 630 413 1278.6235818148 28 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= 400 RedAO= T EigKep= 1.65D-05 NBF= 400 NBsUse= 400 1.00D-06 EigRej= -1.00D+00 NBFU= 400 Berny optimization. local minimum Step number 24 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00202 0.00253 0.00356 0.00396 0.00543 0.00653 0.01008 0.01328 0.01449 0.02676 0.04248 0.04589 0.05032 0.05074 0.05481 0.05621 0.05647 0.05789 0.08737 0.09027 0.09274 0.10245 0.10249 0.10661 0.10711 0.11461 0.12235 0.12302 0.12474 0.12615 0.13274 0.13598 0.14162 0.15127 0.15814 0.15930 0.15940 0.15999 0.16009 0.16018 0.16120 0.16170 0.17443 0.18513 0.21116 0.21688 0.21820 0.22911 0.23548 0.23870 0.24447 0.24800 0.26672 0.30821 0.31229 0.31797 0.34544 0.34596 0.34641 0.34718 0.34724 0.34741 0.34782 0.34793 0.34838 0.34961 0.34982 0.35124 0.35141 0.35428 0.35858 0.38473 0.41355 0.42900 0.48508 0.51412 0.65357 0.83994 -1.97737319e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 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 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 2.87499 3.52012 3.51053 3.98079 3.50036 3.05143 3.02617 2.80948 2.72854 2.73647 2.87181 2.06095 2.06152 2.05873 2.05330 2.87820 2.06684 2.06167 2.06656 2.06525 2.06308 2.06632 2.05635 2.06284 2.06402 2.06257 2.05590 1.86111 1.87147 1.68401 1.70874 1.86495 1.80000 1.97797 1.75099 1.99784 2.04587 2.08490 2.10145 1.92465 1.85892 1.85935 1.96138 1.94395 1.91094 1.96742 1.83636 1.88191 1.93503 1.95471 1.88252 1.90985 1.83541 1.90233 1.96448 1.96004 1.88681 1.95068 1.91678 1.92536 1.88743 1.88752 1.89471 1.92218 1.85188 1.92625 1.91494 1.92156 1.92596 1.92716 1.91972 1.84669 1.92619 1.91958 1.92310 0.53001 2.66272 -1.58185 -1.39308 0.73962 2.77825 0.92955 3.04367 -1.22000 2.84395 -1.32511 0.69440 -2.31435 2.13193 -0.09761 -1.32078 2.85159 0.84588 1.38792 -3.02344 -0.81699 3.00254 1.07938 -1.09444 -1.14127 3.07061 0.98397 0.97740 -1.15261 3.05386 3.05343 -1.17624 0.92742 0.98234 3.03586 -1.14367 -1.16921 0.88431 2.98797 1.07874 -3.10967 -1.02192 -0.95523 1.13955 -3.05590 -3.08948 -0.99470 1.09304 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -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 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00002 -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 0.00002 0.00003 0.00002 0.00000 0.00001 0.00001 0.00006 0.00007 0.00008 0.00007 0.00007 0.00009 -0.00003 -0.00003 -0.00003 0.00002 0.00002 0.00001 0.00003 0.00004 0.00004 0.00008 0.00009 0.00009 0.00003 0.00003 0.00003 -0.00005 -0.00005 -0.00005 0.00005 0.00005 0.00006 0.00003 0.00003 0.00004 0.00004 0.00004 0.00005 0.00001 0.00001 0.00001 0.00002 0.00002 0.00002 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00002 0.00000 0.00001 -0.00002 0.00002 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00003 -0.00000 -0.00001 0.00000 -0.00002 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00002 -0.00000 0.00000 -0.00001 -0.00003 -0.00002 -0.00003 -0.00003 -0.00002 -0.00003 -0.00011 -0.00011 -0.00010 0.00004 0.00004 0.00004 -0.00016 -0.00015 -0.00017 -0.00000 0.00001 0.00000 -0.00007 -0.00007 -0.00006 0.00002 0.00001 0.00002 0.00002 0.00001 0.00001 0.00002 0.00001 0.00001 0.00002 0.00002 0.00002 -0.00003 -0.00004 -0.00003 -0.00006 -0.00007 -0.00006 -0.00003 -0.00004 -0.00003 0.00000 -0.00000 -0.00002 -0.00000 0.00000 -0.00002 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00002 -0.00002 0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00001 0.00000 0.00003 0.00004 0.00005 0.00004 0.00005 0.00006 -0.00014 -0.00014 -0.00013 0.00005 0.00006 0.00006 -0.00013 -0.00012 -0.00013 0.00008 0.00010 0.00009 -0.00004 -0.00005 -0.00004 -0.00004 -0.00004 -0.00003 0.00007 0.00006 0.00007 0.00005 0.00005 0.00006 0.00006 0.00006 0.00007 -0.00002 -0.00003 -0.00002 -0.00004 -0.00005 -0.00004 -0.00004 -0.00004 -0.00004 2.87499 3.52011 3.51051 3.98079 3.50036 3.05142 3.02619 2.80947 2.72854 2.73648 2.87181 2.06095 2.06152 2.05873 2.05330 2.87820 2.06685 2.06167 2.06656 2.06525 2.06308 2.06632 2.05635 2.06284 2.06402 2.06257 2.05590 1.86112 1.87146 1.68402 1.70875 1.86493 1.80002 1.97797 1.75100 1.99786 2.04585 2.08492 2.10142 1.92466 1.85892 1.85934 1.96138 1.94394 1.91093 1.96742 1.83636 1.88190 1.93503 1.95472 1.88252 1.90984 1.83543 1.90232 1.96449 1.96003 1.88681 1.95068 1.91678 1.92537 1.88743 1.88752 1.89471 1.92218 1.85188 1.92625 1.91495 1.92157 1.92595 1.92716 1.91971 1.84668 1.92619 1.91958 1.92310 0.53001 2.66273 -1.58184 -1.39308 0.73964 2.77825 0.92958 3.04371 -1.21995 2.84399 -1.32506 0.69446 -2.31449 2.13179 -0.09774 -1.32072 2.85165 0.84594 1.38780 -3.02356 -0.81712 3.00263 1.07948 -1.09435 -1.14131 3.07056 0.98393 0.97736 -1.15265 3.05383 3.05350 -1.17617 0.92750 0.98239 3.03590 -1.14361 -1.16915 0.88437 2.98804 1.07872 -3.10969 -1.02195 -0.95527 1.13950 -3.05594 -3.08952 -0.99475 1.09300 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000002 0.000781 0.000219 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.114000e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 1 2 2 3 3 3 4 5 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 6 8 10 3 9 4 5 7 12 13 9 14 15 16 17 11 18 19 20 21 22 23 24 25 26 27 28 1.5214 1.8628 1.8577 2.1065 1.8523 1.6147 1.6014 1.4867 1.4439 1.4481 1.5197 1.0906 1.0909 1.0894 1.0866 1.5231 1.0937 1.091 1.0936 1.0929 1.0917 1.0934 1.0882 1.0916 1.0922 1.0915 1.0879 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 8 3 2 2 2 4 4 5 3 3 1 1 1 9 9 14 2 2 2 8 8 16 1 1 1 11 11 18 10 10 10 20 20 21 4 4 4 23 23 24 5 5 5 26 26 27 1 1 1 2 3 3 3 3 3 3 4 5 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 8 10 10 9 4 5 7 5 7 7 12 13 9 14 15 14 15 15 8 16 17 16 17 17 11 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 106.6339 107.2271 96.4866 97.9034 106.8539 103.1326 113.3291 100.3246 114.468 117.2196 119.456 120.404 110.2744 106.508 106.5331 112.3787 111.3801 109.4889 112.7247 105.2159 107.8253 110.8688 111.9966 107.8604 109.4262 105.1615 108.9955 112.5566 112.3023 108.1063 111.7658 109.8235 110.3152 108.142 108.1466 108.559 110.1326 106.1051 110.3658 109.7181 110.0975 110.3494 110.4181 109.9917 105.8073 110.3624 109.9838 110.1854 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 10 10 10 6 6 6 8 8 8 9 9 9 3 3 3 2 5 7 2 4 7 3 3 3 3 3 3 1 1 1 14 14 14 15 15 15 1 1 1 18 18 18 19 19 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 8 8 8 8 8 8 10 10 10 10 10 10 3 3 3 9 9 9 4 4 4 5 5 5 12 12 12 13 13 13 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 9 14 15 9 14 15 11 18 19 11 18 19 4 5 7 8 16 17 12 12 12 13 13 13 23 24 25 26 27 28 2 16 17 2 16 17 2 16 17 20 21 22 20 21 22 20 21 30.3675 152.5624 -90.6331 -79.8176 42.3773 159.1818 53.259 174.3893 -69.901 162.9463 -75.9234 39.7863 -132.6028 122.1505 -5.5926 -75.6749 163.384 48.4655 79.5221 -173.2305 -46.8103 172.033 61.8438 -62.7067 -65.3899 175.9328 56.3774 56.0009 -66.0397 174.9732 174.9485 -67.3935 53.1375 56.2837 173.9417 -65.5273 -66.9909 50.667 171.1981 61.8074 -178.1707 -58.5519 -54.7306 65.2913 -175.0899 -177.0141 -56.9922 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0286309265 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 0 231.1655609999999 AuxInfo=1/0/N:8;9;10;11;12;13;4;5;6;7;3;1;2;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nS0S0P0O0O0O0O0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.1529,.2763,.3925;1.1135,-.518,1.3841;1.874,.3204,-.3569;3.4034,-.1546,-.3746;2.0452,1.8581,.0381;-3.5963,-.7939,1.3443;1.0862,.0235,-1.5696;-1.3609,.5273,.6647;-.6134,-.7751,.8501;-3.0489,-.4835,-1.2657;-4.4358,-.9134,-1.7047;3.7269,-1.4528,-.8593;2.61,2.7722,-.8994;-.9801,1.1051,-.1781;-1.283,1.142,1.5625;-1.0746,-1.3644,1.6429;-.6017,-1.3761,-.0553;-2.6174,.261,-1.9379;-2.375,-1.3396,-1.2257;-5.1205,-.0677,-1.7694;-4.3887,-1.3801,-2.688;-4.8538,-1.6385,-1.0084;3.244,-2.2297,-.2627;4.8051,-1.5632,-.7725;3.4348,-1.572,-1.9027;2.147,2.6788,-1.8827;3.6861,2.6218,-.992;2.4246,3.7721,-.515; 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0.9119266 0.2744542 0.2645639 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= 412 411 412 412 412 MxSgAt= 28 MxSgA2= 28. 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= 400 RedAO= T EigKep= 2.07D-05 NBF= 400 NBsUse= 400 1.00D-06 EigRej= -1.00D+00 NBFU= 400 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= 412 411 411 412 412 MxSgAt= 28 MxSgA2= 28. 