Gaussian 16 GINC-HAMILTON29 APULGAR Optimization Parathion-methyl CONF17 water EM64L-G16RevC.01 16-May-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 26 26 68 68 428 (5D, 7F) 6-311+G(d,p) 72 72 C1[X(C8H10NO5PS)] C1[X(C8H10NO5PS)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 253.1280609999999 0 1 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;8;3;4;5;6;7;2;1;17;18;19;20;21;22;23;24;25;26/rA:26nS0P0O0O0O0O0O0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8846,-.0142,2.0881;-2.2507,-.0968,.2142;-1.0861,.5272,-.7457;-2.4935,-1.5758,-.3014;-3.5047,.6937,-.3583;4.8924,-1.1647,-.477;4.9354,.5405,.803;4.3533,-.2362,.0806;.2466,.3169,-.5136;.8842,-.7476,-1.134;.9391,1.197,.3055;2.9303,-.0464,-.124;2.2407,-.9298,-.9426;2.2944,1.0172,.5017;-2.9112,-1.8845,-1.6427;-3.6306,2.1103,-.1649;.3294,-1.4219,-1.773;.4261,2.0234,.7771;2.7403,-1.7544,-1.429;2.836,1.7029,1.1365;-2.3215,-1.3485,-2.3855;-3.9668,-1.6541,-1.7762;-2.7587,-2.9523,-1.7718;-2.9093,2.6495,-.7779;-3.4917,2.3777,.8829;-4.6367,2.3801,-.4721; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-6246052/Gau-1109018.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6246052/" chk=/home/apulgar/almacen/pesticidas/G1_new2/Parathion-methyl/gaussian/water/CO #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization Parathion-methyl CONF17 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 32 31 16 16 16 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 0 0 2 0 0 0 0 0 0 0 0 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 2 2 3 4 5 6 7 8 9 9 10 10 11 11 12 12 13 14 15 15 15 16 16 16 2 3 4 5 9 15 16 8 8 12 10 11 13 17 14 18 13 14 19 20 21 22 23 24 25 26 1.9112 1.6331 1.5849 1.5891 1.369 1.4384 1.4352 1.2098 1.2099 1.4502 1.3873 1.3876 1.3819 1.082 1.3811 1.081 1.3879 1.3881 1.0799 1.0801 1.0895 1.0887 1.0863 1.0893 1.0903 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 3 3 4 2 2 2 6 6 7 3 3 10 9 9 13 9 9 14 8 8 13 10 10 12 11 11 12 4 4 4 21 21 22 5 5 5 24 24 25 2 2 2 2 2 2 3 4 5 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 3 4 5 4 5 5 9 15 16 7 12 12 10 11 11 13 17 17 14 18 18 13 14 14 12 19 19 12 20 20 21 22 23 22 23 23 24 25 26 25 26 26 115.0353 112.868 118.8742 105.9382 99.2605 103.0734 122.4023 123.2337 120.7766 123.6108 118.2072 118.1815 119.308 119.244 121.4195 119.3655 120.4375 120.1914 119.4079 120.372 120.2161 119.1772 119.094 121.7285 119.0463 119.502 121.4516 119.0296 119.5312 121.4392 111.9047 110.5185 106.3209 109.702 109.0631 109.2405 110.7735 111.1235 106.7627 109.5749 109.3429 109.2007 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 4 5 1 3 5 1 3 4 2 2 2 2 2 2 2 2 6 6 7 7 3 3 11 11 3 3 10 10 9 9 17 17 9 9 18 18 8 8 14 14 8 8 13 13 2 2 2 2 2 2 2 2 2 3 3 4 4 4 5 5 5 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 3 3 3 4 4 4 5 5 5 9 9 15 15 15 16 16 16 12 12 12 12 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 9 9 9 15 15 15 16 16 16 10 11 21 22 23 24 25 26 13 14 13 14 13 17 13 17 14 18 14 18 12 19 12 19 12 20 12 20 10 19 10 19 11 20 11 20 41.5094 -83.9014 169.5451 173.8744 -59.393 44.3829 57.4245 -67.9942 -176.8685 92.7315 -89.1853 47.4582 -75.1206 166.4408 71.4901 -50.5627 -169.5479 0.1388 -179.6822 -179.6405 0.5384 177.4474 -1.697 -0.5927 -179.7371 -177.5792 1.6937 0.4621 179.735 0.4966 -179.6475 179.6432 -0.5009 -0.2394 179.8153 -179.5134 0.5413 179.8929 0.0399 -0.291 179.856 179.9771 -0.0787 0.1608 -179.8949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 444 A 428 A 684 444 1401.1681257298 26 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= 428 RedAO= T EigKep= 1.39D-06 NBF= 428 NBsUse= 428 1.00D-06 EigRej= -1.00D+00 NBFU= 428 Berny optimization. local minimum Step number 18 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00207 0.00508 0.00863 0.01103 0.01890 0.02221 0.02240 0.02268 0.02279 0.02290 0.02304 0.02341 0.02360 0.02754 0.03297 0.03392 0.10131 0.10307 0.10675 0.10739 0.11195 0.13220 0.13672 0.15279 0.15746 0.15802 0.15922 0.15984 0.16000 0.16013 0.16065 0.16110 0.16314 0.16714 0.19065 0.21756 0.21955 0.22630 0.23345 0.24365 0.25006 0.25382 0.27928 0.30150 0.32371 0.34289 0.34798 0.34893 0.34941 0.35184 0.35256 0.35394 0.35907 0.35993 0.36127 0.36763 0.40024 0.40793 0.41593 0.43352 0.43910 0.46427 0.47465 0.47950 0.48099 0.50775 0.50957 0.53960 0.55808 0.79486 1.00035 1.13866 -6.42498161e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 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 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 3.66146 3.10727 3.01161 3.01762 2.61590 2.76475 2.75460 2.32761 2.32774 2.75970 2.63684 2.63312 2.62034 2.04467 2.61898 2.04478 2.63574 2.63686 2.04223 2.04224 2.06050 2.05939 2.05450 2.06085 2.06142 2.05463 2.00646 1.97832 2.08133 1.84996 1.72555 1.78849 2.18062 2.12944 2.12623 2.14343 2.07009 2.06967 2.11633 2.03904 2.12717 2.07702 2.10418 2.10193 2.08198 2.08595 2.11525 2.07568 2.07601 2.13149 2.07626 2.10310 2.10382 2.07243 2.10601 2.10472 1.91559 1.91587 1.83861 1.93528 1.92642 1.92975 1.91663 1.91913 1.84140 1.93337 1.92696 1.92431 0.77401 -1.42564 3.01116 -3.03445 -0.81775 0.98268 0.98839 -1.19735 -3.09402 0.93476 -2.24493 1.00187 -1.12938 3.07580 1.08578 -1.04590 -3.12073 -0.01245 3.13173 3.12976 -0.00925 3.10690 -0.02367 0.00534 -3.12523 -3.10417 0.03929 -0.00093 -3.14065 -0.00340 -3.14039 3.12718 -0.00981 -0.00525 -3.13943 3.13445 0.00027 3.14141 -0.00479 -0.00285 3.13413 -3.13702 -0.00284 0.00725 3.14143 -0.00002 0.00003 0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00004 0.00001 0.00000 0.00003 -0.00001 -0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00005 0.00025 0.00008 0.00000 0.00016 0.00010 0.00003 0.00000 0.00001 0.00006 0.00002 -0.00004 -0.00000 -0.00003 0.00003 -0.00000 0.00001 -0.00004 0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00010 -0.00002 0.00001 -0.00002 -0.00005 -0.00003 -0.00023 -0.00010 0.00012 0.00004 -0.00002 -0.00001 0.00002 -0.00007 0.00005 -0.00003 0.00007 -0.00004 -0.00002 0.00002 0.00001 -0.00003 -0.00002 0.00005 -0.00002 0.00005 -0.00002 -0.00002 0.00004 -0.00002 0.00002 -0.00002 -0.00005 0.00002 -0.00001 0.00003 -0.00002 -0.00003 -0.00003 0.00003 0.00003 0.00001 -0.00055 -0.00058 -0.00052 -0.00032 -0.00022 -0.00029 0.00003 -0.00006 -0.00002 0.00015 0.00010 0.00017 0.00013 0.00014 -0.00055 -0.00056 -0.00054 -0.00028 -0.00022 -0.00033 -0.00027 0.00008 0.00033 0.00013 0.00038 -0.00007 -0.00001 -0.00012 -0.00006 -0.00004 -0.00001 -0.00029 -0.00026 0.00001 -0.00001 -0.00005 -0.00007 -0.00000 -0.00003 -0.00007 -0.00009 0.00002 0.00004 0.00008 0.00010 -0.00007 -0.00007 -0.00002 -0.00002 -0.00007 -0.00005 -0.00001 -0.00001 -0.00001 -0.00003 -0.00002 0.00003 0.00000 0.00002 -0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00008 0.00001 0.00001 -0.00003 0.00006 0.00005 -0.00003 0.00005 -0.00003 0.00003 -0.00002 -0.00002 -0.00005 0.00010 -0.00005 0.00003 -0.00006 0.00003 0.00002 -0.00000 -0.00002 -0.00001 0.00003 -0.00003 0.00001 -0.00003 0.00002 0.00001 -0.00004 0.00003 -0.00006 0.00003 0.00005 -0.00002 0.00002 -0.00002 0.00008 -0.00001 0.00003 -0.00003 -0.00005 -0.00003 0.00026 0.00034 0.00027 0.00020 0.00008 0.00015 -0.00013 -0.00008 -0.00008 0.00032 0.00038 0.00029 0.00033 0.00032 -0.00028 -0.00030 -0.00027 -0.00026 -0.00033 -0.00021 -0.00028 0.00001 -0.00022 -0.00005 -0.00028 -0.00001 0.00001 0.00004 0.00006 0.00003 -0.00001 0.00026 0.00022 -0.00001 0.00007 -0.00003 0.00005 -0.00007 -0.00003 0.00000 0.00004 0.00006 -0.00002 -0.00001 -0.00009 -0.00002 0.00018 0.00005 -0.00002 0.00009 0.00005 0.00002 -0.00000 -0.00000 0.00004 0.00000 -0.00001 0.00000 -0.00000 0.00003 -0.00000 -0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00002 -0.00002 0.00002 -0.00005 0.00001 0.00001 -0.00026 -0.00005 0.00009 0.00007 -0.00004 -0.00003 -0.00003 0.00003 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00003 0.00001 0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00003 0.00001 0.00000 0.00000 0.00001 0.00000 0.00006 -0.00003 0.00001 0.00001 -0.00002 -0.00002 -0.00029 -0.00024 -0.00025 -0.00012 -0.00014 -0.00014 -0.00010 -0.00014 -0.00010 0.00047 0.00047 0.00046 0.00047 0.00045 -0.00083 -0.00086 -0.00082 -0.00054 -0.00055 -0.00054 -0.00055 0.00009 0.00011 0.00008 0.00010 -0.00008 -0.00000 -0.00007 -0.00000 -0.00001 -0.00003 -0.00003 -0.00005 -0.00000 0.00006 -0.00008 -0.00002 -0.00008 -0.00006 -0.00006 -0.00005 0.00008 0.00002 0.00007 0.00001 3.66144 3.10744 3.01167 3.01760 2.61599 2.76480 2.75462 2.32760 2.32774 2.75974 2.63684 2.63311 2.62034 2.04467 2.61901 2.04478 2.63573 2.63685 2.04223 2.04224 2.06049 2.05938 2.05450 2.06085 2.06141 2.05462 2.00648 1.97831 2.08135 1.84991 1.72556 1.78850 2.18036 2.12939 2.12632 2.14350 2.07005 2.06964 2.11629 2.03907 2.12717 2.07702 2.10419 2.10192 2.08198 2.08597 2.11524 2.07565 