1 -1.45694931e+00 9.42873358e-01 7.46678563e-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 16 16 15 8 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.001345121 0.016260188 -0.006312067 0.003229391 -0.004108864 0.010258525 -0.000239925 0.000349665 0.007339904 0.004254909 0.006735152 -0.000095180 -0.002824428 -0.000209526 0.003514206 -0.004875935 -0.013711613 0.011144509 -0.004280554 -0.000779549 -0.009008553 0.005341308 0.003926857 0.001279204 -0.004091022 -0.003897282 -0.001335260 0.001760585 -0.003185794 -0.006312421 -0.003041559 -0.001459662 -0.001981879 0.005377730 -0.011975004 -0.004409896 0.004904013 0.010156487 -0.007155908 -0.000340746 0.000148219 -0.001505015 -0.001135858 0.000329193 0.000734200 -0.000409538 -0.000227918 0.001167148 0.000445284 0.000404746 -0.000879049 0.000579316 0.001872086 0.000288239 0.000571401 -0.000420816 0.001319985 -0.001368781 0.001972316 0.000085326 0.000227402 -0.000918540 -0.002120522 -0.000664719 -0.001177543 0.001757819 -0.001282870 -0.000007608 0.001723960 0.001324552 0.000915412 0.000599574 -0.001233943 0.001356998 -0.001456206 -0.001787736 -0.001385233 -0.000923437 0.001620741 -0.001770740 0.000908972 -0.000713898 0.000808370 0.001373823 0.016260188 0.004348522 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1676.59221134653 -1676.59221830105 -0.000006954517 -1676.59221806054 0.000000240505 -1676.59221843547 -0.000000374929 -1676.59221844021 -0.000000004742 -1676.59221844156 -0.000000001352 -1676.59221844165 -0.000000000091 -1676.59221844162 0.000000000031 -1676.59221844 8 1.672869737745e+03 -6.526789041802e+03 1.897505374127e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246377035 LenY= 4246206025 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) PT81783.700S 2024-05-16T21:41:54.000 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 S S P O O O O C C C C C C H H H H H H H H H H H H H H H 0.754990 0.175022 -0.032035 -0.179765 -0.152238 -0.452750 -0.280293 -0.635391 -0.443323 -0.422621 -0.591814 -0.228996 -0.289576 0.216269 0.228804 0.231606 0.219051 0.196408 0.197514 0.153722 0.150145 0.179064 0.168955 0.161565 0.176118 0.170781 0.168425 0.160361 -0.00000 -88.94392 -88.87088 -77.19728 -19.17198 -19.17187 -19.10424 -19.07873 -10.24496 -10.24371 -10.22235 -10.20955 -10.19895 -10.16958 -8.02121 -7.95749 -6.67964 -5.98385 -5.98256 -5.97710 -5.92108 -5.91766 -5.91147 -4.84199 -4.84119 -4.84006 -1.10256 -1.05475 -1.00631 -0.99002 -0.83213 -0.79468 -0.76199 -0.73639 -0.72008 -0.67766 -0.63296 -0.58832 -0.58196 -0.53759 -0.51381 -0.49559 -0.49136 -0.47741 -0.47572 -0.46563 -0.46373 -0.45325 -0.43207 -0.43156 -0.42075 -0.39166 -0.38540 -0.38042 -0.37805 -0.37164 -0.36862 -0.35908 -0.34902 -0.34629 -0.33117 -0.31567 -0.30900 -0.27710 -0.26414 -0.22967 -0.02380 -0.00864 -0.00280 0.00257 0.01184 0.01267 0.01760 0.02780 0.03044 0.03345 0.04060 0.04325 0.04632 0.04861 0.05474 0.05755 0.06052 0.06570 0.06880 0.07178 0.07631 0.07995 0.08695 0.09210 0.09761 0.10467 0.10888 0.11176 0.11500 0.11895 0.11969 0.12262 0.13012 0.13104 0.13973 0.14123 0.14501 0.15321 0.15553 0.15831 0.16190 0.17070 0.17375 0.17531 0.17901 0.18542 0.19019 0.19479 0.19574 0.20774 0.20916 0.21215 0.22195 0.22568 0.22837 0.23049 0.24074 0.24566 0.25097 0.25659 0.26411 0.26669 0.27270 0.28487 0.28706 0.29631 0.29906 0.30435 0.31299 0.32233 0.32335 0.32708 0.33464 0.33777 0.34203 0.34423 0.35329 0.35660 0.36442 0.36702 0.37471 0.37978 0.38687 0.39604 0.39801 0.41147 0.41662 0.42266 0.42649 0.43519 0.44193 0.44587 0.46865 0.47164 0.48788 0.49685 0.52026 0.52788 0.53064 0.53594 0.55177 0.55867 0.57024 0.57546 0.60167 0.60845 0.62576 0.63335 0.63797 0.64268 0.65504 0.65881 0.66611 0.67235 0.68822 0.68936 0.69805 0.70933 0.71673 0.71921 0.72979 0.74325 0.76181 0.77873 0.79106 0.79429 0.80533 0.81732 0.83963 0.84565 0.86551 0.86934 0.88142 0.90942 0.92893 0.93300 0.93677 0.96344 0.97711 0.99337 1.00833 1.01100 1.03298 1.03997 1.04272 1.05272 1.06911 1.07313 1.08748 1.11538 1.12498 1.13654 1.14724 1.17509 1.18496 1.19762 1.20402 1.21127 1.21425 1.22379 1.23997 1.26138 1.27687 1.30724 1.31426 1.35672 1.37450 1.40678 1.42687 1.43608 1.46639 1.47776 1.51869 1.52554 1.53541 1.54733 1.54852 1.55468 1.55856 1.56394 1.56931 1.57875 1.59060 1.59581 1.61569 1.61683 1.62700 1.63183 1.64725 1.65771 1.66686 1.67362 1.67792 1.68294 1.69447 1.70464 1.71308 1.72400 1.73371 1.73963 1.76112 1.77940 1.80154 1.81817 1.85675 1.86461 1.87158 1.89700 1.91275 1.94453 1.95068 1.98148 1.99378 2.00141 2.02863 2.03552 2.06042 2.09756 2.10684 2.11333 2.12294 2.13791 2.15851 2.16099 2.17423 2.20095 2.23690 2.28767 2.32342 2.34709 2.40663 2.41685 2.45434 2.45952 2.47021 2.47926 2.48384 2.48654 2.50937 2.51417 2.53548 2.54105 2.55121 2.55952 2.57709 2.58930 2.59649 2.60377 2.62292 2.64125 2.66194 2.68186 2.70754 2.72166 2.74492 2.75922 2.77216 2.79624 2.81663 2.82374 2.86493 2.88062 2.88865 2.90056 2.93321 2.94830 2.95354 2.95751 2.97412 2.97785 2.98564 3.01503 3.07285 3.07858 3.09518 3.09974 3.12070 3.14829 3.16791 3.23429 3.29506 3.33074 3.40287 3.50753 3.58485 3.73402 3.75073 3.76088 3.76861 3.78347 3.78868 3.79479 3.79679 3.82298 3.97265 4.01074 4.09958 4.16443 4.97518 4.99806 5.03681 5.04263 5.07978 5.12638 5.12991 5.15645 5.19162 5.27592 5.44670 5.47045 7.26910 7.93729 8.03175 13.94280 13.97208 14.07354 17.33211 17.38746 17.40128 17.41821 17.45904 17.46352 23.83674 23.85643 23.85906 23.88172 23.88880 23.95692 49.87120 49.87709 49.92588 49.92934 163.37938 189.12433 189.17913 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 S S P O O O O C C C C C C H H H H H H H H H H H H H H H 0.734040 0.217340 -0.010761 -0.199794 -0.124961 -0.465924 -0.311344 -0.566664 -0.455928 -0.496312 -0.588166 -0.221862 -0.316865 0.211761 0.213026 0.221129 0.214524 0.194791 0.234425 0.150399 0.150051 0.182980 0.173719 0.164375 0.180848 0.173924 0.176459 0.164790 -0.00000 -1.65336333e+00 1.03128542e+00 -2.88951950e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.2024 2.6213 -0.7344 5.0071 -107.9431 -102.3482 -93.7015 3.4474 -6.3478 -0.7339 -6.6122 -1.0173 7.6294 3.4474 -6.3478 -0.7339 -118.0191 4.7671 9.6645 -5.5093 64.7714 -18.1313 -33.2953 10.6693 -6.5973 16.4967 -4297.3701 -944.0793 -728.8137 70.5283 -41.5245 -24.3283 -4.2910 -17.0775 -6.6217 -849.8905 -739.3543 -280.3977 2.8029 3.8620 -34.3167 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1676.5922184 9.1E-9 2.952E-6 -2.3190361,3.2336933,-0.9146572,-6.6978406,1.5555191,1.4072581 C01 [X(C6H15O4P1S2)] 1.46367 0.7975154 -1.0499012 0.000000438 -0.000004965 -0.000003989 0.000003309 -0.000001697 -0.000000000 0.000003799 -0.000012038 -0.000004463 -0.000007668 0.000005874 -0.000003410 -0.000001221 0.000007293 0.000005538 -0.000000917 0.000003393 -0.000001598 0.000003450 0.000003746 0.000000987 0.000002903 0.000000408 0.000001721 -0.000004724 0.000001043 0.000000261 -0.000004636 0.000000947 0.000006830 0.000001171 -0.000001456 0.000002473 0.000001023 -0.000005257 0.000006073 0.000002867 0.000000834 -0.000007074 -0.000000043 0.000001622 -0.000000634 0.000000612 0.000001327 -0.000001009 0.000000159 0.000000540 0.000000060 0.000000301 -0.000000301 0.000001060 0.000001643 0.000000215 -0.000003246 -0.000000451 0.000000882 0.000000263 -0.000000379 0.000000273 0.000000481 0.000000065 0.000000540 0.000000077 -0.000001168 -0.000000208 -0.000000379 0.000000009 0.000000322 0.000000490 -0.000000404 -0.000000401 -0.000000429 -0.000000009 -0.000000512 -0.000000166 -0.000000134 -0.000000845 -0.000000040 -0.000000056 -0.000001038 0.000000347 0.000000062 -0.000000540 -0.000000225 231.1655609999999 AuxInfo=1/0/N:8;9;10;11;12;13;4;5;6;7;3;1;2;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nS0S0P0O0O0O0O0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.2373,.0047,.5084;1.1132,-.1519,1.6339;1.6915,.4715,-.2933;3.1223,-.2126,-.597;2.1427,1.9908,-.0642;-3.4542,-1.3794,1.1014;.6557,.2186,-1.3294;-1.5466,.5612,1.0577;-.6287,-.6373,1.2327;-2.81,-.2258,-1.2848;-3.8771,-1.0824,-1.9537;3.1747,-1.594,-1.014;2.7783,2.7354,-1.1312;-1.1854,1.2531,.2959;-1.6862,1.096,1.9983;-.9531,-1.2557,2.0689;-.6035,-1.2635,.3451;-2.7625,.785,-1.6997;-1.8162,-.6698,-1.3588;-4.8603,-.6047,-1.9203;-3.6153,-1.2492,-3.0015;-3.9526,-2.0511,-1.4559;2.8237,-2.244,-.2078;4.2206,-1.8055,-1.2272;2.567,-1.7441,-1.9083;2.1458,2.7405,-2.0216;3.753,2.3009,-1.3602;2.8983,3.749,-.7546; Gaussian 16 GINC-HAMILTON21 APULGAR Optimization Oxydemeton-methyl CONF252 gas EM64L-G16RevC.01 78 C1[X(C6H15O4PS2)] 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 0 231.1655609999999 AuxInfo=1/0/N:8;9;10;11;12;13;4;5;6;7;3;1;2;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nS0S0P0O0O0O0O0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.2373,.0047,.5084;1.1132,-.1519,1.6339;1.6915,.4715,-.2933;3.1223,-.2126,-.597;2.1427,1.9908,-.0642;-3.4542,-1.3794,1.1014;.6557,.2186,-1.3294;-1.5466,.5612,1.0577;-.6287,-.6372,1.2327;-2.81,-.2258,-1.2848;-3.8771,-1.0824,-1.9537;3.1747,-1.594,-1.014;2.7783,2.7354,-1.1312;-1.1854,1.2531,.2959;-1.6862,1.096,1.9983;-.9531,-1.2557,2.0689;-.6035,-1.2635,.3451;-2.7625,.785,-1.6997;-1.8162,-.6698,-1.3588;-4.8603,-.6047,-1.9203;-3.6153,-1.2492,-3.0015;-3.9526,-2.0511,-1.4559;2.8237,-2.244,-.2078;4.2206,-1.8055,-1.2272;2.567,-1.7441,-1.9083;2.1458,2.7405,-2.0216;3.753,2.3009,-1.3602;2.8983,3.749,-.7546; Optimization Oxydemeton-methyl CONF252 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 32 32 31 16 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/G1_new2/Oxydemeton-methyl/gaussian/gas/CONF252/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 1 1 1 2 2 3 3 3 4 5 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 6 8 10 3 9 4 5 7 12 13 9 14 15 16 17 11 18 19 20 21 22 23 24 25 26 27 28 1.5214 1.8628 1.8577 2.1065 1.8523 1.6147 1.6014 1.4867 1.4439 1.4481 1.5197 1.0906 1.0909 1.0894 1.0866 1.5231 1.0937 1.091 1.0936 1.0929 1.0917 1.0934 1.0882 1.0916 1.0922 1.0915 1.0879 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 6 8 3 2 2 2 4 4 5 3 3 1 1 1 9 9 14 2 2 2 8 8 16 1 1 1 11 11 18 10 10 10 20 20 21 4 4 4 23 23 24 5 5 5 26 26 27 1 1 1 2 3 3 3 3 3 3 4 5 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 8 10 10 9 4 5 7 5 7 7 12 13 9 14 15 14 15 15 8 16 17 16 17 17 11 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 106.6339 107.2271 96.4866 97.9034 106.8539 103.1326 113.3291 100.3246 114.468 117.2196 119.456 120.404 110.2744 106.508 106.5331 112.3787 111.3801 109.4889 112.7247 105.2159 107.8253 110.8688 111.9966 107.8604 109.4262 105.1615 108.9955 112.5566 112.3023 108.1063 111.7658 109.8235 110.3152 108.142 108.1466 108.559 110.1326 106.1051 110.3658 109.7181 110.0975 110.3494 110.4181 109.9917 105.8073 110.3624 109.9838 110.1854 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 6 6 10 10 10 6 6 6 8 8 8 9 9 9 3 3 3 2 5 7 2 4 7 3 3 3 3 3 3 1 1 1 14 14 14 15 15 15 1 1 1 18 18 18 19 19 19 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 10 10 10 10 10 10 3 3 3 9 9 9 4 4 4 5 5 5 12 12 12 13 13 13 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 9 14 15 9 14 15 11 18 19 11 18 19 4 5 7 8 16 17 12 12 12 13 13 13 23 24 25 26 27 28 2 16 17 2 16 17 2 16 17 20 21 22 20 21 22 20 21 22 30.3675 152.5624 -90.6331 -79.8176 42.3773 159.1818 53.259 174.3893 -69.901 162.9463 -75.9234 39.7863 -132.6028 122.1505 -5.5926 -75.6749 163.384 48.4655 79.5221 -173.2305 -46.8103 172.033 61.8438 -62.7067 -65.3899 175.9328 56.3774 56.0009 -66.0397 174.9732 174.9485 -67.3935 53.1375 56.2837 173.9417 -65.5273 -66.9909 50.667 171.1981 61.8074 -178.1707 -58.5519 -54.7306 65.2913 -175.0899 -177.0141 -56.9922 62.6266 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00174 0.00191 0.00206 0.00220 0.00301 0.00323 0.00440 0.00594 0.00795 0.01247 0.03549 0.03843 0.03914 0.04075 0.04334 0.04465 0.04617 0.05378 0.06980 0.07065 0.08513 0.08528 0.08587 0.08606 0.08742 0.09240 0.10293 0.10457 0.11369 0.11474 0.11808 0.12178 0.12541 0.12787 0.13077 0.13552 0.13795 0.14287 0.14357 0.14661 0.14724 0.15249 0.16185 0.16691 0.17890 0.18570 0.18597 0.18621 0.18898 0.19098 0.20184 0.21125 0.22774 0.29379 0.30507 0.30870 0.32670 0.33100 0.33270 0.33323 0.33419 0.33509 0.33641 0.33843 0.34025 0.34217 0.34240 0.34364 0.34479 0.34859 0.35069 0.35521 0.35679 0.37206 0.38356 0.43140 0.47415 0.59960 Angle between quadratic step and forces= 67.62 degrees. 