2.07603 2.13151 2.07624 2.10312 2.10381 2.07242 2.10601 2.10473 1.91555 1.91588 1.83862 1.93528 1.92643 1.92976 1.91669 1.91909 1.84141 1.93338 1.92694 1.92428 0.77372 -1.42588 3.01092 -3.03457 -0.81789 0.98254 0.98829 -1.19749 -3.09412 0.93523 -2.24446 1.00233 -1.12891 3.07626 1.08495 -1.04676 -3.12154 -0.01299 3.13118 3.12922 -0.00979 3.10698 -0.02356 0.00542 -3.12513 -3.10424 0.03929 -0.00100 -3.14066 -0.00342 -3.14041 3.12715 -0.00985 -0.00525 -3.13937 3.13437 0.00025 3.14134 -0.00485 -0.00292 3.13408 -3.13694 -0.00281 0.00732 3.14144 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000007 0.001766 0.000451 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.170111e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 2 2 3 4 5 6 7 8 9 9 10 10 11 11 12 12 13 14 15 15 15 16 16 16 2 3 4 5 9 15 16 8 8 12 10 11 13 17 14 18 13 14 19 20 21 22 23 24 25 26 1.9376 1.6443 1.5937 1.5969 1.3843 1.463 1.4577 1.2317 1.2318 1.4604 1.3954 1.3934 1.3866 1.082 1.3859 1.0821 1.3948 1.3954 1.0807 1.0807 1.0904 1.0898 1.0872 1.0906 1.0909 1.0873 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 1 3 3 4 2 2 2 6 6 7 3 3 10 9 9 13 9 9 14 8 8 13 10 10 12 11 11 12 4 4 4 21 21 22 5 5 5 24 24 25 2 2 2 2 2 2 3 4 5 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 3 4 5 4 5 5 9 15 16 7 12 12 10 11 11 13 17 17 14 18 18 13 14 14 12 19 19 12 20 20 21 22 23 22 23 23 24 25 26 25 26 26 114.9618 113.3496 119.2514 105.995 98.8668 102.4727 124.9404 122.0078 121.8241 122.8092 118.6073 118.5835 121.2566 116.8284 121.8776 119.0044 120.5609 120.4317 119.2889 119.5164 121.1947 118.9277 118.9468 122.1254 118.9607 120.4987 120.5401 118.7415 120.6652 120.5919 109.755 109.771 105.3447 110.8832 110.3758 110.5666 109.8149 109.9578 105.5045 110.7741 110.4066 110.2547 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 4 5 1 3 5 1 3 4 2 2 2 2 2 2 2 2 6 6 7 7 3 3 11 11 3 3 10 10 9 9 17 17 9 9 18 18 8 8 14 14 8 8 13 2 2 2 2 2 2 2 2 2 3 3 4 4 4 5 5 5 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 3 3 3 4 4 4 5 5 5 9 9 15 15 15 16 16 16 12 12 12 12 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 9 9 9 15 15 15 16 16 16 10 11 21 22 23 24 25 26 13 14 13 14 13 17 13 17 14 18 14 18 12 19 12 19 12 20 12 20 10 19 10 19 11 20 11 44.3474 -81.6833 172.5269 -173.861 -46.8538 56.3037 56.6305 -68.6032 -177.2742 53.5578 -128.625 57.4031 -64.7087 176.2306 62.2109 -59.9256 -178.8045 -0.7135 179.4347 179.322 -0.5299 178.0121 -1.3562 0.306 -179.0623 -177.8557 2.2512 -0.0531 -179.9462 -0.1949 -179.9309 179.1742 -0.5618 -0.3006 -179.8759 179.5906 0.0154 179.9896 -0.2746 -0.1635 179.5723 -179.738 -0.1625 0.4151 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0266206700 PCM SMD-Coulomb. 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0.9523443 0.2041450 0.1954379 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= 442 440 441 442 442 MxSgAt= 26 MxSgA2= 26. 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= 428 RedAO= T EigKep= 1.26D-06 NBF= 428 NBsUse= 428 1.00D-06 EigRej= -1.00D+00 NBFU= 428 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= 441 441 441 441 441 MxSgAt= 26 MxSgA2= 26. 1 2.77752011e+00 9.29177301e-01 -2.22584766e+00 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 16 15 8 8 8 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.002407124 -0.000085358 0.015363039 -0.001329420 -0.000512595 -0.003157643 -0.009461189 0.003315042 -0.004956290 0.000423143 -0.002810884 0.004973440 -0.003449291 -0.005648548 -0.003637550 0.015645289 -0.023895422 -0.014187960 0.016766687 0.019623073 0.018503913 -0.020542039 0.002446785 -0.002571395 0.009385803 -0.000869583 0.000351389 -0.001614257 -0.003647944 -0.004286564 -0.001060808 0.005072099 0.001904378 -0.004842323 0.000672354 -0.000575128 0.000495822 -0.005055674 -0.003309447 0.000843857 0.004858312 0.003658439 -0.003406317 -0.004653468 -0.012491252 -0.002855657 0.012906546 0.000938382 -0.001710091 0.000373952 0.000438874 -0.001401237 -0.000169021 -0.000331382 0.001901721 0.000076272 0.000516942 0.001815470 -0.000634653 -0.000104687 0.002081128 0.001941456 0.001030647 -0.001343042 0.001415187 0.001639709 0.000883162 -0.001485802 0.000970421 0.001939258 -0.001066760 -0.001419242 0.000041916 -0.001036386 0.001445652 -0.001614709 -0.001128981 -0.000706684 0.023895422 0.006787338 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1481.55265694717 -1481.55271137425 -0.000054427078 -1481.55271149339 -0.000000119139 -1481.55271201282 -0.000000519428 -1481.55271203545 -0.000000022633 -1481.55271204259 -0.000000007135 -1481.55271204448 -0.000000001890 -1481.55271204453 -0.000000000055 -1481.55271204460 -0.000000000071 -1481.55271204462 -0.000000000018 -1481.55271204459 0.000000000032 -1481.55271204460 -0.000000000009 -1481.55271204 12 1.477680531096e+03 -6.272760400070e+03 1.924626295911e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246323060 LenY= 4246125480 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) PT62893.400S 2024-05-16T20:09:30.000 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 S P O O O O O N C C C C C C C C H H H H H H H H H H -0.221601 0.130413 -0.227482 -0.145511 -0.194276 -0.096808 -0.097702 -0.127628 0.205172 -0.085519 -0.381127 0.014175 -0.175986 0.199725 -0.450124 -0.282976 0.189860 0.193047 0.190014 0.190705 0.194406 0.195653 0.193298 0.197195 0.201878 0.191200 -0.00000 -88.82209 -77.21963 -19.18650 -19.17656 -19.17653 -19.17349 -19.17272 -14.57120 -10.27256 -10.24630 -10.22794 -10.22728 -10.20969 -10.20942 -10.20020 -10.19892 -7.91010 -6.69968 -5.87467 -5.86663 -5.86653 -4.86248 -4.86158 -4.85966 -1.25160 -1.12064 -1.07567 -1.07077 -1.05331 -0.90161 -0.82321 -0.78438 -0.77551 -0.71994 -0.71243 -0.70355 -0.65173 -0.63288 -0.59074 -0.58000 -0.55547 -0.55334 -0.54519 -0.53161 -0.50238 -0.49563 -0.47751 -0.47145 -0.46819 -0.46476 -0.45470 -0.44864 -0.43020 -0.40859 -0.40389 -0.38217 -0.37267 -0.36144 -0.35464 -0.34231 -0.34074 -0.33980 -0.32889 -0.31876 -0.28701 -0.28004 -0.26244 -0.26169 -0.11524 -0.03939 -0.01815 -0.00190 0.00999 0.01455 0.01664 0.02988 0.03135 0.03461 0.03963 0.04305 0.04527 0.04972 0.05897 0.06295 0.06535 0.07032 0.07355 0.08689 0.08764 0.08890 0.09053 0.10080 0.10165 0.10717 0.11347 0.11803 0.12171 0.12526 0.12937 0.13264 0.13562 0.13928 0.14277 0.14821 0.15228 0.15453 0.15588 0.16190 0.16961 0.17765 0.17996 0.18003 0.18577 0.18945 0.19419 0.20367 0.20657 0.20822 0.21328 0.21522 0.21878 0.22360 0.22440 0.22530 0.23231 0.23941 0.24087 0.24230 0.24372 0.25432 0.25633 0.26604 0.27068 0.27217 0.28461 0.28546 0.28907 0.29802 0.30000 0.30335 0.30654 0.31445 0.31593 0.32087 0.32099 0.32582 0.32796 0.33366 0.34571 0.34903 0.35576 0.36185 0.36719 0.37551 0.37815 0.38470 0.38991 0.39588 0.40179 0.41251 0.42156 0.43450 0.44474 0.45770 0.46077 0.47783 0.49112 0.49675 0.50005 0.51019 0.52276 0.53277 0.54320 0.55245 0.55713 0.56719 0.56844 0.57966 0.59363 0.60228 0.61232 0.62228 0.63833 0.64290 0.64795 0.65524 0.66144 0.66608 0.66942 0.68002 0.68772 0.69526 0.70930 0.71351 0.72383 0.73975 0.74063 0.75515 0.78030 0.80694 0.81555 0.82749 0.84155 0.84720 0.84963 0.85658 0.86145 0.86898 0.87196 0.88847 0.91073 0.91519 0.91932 0.93360 0.94496 0.95104 0.96146 0.98066 0.98373 0.99831 1.00481 1.01693 1.03070 1.04769 1.04851 1.05639 1.06487 1.07247 1.09586 1.10726 1.10922 1.11605 1.13243 1.14524 1.16678 1.17629 1.18907 1.20064 1.21005 1.21377 1.23289 1.24393 1.25372 1.27140 1.29644 1.30207 1.32951 1.35519 1.36179 1.38485 1.41490 1.44862 1.45712 1.47149 1.49459 1.50967 1.52806 1.53676 1.54933 1.55461 1.55961 1.56308 1.57774 1.58546 1.58931 1.60250 1.61037 1.62100 1.64923 1.67366 1.67914 1.68772 1.68948 1.69735 1.71366 1.72226 1.74043 1.74735 1.76533 1.76756 1.77788 1.80552 1.80883 1.83408 1.83930 1.85034 1.86829 1.89867 1.91477 1.92176 1.92843 1.93618 1.96587 1.97102 1.98596 2.00938 2.02271 2.03320 2.04595 2.06135 2.06962 2.07731 2.13836 2.16151 2.17296 2.19879 2.20256 2.25109 2.25637 2.28201 2.31636 2.40502 2.41281 2.43749 2.45007 2.47239 2.48602 2.49894 2.50049 2.51754 2.52260 2.54814 2.56749 2.61731 2.62516 2.64123 2.65041 2.66494 2.69095 2.71241 2.72902 2.74824 2.75691 2.76070 2.76603 2.77229 2.77942 2.78487 2.79757 2.80581 2.83900 2.85268 2.86831 2.87535 2.88678 2.90237 2.93938 2.94214 2.95677 2.96321 3.00854 3.03104 3.05166 3.06044 3.06966 3.08464 3.10273 3.10675 3.18445 3.19124 3.25020 3.26915 3.29078 3.34088 3.35324 3.41174 3.41833 3.43609 3.49138 3.52489 3.61404 3.63043 3.67342 3.75739 3.78552 3.79174 3.80587 3.80847 3.81632 3.82783 3.96439 3.99254 4.00441 4.13837 4.14519 4.18164 4.51372 4.71684 4.82330 4.96787 4.99670 5.00971 5.02709 5.04453 5.07282 5.08688 5.09244 5.15341 5.22714 5.43214 5.45963 5.63798 5.74550 6.23296 7.21968 7.98370 13.92300 13.96001 14.02596 17.35711 17.37319 17.48610 23.57531 23.90308 23.90422 23.91821 23.93615 24.02349 24.09695 24.17376 35.38089 49.87589 49.87974 49.88680 49.92963 49.98286 163.33437 189.18436 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 S P O O O O O N C C C C C C C C H H H H H H H H H H -0.238662 0.223736 -0.181549 -0.110295 -0.232994 -0.097758 -0.102554 -0.137443 0.114314 0.566201 -0.776915 -0.020531 -0.445594 0.143922 -0.387120 -0.287729 0.208098 0.187089 0.194032 0.194012 0.203689 0.197623 0.193609 0.199565 0.200133 0.193120 -0.00000 2.67273292e+00 -9.46517270e-03 -2.56319893e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.7934 -0.0241 -6.5150 9.4126 -145.2210 -92.4258 -113.1986 -1.9510 -10.2716 0.1279 -28.2726 24.5227 3.7499 -1.9510 -10.2716 0.1279 297.1032 10.7975 -23.5456 36.2809 -23.2751 -57.9655 -8.0236 1.9812 -26.7920 -0.0836 -6898.5489 -843.7039 -687.4564 -96.9084 -76.8257 26.3141 8.9830 -73.7712 -0.5462 -1015.3394 -1026.2427 -257.9709 -14.4576 -52.9786 10.4134 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1481.552712 1.196E-9 9.775E-6 -21.0494916,15.1092858,5.9402058,-3.985911,6.557949,6.262414 C01 [X(C8H10N1O5P1S1)] -2.6747945 1.2692497 -2.2244234 -0.000003659 0.000003099 -0.000024895 -0.000029939 -0.000000559 0.000037992 0.000021257 0.000014065 -0.000033633 0.000009963 -0.000011574 -0.000002675 0.000003971 -0.000008668 0.000011806 -0.000018064 -0.000000352 0.000007138 -0.000017380 0.000004971 0.000000664 0.000028076 -0.000006486 0.000007608 -0.000005552 0.000003935 0.000006877 0.000005533 0.000002724 -0.000000055 -0.000000951 -0.000001219 0.000003262 -0.000003206 0.000001579 0.000003827 0.000003392 0.000000511 0.000000694 0.000005822 -0.000003090 0.000003293 0.000002177 -0.000002045 -0.000002336 0.000000521 -0.000004791 -0.000005988 -0.000001738 -0.000001682 0.000000853 0.000001417 0.000000170 0.000002472 0.000000972 -0.000001022 0.000001410 -0.000001214 0.000002219 0.000005156 0.000000208 -0.000002458 -0.000003169 0.000004383 0.000000309 -0.000006607 -0.000001651 0.000001257 -0.000004759 -0.000001121 0.000005003 0.000001613 -0.000006370 -0.000000321 -0.000006114 0.000003153 0.000004425 -0.000004434 253.1280609999999 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;8;3;4;5;6;7;2;1;17;18;19;20;21;22;23;24;25;26/rA:26nS0P0O0O0O0O0O0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0537,-.5275,2.1015;-2.3455,-.2463,.2068;-1.1399,.5589,-.5689;-2.5638,-1.5995,-.6063;-3.5823,.6449,-.2684;4.8081,-1.389,-.1212;5.0608,.7277,.2452;4.3532,-.2512,.0039;.2123,.3128,-.4035;.7396,-.9693,-.5625;1.0211,1.411,-.1185;2.9132,-.0542,-.1393;2.1069,-1.1555,-.4267;2.3888,1.2299,.0128;-2.6687,-1.6191,-2.0654;-3.7597,2.0184,.1864;.0935,-1.8045,-.7985;.5715,2.3883,-.002;2.5412,-2.1378,-.546;3.0367,2.0657,.2356;-1.7741,-1.1771,-2.5052;-3.5624,-1.0796,-2.378;-2.7431,-2.6699,-2.3344;-2.9191,2.6291,-.1451;-3.8501,2.042,1.2732;-4.6824,2.3607,-.2756; Gaussian 16 GINC-HAMILTON29 APULGAR Optimization Parathion-methyl CONF17 water EM64L-G16RevC.01 72 C1[X(C8H10NO5PS)] 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 0 253.1280609999999 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;8;3;4;5;6;7;2;1;17;18;19;20;21;22;23;24;25;26/rA:26nS0P0O0O0O0O0O0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0537,-.5275,2.1015;-2.3455,-.2463,.2068;-1.1399,.5589,-.5689;-2.5638,-1.5995,-.6063;-3.5823,.6449,-.2684;4.8081,-1.389,-.1212;5.0608,.7277,.2452;4.3532,-.2512,.0039;.2123,.3128,-.4035;.7396,-.9693,-.5625;1.0211,1.411,-.1185;2.9132,-.0542,-.1393;2.1069,-1.1555,-.4267;2.3888,1.2299,.0128;-2.6687,-1.6191,-2.0654;-3.7597,2.0184,.1864;.0935,-1.8045,-.7985;.5715,2.3883,-.002;2.5412,-2.1378,-.546;3.0367,2.0657,.2356;-1.7741,-1.1771,-2.5052;-3.5624,-1.0796,-2.378;-2.7431,-2.6699,-2.3344;-2.9191,2.6291,-.1451;-3.8501,2.042,1.2732;-4.6825,2.3607,-.2756; Optimization Parathion-methyl CONF17 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 32 31 16 16 16 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 0 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/G1_new2/Parathion-methyl/gaussian/water/CONF17/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 2 2 3 4 5 6 7 8 9 9 10 10 11 11 12 12 13 14 15 15 15 16 16 16 2 3 4 5 9 15 16 8 8 12 10 11 13 17 14 18 13 14 19 20 21 22 23 24 25 26 1.9376 1.6443 1.5937 1.5969 1.3843 1.463 1.4577 1.2317 1.2318 1.4604 1.3954 1.3934 1.3866 1.082 1.3859 1.0821 1.3948 1.3954 1.0807 1.0807 1.0904 1.0898 1.0872 1.0906 1.0909 1.0873 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 1 1 1 3 3 4 2 2 2 6 6 7 3 3 10 9 9 13 9 9 14 8 8 13 10 10 12 11 11 12 4 4 4 21 21 22 5 5 5 24 24 25 2 2 2 2 2 2 3 4 5 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 3 4 5 4 5 5 9 15 16 7 12 12 10 11 11 13 17 17 14 18 18 13 14 14 12 19 19 12 20 20 21 22 23 22 23 23 24 25 26 25 26 26 114.9618 113.3496 119.2514 105.995 98.8668 102.4727 124.9404 122.0078 121.8241 122.8092 118.6073 118.5835 121.2566 116.8284 121.8776 119.0044 120.5609 120.4317 119.2889 119.5164 121.1947 118.9277 118.9468 122.1254 118.9607 120.4987 120.5401 118.7415 120.6652 120.5919 109.755 109.771 105.3447 110.8832 110.3758 110.5666 109.8149 109.9578 105.5045 110.7741 110.4066 110.2547 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 1 4 5 1 3 5 1 3 4 2 2 2 2 2 2 2 2 6 6 7 7 3 3 11 11 3 3 10 10 9 9 17 17 9 9 18 18 8 8 14 14 8 8 13 13 2 2 2 2 2 2 2 2 2 3 3 4 4 4 5 5 5 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 3 3 3 4 4 4 5 5 5 9 9 15 15 15 16 16 16 12 12 12 12 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 9 9 9 15 15 15 16 16 16 10 11 21 22 23 24 25 26 13 14 13 14 13 17 13 17 14 18 14 18 12 19 12 19 12 20 12 20 10 19 10 19 11 20 11 20 44.3474 -81.6833 172.5269 -173.861 -46.8538 56.3037 56.6305 -68.6032 -177.2742 53.5578 -128.625 57.4031 -64.7087 176.2306 62.2109 -59.9256 -178.8045 -0.7135 179.4347 179.322 -0.5299 178.0121 -1.3562 0.306 -179.0623 -177.8557 2.2512 -0.0531 -179.9462 -0.1949 -179.9309 179.1742 -0.5618 -0.3006 -179.8759 179.5906 0.0154 179.9896 -0.2746 -0.1635 179.5723 -179.738 -0.1625 0.4151 179.9907 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00086 0.00165 0.00202 0.00332 0.00474 0.00778 0.01558 0.01685 0.01744 0.01933 0.02073 0.02343 0.02512 0.02808 0.02958 0.03019 0.08251 0.08276 0.08282 0.08284 0.10196 0.10635 0.10802 0.10919 0.11159 0.11398 0.11964 0.12151 0.12423 0.13095 0.13460 0.14761 0.15715 0.16896 0.17342 0.17926 0.18606 0.18726 0.18848 0.18937 0.19238 0.19894 0.22409 0.23805 0.24740 0.27467 0.28409 0.30702 0.30950 0.32254 0.33967 0.34150 0.34479 0.34557 0.35259 0.35462 0.35522 0.35670 0.36435 0.36563 0.37356 0.37792 0.38249 0.40347 0.41763 0.42924 0.46410 0.46934 0.48298 0.51169 0.52061 0.73468 Angle between quadratic step and forces= 74.90 degrees. 1 2 3 0.00214501 0.00000380 0.00000000 0.00000351 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 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 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 3.66146 3.10727 3.01161 3.01762 2.61590 2.76475 2.75460 2.32761 2.32774 2.75970 2.63684 2.63312 2.62034 2.04467 2.61898 2.04478 2.63574 2.63686 2.04223 2.04224 2.06050 2.05939 2.05450 2.06085 2.06142 2.05463 2.00646 1.97832 2.08133 1.84996 1.72555 1.78849 2.18062 2.12944 2.12623 2.14343 2.07009 2.06967 2.11633 2.03904 2.12717 2.07702 2.10418 2.10193 2.08198 2.08595 2.11525 2.07568 2.07601 2.13149 2.07626 2.10310 2.10382 2.07243 2.10601 2.10472 1.91559 1.91587 1.83861 1.93528 1.92642 1.92975 1.91663 1.91913 1.84140 1.93337 1.92696 1.92431 0.77401 -1.42564 3.01116 -3.03445 -0.81775 0.98268 0.98839 -1.19735 -3.09402 0.93476 -2.24493 1.00187 -1.12938 3.07580 1.08578 -1.04590 -3.12073 -0.01245 3.13173 3.12976 -0.00925 3.10690 -0.02367 0.00534 -3.12523 -3.10417 0.03929 -0.00093 -3.14065 -0.00340 -3.14039 3.12718 -0.00981 -0.00525 -3.13943 3.13445 0.00027 3.14141 -0.00479 -0.00285 3.13413 -3.13702 -0.00284 0.00725 3.14143 -0.00002 0.00003 0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00004 0.00001 0.00000 0.00003 -0.00001 -0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00010 0.00019 0.00005 -0.00004 0.00005 0.00001 0.00001 -0.00002 -0.00002 0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00002 -0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00003 0.00005 -0.00002 -0.00016 0.00004 0.00003 -0.00042 -0.00003 -0.00001 0.00008 -0.00004 -0.00003 -0.00012 0.00013 -0.00001 0.00002 -0.00005 0.00002 -0.00000 0.00003 -0.00002 -0.00003 0.00000 0.00002 -0.00003 0.00002 0.00001 -0.00001 -0.00002 0.00002 -0.00011 0.00013 0.00000 0.00000 0.00004 -0.00006 0.00019 -0.00012 -0.00001 0.00001 -0.00009 0.00002 -0.00111 -0.00108 -0.00109 0.00067 0.00062 0.00063 -0.00117 -0.00123 -0.00109 0.00169 0.00174 0.00289 0.00288 0.00289 -0.00351 -0.00357 -0.00352 -0.00464 -0.00469 -0.00461 -0.00466 0.00017 0.00011 0.00011 0.00006 0.00003 0.00012 0.00008 0.00017 -0.00017 