1 2 0.00064291 0.00000013 0.00000007 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 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 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 2.87499 3.52012 3.51053 3.98079 3.50036 3.05143 3.02617 2.80948 2.72854 2.73647 2.87181 2.06095 2.06152 2.05873 2.05330 2.87820 2.06684 2.06167 2.06656 2.06525 2.06308 2.06632 2.05635 2.06284 2.06402 2.06257 2.05590 1.86111 1.87147 1.68401 1.70874 1.86495 1.80000 1.97797 1.75099 1.99784 2.04587 2.08490 2.10145 1.92465 1.85892 1.85935 1.96138 1.94395 1.91094 1.96742 1.83636 1.88191 1.93503 1.95471 1.88252 1.90985 1.83541 1.90233 1.96448 1.96004 1.88681 1.95068 1.91678 1.92536 1.88743 1.88752 1.89471 1.92218 1.85188 1.92625 1.91494 1.92156 1.92596 1.92716 1.91972 1.84669 1.92619 1.91958 1.92310 0.53001 2.66272 -1.58185 -1.39308 0.73962 2.77825 0.92955 3.04367 -1.22000 2.84395 -1.32511 0.69440 -2.31435 2.13193 -0.09761 -1.32078 2.85159 0.84588 1.38792 -3.02344 -0.81699 3.00254 1.07938 -1.09444 -1.14127 3.07061 0.98397 0.97740 -1.15261 3.05386 3.05343 -1.17624 0.92742 0.98234 3.03586 -1.14367 -1.16921 0.88431 2.98797 1.07874 -3.10967 -1.02192 -0.95523 1.13955 -3.05590 -3.08948 -0.99470 1.09304 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -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 -0.00001 0.00002 -0.00005 0.00000 0.00002 -0.00004 0.00004 -0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00006 0.00005 0.00002 0.00001 0.00006 -0.00007 0.00005 -0.00006 0.00000 -0.00001 -0.00000 0.00002 0.00001 -0.00002 -0.00000 -0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00004 -0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00002 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00002 0.00001 -0.00002 -0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00002 0.00003 0.00001 0.00002 0.00004 0.00001 0.00003 0.00004 0.00004 0.00004 0.00005 0.00005 -0.00051 -0.00052 -0.00047 0.00013 0.00013 0.00013 -0.00053 -0.00049 -0.00054 0.00015 0.00020 0.00017 0.00009 0.00007 0.00009 -0.00009 -0.00009 -0.00008 0.00011 0.00011 0.00013 0.00010 0.00010 0.00012 0.00011 0.00011 0.00013 -0.00007 -0.00009 -0.00008 -0.00012 -0.00014 -0.00012 -0.00008 -0.00010 -0.00009 -0.00001 0.00002 -0.00005 0.00000 0.00002 -0.00004 0.00004 -0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00006 0.00005 0.00002 0.00001 0.00006 -0.00007 0.00005 -0.00006 0.00000 -0.00001 -0.00000 0.00002 0.00001 -0.00002 -0.00000 -0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00004 -0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00002 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00002 0.00001 -0.00002 -0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00002 0.00003 0.00001 0.00002 0.00004 0.00001 0.00003 0.00004 0.00004 0.00004 0.00005 0.00005 -0.00051 -0.00052 -0.00047 0.00013 0.00013 0.00013 -0.00053 -0.00049 -0.00054 0.00015 0.00020 0.00017 0.00009 0.00007 0.00009 -0.00009 -0.00009 -0.00008 0.00011 0.00011 0.00013 0.00010 0.00010 0.00012 0.00011 0.00011 0.00013 -0.00007 -0.00009 -0.00008 -0.00012 -0.00014 -0.00012 -0.00008 -0.00010 -0.00009 2.87498 3.52014 3.51048 3.98079 3.50037 3.05140 3.02621 2.80947 2.72855 2.73650 2.87181 2.06095 2.06152 2.05873 2.05330 2.87820 2.06685 2.06167 2.06656 2.06525 2.06308 2.06631 2.05635 2.06285 2.06402 2.06257 2.05590 1.86112 1.87146 1.68402 1.70874 1.86489 1.80006 1.97798 1.75100 1.99790 2.04580 2.08495 2.10138 1.92465 1.85891 1.85935 1.96139 1.94395 1.91093 1.96742 1.83636 1.88188 1.93503 1.95472 1.88253 1.90985 1.83546 1.90233 1.96447 1.96003 1.88679 1.95067 1.91677 1.92538 1.88743 1.88751 1.89472 1.92217 1.85188 1.92624 1.91496 1.92158 1.92594 1.92716 1.91971 1.84668 1.92620 1.91959 1.92310 0.53003 2.66275 -1.58183 -1.39306 0.73966 2.77826 0.92957 3.04370 -1.21996 2.84399 -1.32506 0.69446 -2.31486 2.13141 -0.09808 -1.32064 2.85172 0.84601 1.38740 -3.02393 -0.81753 3.00270 1.07958 -1.09427 -1.14118 3.07068 0.98407 0.97731 -1.15270 3.05377 3.05354 -1.17613 0.92755 0.98244 3.03596 -1.14354 -1.16910 0.88441 2.98810 1.07867 -3.10976 -1.02200 -0.95535 1.13941 -3.05602 -3.08956 -0.99480 1.09295 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000002 0.002170 0.000643 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -6.011761e-09 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 413 A 400 A 400 630 413 65 65 1279.8513998298 28 28 28 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 -0.0296883420 0.000000 4.496497 0.000000 5.015356 2.106541 0.000000 6.458619 3.002893 1.614749 0.000000 5.763389 2.921446 1.601382 2.469560 0.000000 1.521379 4.759368 5.643532 6.891766 6.636428 0.000000 4.310342 3.021307 1.486711 2.608901 2.636796 5.035295 0.000000 1.862766 2.813429 3.509809 5.013555 4.112565 2.721575 3.265907 0.000000 2.782310 1.852309 2.990255 4.195059 4.033545 2.924232 2.991117 1.519699 0.000000 1.857693 4.890442 4.661885 5.972106 5.561717 2.727575 3.494443 2.775388 3.356313 0.000000 2.766381 6.216125 6.015031 7.182525 7.018000 3.098523 4.756961 4.147411 4.571956 1.523076 0.000000 6.781340 3.652485 2.642966 1.443881 3.849411 6.961499 3.119277 5.588130 4.519808 6.145078 7.132460 0.000000 6.806826 4.330739 2.647367 3.015720 1.448080 7.794930 3.298373 5.312572 5.345185 6.326336 7.716660 4.349093 0.000000 2.411192 3.008034 3.038918 4.637075 3.427859 3.567414 2.664974 1.090607 2.181957 2.706517 4.214314 5.369581 4.466024 0.000000 2.411750 3.086516 4.129193 5.618674 4.440131 3.171387 4.162696 1.090911 2.169868 3.713270 5.016289 6.319589 5.693267 1.781397 0.000000 3.039929 2.382680 3.944248 4.980353 4.967255 2.684510 4.038594 2.162382 1.089431 3.969333 4.976001 5.163019 6.331890 3.080802 2.464257 0.000000 2.927811 2.417407 2.947017 3.984163 4.277821 2.951599 2.566403 2.174177 1.086558 2.932975 4.004234 4.028729 5.441304 2.583542 3.077713 1.758854 0.000000 2.389575 5.197355 4.681283 6.069779 5.309388 3.606909 3.484579 3.021885 3.895476 1.093727 2.189524 6.432713 5.901538 2.586295 3.863970 4.651942 3.611004 0.000000 2.441444 4.219780 3.839548 5.017838 4.942470 3.039580 2.626937 2.725350 2.850769 1.090987 2.184305 5.087454 5.723428 2.614142 3.795344 3.582875 2.174081 1.768662 0.000000 2.983945 6.965662 6.836020 8.101021 7.695672 3.421704 5.608329 4.605243 5.277130 2.179663 1.093577 8.146179 8.374236 4.676305 5.321871 5.621654 4.866873 2.526020 3.096066 0.000000 3.746302 6.711963 6.201374 7.228492 7.230475 4.108189 4.815782 4.902497 5.217499 2.154791 1.092882 7.083230 7.762336 4.799926 5.849729 5.726775 4.502345 2.561289 2.504156 1.770474 0.000000 2.931911 6.230263 6.290512 7.360136 7.444849 2.690588 5.138466 4.350956 4.502776 2.160148 1.091735 7.155537 8.265662 4.652275 5.193395 4.696080 3.883331 3.085319 2.545822 1.769597 1.773636 0.000000 6.504266 3.270278 2.943331 2.089798 4.291658 6.470972 3.467360 5.345150 4.071375 6.080485 7.021276 1.093448 5.064536 5.343881 6.030032 4.519327 3.607311 6.527381 5.033108 8.041367 7.089064 6.892971 0.000000 7.868217 4.536095 3.528878 2.034851 4.481337 8.031547 4.100661 6.639468 5.561619 7.206133 8.162278 1.088176 4.765433 6.395319 7.328835 6.158990 5.102677 7.463068 6.144128 9.186076 8.053434 8.180030 1.784001 0.000000 6.526036 4.146865 2.878154 2.091278 4.186990 6.741406 2.800078 5.570822 4.615629 5.622026 6.478171 1.091609 4.551390 5.284264 6.435639 5.333657 3.919324 5.902890 4.546355 7.514207 6.297672 6.542493 1.790961 1.789380 0.000000 6.547022 4.774456 2.888188 3.421065 2.096062 7.621503 3.009893 5.278769 5.449568 5.822591 7.134033 4.567421 1.092232 4.322114 5.792097 6.504206 5.402984 5.293310 5.269485 7.764428 7.075892 7.776219 5.347389 5.059799 4.505776 0.000000 7.591372 4.685050 2.955468 2.701480 2.090201 8.458634 3.732345 6.079375 5.878409 7.033080 8.367672 3.952795 1.091464 5.313108 6.505089 6.823147 5.881540 6.698175 6.312071 9.107466 8.342041 8.850173 4.779951 4.135088 4.250836 1.792731 0.000000 7.297975 4.910078 3.522961 3.971092 2.034411 8.372560 4.221795 5.762241 5.968970 6.976064 8.407500 5.356438 1.087933 4.899987 5.969453 6.917522 6.212682 6.459340 6.489837 8.972707 8.512213 9.003735 6.018393 5.729280 5.622790 1.785711 1.787279 0.000000 C6H15O4PS2 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 0 231.1655609999999 AuxInfo=1/0/N:8;9;10;11;12;13;4;5;6;7;3;1;2;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nS0S0P0O0O0O0O0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.1406,-.2578,-.6453;-1.0163,-1.8121,.0774;-1.8217,.1314,-.0305;-3.1035,.1622,.951;-2.5513,.1442,-1.456;3.6636,-1.0725,.5283;-.8204,1.1989,.2306;1.4091,-.8571,-.9811;.7601,-1.3394,.3056;2.6608,1.4114,.014;3.8347,2.0113,.7768;-2.9051,.3093,2.3736;-3.3852,1.2633,-1.8423;.8725,-.0195,-1.4282;1.4958,-1.6643,-1.7097;1.2505,-2.2398,.6738;.8065,-.5898,1.0908;2.3884,1.9995,-.867;1.7725,1.3046,.6383;4.7035,2.1629,.1302;3.5488,2.9795,1.1953;4.131,1.3527,1.5955;-2.3842,-.565,2.7734;-3.899,.3766,2.8116;-2.3346,1.2155,2.5859;-2.821,2.1967,-1.7848;-4.266,1.3117,-1.1996;-3.6814,1.0707,-2.8713; 0.9119266 0.2744542 0.2645639 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= 400 RedAO= T EigKep= 2.07D-05 NBF= 400 NBsUse= 400 1.00D-06 EigRej= -1.00D+00 NBFU= 400 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= 412 411 411 412 412 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -1676.59221844168 -1676.59221844 1 1.672869739994e+03 -6.526789048796e+03 1.897505378873e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246377035 LenY= 4246206025 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= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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. 