0.00006 -0.00012 0.00011 -0.00020 0.00010 -0.00029 0.00002 -0.00000 -0.00023 0.00005 -0.00018 0.00019 -0.00011 0.00014 -0.00016 -0.00010 0.00019 0.00005 -0.00004 0.00005 0.00001 0.00001 -0.00002 -0.00002 0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00002 -0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00003 0.00005 -0.00002 -0.00016 0.00004 0.00003 -0.00042 -0.00003 -0.00001 0.00008 -0.00004 -0.00003 -0.00012 0.00013 -0.00001 0.00002 -0.00005 0.00002 -0.00000 0.00003 -0.00002 -0.00003 0.00000 0.00002 -0.00003 0.00002 0.00001 -0.00001 -0.00002 0.00002 -0.00011 0.00013 0.00000 0.00000 0.00004 -0.00006 0.00019 -0.00012 -0.00001 0.00001 -0.00009 0.00002 -0.00111 -0.00108 -0.00109 0.00067 0.00062 0.00063 -0.00117 -0.00123 -0.00109 0.00169 0.00174 0.00289 0.00288 0.00289 -0.00351 -0.00357 -0.00352 -0.00464 -0.00469 -0.00461 -0.00466 0.00017 0.00011 0.00011 0.00006 0.00003 0.00012 0.00008 0.00017 -0.00017 0.00006 -0.00012 0.00011 -0.00020 0.00010 -0.00029 0.00002 -0.00000 -0.00023 0.00005 -0.00018 0.00019 -0.00011 0.00014 -0.00016 3.66135 3.10746 3.01166 3.01758 2.61595 2.76477 2.75461 2.32759 2.32773 2.75972 2.63684 2.63311 2.62033 2.04468 2.61900 2.04478 2.63573 2.63685 2.04223 2.04224 2.06049 2.05939 2.05450 2.06086 2.06140 2.05463 2.00649 1.97838 2.08131 1.84980 1.72560 1.78852 2.18020 2.12941 2.12623 2.14350 2.07004 2.06964 2.11621 2.03917 2.12716 2.07704 2.10414 2.10195 2.08198 2.08598 2.11523 2.07565 2.07602 2.13151 2.07623 2.10312 2.10383 2.07242 2.10599 2.10475 1.91547 1.91599 1.83861 1.93528 1.92646 1.92969 1.91683 1.91900 1.84139 1.93338 1.92687 1.92433 0.77290 -1.42672 3.01008 -3.03378 -0.81713 0.98332 0.98722 -1.19858 -3.09510 0.93645 -2.24319 1.00477 -1.12650 3.07869 1.08228 -1.04947 -3.12425 -0.01710 3.12703 3.12515 -0.01391 3.10706 -0.02356 0.00545 -3.12517 -3.10414 0.03941 -0.00084 -3.14049 -0.00357 -3.14033 3.12706 -0.00969 -0.00545 -3.13933 3.13416 0.00028 3.14141 -0.00502 -0.00281 3.13395 -3.13683 -0.00295 0.00739 3.14127 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000007 0.010421 0.002145 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.276477e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 444 A 428 A 428 684 444 68 68 1388.9121566420 26 26 26 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 -0.0265812507 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.937560 0.000000 3.024375 1.644294 0.000000 2.956622 1.593676 2.586052 0.000000 3.054146 1.596857 2.462336 2.487773 0.000000 7.264106 7.251658 6.274776 7.390811 8.634624 0.000000 7.459118 7.470150 6.256149 8.017185 8.658716 2.163010 0.000000 6.747230 6.701718 5.581914 7.073502 7.990530 1.231716 1.231789 0.000000 3.480797 2.688333 1.384274 3.377055 3.811452 4.908893 4.909285 4.198934 0.000000 3.885235 3.260694 2.422331 3.363257 4.622852 4.113817 4.712200 3.727496 1.395354 0.000000 4.259228 3.766502 2.366177 4.706659 4.669100 4.709700 4.113175 3.725672 1.393389 2.437645 0.000000 5.469558 5.273586 4.121671 5.709966 6.534315 2.317826 2.317604 1.460372 2.738563 2.396052 2.393240 0.000000 4.908916 4.588216 3.674365 4.695218 5.969392 2.728381 3.566942 2.459388 2.397090 1.386623 2.803715 1.394774 0.000000 5.214177 4.962912 3.638720 5.737333 6.006279 3.567787 2.728645 2.460137 2.398272 2.808389 1.385905 1.395367 2.441791 0.000000 4.351246 2.674318 3.052944 1.463044 3.031462 7.728841 8.401856 7.447105 3.846321 3.781194 5.156231 6.108733 5.070200 6.165548 0.000000 3.613817 2.670133 3.092602 3.892037 1.457674 9.225596 8.914599 8.426320 4.362743 5.452581 4.828848 6.994986 6.698251 6.201303 4.415052 0.000000 3.827733 3.063841 2.675736 2.672129 4.448845 4.781046 5.672311 4.604451 2.157085 1.081994 3.415011 3.383589 2.147857 3.890228 3.044554 5.516511 0.000000 4.451787 3.936188 2.568432 5.108588 4.512644 5.677241 4.792972 4.611760 2.144294 3.408181 1.082052 3.386558 3.885395 2.155230 5.551194 4.350993 4.294463 0.000000 5.542219 5.293787 4.563256 5.133665 6.731875 2.424851 3.896885 2.672986 3.383770 2.147485 3.884316 2.155269 1.080700 3.417143 5.451681 7.583683 2.483157 4.966072 0.000000 6.009883 5.857795 4.512319 6.745918 6.788443 3.898718 2.426376 2.674864 3.385000 3.888999 2.148588 2.156353 3.417419 1.080706 7.170998 6.796685 4.970876 2.497537 4.304178 0.000000 4.660701 2.923642 2.676786 2.099474 3.404742 7.003883 7.609830 6.685567 3.253150 3.183746 4.495368 5.369370 4.402682 5.428102 1.090369 4.625849 2.606676 4.947762 4.835705 6.416511 0.000000 4.758956 2.976043 3.438977 2.099230 2.724872 8.674969 9.192831 8.307636 4.481775 4.670765 5.684883 6.928065 5.996297 6.816714 1.089780 4.026556 4.048049 5.895893 6.459967 7.763524 1.795459 0.000000 4.974211 3.534040 4.014024 2.040668 3.995045 7.972466 8.893788 7.853354 4.621615 4.261609 5.977758 6.607182 5.427360 6.859628 1.087196 5.419224 3.339873 6.481676 5.604119 7.901681 1.787844 1.789428 0.000000 3.969948 2.953172 2.762477 4.268508 2.095678 8.709528 8.212617 7.823369 3.903577 5.148685 4.124328 6.420062 6.297921 5.491588 4.668803 1.090555 5.399997 3.501847 7.259490 5.994508 4.622596 4.376585 5.736133 0.000000 3.242739 2.939015 3.597054 4.295092 2.097684 9.417051 9.065816 8.611877 4.722785 5.788206 5.105299 7.220297 6.971383 6.416627 5.093744 1.090857 5.885572 4.614843 7.850480 6.964585 5.380423 4.812389 6.036745 1.795319 0.000000 4.571945 3.534254 3.985287 4.503481 2.038203 10.205607 9.892864 9.409716 5.307416 6.369431 5.784221 7.971521 7.647357 7.166947 4.805997 1.087262 6.358636 5.261124 8.514194 7.741654 5.093658 4.184540 5.771151 1.788386 1.786984 0.000000 C8H10NO5PS 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 0 253.1280609999999 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;8;3;4;5;6;7;2;1;17;18;19;20;21;22;23;24;25;26/rA:26nS0P0O0O0O0O0O0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.9796,-.5598,2.0728;2.2526,.0877,.2671;1.0549,-.2905,-.7942;2.4304,1.6692,.1833;3.5024,-.4449,-.5722;-4.9281,1.0673,.5222;-5.1293,-.9799,-.1467;-4.4466,.0157,.0984;-.3,-.1854,-.531;-.8575,1.0076,-.0695;-1.0807,-1.3094,-.7933;-3.0047,-.0543,-.1221;-2.2267,1.0734,.1395;-2.4502,-1.2459,-.5907;2.5157,2.3732,-1.0964;3.7159,-1.8663,-.8148;-.2331,1.8723,.113;-.6081,-2.2154,-1.1492;-2.684,1.9856,.4953;-3.0765,-2.1049,-.7851;1.6255,2.1662,-1.691;3.417,2.0663,-1.6266;2.5635,3.4289,-.8413;2.8848,-2.2716,-1.3929;3.8211,-2.3942,.134;4.6399,-1.9283,-1.3845; 0.9523443 0.2041450 0.1954379 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= 428 RedAO= T EigKep= 1.26D-06 NBF= 428 NBsUse= 428 1.00D-06 EigRej= -1.00D+00 NBFU= 428 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= 441 441 441 441 441 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 1 1 -1481.55271204464 -1481.55271204 1 1.477680530695e+03 -6.272760399424e+03 1.924626295666e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246323060 LenY= 4246125480 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= 26. Will process 27 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 8029 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 820000000 NMat= 78 IRICut= 195 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 3.02D-14 1.23D-09 XBig12= 2.67D+02 1.04D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 3.02D-14 1.23D-09 XBig12= 7.03D+01 3.19D+00. 78 vectors produced by pass 2 Test12= 3.02D-14 1.23D-09 XBig12= 4.08D-01 6.54D-02. 78 vectors produced by pass 3 Test12= 3.02D-14 1.23D-09 XBig12= 2.32D-03 4.65D-03. 78 vectors produced by pass 4 Test12= 3.02D-14 1.23D-09 XBig12= 1.13D-05 3.84D-04. 72 vectors produced by pass 5 Test12= 3.02D-14 1.23D-09 XBig12= 2.49D-08 1.90D-05. 32 vectors produced by pass 6 Test12= 3.02D-14 1.23D-09 XBig12= 4.32D-11 5.50D-07. 3 vectors produced by pass 7 Test12= 3.02D-14 1.23D-09 XBig12= 6.73D-14 2.68D-08. 1 vectors produced by pass 8 Test12= 3.02D-14 1.23D-09 XBig12= 1.12D-16 1.49D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 498 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 242.