8653 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=3251554239. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 80200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 4246732800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 2.50D-14 1.15D-09 XBig12= 1.29D+02 2.87D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.50D-14 1.15D-09 XBig12= 3.25D+01 6.03D-01. 84 vectors produced by pass 2 Test12= 2.50D-14 1.15D-09 XBig12= 3.79D-01 1.13D-01. 84 vectors produced by pass 3 Test12= 2.50D-14 1.15D-09 XBig12= 1.54D-03 4.64D-03. 84 vectors produced by pass 4 Test12= 2.50D-14 1.15D-09 XBig12= 4.87D-06 2.10D-04. 72 vectors produced by pass 5 Test12= 2.50D-14 1.15D-09 XBig12= 6.08D-09 5.89D-06. 16 vectors produced by pass 6 Test12= 2.50D-14 1.15D-09 XBig12= 6.25D-12 1.91D-07. 3 vectors produced by pass 7 Test12= 2.50D-14 1.15D-09 XBig12= 6.16D-15 1.04D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 511 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 150.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 174.496 -0.980 145.226 4.079 -0.445 131.689 227.350 -5.051 226.552 12.505 -3.301 194.487 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT17434.300S 2024-05-16T22:09:22.000 -88.94392 -88.87088 -77.19728 -19.17198 -19.17187 -19.10424 -19.07873 -10.24496 -10.24371 -10.22235 -10.20955 -10.19895 -10.16958 -8.02121 -7.95749 -6.67964 -5.98385 -5.98256 -5.97710 -5.92108 -5.91766 -5.91147 -4.84199 -4.84119 -4.84006 -1.10256 -1.05475 -1.00631 -0.99002 -0.83213 -0.79468 -0.76199 -0.73639 -0.72008 -0.67766 -0.63296 -0.58832 -0.58196 -0.53759 -0.51381 -0.49559 -0.49136 -0.47741 -0.47572 -0.46563 -0.46373 -0.45325 -0.43207 -0.43156 -0.42075 -0.39166 -0.38540 -0.38042 -0.37805 -0.37164 -0.36862 -0.35908 -0.34902 -0.34629 -0.33117 -0.31567 -0.30900 -0.27710 -0.26414 -0.22967 -0.02380 -0.00864 -0.00280 0.00257 0.01184 0.01267 0.01760 0.02780 0.03044 0.03345 0.04060 0.04325 0.04632 0.04861 0.05474 0.05755 0.06052 0.06570 0.06880 0.07178 0.07631 0.07995 0.08695 0.09210 0.09761 0.10467 0.10888 0.11176 0.11500 0.11895 0.11969 0.12262 0.13012 0.13104 0.13973 0.14123 0.14501 0.15321 0.15553 0.15831 0.16190 0.17070 0.17375 0.17531 0.17901 0.18542 0.19019 0.19479 0.19574 0.20774 0.20916 0.21215 0.22195 0.22568 0.22837 0.23049 0.24074 0.24566 0.25097 0.25659 0.26411 0.26669 0.27270 0.28487 0.28706 0.29631 0.29906 0.30435 0.31299 0.32233 0.32335 0.32708 0.33464 0.33777 0.34203 0.34423 0.35329 0.35660 0.36442 0.36702 0.37471 0.37978 0.38687 0.39604 0.39801 0.41147 0.41662 0.42266 0.42649 0.43519 0.44193 0.44587 0.46865 0.47164 0.48788 0.49685 0.52026 0.52788 0.53064 0.53594 0.55177 0.55867 0.57024 0.57546 0.60167 0.60845 0.62576 0.63335 0.63797 0.64268 0.65504 0.65881 0.66611 0.67235 0.68822 0.68936 0.69805 0.70933 0.71673 0.71921 0.72979 0.74325 0.76181 0.77873 0.79106 0.79429 0.80533 0.81732 0.83963 0.84565 0.86551 0.86934 0.88142 0.90942 0.92893 0.93300 0.93677 0.96344 0.97711 0.99337 1.00833 1.01100 1.03298 1.03997 1.04272 1.05272 1.06911 1.07313 1.08748 1.11538 1.12498 1.13654 1.14724 1.17509 1.18496 1.19762 1.20402 1.21127 1.21425 1.22379 1.23997 1.26138 1.27687 1.30724 1.31426 1.35672 1.37450 1.40678 1.42687 1.43608 1.46639 1.47776 1.51869 1.52554 1.53541 1.54733 1.54852 1.55468 1.55856 1.56394 1.56931 1.57875 1.59060 1.59581 1.61569 1.61683 1.62700 1.63183 1.64725 1.65771 1.66686 1.67362 1.67792 1.68294 1.69447 1.70464 1.71308 1.72400 1.73371 1.73963 1.76112 1.77940 1.80154 1.81817 1.85675 1.86461 1.87158 1.89700 1.91275 1.94453 1.95068 1.98148 1.99378 2.00141 2.02863 2.03552 2.06042 2.09756 2.10684 2.11333 2.12294 2.13791 2.15851 2.16099 2.17423 2.20095 2.23690 2.28767 2.32342 2.34709 2.40663 2.41685 2.45434 2.45952 2.47021 2.47926 2.48384 2.48654 2.50937 2.51417 2.53548 2.54105 2.55121 2.55952 2.57709 2.58930 2.59649 2.60377 2.62292 2.64125 2.66194 2.68186 2.70754 2.72166 2.74492 2.75922 2.77216 2.79624 2.81663 2.82374 2.86493 2.88062 2.88865 2.90056 2.93321 2.94830 2.95354 2.95751 2.97412 2.97785 2.98564 3.01503 3.07285 3.07858 3.09518 3.09974 3.12070 3.14829 3.16791 3.23429 3.29506 3.33074 3.40287 3.50753 3.58485 3.73402 3.75073 3.76088 3.76861 3.78347 3.78868 3.79479 3.79679 3.82298 3.97265 4.01074 4.09958 4.16443 4.97518 4.99806 5.03681 5.04263 5.07978 5.12638 5.12991 5.15645 5.19162 5.27592 5.44670 5.47045 7.26910 7.93729 8.03175 13.94280 13.97208 14.07354 17.33211 17.38746 17.40128 17.41821 17.45904 17.46352 23.83674 23.85643 23.85906 23.88172 23.88880 23.95692 49.87120 49.87709 49.92588 49.92934 163.37938 189.12433 189.17913 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 S S P O O O O C C C C C C H H H H H H H H H H H H H H H 0.734040 0.217340 -0.010761 -0.199794 -0.124962 -0.465924 -0.311344 -0.566664 -0.455927 -0.496312 -0.588166 -0.221862 -0.316865 0.211761 0.213026 0.221129 0.214524 0.194791 0.234425 0.150399 0.150051 0.182980 0.173719 0.164375 0.180848 0.173924 0.176459 0.164790 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 S S P O O O O C C C C C C 0.734040 0.217340 -0.010761 -0.199794 -0.124962 -0.465924 -0.311344 -0.141876 -0.020274 -0.067096 -0.104737 0.297080 0.198308 0.00000 -1.65336332e+00 1.03128466e+00 -2.88952237e-01 1.74495731e+02 -9.79627499e-01 1.45225804e+02 4.07889868e+00 -4.45427213e-01 1.31689476e+02 -4.4721 -3.7592 -3.0004 -0.0011 0.0019 0.0032 14.9011 30.3980 45.2562 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.5969 30.3904 45.2552 66.7293 73.9984 93.8395 113.2669 117.1487 122.0539 148.1838 169.7437 182.0180 210.9945 221.0540 234.2334 244.6590 292.6395 304.1467 314.3943 375.5947 394.4634 409.2945 456.1561 465.5510 583.1967 595.7948 650.2662 700.7576 755.9947 768.1887 786.5855 805.5720 953.8311 980.4827 1012.9541 1036.0195 1039.7721 1056.1860 1061.5806 1070.2637 1146.2765 1167.4856 1173.7778 1189.9633 1192.8325 1229.4565 1246.6340 1266.6309 1299.0190 1314.7737 1335.2117 1416.6958 1456.2265 1465.7470 1469.4884 1470.7867 1471.8248 1491.5141 1491.8698 1494.9225 1500.4491 1502.0328 1505.0185 3029.7556 3030.0162 3037.3832 3048.4729 3068.4379 3089.7000 3099.2872 3106.1452 3106.7767 3115.0750 3119.5683 3126.8835 3144.1052 3147.2158 3158.1575 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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) 0 1-A -1676.5922184 4.999E-9 2.945E-6 0.2202611 0.2382083 -1676.3540101 -1676.353066 -1676.420591 -2.3190555,3.2337018,-0.9146463,-6.6978413,1.5555189,1.4072599 C01 [X(C6H15O4P1S2)] 1.46367 0.7975155 -1.0499004 0.6767423 0.0993309 -0.1344544 0.4926308 0.7778457 -0.3261658 -0.188349 -0.1611637 0.7162684 -0.4971407 -0.0009449 0.1160354 -0.0175521 -0.1927436 0.09545 0.2649756 0.0939032 -0.3973661 2.4333966 -0.049967 -0.5020265 0.4307323 2.2698921 -0.3411972 -0.5568819 -0.0222188 1.8674432 -1.2321142 0.4376591 0.3319675 0.4464537 -1.2477975 -0.2231786 0.3273316 -0.2247822 -0.6276382 -0.8659371 -0.5056373 0.268379 -0.6346165 -1.5568094 0.3991347 0.3058715 0.3246706 -0.7482186 -0.6114369 0.0001225 0.0396047 -0.4379485 -0.8915175 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0.0278907 0.0693711 -0.0322516 0.0290643 -0.0634877 -0.1063954 -0.0033011 0.022906 -0.0414728 0.0297698 171.1444942|11.8730019|135.6358233|-1.2385908|-3.6364018|144.6306932 0.000000452 -0.000004898 -0.000003973 0.000003286 -0.000001704 -0.000000041 0.000003641 -0.000012038 -0.000004422 -0.000007611 0.000005890 -0.000003413 -0.000001200 0.000007272 0.000005513 -0.000000927 0.000003322 -0.000001586 0.000003506 0.000003764 0.000001003 0.000002918 0.000000444 0.000001718 -0.000004698 0.000001048 0.000000264 -0.000004604 0.000000944 0.000006822 0.000001170 -0.000001478 0.000002460 0.000001018 -0.000005321 0.000006061 0.000002872 0.000000851 -0.000007082 -0.000000065 0.000001593 -0.000000605 0.000000598 0.000001309 -0.000001040 0.000000174 0.000000561 0.000000032 0.000000295 -0.000000284 0.000001092 0.000001637 0.000000234 -0.000003245 -0.000000449 0.000000878 0.000000263 -0.000000398 0.000000285 0.000000485 0.000000069 0.000000541 0.000000071 -0.000001166 -0.000000214 -0.000000372 0.000000009 0.000000330 0.000000495 -0.000000393 -0.000000394 -0.000000428 -0.000000010 -0.000000503 -0.000000164 -0.000000129 -0.000000847 -0.000000031 -0.000000058 -0.000001039 0.000000350 0.000000062 -0.000000547 -0.000000227 231.1655609999999 AuxInfo=1/0/N:8;9;10;11;12;13;4;5;6;7;3;1;2;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nS0S0P0O0O0O0O0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.2373,.0047,.5084;1.1132,-.1519,1.6339;1.6915,.4715,-.2933;3.1223,-.2126,-.597;2.1427,1.9908,-.0642;-3.4542,-1.3794,1.1014;.6557,.2186,-1.3294;-1.5466,.5612,1.0577;-.6287,-.6373,1.2327;-2.81,-.2258,-1.2848;-3.8771,-1.0824,-1.9537;3.1747,-1.594,-1.014;2.7783,2.7354,-1.1312;-1.1854,1.2531,.2959;-1.6862,1.096,1.9983;-.9531,-1.2557,2.0689;-.6035,-1.2635,.3451;-2.7625,.785,-1.6997;-1.8162,-.6698,-1.3588;-4.8603,-.6047,-1.9203;-3.6153,-1.2492,-3.0015;-3.9526,-2.0511,-1.4559;2.8237,-2.244,-.2078;4.2206,-1.8055,-1.2272;2.567,-1.7441,-1.9083;2.1458,2.7405,-2.0216;3.753,2.3009,-1.3602;2.8983,3.749,-.7546; Gaussian 16 16-May-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(C6H15O4PS2)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 231.1655609999999 AuxInfo=1/0/N:8;9;10;11;12;13;4;5;6;7;3;1;2;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nS0S0P0O0O0O0O0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.2373,.0047,.5084;1.1132,-.1519,1.6339;1.6915,.4715,-.2933;3.1223,-.2126,-.597;2.1427,1.9908,-.0642;-3.4542,-1.3794,1.1014;.6557,.2186,-1.3294;-1.5466,.5612,1.0577;-.6287,-.6372,1.2327;-2.81,-.2258,-1.2848;-3.8771,-1.0824,-1.9537;3.1747,-1.594,-1.014;2.7783,2.7354,-1.1312;-1.1854,1.2531,.2959;-1.6862,1.096,1.9983;-.9531,-1.2557,2.0689;-.6035,-1.2635,.3451;-2.7625,.785,-1.6997;-1.8162,-.6698,-1.3588;-4.8603,-.6047,-1.9203;-3.6153,-1.2492,-3.0015;-3.9526,-2.0511,-1.4559;2.8237,-2.244,-.2078;4.2206,-1.8055,-1.2272;2.567,-1.7441,-1.9083;2.1458,2.7405,-2.0216;3.753,2.3009,-1.3602;2.8983,3.749,-.7546; oldchk=/home/apulgar/almacen/pesticidas/G1_new2/Oxydemeton-methyl/gaussian/gas/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Oxydemeton-methyl CONF252 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 32 32 31 16 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 413 A 400 A 400 630 413 65 65 1279.8513998298 28 28 28 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 -0.0296883420 0.000000 4.496497 0.000000 5.015356 2.106541 0.000000 6.458619 3.002893 1.614749 0.000000 5.763389 2.921446 1.601382 2.469560 0.000000 1.521379 4.759368 5.643532 6.891766 6.636428 0.000000 4.310342 3.021307 1.486711 2.608901 2.636796 5.035295 0.000000 1.862766 2.813429 3.509809 5.013555 4.112565 2.721575 3.265907 0.000000 2.782310 1.852309 2.990255 4.195059 4.033545 2.924232 2.991117 1.519699 0.000000 1.857693 4.890442 4.661885 5.972106 5.561717 2.727575 3.494443 2.775388 3.356313 0.000000 2.766381 6.216125 6.015031 7.182525 7.018000 3.098523 4.756961 4.147411 4.571956 1.523076 0.000000 6.781340 3.652485 2.642966 1.443881 3.849411 6.961499 3.119277 5.588130 4.519808 6.145078 7.132460 0.000000 6.806826 4.330739 2.647367 3.015720 1.448080 7.794930 3.298373 5.312572 5.345185 6.326336 7.716660 4.349093 0.000000 2.411192 3.008034 3.038918 4.637075 3.427859 3.567414 2.664974 1.090607 2.181957 2.706517 4.214314 5.369581 4.466024 0.000000 2.411750 3.086516 4.129193 5.618674 4.440131 3.171387 4.162696 1.090911 2.169868 3.713270 5.016289 6.319589 5.693267 1.781397 0.000000 3.039929 2.382680 3.944248 4.980353 4.967255 2.684510 4.038594 2.162382 1.089431 3.969333 4.976001 5.163019 6.331890 3.080802 2.464257 0.000000 2.927811 2.417407 2.947017 3.984163 4.277821 2.951599 2.566403 2.174177 1.086558 2.932975 4.004234 4.028729 5.441304 2.583542 3.077713 1.758854 0.000000 2.389575 5.197355 4.681283 6.069779 5.309388 3.606909 3.484579 3.021885 3.895476 1.093727 2.189524 6.432713 5.901538 2.586295 3.863970 4.651942 3.611004 0.000000 2.441444 4.219780 3.839548 5.017838 4.942470 3.039580 2.626937 2.725350 2.850769 1.090987 2.184305 5.087454 5.723428 2.614142 3.795344 3.582875 2.174081 1.768662 0.000000 2.983945 6.965662 6.836020 8.101021 7.695672 3.421704 5.608329 4.605243 5.277130 2.179663 1.093577 8.146179 8.374236 4.676305 5.321871 5.621654 4.866873 2.526020 3.096066 0.000000 3.746302 6.711963 6.201374 7.228492 7.230475 4.108189 4.815782 4.902497 5.217499 2.154791 1.092882 7.083230 7.762336 4.799926 5.849729 5.726775 4.502345 2.561289 2.504156 1.770474 0.000000 2.931911 6.230263 6.290512 7.360136 7.444849 2.690588 5.138466 4.350956 4.502776 2.160148 1.091735 7.155537 8.265662 4.652275 5.193395 4.696080 3.883331 3.085319 2.545822 1.769597 1.773636 0.000000 6.504266 3.270278 2.943331 2.089798 4.291658 6.470972 3.467360 5.345150 4.071375 6.080485 7.021276 1.093448 5.064536 5.343881 6.030032 4.519327 3.607311 6.527381 5.033108 8.041367 7.089064 6.892971 0.000000 7.868217 4.536095 3.528878 2.034851 4.481337 8.031547 4.100661 6.639468 5.561619 7.206133 8.162278 1.088176 4.765433 6.395319 7.328835 6.158990 5.102677 7.463068 6.144128 9.186076 8.053434 8.180030 1.784001 0.000000 6.526036 4.146865 2.878154 2.091278 4.186990 6.741406 2.800078 5.570822 4.615629 5.622026 6.478171 1.091609 4.551390 5.284264 6.435639 5.333657 3.919324 5.902890 4.546355 7.514207 6.297672 6.542493 1.790961 1.789380 0.000000 6.547022 4.774456 2.888188 3.421065 2.096062 7.621503 3.009893 5.278769 5.449568 5.822591 7.134033 4.567421 1.092232 4.322114 5.792097 6.504206 5.402984 5.293310 5.269485 7.764428 7.075892 7.776219 5.347389 5.059799 4.505776 0.000000 7.591372 4.685050 2.955468 2.701480 2.090201 8.458634 3.732345 6.079375 5.878409 7.033080 8.367672 3.952795 1.091464 5.313108 6.505089 6.823147 5.881540 6.698175 6.312071 9.107466 8.342041 8.850173 4.779951 4.135088 4.250836 1.792731 0.000000 7.297975 4.910078 3.522961 3.971092 2.034411 8.372560 4.221795 5.762241 5.968970 6.976064 8.407500 5.356438 1.087933 4.899987 5.969453 6.917522 6.212682 6.459340 6.489837 8.972707 8.512213 9.003735 6.018393 5.729280 5.622790 1.785711 1.787279 0.000000 C6H15O4PS2 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 0 231.1655609999999 AuxInfo=1/0/N:8;9;10;11;12;13;4;5;6;7;3;1;2;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nS0S0P0O0O0O0O0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.1406,-.2578,-.6453;-1.0163,-1.8121,.0774;-1.8217,.1314,-.0305;-3.1035,.1622,.951;-2.5513,.1442,-1.456;3.6636,-1.0725,.5283;-.8204,1.1989,.2306;1.4091,-.8571,-.9811;.7601,-1.3394,.3056;2.6608,1.4114,.014;3.8347,2.0113,.7768;-2.9051,.3093,2.3736;-3.3852,1.2633,-1.8423;.8725,-.0195,-1.4282;1.4958,-1.6643,-1.7097;1.2505,-2.2398,.6738;.8065,-.5898,1.0908;2.3884,1.9995,-.867;1.7725,1.3046,.6383;4.7035,2.1629,.1302;3.5488,2.9795,1.1953;4.131,1.3527,1.5955;-2.3842,-.565,2.7734;-3.899,.3766,2.8116;-2.3346,1.2155,2.5859;-2.821,2.1967,-1.7848;-4.266,1.3117,-1.1996;-3.6814,1.0707,-2.8713; 0.9119266 0.2744542 0.2645639 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= 400 RedAO= T EigKep= 2.07D-05 NBF= 400 NBsUse= 400 1.00D-06 EigRej= -1.00D+00 NBFU= 400 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= 412 411 411 412 412 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -1676.59221844169 -1676.59221844 1 1.672869735963e+03 -6.526789045780e+03 1.897505379887e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246377035 LenY= 4246206025 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. PT746S 2024-05-16T22:10:36.000 -88.94392 -88.87088 -77.19728 -19.17198 -19.17187 -19.10424 -19.07873 -10.24496 -10.24371 -10.22235 -10.20955 -10.19895 -10.16958 -8.02121 -7.95749 -6.67964 -5.98385 -5.98256 -5.97710 -5.92108 -5.91766 -5.91147 -4.84199 -4.84119 -4.84006 -1.10256 -1.05475 -1.00631 -0.99002 -0.83213 -0.79468 -0.76199 -0.73639 -0.72008 -0.67766 -0.63296 -0.58832 -0.58196 -0.53759 -0.51381 -0.49559 -0.49136 -0.47741 -0.47572 -0.46563 -0.46373 -0.45325 -0.43207 -0.43156 -0.42075 -0.39166 -0.38540 -0.38042 -0.37805 -0.37164 -0.36862 -0.35908 -0.34902 -0.34629 -0.33117 -0.31567 -0.30900 -0.27710 -0.26414 -0.22967 -0.02380 -0.00864 -0.00280 0.00257 0.01184 0.01267 0.01760 0.02780 0.03044 0.03345 0.04060 0.04325 0.04632 0.04861 0.05474 0.05755 0.06052 0.06570 0.06880 0.07178 0.07631 0.07995 0.08695 0.09210 0.09761 0.10467 0.10888 0.11176 0.11500 0.11895 0.11969 0.12262 0.13012 0.13104 0.13973 0.14123 0.14501 0.15321 0.15553 0.15831 0.16190 0.17070 0.17375 0.17531 0.17901 0.18542 0.19019 0.19479 0.19574 0.20774 0.20916 0.21215 0.22195 0.22568 0.22837 0.23049 0.24074 0.24566 0.25097 0.25659 0.26411 0.26669 0.27270 0.28487 0.28706 0.29631 0.29906 0.30435 0.31299 0.32233 0.32335 0.32708 0.33464 0.33777 0.34203 0.34423 0.35329 0.35660 0.36442 0.36702 0.37471 0.37978 0.38687 0.39604 0.39801 0.41147 0.41662 0.42266 0.42649 0.43519 0.44193 0.44587 0.46865 0.47164 0.48788 0.49685 0.52026 0.52788 0.53064 0.53594 0.55177 0.55867 0.57024 0.57546 0.60167 0.60845 0.62576 0.63335 0.63797 0.64268 0.65504 0.65881 0.66611 0.67235 0.68822 0.68936 0.69805 0.70933 0.71673 0.71921 0.72979 0.74325 0.76181 0.77873 0.79106 0.79429 0.80533 0.81732 0.83963 0.84565 0.86551 0.86934 0.88142 0.90942 0.92893 0.93300 0.93677 0.96344 0.97711 0.99337 1.00833 1.01100 1.03298 1.03997 1.04272 1.05272 1.06911 1.07313 1.08748 1.11538 1.12498 1.13654 1.14724 1.17509 1.18496 1.19762 1.20402 1.21127 1.21425 1.22379 1.23997 1.26138 1.27687 1.30724 1.31426 1.35672 1.37450 1.40678 1.42687 1.43608 1.46639 1.47776 1.51869 1.52554 1.53541 1.54733 1.54852 1.55468 1.55856 1.56394 1.56931 1.57875 1.59060 1.59581 1.61569 1.61683 1.62700 1.63183 1.64725 1.65771 1.66686 1.67362 1.67792 1.68294 1.69447 1.70464 1.71308 1.72400 1.73371 1.73963 1.76112 1.77940 1.80154 1.81817 1.85675 1.86461 1.87158 1.89700 1.91275 1.94453 1.95068 1.98148 1.99378 2.00141 2.02863 2.03552 2.06042 2.09756 2.10684 2.11333 2.12294 2.13791 2.15851 2.16099 2.17423 2.20095 2.23690 2.28767 2.32342 2.34709 2.40663 2.41685 2.45434 2.45952 2.47021 2.47926 2.48384 2.48654 2.50937 2.51417 2.53548 2.54105 2.55121 2.55952 2.57709 2.58930 2.59649 2.60377 2.62292 2.64125 2.66194 2.68186 2.70754 2.72166 2.74492 2.75922 2.77216 2.79624 2.81663 2.82374 2.86493 2.88062 2.88865 2.90056 2.93321 2.94830 2.95354 2.95751 2.97412 2.97785 2.98564 3.01503 3.07285 3.07858 3.09518 3.09974 3.12070 3.14829 3.16791 3.23429 3.29506 3.33074 3.40287 3.50753 3.58485 3.73402 3.75073 3.76088 3.76861 3.78347 3.78868 3.79479 3.79679 3.82298 3.97265 4.01074 4.09958 4.16443 4.97518 4.99806 5.03681 5.04263 5.07978 5.12638 5.12991 