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 303.595 -0.113 237.513 -15.335 14.837 186.872 304.417 3.536 265.678 -21.057 19.564 207.850 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT21016.800S 2024-05-16T20:25:06.000 -88.82209 -77.21963 -19.18650 -19.17656 -19.17653 -19.17349 -19.17272 -14.57120 -10.27256 -10.24630 -10.22794 -10.22728 -10.20969 -10.20942 -10.20020 -10.19892 -7.91010 -6.69968 -5.87467 -5.86663 -5.86653 -4.86248 -4.86158 -4.85966 -1.25160 -1.12064 -1.07567 -1.07077 -1.05331 -0.90161 -0.82321 -0.78438 -0.77551 -0.71994 -0.71243 -0.70355 -0.65173 -0.63288 -0.59074 -0.58000 -0.55547 -0.55334 -0.54519 -0.53161 -0.50238 -0.49563 -0.47751 -0.47145 -0.46819 -0.46476 -0.45470 -0.44864 -0.43020 -0.40859 -0.40389 -0.38217 -0.37267 -0.36144 -0.35464 -0.34231 -0.34074 -0.33980 -0.32889 -0.31876 -0.28701 -0.28004 -0.26244 -0.26169 -0.11524 -0.03939 -0.01815 -0.00190 0.00999 0.01455 0.01664 0.02988 0.03135 0.03461 0.03963 0.04305 0.04527 0.04972 0.05897 0.06295 0.06535 0.07032 0.07355 0.08689 0.08764 0.08890 0.09053 0.10080 0.10165 0.10717 0.11347 0.11803 0.12171 0.12526 0.12937 0.13264 0.13562 0.13928 0.14277 0.14821 0.15228 0.15453 0.15588 0.16190 0.16961 0.17765 0.17996 0.18003 0.18577 0.18945 0.19419 0.20367 0.20657 0.20822 0.21328 0.21522 0.21878 0.22360 0.22440 0.22530 0.23231 0.23941 0.24087 0.24230 0.24372 0.25432 0.25633 0.26604 0.27068 0.27217 0.28461 0.28546 0.28907 0.29802 0.30000 0.30335 0.30654 0.31445 0.31593 0.32087 0.32099 0.32582 0.32796 0.33366 0.34571 0.34903 0.35576 0.36185 0.36719 0.37551 0.37815 0.38470 0.38991 0.39588 0.40179 0.41251 0.42156 0.43450 0.44474 0.45770 0.46077 0.47783 0.49112 0.49675 0.50005 0.51019 0.52276 0.53277 0.54320 0.55245 0.55713 0.56719 0.56844 0.57966 0.59363 0.60228 0.61232 0.62228 0.63833 0.64290 0.64795 0.65524 0.66144 0.66608 0.66942 0.68002 0.68772 0.69526 0.70930 0.71351 0.72383 0.73975 0.74063 0.75515 0.78030 0.80694 0.81555 0.82749 0.84155 0.84720 0.84963 0.85658 0.86145 0.86898 0.87196 0.88847 0.91073 0.91519 0.91932 0.93360 0.94496 0.95104 0.96146 0.98066 0.98373 0.99831 1.00481 1.01693 1.03070 1.04769 1.04851 1.05639 1.06487 1.07247 1.09586 1.10726 1.10922 1.11605 1.13243 1.14524 1.16678 1.17629 1.18907 1.20064 1.21005 1.21377 1.23289 1.24393 1.25372 1.27140 1.29644 1.30207 1.32951 1.35519 1.36179 1.38485 1.41490 1.44862 1.45712 1.47149 1.49459 1.50967 1.52806 1.53676 1.54933 1.55461 1.55961 1.56308 1.57774 1.58546 1.58931 1.60250 1.61037 1.62100 1.64923 1.67366 1.67914 1.68772 1.68948 1.69735 1.71366 1.72226 1.74043 1.74735 1.76533 1.76756 1.77788 1.80552 1.80883 1.83408 1.83930 1.85034 1.86829 1.89867 1.91477 1.92176 1.92843 1.93618 1.96587 1.97102 1.98596 2.00938 2.02271 2.03320 2.04595 2.06135 2.06962 2.07731 2.13836 2.16151 2.17296 2.19879 2.20256 2.25109 2.25637 2.28201 2.31636 2.40502 2.41281 2.43749 2.45007 2.47239 2.48602 2.49894 2.50049 2.51754 2.52260 2.54814 2.56749 2.61731 2.62516 2.64123 2.65041 2.66494 2.69095 2.71241 2.72902 2.74824 2.75691 2.76070 2.76603 2.77229 2.77942 2.78487 2.79757 2.80581 2.83900 2.85268 2.86831 2.87535 2.88678 2.90237 2.93938 2.94214 2.95677 2.96321 3.00854 3.03104 3.05166 3.06044 3.06966 3.08464 3.10273 3.10675 3.18445 3.19124 3.25020 3.26915 3.29078 3.34088 3.35324 3.41174 3.41833 3.43609 3.49138 3.52489 3.61404 3.63043 3.67342 3.75739 3.78552 3.79174 3.80587 3.80847 3.81632 3.82783 3.96439 3.99254 4.00441 4.13837 4.14519 4.18164 4.51372 4.71684 4.82330 4.96787 4.99670 5.00971 5.02709 5.04453 5.07282 5.08688 5.09244 5.15341 5.22714 5.43214 5.45963 5.63798 5.74550 6.23296 7.21968 7.98370 13.92300 13.96001 14.02596 17.35711 17.37319 17.48610 23.57531 23.90308 23.90422 23.91821 23.93615 24.02349 24.09695 24.17376 35.38089 49.87589 49.87974 49.88680 49.92963 49.98286 163.33437 189.18436 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 S P O O O O O N C C C C C C C C H H H H H H H H H H -0.238662 0.223736 -0.181549 -0.110295 -0.232994 -0.097758 -0.102554 -0.137443 0.114314 0.566201 -0.776915 -0.020531 -0.445594 0.143922 -0.387120 -0.287729 0.208098 0.187089 0.194032 0.194012 0.203689 0.197623 0.193609 0.199565 0.200133 0.193120 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 S P O O O O O N C C C C C C C C -0.238662 0.223736 -0.181549 -0.110295 -0.232994 -0.097758 -0.102554 -0.137443 0.114314 0.774299 -0.589825 -0.020531 -0.251561 0.337934 0.207800 0.305089 0.00000 2.67273294e+00 -9.46526352e-03 -2.56319894e+00 3.03595159e+02 -1.13354718e-01 2.37512850e+02 -1.53351497e+01 1.48370606e+01 1.86872281e+02 -8.0493 0.0006 0.0008 0.0023 5.0213 19.1918 25.2731 33.9470 46.2576 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.8672 33.9209 46.1542 51.4074 77.1381 90.5093 109.8633 125.2931 127.7321 158.0742 183.2325 226.2970 253.9222 269.1734 313.6757 339.2906 359.4818 411.7415 419.8431 436.4414 467.2623 500.9358 535.7367 580.2031 640.6503 649.1206 695.6278 740.7674 752.6169 785.1921 799.6938 824.1487 862.1581 869.8996 894.1033 977.7532 993.9524 996.7975 1024.0315 1028.8187 1118.5628 1140.9349 1166.1542 1169.2412 1188.1133 1190.6808 1195.7786 1228.5338 1321.2754 1331.4794 1358.3108 1436.6082 1467.1507 1469.1657 1474.5542 1475.7651 1476.9376 1478.0563 1493.4223 1514.5378 1624.4277 1635.8956 3052.8521 3058.6026 3138.0028 3147.1690 3166.9409 3170.5096 3211.5201 3215.2753 3230.4967 3231.8400 11.2552 7.6859 4.3081 3.8932 2.3145 1.7126 5.2641 1.6154 1.4787 3.5618 4.8648 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1481.552712 4.826E-9 9.775E-6 0.1851133 0.2019169 -1481.3507951 -1481.349851 -1481.4149705 -21.0494911,15.1092857,5.9402054,-3.9859105,6.5579491,6.2624141 C01 [X(C8H10N1O5P1S1)] -2.6747945 1.2692498 -2.2244234 -0.651687 0.0556496 -0.125474 -0.0659223 -0.5663983 0.1200557 0.0891644 0.1839338 -1.4295606 3.6973643 -0.3290615 0.2202259 0.6262027 2.7643514 0.2403066 -0.1777626 -0.2799454 4.0624581 -3.6511622 -0.117095 0.3002918 -0.3833524 -0.822575 0.1774318 0.2980651 0.2535687 -1.0561233 -0.9072942 -0.1029227 -0.2041732 -0.31579 -1.2663029 -0.6904383 -0.2888356 -0.6346029 -2.1693681 -1.4865002 0.7417231 -0.2053129 0.7094749 -1.8085219 -0.0250489 -0.2664572 0.1181713 -1.081543 -1.3090515 0.6180014 0.0081887 0.7277293 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AuxInfo=1/0/N:9;10;11;12;13;14;15;16;8;3;4;5;6;7;2;1;17;18;19;20;21;22;23;24;25;26/rA:26nS0P0O0O0O0O0O0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0537,-.5275,2.1015;-2.3455,-.2463,.2068;-1.1399,.5589,-.5689;-2.5638,-1.5995,-.6063;-3.5823,.6449,-.2684;4.8081,-1.389,-.1212;5.0608,.7277,.2452;4.3532,-.2512,.0039;.2123,.3128,-.4035;.7396,-.9693,-.5625;1.0211,1.411,-.1185;2.9132,-.0542,-.1393;2.1069,-1.1555,-.4267;2.3888,1.2299,.0128;-2.6687,-1.6191,-2.0654;-3.7597,2.0184,.1864;.0935,-1.8045,-.7985;.5715,2.3883,-.002;2.5412,-2.1378,-.546;3.0367,2.0657,.2356;-1.7741,-1.1771,-2.5052;-3.5624,-1.0796,-2.378;-2.7431,-2.6699,-2.3344;-2.9191,2.6291,-.1451;-3.8501,2.042,1.2732;-4.6824,2.3607,-.2756; Gaussian 16 16-May-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 72 C1[X(C8H10NO5PS)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 253.1280609999999 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;8;3;4;5;6;7;2;1;17;18;19;20;21;22;23;24;25;26/rA:26nS0P0O0O0O0O0O0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0537,-.5275,2.1015;-2.3455,-.2463,.2068;-1.1399,.5589,-.5689;-2.5638,-1.5995,-.6063;-3.5823,.6449,-.2684;4.8081,-1.389,-.1212;5.0608,.7277,.2452;4.3532,-.2512,.0039;.2123,.3128,-.4035;.7396,-.9693,-.5625;1.0211,1.411,-.1185;2.9132,-.0542,-.1393;2.1069,-1.1555,-.4267;2.3888,1.2299,.0128;-2.6687,-1.6191,-2.0654;-3.7597,2.0184,.1864;.0935,-1.8045,-.7985;.5715,2.3883,-.002;2.5412,-2.1378,-.546;3.0367,2.0657,.2356;-1.7741,-1.1771,-2.5052;-3.5624,-1.0796,-2.378;-2.7431,-2.6699,-2.3344;-2.9191,2.6291,-.1451;-3.8501,2.042,1.2732;-4.6825,2.3607,-.2756; oldchk=/home/apulgar/almacen/pesticidas/G1_new2/Parathion-methyl/gaussian/water #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Parathion-methyl CONF17 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 32 31 16 16 16 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 0 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 444 A 428 A 428 684 444 68 68 1388.9121566420 26 26 26 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 -0.0265812507 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.937560 0.000000 3.024375 1.644294 0.000000 2.956622 1.593676 2.586052 0.000000 3.054146 1.596857 2.462336 2.487773 0.000000 7.264106 7.251658 6.274776 7.390811 8.634624 0.000000 7.459118 7.470150 6.256149 8.017185 8.658716 2.163010 0.000000 6.747230 6.701718 5.581914 7.073502 7.990530 1.231716 1.231789 0.000000 3.480797 2.688333 1.384274 3.377055 3.811452 4.908893 4.909285 4.198934 0.000000 3.885235 3.260694 2.422331 3.363257 4.622852 4.113817 4.712200 3.727496 1.395354 0.000000 4.259228 3.766502 2.366177 4.706659 4.669100 4.709700 4.113175 3.725672 1.393389 2.437645 0.000000 5.469558 5.273586 4.121671 5.709966 6.534315 2.317826 2.317604 1.460372 2.738563 2.396052 2.393240 0.000000 4.908916 4.588216 3.674365 4.695218 5.969392 2.728381 3.566942 2.459388 2.397090 1.386623 2.803715 1.394774 0.000000 5.214177 4.962912 3.638720 5.737333 6.006279 3.567787 2.728645 2.460137 2.398272 2.808389 1.385905 1.395367 2.441791 0.000000 4.351246 2.674318 3.052944 1.463044 3.031462 7.728841 8.401856 7.447105 3.846321 3.781194 5.156231 6.108733 5.070200 6.165548 0.000000 3.613817 2.670133 3.092602 3.892037 1.457674 9.225596 8.914599 8.426320 4.362743 5.452581 4.828848 6.994986 6.698251 6.201303 4.415052 0.000000 3.827733 3.063841 2.675736 2.672129 4.448845 4.781046 5.672311 4.604451 2.157085 