5.15645 5.19162 5.27592 5.44670 5.47045 7.26910 7.93729 8.03175 13.94280 13.97208 14.07354 17.33211 17.38746 17.40128 17.41821 17.45904 17.46352 23.83674 23.85643 23.85906 23.88172 23.88880 23.95692 49.87120 49.87709 49.92588 49.92934 163.37938 189.12433 189.17913 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 S S P O O O O C C C C C C H H H H H H H H H H H H H H H 0.734040 0.217340 -0.010761 -0.199793 -0.124961 -0.465924 -0.311344 -0.566665 -0.455928 -0.496312 -0.588166 -0.221862 -0.316865 0.211761 0.213026 0.221129 0.214524 0.194791 0.234425 0.150399 0.150051 0.182980 0.173718 0.164375 0.180848 0.173924 0.176459 0.164790 -0.00000 -4.2024 2.6213 -0.7344 5.0071 -107.9431 -102.3482 -93.7015 3.4474 -6.3478 -0.7339 -6.6121 -1.0173 7.6294 3.4474 -6.3478 -0.7339 -118.0191 4.7671 9.6645 -5.5093 64.7714 -18.1313 -33.2953 10.6693 -6.5973 16.4967 -4297.3699 -944.0793 -728.8138 70.5283 -41.5245 -24.3284 -4.2910 -17.0775 -6.6217 -849.8905 -739.3543 -280.3977 2.8029 3.8620 -34.3167 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON21 APULGAR 2024-05-16T00:00:00.000 0 Wavefunction Oxydemeton-methyl CONF252 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1676.5922184 RMSD=6.613e-09 Dipole=1.4636708,0.7975156,-1.0499013 Quadrupole=-2.3190237,3.2336881,-0.9146643,-6.6978377,1.55552,1.4072573 PG=C01 [X(C6H15O4P1S2)] 0 -3.2372895161 0.00470728 0.5083909672 0 1.1132363794 -0.1519057238 1.6339481487 0 1.6915143938 0.4715044267 -0.2933480692 0 3.1223144324 -0.2126013274 -0.5970356869 0 2.1426794954 1.9908371962 -0.0642114865 0 -3.4541680431 -1.3794364767 1.101436034 0 0.6557356701 0.2185887359 -1.3294487344 0 -1.5466006231 0.5612446272 1.0576937609 0 -0.628734955 -0.637250231 1.2326708089 0 -2.8100483004 -0.2257956741 -1.284751001 0 -3.8770923765 -1.0823667518 -1.9536790438 0 3.1746619512 -1.5939756346 -1.0139959112 0 2.7783372835 2.7354360433 -1.1311919568 0 -1.1854293194 1.2531391216 0.2959445909 0 -1.6861722463 1.0959562147 1.9982735526 0 -0.9530923848 -1.2556756512 2.0688540374 0 -0.6034690735 -1.2635241502 0.3451170614 0 -2.7624997316 0.7850374808 -1.69971365 0 -1.8162495877 -0.6697961603 -1.358783534 0 -4.8602796191 -0.6047290724 -1.9202754402 0 -3.6152586082 -1.2492391453 -3.0015282283 0 -3.9525774482 -2.051059491 -1.4558617197 0 2.8237189668 -2.2440054662 -0.2078138141 0 4.2205686571 -1.8054999648 -1.2272174816 0 2.5670294866 -1.744134061 -1.9083370412 0 2.1458342935 2.7404810559 -2.0216329415 0 3.753047595 2.3009218537 -1.3601680356 0 2.8982892688 3.7490345799 -0.7545907867 Gaussian 16 16-May-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(C6H15O4PS2)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=checkguess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 231.1655609999999 AuxInfo=1/0/N:8;9;10;11;12;13;4;5;6;7;3;1;2;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nS0S0P0O0O0O0O0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.2373,.0047,.5084;1.1132,-.1519,1.6339;1.6915,.4715,-.2933;3.1223,-.2126,-.597;2.1427,1.9908,-.0642;-3.4542,-1.3794,1.1014;.6557,.2186,-1.3294;-1.5466,.5612,1.0577;-.6287,-.6372,1.2327;-2.81,-.2258,-1.2848;-3.8771,-1.0824,-1.9537;3.1747,-1.594,-1.014;2.7783,2.7354,-1.1312;-1.1854,1.2531,.2959;-1.6862,1.096,1.9983;-.9531,-1.2557,2.0689;-.6035,-1.2635,.3451;-2.7625,.785,-1.6997;-1.8162,-.6698,-1.3588;-4.8603,-.6047,-1.9203;-3.6153,-1.2492,-3.0015;-3.9526,-2.0511,-1.4559;2.8237,-2.244,-.2078;4.2206,-1.8055,-1.2272;2.567,-1.7441,-1.9083;2.1458,2.7405,-2.0216;3.753,2.3009,-1.3602;2.8983,3.749,-.7546; oldchk=/home/apulgar/almacen/pesticidas/G1_new2/Oxydemeton-methyl/gaussian/gas/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum Oxydemeton-methyl CONF252 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 32 32 31 16 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 413 A 400 A 400 630 413 65 65 1279.8513998298 28 28 28 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 -0.0296883420 0.000000 4.496497 0.000000 5.015356 2.106541 0.000000 6.458619 3.002893 1.614749 0.000000 5.763389 2.921446 1.601382 2.469560 0.000000 1.521379 4.759368 5.643532 6.891766 6.636428 0.000000 4.310342 3.021307 1.486711 2.608901 2.636796 5.035295 0.000000 1.862766 2.813429 3.509809 5.013555 4.112565 2.721575 3.265907 0.000000 2.782310 1.852309 2.990255 4.195059 4.033545 2.924232 2.991117 1.519699 0.000000 1.857693 4.890442 4.661885 5.972106 5.561717 2.727575 3.494443 2.775388 3.356313 0.000000 2.766381 6.216125 6.015031 7.182525 7.018000 3.098523 4.756961 4.147411 4.571956 1.523076 0.000000 6.781340 3.652485 2.642966 1.443881 3.849411 6.961499 3.119277 5.588130 4.519808 6.145078 7.132460 0.000000 6.806826 4.330739 2.647367 3.015720 1.448080 7.794930 3.298373 5.312572 5.345185 6.326336 7.716660 4.349093 0.000000 2.411192 3.008034 3.038918 4.637075 3.427859 3.567414 2.664974 1.090607 2.181957 2.706517 4.214314 5.369581 4.466024 0.000000 2.411750 3.086516 4.129193 5.618674 4.440131 3.171387 4.162696 1.090911 2.169868 3.713270 5.016289 6.319589 5.693267 1.781397 0.000000 3.039929 2.382680 3.944248 4.980353 4.967255 2.684510 4.038594 2.162382 1.089431 3.969333 4.976001 5.163019 6.331890 3.080802 2.464257 0.000000 2.927811 2.417407 2.947017 3.984163 4.277821 2.951599 2.566403 2.174177 1.086558 2.932975 4.004234 4.028729 5.441304 2.583542 3.077713 1.758854 0.000000 2.389575 5.197355 4.681283 6.069779 5.309388 3.606909 3.484579 3.021885 3.895476 1.093727 2.189524 6.432713 5.901538 2.586295 3.863970 4.651942 3.611004 0.000000 2.441444 4.219780 3.839548 5.017838 4.942470 3.039580 2.626937 2.725350 2.850769 1.090987 2.184305 5.087454 5.723428 2.614142 3.795344 3.582875 2.174081 1.768662 0.000000 2.983945 6.965662 6.836020 8.101021 7.695672 3.421704 5.608329 4.605243 5.277130 2.179663 1.093577 8.146179 8.374236 4.676305 5.321871 5.621654 4.866873 2.526020 3.096066 0.000000 3.746302 6.711963 6.201374 7.228492 7.230475 4.108189 4.815782 4.902497 5.217499 2.154791 1.092882 7.083230 7.762336 4.799926 5.849729 5.726775 4.502345 2.561289 2.504156 1.770474 0.000000 2.931911 6.230263 6.290512 7.360136 7.444849 2.690588 5.138466 4.350956 4.502776 2.160148 1.091735 7.155537 8.265662 4.652275 5.193395 4.696080 3.883331 3.085319 2.545822 1.769597 1.773636 0.000000 6.504266 3.270278 2.943331 2.089798 4.291658 6.470972 3.467360 5.345150 4.071375 6.080485 7.021276 1.093448 5.064536 5.343881 6.030032 4.519327 3.607311 6.527381 5.033108 8.041367 7.089064 6.892971 0.000000 7.868217 4.536095 3.528878 2.034851 4.481337 8.031547 4.100661 6.639468 5.561619 7.206133 8.162278 1.088176 4.765433 6.395319 7.328835 6.158990 5.102677 7.463068 6.144128 9.186076 8.053434 8.180030 1.784001 0.000000 6.526036 4.146865 2.878154 2.091278 4.186990 6.741406 2.800078 5.570822 4.615629 5.622026 6.478171 1.091609 4.551390 5.284264 6.435639 5.333657 3.919324 5.902890 4.546355 7.514207 6.297672 6.542493 1.790961 1.789380 0.000000 6.547022 4.774456 2.888188 3.421065 2.096062 7.621503 3.009893 5.278769 5.449568 5.822591 7.134033 4.567421 1.092232 4.322114 5.792097 6.504206 5.402984 5.293310 5.269485 7.764428 7.075892 7.776219 5.347389 5.059799 4.505776 0.000000 7.591372 4.685050 2.955468 2.701480 2.090201 8.458634 3.732345 6.079375 5.878409 7.033080 8.367672 3.952795 1.091464 5.313108 6.505089 6.823147 5.881540 6.698175 6.312071 9.107466 8.342041 8.850173 4.779951 4.135088 4.250836 1.792731 0.000000 7.297975 4.910078 3.522961 3.971092 2.034411 8.372560 4.221795 5.762241 5.968970 6.976064 8.407500 5.356438 1.087933 4.899987 5.969453 6.917522 6.212682 6.459340 6.489837 8.972707 8.512213 9.003735 6.018393 5.729280 5.622790 1.785711 1.787279 0.000000 C6H15O4PS2 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 0 231.1655609999999 AuxInfo=1/0/N:8;9;10;11;12;13;4;5;6;7;3;1;2;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nS0S0P0O0O0O0O0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.1406,-.2578,-.6453;-1.0163,-1.8121,.0774;-1.8217,.1314,-.0305;-3.1035,.1622,.951;-2.5513,.1442,-1.456;3.6636,-1.0725,.5283;-.8204,1.1989,.2306;1.4091,-.8571,-.9811;.7601,-1.3394,.3056;2.6608,1.4114,.014;3.8347,2.0113,.7768;-2.9051,.3093,2.3736;-3.3852,1.2633,-1.8423;.8725,-.0195,-1.4282;1.4958,-1.6643,-1.7097;1.2505,-2.2398,.6738;.8065,-.5898,1.0908;2.3884,1.9995,-.867;1.7725,1.3046,.6383;4.7035,2.1629,.1302;3.5488,2.9795,1.1953;4.131,1.3527,1.5955;-2.3842,-.565,2.7734;-3.899,.3766,2.8116;-2.3346,1.2155,2.5859;-2.821,2.1967,-1.7848;-4.266,1.3117,-1.1996;-3.6814,1.0707,-2.8713; 0.9119266 0.2744542 0.2645639 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= 400 RedAO= T EigKep= 2.07D-05 NBF= 400 NBsUse= 400 1.00D-06 EigRej= -1.00D+00 NBFU= 400 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= 412 411 411 412 412 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -1676.59221844168 -1676.59221844 1 1.672869735963e+03 -6.526789045780e+03 1.897505379887e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246377035 LenY= 4246206025 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.8005 258.27 0.0105 0.000 65 66 0.66810 65 67 -0.17128 -1676.41580297 2 Singlet-A 5.2896 234.39 0.0154 0.000 63 66 0.11493 64 66 -0.13319 65 66 0.16587 65 67 0.60935 65 68 -0.17693 65 72 0.10347 3 Singlet-A 5.5194 224.63 0.0091 0.000 63 66 -0.35022 64 66 0.48595 65 67 0.18407 65 71 0.10133 65 72 -0.20905 4 Singlet-A 5.6264 220.36 0.0325 0.000 63 66 -0.13247 64 66 0.15243 65 68 0.15848 65 69 -0.13980 65 70 -0.40307 65 72 0.43464 65 75 -0.15471 5 Singlet-A 5.6678 218.75 0.0200 0.000 64 66 -0.11228 65 68 0.38764 65 69 -0.38559 65 71 0.39596 6 Singlet-A 5.7604 215.23 0.0159 0.000 64 66 -0.15426 65 67 0.17833 65 68 0.48465 65 69 0.36260 65 70 -0.13197 65 71 -0.14243 65 72 -0.15459 7 Singlet-A 5.8898 210.51 0.0111 0.000 63 66 0.51273 64 66 0.34425 64 67 -0.22625 64 72 -0.14258 65 68 0.11156 8 Singlet-A 5.9323 209.00 0.0016 0.000 65 68 0.10517 65 69 0.31998 65 70 0.37746 65 71 0.18139 65 72 0.38726 9 Singlet-A 5.9932 206.87 0.0016 0.000 65 68 -0.15285 65 69 0.26862 65 70 -0.36650 65 71 0.46810 65 72 -0.10420 10 Singlet-A 6.1842 200.49 0.0050 0.000 63 66 0.14911 63 67 -0.20833 64 66 0.16891 64 67 0.56726 64 68 -0.12449 65 73 -0.12860 PT7765.800S 2024-05-16T22:22:46.000 -88.94392 -88.87088 -77.19728 -19.17198 -19.17187 -19.10424 -19.07873 -10.24496 -10.24371 -10.22235 -10.20955 -10.19895 -10.16958 -8.02121 -7.95749 -6.67964 -5.98385 -5.98256 -5.97710 -5.92108 -5.91766 -5.91147 -4.84199 -4.84119 -4.84006 -1.10256 -1.05475 -1.00631 -0.99002 -0.83213 -0.79468 -0.76199 -0.73639 -0.72008 -0.67766 -0.63296 -0.58832 -0.58196 -0.53759 -0.51381 -0.49559 -0.49136 -0.47741 -0.47572 -0.46563 -0.46373 -0.45325 -0.43207 -0.43156 -0.42075 -0.39166 -0.38540 -0.38042 -0.37805 -0.37164 -0.36862 -0.35908 -0.34902 -0.34629 -0.33117 -0.31567 -0.30900 -0.27710 -0.26414 -0.22967 -0.02380 -0.00864 -0.00280 0.00257 0.01184 0.01267 0.01760 0.02780 0.03044 0.03345 0.04060 0.04325 0.04632 0.04861 0.05474 0.05755 0.06052 0.06570 0.06880 0.07178 0.07631 0.07995 0.08695 0.09210 0.09761 0.10467 0.10888 0.11176 0.11500 0.11895 0.11969 0.12262 0.13012 0.13104 0.13973 0.14123 0.14501 0.15321 0.15553 0.15831 0.16190 0.17070 0.17375 0.17531 0.17901 0.18542 0.19019 0.19479 0.19574 0.20774 0.20916 0.21215 0.22195 0.22568 0.22837 0.23049 0.24074 0.24566 0.25097 0.25659 0.26411 0.26669 0.27270 0.28487 0.28706 0.29631 0.29906 0.30435 0.31299 0.32233 0.32335 0.32708 0.33464 0.33777 0.34203 0.34423 0.35329 0.35660 0.36442 0.36702 0.37471 0.37978 0.38687 0.39604 0.39801 0.41147 0.41662 0.42266 0.42649 0.43519 0.44193 0.44587 0.46865 0.47164 0.48788 0.49685 0.52026 0.52788 0.53064 0.53594 0.55177 0.55867 0.57024 0.57546 0.60167 0.60845 0.62576 0.63335 0.63797 0.64268 0.65504 0.65881 0.66611 0.67235 0.68822 0.68936 0.69805 0.70933 0.71673 0.71921 0.72979 0.74325 0.76181 0.77873 0.79106 0.79429 0.80533 0.81732 0.83963 0.84565 0.86551 0.86934 0.88142 0.90942 0.92893 0.93300 0.93677 0.96344 0.97711 0.99337 1.00833 1.01100 1.03298 1.03997 1.04272 1.05272 1.06911 1.07313 1.08748 1.11538 1.12498 1.13654 1.14724 1.17509 1.18496 1.19762 1.20402 1.21127 1.21425 1.22379 1.23997 1.26138 1.27687 1.30724 1.31426 1.35672 1.37450 1.40678 1.42687 1.43608 1.46639 1.47776 1.51869 1.52554 1.53541 1.54733 1.54852 1.55468 1.55856 1.56394 1.56931 1.57875 1.59060 1.59581 1.61569 1.61683 1.62700 1.63183 1.64725 1.65771 1.66686 1.67362 1.67792 1.68294 1.69447 1.70464 1.71308 1.72400 1.73371 1.73963 1.76112 1.77940 1.80154 1.81817 1.85675 1.86461 1.87158 1.89700 1.91275 1.94453 1.95068 1.98148 1.99378 2.00141 2.02863 2.03552 2.06042 2.09756 2.10684 2.11333 2.12294 2.13791 2.15851 2.16099 2.17423 2.20095 2.23690 2.28767 2.32342 2.34709 2.40663 2.41685 2.45434 2.45952 2.47021 2.47926 2.48384 2.48654 2.50937 2.51417 2.53548 2.54105 2.55121 2.55952 2.57709 2.58930 2.59649 2.60377 2.62292 2.64125 2.66194 2.68186 2.70754 2.72166 2.74492 2.75922 2.77216 2.79624 2.81663 2.82374 2.86493 2.88062 2.88865 2.90056 2.93321 2.94830 2.95354 2.95751 2.97412 2.97785 2.98564 3.01503 3.07285 3.07858 3.09518 3.09974 3.12070 3.14829 3.16791 3.23429 3.29506 3.33074 3.40287 3.50753 3.58485 3.73402 3.75073 3.76088 3.76861 3.78347 3.78868 3.79479 3.79679 3.82298 3.97265 4.01074 4.09958 4.16443 4.97518 4.99806 5.03681 5.04263 5.07978 5.12638 5.12991 5.15645 5.19162 5.27592 5.44670 5.47045 7.26910 7.93729 8.03175 13.94280 13.97208 14.07354 17.33211 17.38746 17.40128 17.41821 17.45904 17.46352 23.83674 23.85643 23.85906 23.88172 23.88880 23.95692 49.87120 49.87709 49.92588 49.92934 163.37938 189.12433 189.17913 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 S S P O O O O C C C C C C H H H H H H H H H H H H H H H 0.734040 0.217340 -0.010761 -0.199793 -0.124961 -0.465924 -0.311344 -0.566665 -0.455928 -0.496312 -0.588166 -0.221862 -0.316865 0.211761 0.213026 0.221129 0.214524 0.194791 0.234425 0.150399 0.150051 0.182980 0.173718 0.164375 0.180848 0.173924 0.176459 0.164790 -0.00000 -4.2024 2.6213 -0.7344 5.0071 -107.9431 -102.3482 -93.7015 3.4474 -6.3478 -0.7339 -6.6121 -1.0173 7.6294 3.4474 -6.3478 -0.7339 -118.0191 4.7671 9.6645 -5.5093 64.7714 -18.1313 -33.2953 10.6693 -6.5973 16.4967 -4297.3699 -944.0793 -728.8138 70.5283 -41.5245 -24.3284 -4.2910 -17.0775 -6.6217 -849.8905 -739.3543 -280.3977 2.8029 3.8620 -34.3167 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON21 APULGAR 2024-05-16T00:00:00.000 0 Electronic spectrum Oxydemeton-methyl CONF252 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1676.5922184 RMSD=6.615e-09 PG=C01 [X(C6H15O4P1S2)] 0 -3.2372895161 0.00470728 0.5083909672 0 1.1132363794 -0.1519057238 1.6339481487 0 1.6915143938 0.4715044267 -0.2933480692 0 3.1223144324 -0.2126013274 -0.5970356869 0 2.1426794954 1.9908371962 -0.0642114865 0 -3.4541680431 -1.3794364767 1.101436034 0 0.6557356701 0.2185887359 -1.3294487344 0 -1.5466006231 0.5612446272 1.0576937609 0 -0.628734955 -0.637250231 1.2326708089 0 -2.8100483004 -0.2257956741 -1.284751001 0 -3.8770923765 -1.0823667518 -1.9536790438 0 3.1746619512 -1.5939756346 -1.0139959112 0 2.7783372835 2.7354360433 -1.1311919568 0 -1.1854293194 1.2531391216 0.2959445909 0 -1.6861722463 1.0959562147 1.9982735526 0 -0.9530923848 -1.2556756512 2.0688540374 0 -0.6034690735 -1.2635241502 0.3451170614 0 -2.7624997316 0.7850374808 -1.69971365 0 -1.8162495877 -0.6697961603 -1.358783534 0 -4.8602796191 -0.6047290724 -1.9202754402 0 -3.6152586082 -1.2492391453 -3.0015282283 0 -3.9525774482 -2.051059491 -1.4558617197 0 2.8237189668 -2.2440054662 -0.2078138141 0 4.2205686571 -1.8054999648 -1.2272174816 0 2.5670294866 -1.744134061 -1.9083370412 0 2.1458342935 2.7404810559 -2.0216329415 0 3.753047595 2.3009218537 -1.3601680356 0 2.8982892688 3.7490345799 -0.7545907867 Gaussian 16 16-May-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(C6H15O4PS2)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=checkguess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 231.1655609999999 AuxInfo=1/0/N:8;9;10;11;12;13;4;5;6;7;3;1;2;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nS0S0P0O0O0O0O0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.2373,.0047,.5084;1.1132,-.1519,1.6339;1.6915,.4715,-.2933;3.1223,-.2126,-.597;2.1427,1.9908,-.0642;-3.4542,-1.3794,1.1014;.6557,.2186,-1.3294;-1.5466,.5612,1.0577;-.6287,-.6372,1.2327;-2.81,-.2258,-1.2848;-3.8771,-1.0824,-1.9537;3.1747,-1.594,-1.014;2.7783,2.7354,-1.1312;-1.1854,1.2531,.2959;-1.6862,1.096,1.9983;-.9531,-1.2557,2.0689;-.6035,-1.2635,.3451;-2.7625,.785,-1.6997;-1.8162,-.6698,-1.3588;-4.8603,-.6047,-1.9203;-3.6153,-1.2492,-3.0015;-3.9526,-2.0511,-1.4559;2.8237,-2.244,-.2078;4.2206,-1.8055,-1.2272;2.567,-1.7441,-1.9083;2.1458,2.7405,-2.0216;3.753,2.3009,-1.3602;2.8983,3.749,-.7546; oldchk=/home/apulgar/almacen/pesticidas/G1_new2/Oxydemeton-methyl/gaussian/gas/ #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Oxydemeton-methyl CONF252 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 32 32 31 16 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 744 A 666 A 666 961 744 65 65 1279.8513998298 28 28 28 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 -0.0296883420 0.000000 4.496497 0.000000 5.015356 2.106541 0.000000 6.458619 3.002893 1.614749 0.000000 5.763389 2.921446 1.601382 2.469560 0.000000 1.521379 4.759368 5.643532 6.891766 6.636428 0.000000 4.310342 3.021307 1.486711 2.608901 2.636796 5.035295 0.000000 1.862766 2.813429 3.509809 5.013555 4.112565 2.721575 3.265907 0.000000 2.782310 1.852309 2.990255 4.195059 4.033545 2.924232 2.991117 1.519699 0.000000 1.857693 4.890442 4.661885 5.972106 5.561717 2.727575 3.494443 2.775388 3.356313 0.000000 2.766381 6.216125 6.015031 7.182525 7.018000 3.098523 4.756961 4.147411 4.571956 1.523076 0.000000 6.781340 3.652485 2.642966 1.443881 3.849411 6.961499 3.119277 5.588130 4.519808 6.145078 7.132460 0.000000 6.806826 4.330739 2.647367 3.015720 1.448080 7.794930 3.298373 5.312572 5.345185 6.326336 7.716660 4.349093 0.000000 2.411192 3.008034 3.038918 4.637075 3.427859 3.567414 2.664974 1.090607 2.181957 2.706517 4.214314 5.369581 4.466024 0.000000 2.411750 3.086516 4.129193 5.618674 4.440131 3.171387 4.162696 1.090911 2.169868 3.713270 5.016289 6.319589 5.693267 1.781397 0.000000 3.039929 2.382680 3.944248 4.980353 4.967255 2.684510 4.038594 2.162382 1.089431 3.969333 4.976001 5.163019 6.331890 3.080802 2.464257 0.000000 2.927811 2.417407 2.947017 3.984163 4.277821 2.951599 2.566403 2.174177 1.086558 2.932975 4.004234 4.028729 5.441304 2.583542 3.077713 1.758854 0.000000 2.389575 5.197355 4.681283 6.069779 5.309388 3.606909 3.484579 3.021885 3.895476 1.093727 2.189524 6.432713 5.901538 2.586295 3.863970 4.651942 3.611004 0.000000 2.441444 4.219780 3.839548 5.017838 4.942470 3.039580 2.626937 2.725350 2.850769 1.090987 2.184305 5.087454 5.723428 2.614142 3.795344 3.582875 2.174081 1.768662 0.000000 2.983945 6.965662 6.836020 8.101021 7.695672 3.421704 5.608329 4.605243 5.277130 2.179663 1.093577 8.146179 8.374236 4.676305 5.321871 5.621654 4.866873 2.526020 3.096066 0.000000 3.746302 6.711963 6.201374 7.228492 7.230475 4.108189 4.815782 4.902497 5.217499 2.154791 1.092882 7.083230 7.762336 4.799926 5.849729 5.726775 4.502345 2.561289 2.504156 1.770474 0.000000 2.931911 6.230263 6.290512 7.360136 7.444849 2.690588 5.138466 4.350956 4.502776 2.160148 1.091735 7.155537 8.265662 4.652275 5.193395 4.696080 3.883331 3.085319 2.545822 1.769597 1.773636 0.000000 6.504266 3.270278 2.943331 2.089798 4.291658 6.470972 3.467360 5.345150 4.071375 6.080485 7.021276 1.093448 5.064536 5.343881 6.030032 4.519327 3.607311 6.527381 5.033108 8.041367 7.089064 6.892971 