1.081994 3.415011 3.383589 2.147857 3.890228 3.044554 5.516511 0.000000 4.451787 3.936188 2.568432 5.108588 4.512644 5.677241 4.792972 4.611760 2.144294 3.408181 1.082052 3.386558 3.885395 2.155230 5.551194 4.350993 4.294463 0.000000 5.542219 5.293787 4.563256 5.133665 6.731875 2.424851 3.896885 2.672986 3.383770 2.147485 3.884316 2.155269 1.080700 3.417143 5.451681 7.583683 2.483157 4.966072 0.000000 6.009883 5.857795 4.512319 6.745918 6.788443 3.898718 2.426376 2.674864 3.385000 3.888999 2.148588 2.156353 3.417419 1.080706 7.170998 6.796685 4.970876 2.497537 4.304178 0.000000 4.660701 2.923642 2.676786 2.099474 3.404742 7.003883 7.609830 6.685567 3.253150 3.183746 4.495368 5.369370 4.402682 5.428102 1.090369 4.625849 2.606676 4.947762 4.835705 6.416511 0.000000 4.758956 2.976043 3.438977 2.099230 2.724872 8.674969 9.192831 8.307636 4.481775 4.670765 5.684883 6.928065 5.996297 6.816714 1.089780 4.026556 4.048049 5.895893 6.459967 7.763524 1.795459 0.000000 4.974211 3.534040 4.014024 2.040668 3.995045 7.972466 8.893788 7.853354 4.621615 4.261609 5.977758 6.607182 5.427360 6.859628 1.087196 5.419224 3.339873 6.481676 5.604119 7.901681 1.787844 1.789428 0.000000 3.969948 2.953172 2.762477 4.268508 2.095678 8.709528 8.212617 7.823369 3.903577 5.148685 4.124328 6.420062 6.297921 5.491588 4.668803 1.090555 5.399997 3.501847 7.259490 5.994508 4.622596 4.376585 5.736133 0.000000 3.242739 2.939015 3.597054 4.295092 2.097684 9.417051 9.065816 8.611877 4.722785 5.788206 5.105299 7.220297 6.971383 6.416627 5.093744 1.090857 5.885572 4.614843 7.850480 6.964585 5.380423 4.812389 6.036745 1.795319 0.000000 4.571945 3.534254 3.985287 4.503481 2.038203 10.205607 9.892864 9.409716 5.307416 6.369431 5.784221 7.971521 7.647357 7.166947 4.805997 1.087262 6.358636 5.261124 8.514194 7.741654 5.093658 4.184540 5.771151 1.788386 1.786984 0.000000 C8H10NO5PS 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 0 253.1280609999999 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;8;3;4;5;6;7;2;1;17;18;19;20;21;22;23;24;25;26/rA:26nS0P0O0O0O0O0O0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.9796,-.5598,2.0728;2.2526,.0877,.2671;1.0549,-.2905,-.7942;2.4304,1.6692,.1833;3.5024,-.4449,-.5722;-4.9281,1.0673,.5222;-5.1293,-.9799,-.1467;-4.4466,.0157,.0984;-.3,-.1854,-.531;-.8575,1.0076,-.0695;-1.0807,-1.3094,-.7933;-3.0047,-.0543,-.1221;-2.2267,1.0734,.1395;-2.4502,-1.2459,-.5907;2.5157,2.3732,-1.0964;3.7159,-1.8663,-.8148;-.2331,1.8723,.113;-.6081,-2.2154,-1.1492;-2.684,1.9856,.4953;-3.0765,-2.1049,-.7851;1.6255,2.1662,-1.691;3.417,2.0663,-1.6266;2.5635,3.4289,-.8413;2.8848,-2.2716,-1.3929;3.8211,-2.3942,.134;4.6399,-1.9283,-1.3845; 0.9523443 0.2041450 0.1954379 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= 428 RedAO= T EigKep= 1.26D-06 NBF= 428 NBsUse= 428 1.00D-06 EigRej= -1.00D+00 NBFU= 428 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= 441 441 441 441 441 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 1 1 -1481.55271204455 -1481.55271204 1 1.477680531297e+03 -6.272760399847e+03 1.924626295487e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246323060 LenY= 4246125480 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. PT333.200S 2024-05-16T20:25:22.000 -88.82209 -77.21963 -19.18650 -19.17656 -19.17653 -19.17349 -19.17272 -14.57120 -10.27256 -10.24630 -10.22794 -10.22728 -10.20969 -10.20942 -10.20020 -10.19892 -7.91010 -6.69968 -5.87467 -5.86663 -5.86653 -4.86248 -4.86158 -4.85966 -1.25160 -1.12064 -1.07567 -1.07077 -1.05331 -0.90161 -0.82321 -0.78438 -0.77551 -0.71994 -0.71243 -0.70355 -0.65173 -0.63288 -0.59074 -0.58000 -0.55547 -0.55334 -0.54519 -0.53161 -0.50238 -0.49563 -0.47751 -0.47145 -0.46819 -0.46476 -0.45470 -0.44864 -0.43020 -0.40859 -0.40389 -0.38217 -0.37267 -0.36144 -0.35464 -0.34231 -0.34074 -0.33980 -0.32889 -0.31876 -0.28701 -0.28004 -0.26244 -0.26169 -0.11524 -0.03939 -0.01815 -0.00190 0.00999 0.01455 0.01664 0.02988 0.03135 0.03461 0.03963 0.04305 0.04527 0.04972 0.05897 0.06295 0.06535 0.07032 0.07355 0.08689 0.08764 0.08890 0.09053 0.10080 0.10165 0.10717 0.11347 0.11803 0.12171 0.12526 0.12937 0.13264 0.13562 0.13928 0.14277 0.14821 0.15228 0.15453 0.15588 0.16190 0.16961 0.17765 0.17996 0.18003 0.18577 0.18945 0.19419 0.20367 0.20657 0.20822 0.21328 0.21522 0.21878 0.22360 0.22440 0.22530 0.23231 0.23941 0.24087 0.24230 0.24372 0.25432 0.25633 0.26604 0.27068 0.27217 0.28461 0.28546 0.28907 0.29802 0.30000 0.30335 0.30654 0.31445 0.31593 0.32087 0.32099 0.32582 0.32796 0.33366 0.34571 0.34903 0.35576 0.36185 0.36719 0.37551 0.37815 0.38470 0.38991 0.39588 0.40179 0.41251 0.42156 0.43450 0.44474 0.45770 0.46077 0.47783 0.49112 0.49675 0.50005 0.51019 0.52276 0.53277 0.54320 0.55245 0.55713 0.56719 0.56844 0.57966 0.59363 0.60228 0.61232 0.62228 0.63833 0.64290 0.64795 0.65524 0.66144 0.66608 0.66942 0.68002 0.68772 0.69526 0.70930 0.71351 0.72383 0.73975 0.74063 0.75515 0.78030 0.80694 0.81555 0.82749 0.84155 0.84720 0.84963 0.85658 0.86145 0.86898 0.87196 0.88847 0.91073 0.91519 0.91932 0.93360 0.94496 0.95104 0.96146 0.98066 0.98373 0.99831 1.00481 1.01693 1.03070 1.04769 1.04851 1.05639 1.06487 1.07247 1.09586 1.10726 1.10922 1.11605 1.13243 1.14524 1.16678 1.17629 1.18907 1.20064 1.21005 1.21377 1.23289 1.24393 1.25372 1.27140 1.29644 1.30207 1.32951 1.35519 1.36179 1.38485 1.41490 1.44862 1.45712 1.47149 1.49459 1.50967 1.52806 1.53676 1.54933 1.55461 1.55961 1.56308 1.57774 1.58546 1.58931 1.60250 1.61037 1.62100 1.64923 1.67366 1.67914 1.68772 1.68948 1.69735 1.71366 1.72226 1.74043 1.74735 1.76533 1.76756 1.77788 1.80552 1.80883 1.83408 1.83930 1.85034 1.86829 1.89867 1.91477 1.92176 1.92843 1.93618 1.96587 1.97102 1.98596 2.00938 2.02271 2.03320 2.04595 2.06135 2.06962 2.07731 2.13836 2.16151 2.17296 2.19879 2.20256 2.25109 2.25637 2.28201 2.31636 2.40502 2.41281 2.43749 2.45007 2.47239 2.48602 2.49894 2.50049 2.51754 2.52260 2.54814 2.56749 2.61731 2.62516 2.64123 2.65041 2.66494 2.69095 2.71241 2.72902 2.74824 2.75691 2.76070 2.76603 2.77229 2.77942 2.78487 2.79757 2.80581 2.83900 2.85268 2.86831 2.87535 2.88678 2.90237 2.93938 2.94214 2.95677 2.96321 3.00854 3.03104 3.05166 3.06044 3.06966 3.08464 3.10273 3.10675 3.18445 3.19124 3.25020 3.26915 3.29078 3.34088 3.35324 3.41174 3.41833 3.43609 3.49138 3.52489 3.61404 3.63043 3.67342 3.75739 3.78552 3.79174 3.80587 3.80847 3.81632 3.82783 3.96439 3.99254 4.00441 4.13837 4.14519 4.18164 4.51372 4.71684 4.82330 4.96787 4.99670 5.00971 5.02709 5.04453 5.07282 5.08688 5.09244 5.15341 5.22714 5.43214 5.45963 5.63798 5.74550 6.23296 7.21968 7.98370 13.92300 13.96001 14.02596 17.35711 17.37319 17.48610 23.57531 23.90308 23.90422 23.91821 23.93615 24.02349 24.09695 24.17376 35.38089 49.87589 49.87974 49.88680 49.92963 49.98286 163.33437 189.18436 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 S P O O O O O N C C C C C C C C H H H H H H H H H H -0.238662 0.223737 -0.181549 -0.110295 -0.232994 -0.097758 -0.102554 -0.137443 0.114314 0.566201 -0.776915 -0.020530 -0.445593 0.143922 -0.387120 -0.287729 0.208098 0.187089 0.194032 0.194012 0.203689 0.197623 0.193609 0.199565 0.200133 0.193120 -0.00000 6.7934 -0.0241 -6.5150 9.4126 -145.2210 -92.4258 -113.1986 -1.9510 -10.2716 0.1279 -28.2726 24.5227 3.7499 -1.9510 -10.2716 0.1279 297.1032 10.7975 -23.5456 36.2809 -23.2751 -57.9655 -8.0236 1.9812 -26.7920 -0.0836 -6898.5490 -843.7039 -687.4564 -96.9084 -76.8257 26.3141 8.9830 -73.7712 -0.5462 -1015.3394 -1026.2427 -257.9709 -14.4576 -52.9786 10.4134 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON29 APULGAR 2024-05-16T00:00:00.000 0 Wavefunction Parathion-methyl CONF17 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1481.552712 RMSD=6.816e-09 Dipole=-2.6747945,1.2692497,-2.2244234 Quadrupole=-21.0494919,15.1092856,5.9402063,-3.9859113,6.5579488,6.2624141 PG=C01 [X(C8H10N1O5P1S1)] 0 -2.0537395729 -0.5274864109 2.1015337194 0 -2.3454660376 -0.2463445616 0.2068061967 0 -1.1398536984 0.5589030376 -0.5689370258 0 -2.5637776626 -1.5995013523 -0.6062810518 0 -3.5822701153 0.6449483388 -0.2684453479 0 4.808089223 -1.3889898943 -0.121156659 0 5.060803035 0.7277439999 0.2451595058 0 4.353176718 -0.2512079278 0.0038663176 0 0.212280046 0.3127934506 -0.4034676881 0 0.7396099405 -0.9692532821 -0.5625024662 0 1.0211128349 1.4110231252 -0.1184848409 0 2.9132447958 -0.054241561 -0.1392640873 0 2.1069437736 -1.1554545644 -0.426671636 0 2.3888406933 1.2298648803 0.012791794 0 -2.6686644149 -1.6191050937 -2.0654284244 0 -3.7596693666 2.0184345948 0.1863928831 0 0.0935359267 -1.804490073 -0.7984674102 0 0.5714796391 2.3883113472 -0.0019754037 0 2.5412267668 -2.1378398525 -0.5459627232 0 3.0366729628 2.06569248 0.2355717112 0 -1.7741489506 -1.1771166778 -2.5051938643 0 -3.5624443159 -1.0796150824 -2.3780455809 