0.000000 7.868217 4.536095 3.528878 2.034851 4.481337 8.031547 4.100661 6.639468 5.561619 7.206133 8.162278 1.088176 4.765433 6.395319 7.328835 6.158990 5.102677 7.463068 6.144128 9.186076 8.053434 8.180030 1.784001 0.000000 6.526036 4.146865 2.878154 2.091278 4.186990 6.741406 2.800078 5.570822 4.615629 5.622026 6.478171 1.091609 4.551390 5.284264 6.435639 5.333657 3.919324 5.902890 4.546355 7.514207 6.297672 6.542493 1.790961 1.789380 0.000000 6.547022 4.774456 2.888188 3.421065 2.096062 7.621503 3.009893 5.278769 5.449568 5.822591 7.134033 4.567421 1.092232 4.322114 5.792097 6.504206 5.402984 5.293310 5.269485 7.764428 7.075892 7.776219 5.347389 5.059799 4.505776 0.000000 7.591372 4.685050 2.955468 2.701480 2.090201 8.458634 3.732345 6.079375 5.878409 7.033080 8.367672 3.952795 1.091464 5.313108 6.505089 6.823147 5.881540 6.698175 6.312071 9.107466 8.342041 8.850173 4.779951 4.135088 4.250836 1.792731 0.000000 7.297975 4.910078 3.522961 3.971092 2.034411 8.372560 4.221795 5.762241 5.968970 6.976064 8.407500 5.356438 1.087933 4.899987 5.969453 6.917522 6.212682 6.459340 6.489837 8.972707 8.512213 9.003735 6.018393 5.729280 5.622790 1.785711 1.787279 0.000000 C6H15O4PS2 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 0 231.1655609999999 AuxInfo=1/0/N:8;9;10;11;12;13;4;5;6;7;3;1;2;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nS0S0P0O0O0O0O0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.1406,-.2578,-.6453;-1.0163,-1.8121,.0774;-1.8217,.1314,-.0305;-3.1035,.1622,.951;-2.5513,.1442,-1.456;3.6636,-1.0725,.5283;-.8204,1.1989,.2306;1.4091,-.8571,-.9811;.7601,-1.3394,.3056;2.6608,1.4114,.014;3.8347,2.0113,.7768;-2.9051,.3093,2.3736;-3.3852,1.2633,-1.8423;.8725,-.0195,-1.4282;1.4958,-1.6643,-1.7097;1.2505,-2.2398,.6738;.8065,-.5898,1.0908;2.3884,1.9995,-.867;1.7725,1.3046,.6383;4.7035,2.1629,.1302;3.5488,2.9795,1.1953;4.131,1.3527,1.5955;-2.3842,-.565,2.7734;-3.899,.3766,2.8116;-2.3346,1.2155,2.5859;-2.821,2.1967,-1.7848;-4.266,1.3117,-1.1996;-3.6814,1.0707,-2.8713; 0.9119266 0.2744542 0.2645639 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= 666 RedAO= T EigKep= 1.47D-05 NBF= 666 NBsUse= 666 1.00D-06 EigRej= -1.00D+00 NBFU= 666 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= 737 736 736 737 737 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -1676.59604627755 -1676.69175400887 -0.095707731326 -1676.68874554665 0.003008462220 -1676.69461231092 -0.005866764265 -1676.69477846173 -0.000166150812 -1676.69481297779 -0.000034516063 -1676.69481457377 -0.000001595972 -1676.69481480558 -0.000000231813 -1676.69481486768 -0.000000062098 -1676.69481487002 -0.000000002340 -1676.69481487032 -0.000000000301 -1676.69481487044 -0.000000000119 -1676.69481487 12 1.672514031582e+03 -6.527285322240e+03 1.898254764299e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245600851 LenY= 4245046571 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. 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0.17877 0.18458 0.18888 0.18973 0.20094 0.20297 0.20737 0.21554 0.21863 0.21979 0.22250 0.23324 0.23538 0.24088 0.24214 0.24666 0.25106 0.25235 0.25526 0.26741 0.27276 0.27755 0.28373 0.28601 0.29060 0.29414 0.30021 0.30165 0.30658 0.30976 0.31442 0.31570 0.31925 0.32613 0.33003 0.33366 0.33715 0.34188 0.34543 0.35033 0.35442 0.35948 0.36630 0.36840 0.37534 0.37756 0.38223 0.39175 0.39301 0.39380 0.39737 0.40991 0.41193 0.41826 0.42359 0.43530 0.43887 0.44672 0.45745 0.45906 0.46211 0.47899 0.48413 0.48614 0.48824 0.50284 0.51159 0.51435 0.51450 0.53159 0.53219 0.54124 0.55170 0.55996 0.56255 0.57126 0.58071 0.58454 0.59252 0.60496 0.60852 0.61130 0.62098 0.62353 0.63088 0.63810 0.64343 0.64728 0.65271 0.65370 0.66745 0.67167 0.67436 0.68161 0.68818 0.69744 0.70486 0.71066 0.71291 0.71800 0.72334 0.72832 0.73610 0.74069 0.74765 0.75152 0.77052 0.78778 0.79052 0.80122 0.80452 0.80914 0.82638 0.83184 0.83758 0.85246 0.85922 0.87312 0.88058 0.88343 0.90487 0.90894 0.91198 0.91932 0.92615 0.93144 0.94135 0.94726 0.95296 0.96470 0.97540 0.97893 0.98606 0.99399 1.00608 1.01384 1.01902 1.02079 1.02943 1.03342 1.03829 1.04410 1.05187 1.06118 1.06289 1.07758 1.07986 1.08444 1.09357 1.09576 1.10043 1.10502 1.10539 1.11141 1.11832 1.12441 1.13044 1.13546 1.14372 1.15016 1.16433 1.16626 1.17287 1.17420 1.18224 1.18342 1.19083 1.19988 1.21120 1.21394 1.21597 1.22274 1.23236 1.24079 1.24921 1.25820 1.26166 1.27109 1.27855 1.28250 1.29250 1.29700 1.29816 1.30813 1.31777 1.32475 1.32819 1.33485 1.34323 1.34600 1.35957 1.36326 1.36822 1.38171 1.38924 1.39327 1.40155 1.40758 1.41418 1.42267 1.42608 1.44084 1.45418 1.45867 1.46668 1.47377 1.48652 1.49274 1.50650 1.51127 1.51857 1.52388 1.53441 1.55163 1.55771 1.57545 1.60952 1.61272 1.62455 1.64008 1.65431 1.68241 1.69771 1.71604 1.71842 1.75004 1.77736 1.78067 1.79822 1.82723 1.84012 1.84280 1.84722 1.86279 1.87440 1.88167 1.88366 1.89558 1.91100 1.91987 1.92925 1.94610 1.94842 1.96755 1.97357 1.97851 1.99199 1.99924 2.01272 2.02022 2.02717 2.04316 2.04694 2.06385 2.07187 2.07736 2.08311 2.10011 2.11029 2.12892 2.14728 2.15274 2.16520 2.18327 2.19501 2.20998 2.21892 2.22696 2.23575 2.24877 2.26285 2.28372 2.30543 2.31629 2.32983 2.34689 2.35678 2.36396 2.40745 2.41895 2.42630 2.44989 2.47448 2.50196 2.51546 2.57764 2.67471 2.69500 2.70429 2.71068 2.75624 2.76305 2.76949 2.78766 2.80673 2.81997 2.84411 2.87660 2.89757 2.90829 2.91440 2.92327 2.92605 2.94750 2.96716 2.97645 2.99925 3.00556 3.02551 3.04565 3.05177 3.05560 3.08589 3.08883 3.10751 3.12643 3.12799 3.15544 3.17127 3.18968 3.23424 3.24500 3.26676 3.26945 3.28799 3.28855 3.29718 3.30322 3.31498 3.32095 3.32966 3.33686 3.34941 3.35368 3.35878 3.39225 3.41251 3.43377 3.48642 3.49045 3.51326 3.51546 3.52141 3.53259 3.54450 3.54896 3.55916 3.57288 3.58511 3.59401 3.61425 3.62212 3.64524 3.65424 3.66572 3.67975 3.68490 3.70681 3.70933 3.74363 3.75464 3.76087 3.77403 3.78467 3.79340 3.81035 3.83825 3.84868 3.87548 3.88571 3.91723 3.94437 3.95202 4.05910 4.10513 4.13448 4.14042 4.15491 4.16841 4.19513 4.22736 4.24245 4.25780 4.26530 4.28944 4.29653 4.31518 4.31691 4.32151 4.36048 4.37424 4.37571 4.37976 4.39556 4.40452 4.41047 4.43578 4.44456 4.44796 4.46582 4.47229 4.47956 4.49014 4.50876 4.53096 4.53426 4.56954 4.60778 4.62153 4.63854 4.66172 4.68246 4.68407 4.71775 4.72136 4.74424 4.74762 4.77983 4.79511 4.84120 4.90038 4.91855 4.97441 5.00457 5.01321 5.02101 5.05549 5.07911 5.09713 5.11313 5.12232 5.12527 5.15055 5.17080 5.18015 5.19303 5.20019 5.21286 5.22762 5.24341 5.25886 5.26186 5.29839 5.30773 5.32807 5.33738 5.37041 5.38986 5.40458 5.42196 5.44462 5.48220 5.52260 5.55915 5.56892 5.58500 5.59781 5.61959 5.64006 5.64580 5.68001 5.72095 5.74253 5.76128 5.76526 5.76672 5.77247 5.78881 5.79692 5.80018 5.80730 5.82361 5.84848 5.86671 5.96120 5.97454 6.17265 6.20158 6.34163 6.38839 6.48053 7.14684 7.15948 7.17181 7.20889 7.25581 7.26008 7.30191 7.31417 7.31876 7.33514 7.34336 7.36906 7.62987 7.64792 7.67391 7.70317 7.80258 7.82573 7.84125 7.90435 7.90838 7.92402 7.93155 8.05524 8.07845 8.09316 8.10105 8.17338 8.18792 8.20361 8.27512 8.30084 8.68112 14.13764 14.21288 14.25987 14.35990 14.37675 14.38708 14.39102 14.40743 14.41465 14.41601 14.42868 14.46283 14.47001 14.48436 14.48661 14.51897 14.52963 14.66620 14.67019 14.77049 14.87996 14.89523 15.09468 17.49050 17.76294 17.78148 17.88465 17.91091 17.93630 24.10515 24.17357 24.24734 24.25894 24.42592 24.45010 50.07923 50.10166 50.12277 50.14179 164.35553 189.33463 189.64871 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 S S P O O O O C C C C C C H H H H H H H H H H H H H H H 0.153165 -0.465657 0.828134 -0.508251 -0.429703 -0.456805 -0.516505 -0.221236 -0.105596 -0.350834 -0.424445 -0.066965 -0.090319 0.222757 0.162006 0.175433 0.198570 0.192015 0.245709 0.157053 0.150913 0.175595 0.163384 0.149128 0.168720 0.170551 0.170470 0.152713 -0.00000 -4.1414 2.3568 -0.6467 4.8087 -106.4691 -101.5032 -93.3263 3.3700 -5.2578 -0.8182 -6.0362 -1.0703 7.1066 3.3700 -5.2578 -0.8182 -116.5731 3.8375 8.5164 -4.8539 60.0296 -14.8334 -32.3353 9.7044 -5.9618 14.6827 -4259.5599 -941.9646 -731.5059 63.3591 -30.4360 -24.9742 -4.7142 -11.9959 -6.7573 -844.9870 -739.3622 -280.3357 0.6779 4.3700 -32.9947 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON21 APULGAR 2024-05-16T00:00:00.000 0 Single Point Oxydemeton-methyl CONF252 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1676.6948149 RMSD=3.561e-09 Dipole=1.4566782,0.7402736,-0.9536189 Quadrupole=-2.2221247,3.2258376,-1.0037129,-5.8105926,1.6638547,1.2513065 PG=C01 [X(C6H15O4P1S2)] 0 -3.2372895161 0.00470728 0.5083909672 0 1.1132363794 -0.1519057238 1.6339481487 0 1.6915143938 0.4715044267 -0.2933480692 0 3.1223144324 -0.2126013274 -0.5970356869 0 2.1426794954 1.9908371962 -0.0642114865 0 -3.4541680431 -1.3794364767 1.101436034 0 0.6557356701 0.2185887359 -1.3294487344 0 -1.5466006231 0.5612446272 1.0576937609 0 -0.628734955 -0.637250231 1.2326708089 0 -2.8100483004 -0.2257956741 -1.284751001 0 -3.8770923765 -1.0823667518 -1.9536790438 0 3.1746619512 -1.5939756346 -1.0139959112 0 2.7783372835 2.7354360433 -1.1311919568 0 -1.1854293194 1.2531391216 0.2959445909 0 -1.6861722463 1.0959562147 1.9982735526 0 -0.9530923848 -1.2556756512 2.0688540374 0 -0.6034690735 -1.2635241502 0.3451170614 0 -2.7624997316 0.7850374808 -1.69971365 0 -1.8162495877 -0.6697961603 -1.358783534 0 -4.8602796191 -0.6047290724 -1.9202754402 0 -3.6152586082 -1.2492391453 -3.0015282283 0 -3.9525774482 -2.051059491 -1.4558617197 0 2.8237189668 -2.2440054662 -0.2078138141 0 4.2205686571 -1.8054999648 -1.2272174816 0 2.5670294866 -1.744134061 -1.9083370412 0 2.1458342935 2.7404810559 -2.0216329415 0 3.753047595 2.3009218537 -1.3601680356 0 2.8982892688 3.7490345799 -0.7545907867