0 -2.7431370283 -2.6698617947 -2.3344258812 0 -2.9191440972 2.629115597 -0.1451144426 0 -3.8501353105 2.0419969158 1.2732363269 0 -4.6824495874 2.360706192 -0.275630642 Gaussian 16 16-May-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 72 C1[X(C8H10NO5PS)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 253.1280609999999 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;8;3;4;5;6;7;2;1;17;18;19;20;21;22;23;24;25;26/rA:26nS0P0O0O0O0O0O0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0537,-.5275,2.1015;-2.3455,-.2463,.2068;-1.1399,.5589,-.5689;-2.5638,-1.5995,-.6063;-3.5823,.6449,-.2684;4.8081,-1.389,-.1212;5.0608,.7277,.2452;4.3532,-.2512,.0039;.2123,.3128,-.4035;.7396,-.9693,-.5625;1.0211,1.411,-.1185;2.9132,-.0542,-.1393;2.1069,-1.1555,-.4267;2.3888,1.2299,.0128;-2.6687,-1.6191,-2.0654;-3.7597,2.0184,.1864;.0935,-1.8045,-.7985;.5715,2.3883,-.002;2.5412,-2.1378,-.546;3.0367,2.0657,.2356;-1.7741,-1.1771,-2.5052;-3.5624,-1.0796,-2.378;-2.7431,-2.6699,-2.3344;-2.9191,2.6291,-.1451;-3.8501,2.042,1.2732;-4.6825,2.3607,-.2756; oldchk=/home/apulgar/almacen/pesticidas/G1_new2/Parathion-methyl/gaussian/water #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum Parathion-methyl CONF17 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 32 31 16 16 16 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 0 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 444 A 428 A 428 684 444 68 68 1388.9121566420 26 26 26 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 -0.0265812507 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.937560 0.000000 3.024375 1.644294 0.000000 2.956622 1.593676 2.586052 0.000000 3.054146 1.596857 2.462336 2.487773 0.000000 7.264106 7.251658 6.274776 7.390811 8.634624 0.000000 7.459118 7.470150 6.256149 8.017185 8.658716 2.163010 0.000000 6.747230 6.701718 5.581914 7.073502 7.990530 1.231716 1.231789 0.000000 3.480797 2.688333 1.384274 3.377055 3.811452 4.908893 4.909285 4.198934 0.000000 3.885235 3.260694 2.422331 3.363257 4.622852 4.113817 4.712200 3.727496 1.395354 0.000000 4.259228 3.766502 2.366177 4.706659 4.669100 4.709700 4.113175 3.725672 1.393389 2.437645 0.000000 5.469558 5.273586 4.121671 5.709966 6.534315 2.317826 2.317604 1.460372 2.738563 2.396052 2.393240 0.000000 4.908916 4.588216 3.674365 4.695218 5.969392 2.728381 3.566942 2.459388 2.397090 1.386623 2.803715 1.394774 0.000000 5.214177 4.962912 3.638720 5.737333 6.006279 3.567787 2.728645 2.460137 2.398272 2.808389 1.385905 1.395367 2.441791 0.000000 4.351246 2.674318 3.052944 1.463044 3.031462 7.728841 8.401856 7.447105 3.846321 3.781194 5.156231 6.108733 5.070200 6.165548 0.000000 3.613817 2.670133 3.092602 3.892037 1.457674 9.225596 8.914599 8.426320 4.362743 5.452581 4.828848 6.994986 6.698251 6.201303 4.415052 0.000000 3.827733 3.063841 2.675736 2.672129 4.448845 4.781046 5.672311 4.604451 2.157085 1.081994 3.415011 3.383589 2.147857 3.890228 3.044554 5.516511 0.000000 4.451787 3.936188 2.568432 5.108588 4.512644 5.677241 4.792972 4.611760 2.144294 3.408181 1.082052 3.386558 3.885395 2.155230 5.551194 4.350993 4.294463 0.000000 5.542219 5.293787 4.563256 5.133665 6.731875 2.424851 3.896885 2.672986 3.383770 2.147485 3.884316 2.155269 1.080700 3.417143 5.451681 7.583683 2.483157 4.966072 0.000000 6.009883 5.857795 4.512319 6.745918 6.788443 3.898718 2.426376 2.674864 3.385000 3.888999 2.148588 2.156353 3.417419 1.080706 7.170998 6.796685 4.970876 2.497537 4.304178 0.000000 4.660701 2.923642 2.676786 2.099474 3.404742 7.003883 7.609830 6.685567 3.253150 3.183746 4.495368 5.369370 4.402682 5.428102 1.090369 4.625849 2.606676 4.947762 4.835705 6.416511 0.000000 4.758956 2.976043 3.438977 2.099230 2.724872 8.674969 9.192831 8.307636 4.481775 4.670765 5.684883 6.928065 5.996297 6.816714 1.089780 4.026556 4.048049 5.895893 6.459967 7.763524 1.795459 0.000000 4.974211 3.534040 4.014024 2.040668 3.995045 7.972466 8.893788 7.853354 4.621615 4.261609 5.977758 6.607182 5.427360 6.859628 1.087196 5.419224 3.339873 6.481676 5.604119 7.901681 1.787844 1.789428 0.000000 3.969948 2.953172 2.762477 4.268508 2.095678 8.709528 8.212617 7.823369 3.903577 5.148685 4.124328 6.420062 6.297921 5.491588 4.668803 1.090555 5.399997 3.501847 7.259490 5.994508 4.622596 4.376585 5.736133 0.000000 3.242739 2.939015 3.597054 4.295092 2.097684 9.417051 9.065816 8.611877 4.722785 5.788206 5.105299 7.220297 6.971383 6.416627 5.093744 1.090857 5.885572 4.614843 7.850480 6.964585 5.380423 4.812389 6.036745 1.795319 0.000000 4.571945 3.534254 3.985287 4.503481 2.038203 10.205607 9.892864 9.409716 5.307416 6.369431 5.784221 7.971521 7.647357 7.166947 4.805997 1.087262 6.358636 5.261124 8.514194 7.741654 5.093658 4.184540 5.771151 1.788386 1.786984 0.000000 C8H10NO5PS 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 0 253.1280609999999 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;8;3;4;5;6;7;2;1;17;18;19;20;21;22;23;24;25;26/rA:26nS0P0O0O0O0O0O0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.9796,-.5598,2.0728;2.2526,.0877,.2671;1.0549,-.2905,-.7942;2.4304,1.6692,.1833;3.5024,-.4449,-.5722;-4.9281,1.0673,.5222;-5.1293,-.9799,-.1467;-4.4466,.0157,.0984;-.3,-.1854,-.531;-.8575,1.0076,-.0695;-1.0807,-1.3094,-.7933;-3.0047,-.0543,-.1221;-2.2267,1.0734,.1395;-2.4502,-1.2459,-.5907;2.5157,2.3732,-1.0964;3.7159,-1.8663,-.8148;-.2331,1.8723,.113;-.6081,-2.2154,-1.1492;-2.684,1.9856,.4953;-3.0765,-2.1049,-.7851;1.6255,2.1662,-1.691;3.417,2.0663,-1.6266;2.5635,3.4289,-.8413;2.8848,-2.2716,-1.3929;3.8211,-2.3942,.134;4.6399,-1.9283,-1.3845; 0.9523443 0.2041450 0.1954379 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= 428 RedAO= T EigKep= 1.26D-06 NBF= 428 NBsUse= 428 1.00D-06 EigRej= -1.00D+00 NBFU= 428 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= 441 441 441 441 441 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 1 1 -1481.55271204455 -1481.55271204 1 1.477680531298e+03 -6.272760399847e+03 1.924626295487e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246323060 LenY= 4246125480 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 3.4903 355.23 0.0151 0.000 67 69 0.34642 68 69 0.61457 -1481.42444688 2 Singlet-A 3.5198 352.24 0.0506 0.000 67 69 0.61205 68 69 -0.34613 3 Singlet-A 3.8154 324.96 0.0010 0.000 64 69 0.69438 4 Singlet-A 3.9251 315.87 0.0441 0.000 65 69 0.63939 66 69 0.27265 5 Singlet-A 4.0413 306.80 0.3230 0.000 65 69 -0.27629 66 69 0.64281 6 Singlet-A 4.4812 276.68 0.0004 0.000 60 69 0.48123 61 69 0.50630 7 Singlet-A 5.3205 233.03 0.0015 0.000 60 69 0.16535 61 69 -0.10470 63 69 0.66481 8 Singlet-A 5.3525 231.64 0.0052 0.000 68 70 0.69380 9 Singlet-A 5.4118 229.10 0.0242 0.000 67 70 0.69268 10 Singlet-A 5.5736 222.45 0.0004 0.000 57 69 -0.10921 59 69 -0.14703 60 69 0.45413 61 69 -0.43777 63 69 -0.22253 PT7527.900S 2024-05-16T20:30:40.000 -88.82209 -77.21963 -19.18650 -19.17656 -19.17653 -19.17349 -19.17272 -14.57120 -10.27256 -10.24630 -10.22794 -10.22728 -10.20969 -10.20942 -10.20020 -10.19892 -7.91010 -6.69968 -5.87467 -5.86663 -5.86653 -4.86248 -4.86158 -4.85966 -1.25160 -1.12064 -1.07567 -1.07077 -1.05331 -0.90161 -0.82321 -0.78438 -0.77551 -0.71994 -0.71243 -0.70355 -0.65173 -0.63288 -0.59074 -0.58000 -0.55547 -0.55334 -0.54519 -0.53161 -0.50238 -0.49563 -0.47751 -0.47145 -0.46819 -0.46476 -0.45470 -0.44864 -0.43020 -0.40859 -0.40389 -0.38217 -0.37267 -0.36144 -0.35464 -0.34231 -0.34074 -0.33980 -0.32889 -0.31876 -0.28701 -0.28004 -0.26244 -0.26169 -0.11524 -0.03939 -0.01815 -0.00190 0.00999 0.01455 0.01664 0.02988 0.03135 0.03461 0.03963 0.04305 0.04527 0.04972 0.05897 0.06295 0.06535 0.07032 0.07355 0.08689 0.08764 0.08890 0.09053 0.10080 0.10165 0.10717 0.11347 0.11803 0.12171 0.12526 0.12937 0.13264 0.13562 0.13928 0.14277 0.14821 0.15228 0.15453 0.15588 0.16190 0.16961 0.17765 0.17996 0.18003 0.18577 0.18945 0.19419 0.20367 0.20657 0.20822 0.21328 0.21522 0.21878 0.22360 0.22440 0.22530 0.23231 0.23941 0.24087 0.24230 0.24372 0.25432 0.25633 0.26604 0.27068 0.27217 0.28461 0.28546 0.28907 0.29802 0.30000 0.30335 0.30654 0.31445 0.31593 0.32087 0.32099 0.32582 0.32796 0.33366 0.34571 0.34903 0.35576 0.36185 0.36719 0.37551 0.37815 0.38470 0.38991 0.39588 0.40179 0.41251 0.42156 0.43450 0.44474 0.45770 0.46077 0.47783 0.49112 0.49675 0.50005 0.51019 0.52276 0.53277 0.54320 0.55245 0.55713 0.56719 0.56844 0.57966 0.59363 0.60228 0.61232 0.62228 0.63833 0.64290 0.64795 0.65524 0.66144 0.66608 0.66942 0.68002 0.68772 0.69526 0.70930 0.71351 0.72383 0.73975 0.74063 0.75515 0.78030 0.80694 0.81555 0.82749 0.84155 0.84720 0.84963 0.85658 0.86145 0.86898 0.87196 0.88847 0.91073 0.91519 0.91932 0.93360 0.94496 0.95104 0.96146 0.98066 0.98373 0.99831 1.00481 1.01693 1.03070 1.04769 1.04851 1.05639 1.06487 1.07247 1.09586 1.10726 1.10922 1.11605 1.13243 1.14524 1.16678 1.17629 1.18907 1.20064 1.21005 1.21377 1.23289 1.24393 1.25372 1.27140 1.29644 1.30207 1.32951 1.35519 1.36179 1.38485 1.41490 1.44862 1.45712 1.47149 1.49459 1.50967 1.52806 1.53676 1.54933 1.55461 1.55961 1.56308 1.57774 1.58546 1.58931 1.60250 1.61037 1.62100 1.64923 1.67366 1.67914 1.68772 1.68948 1.69735 1.71366 1.72226 1.74043 1.74735 1.76533 1.76756 1.77788 1.80552 1.80883 1.83408 1.83930 1.85034 1.86829 1.89867 1.91477 1.92176 1.92843 1.93618 1.96587 1.97102 1.98596 2.00938 2.02271 2.03320 2.04595 2.06135 2.06962 2.07731 2.13836 2.16151 2.17296 2.19879 2.20256 2.25109 2.25637 2.28201 2.31636 2.40502 2.41281 2.43749 2.45007 2.47239 2.48602 2.49894 2.50049 2.51754 2.52260 2.54814 2.56749 2.61731 2.62516 2.64123 2.65041 2.66494 2.69095 2.71241 2.72902 2.74824 2.75691 2.76070 2.76603 2.77229 2.77942 2.78487 2.79757 2.80581 2.83900 2.85268 2.86831 2.87535 2.88678 2.90237 2.93938 2.94214 2.95677 2.96321 3.00854 3.03104 3.05166 3.06044 3.06966 3.08464 3.10273 3.10675 3.18445 3.19124 3.25020 3.26915 3.29078 3.34088 3.35324 3.41174 3.41833 3.43609 3.49138 3.52489 3.61404 3.63043 3.67342 3.75739 3.78552 3.79174 3.80587 3.80847 3.81632 3.82783 3.96439 3.99254 4.00441 4.13837 4.14519 4.18164 4.51372 4.71684 4.82330 4.96787 4.99670 5.00971 5.02709 5.04453 5.07282 5.08688 5.09244 5.15341 5.22714 5.43214 5.45963 5.63798 5.74550 6.23296 7.21968 7.98370 13.92300 13.96001 14.02596 17.35711 17.37319 17.48610 23.57531 23.90308 23.90422 23.91821 23.93615 24.02349 24.09695 24.17376 35.38089 49.87589 49.87974 49.88680 49.92963 49.98286 163.33437 189.18436 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 S P O O O O O N C C C C C C C C H H H H H H H H H H -0.238662 0.223737 -0.181549 -0.110295 -0.232994 -0.097758 -0.102554 -0.137443 0.114314 0.566201 -0.776915 -0.020531 -0.445593 0.143922 -0.387120 -0.287729 0.208098 0.187089 0.194032 0.194012 0.203689 0.197623 0.193609 0.199565 0.200133 0.193120 -0.00000 6.7934 -0.0241 -6.5150 9.4126 -145.2210 -92.4258 -113.1986 -1.9510 -10.2716 0.1279 -28.2726 24.5227 3.7499 -1.9510 -10.2716 0.1279 297.1032 10.7975 -23.5456 36.2809 -23.2751 -57.9655 -8.0236 1.9812 -26.7920 -0.0836 -6898.5490 -843.7039 -687.4564 -96.9084 -76.8257 26.3141 8.9830 -73.7712 -0.5462 -1015.3394 -1026.2427 -257.9709 -14.4576 -52.9786 10.4134 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON29 APULGAR 2024-05-16T00:00:00.000 0 Electronic spectrum Parathion-methyl CONF17 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1481.552712 RMSD=3.443e-09 PG=C01 [X(C8H10N1O5P1S1)] 0 -2.0537395729 -0.5274864109 2.1015337194 0 -2.3454660376 -0.2463445616 0.2068061967 0 -1.1398536984 0.5589030376 -0.5689370258 0 -2.5637776626 -1.5995013523 -0.6062810518 0 -3.5822701153 0.6449483388 -0.2684453479 0 4.808089223 -1.3889898943 -0.121156659 0 5.060803035 0.7277439999 0.2451595058 0 4.353176718 -0.2512079278 0.0038663176 0 0.212280046 0.3127934506 -0.4034676881 0 0.7396099405 -0.9692532821 -0.5625024662 0 1.0211128349 1.4110231252 -0.1184848409 0 2.9132447958 -0.054241561 -0.1392640873 0 2.1069437736 -1.1554545644 -0.426671636 0 2.3888406933 1.2298648803 0.012791794 0 -2.6686644149 -1.6191050937 -2.0654284244 0 -3.7596693666 2.0184345948 0.1863928831 0 0.0935359267 -1.804490073 -0.7984674102 0 0.5714796391 2.3883113472 -0.0019754037 0 2.5412267668 -2.1378398525 -0.5459627232 0 3.0366729628 2.06569248 0.2355717112 0 -1.7741489506 -1.1771166778 -2.5051938643 0 -3.5624443159 -1.0796150824 -2.3780455809 0 -2.7431370283 -2.6698617947 -2.3344258812 0 -2.9191440972 2.629115597 -0.1451144426 0 -3.8501353105 2.0419969158 1.2732363269 0 -4.6824495874 2.360706192 -0.275630642 Gaussian 16 16-May-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 72 C1[X(C8H10NO5PS)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 253.1280609999999 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;8;3;4;5;6;7;2;1;17;18;19;20;21;22;23;24;25;26/rA:26nS0P0O0O0O0O0O0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0537,-.5275,2.1015;-2.3455,-.2463,.2068;-1.1399,.5589,-.5689;-2.5638,-1.5995,-.6063;-3.5823,.6449,-.2684;4.8081,-1.389,-.1212;5.0608,.7277,.2452;4.3532,-.2512,.0039;.2123,.3128,-.4035;.7396,-.9693,-.5625;1.0211,1.411,-.1185;2.9132,-.0542,-.1393;2.1069,-1.1555,-.4267;2.3888,1.2299,.0128;-2.6687,-1.6191,-2.0654;-3.7597,2.0184,.1864;.0935,-1.8045,-.7985;.5715,2.3883,-.002;2.5412,-2.1378,-.546;3.0367,2.0657,.2356;-1.7741,-1.1771,-2.5052;-3.5624,-1.0796,-2.378;-2.7431,-2.6699,-2.3344;-2.9191,2.6291,-.1451;-3.8501,2.042,1.2732;-4.6825,2.3607,-.2756; oldchk=/home/apulgar/almacen/pesticidas/G1_new2/Parathion-methyl/gaussian/water #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Parathion-methyl CONF17 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 32 31 16 16 16 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 0 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 826 A 730 A 730 1066 826 68 68 1388.9121566420 26 26 26 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 -0.0265812507 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.937560 0.000000 3.024375 1.644294 0.000000 2.956622 1.593676 2.586052 0.000000 3.054146 1.596857 2.462336 2.487773 0.000000 7.264106 7.251658 6.274776 7.390811 8.634624 0.000000 7.459118 7.470150 6.256149 8.017185 8.658716 2.163010 0.000000 6.747230 6.701718 5.581914 7.073502 7.990530 1.231716 1.231789 0.000000 3.480797 2.688333 1.384274 3.377055 3.811452 4.908893 4.909285 4.198934 0.000000 3.885235 3.260694 2.422331 3.363257 4.622852 4.113817 4.712200 3.727496 1.395354 0.000000 4.259228 3.766502 2.366177 4.706659 4.669100 4.709700 4.113175 3.725672 1.393389 2.437645 0.000000 5.469558 5.273586 4.121671 5.709966 6.534315 2.317826 2.317604 1.460372 2.738563 2.396052 2.393240 0.000000 4.908916 4.588216 3.674365 4.695218 5.969392 2.728381 3.566942 2.459388 2.397090 1.386623 2.803715 1.394774 0.000000 5.214177 4.962912 3.638720 5.737333 6.006279 3.567787 2.728645 2.460137 2.398272 2.808389 1.385905 1.395367 2.441791 0.000000 4.351246 2.674318 3.052944 1.463044 3.031462 7.728841 8.401856 7.447105 3.846321 3.781194 5.156231 6.108733 5.070200 6.165548 0.000000 3.613817 2.670133 3.092602 3.892037 1.457674 9.225596 8.914599 8.426320 4.362743 5.452581 4.828848 6.994986 6.698251 6.201303 4.415052 0.000000 3.827733 3.063841 2.675736 2.672129 4.448845 4.781046 5.672311 4.604451 2.157085 1.081994 3.415011 3.383589 2.147857 3.890228 3.044554 5.516511 0.000000 4.451787 3.936188 2.568432 5.108588 4.512644 5.677241 4.792972 4.611760 2.144294 3.408181 1.082052 3.386558 3.885395 2.155230 5.551194 4.350993 4.294463 0.000000 5.542219 5.293787 4.563256 5.133665 6.731875 2.424851 3.896885 2.672986 3.383770 2.147485 3.884316 2.155269 1.080700 3.417143 5.451681 7.583683 2.483157 4.966072 0.000000 6.009883 5.857795 4.512319 6.745918 6.788443 3.898718 2.426376 2.674864 3.385000 3.888999 2.148588 2.156353 3.417419 1.080706 7.170998 6.796685 4.970876 2.497537 4.304178 0.000000 4.660701 2.923642 2.676786 2.099474 3.404742 7.003883 7.609830 6.685567 3.253150 3.183746 4.495368 5.369370 4.402682 5.428102 1.090369 4.625849 2.606676 4.947762 4.835705 6.416511 0.000000 4.758956 2.976043 3.438977 2.099230 2.724872 8.674969 9.192831 8.307636 4.481775 4.670765 5.684883 6.928065 5.996297 6.816714 1.089780 4.026556 4.048049 5.895893 6.459967 7.763524 1.795459 0.000000 4.974211 3.534040 4.014024 2.040668 3.995045 7.972466 8.893788 7.853354 4.621615 4.261609 5.977758 6.607182 5.427360 6.859628 1.087196 5.419224 3.339873 6.481676 5.604119 7.901681 1.787844 1.789428 0.000000 3.969948 2.953172 2.762477 4.268508 2.095678 8.709528 8.212617 7.823369 3.903577 5.148685 4.124328 6.420062 6.297921 5.491588 4.668803 1.090555 5.399997 3.501847 7.259490 5.994508 4.622596 4.376585 5.736133 0.000000 3.242739 2.939015 3.597054 4.295092 2.097684 9.417051 9.065816 8.611877 4.722785 5.788206 5.105299 7.220297 6.971383 6.416627 5.093744 1.090857 5.885572 4.614843 7.850480 6.964585 5.380423 4.812389 6.036745 1.795319 0.000000 4.571945 3.534254 3.985287 4.503481 2.038203 10.205607 9.892864 9.409716 5.307416 6.369431 5.784221 7.971521 7.647357 7.166947 4.805997 1.087262 6.358636 5.261124 8.514194 7.741654 5.093658 4.184540 5.771151 1.788386 1.786984 0.000000 C8H10NO5PS 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 0 253.1280609999999 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;8;3;4;5;6;7;2;1;17;18;19;20;21;22;23;24;25;26/rA:26nS0P0O0O0O0O0O0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.9796,-.5598,2.0728;2.2526,.0877,.2671;1.0549,-.2905,-.7942;2.4304,1.6692,.1833;3.5024,-.4449,-.5722;-4.9281,1.0673,.5222;-5.1293,-.9799,-.1467;-4.4466,.0157,.0984;-.3,-.1854,-.531;-.8575,1.0076,-.0695;-1.0807,-1.3094,-.7933;-3.0047,-.0543,-.1221;-2.2267,1.0734,.1395;-2.4502,-1.2459,-.5907;2.5157,2.3732,-1.0964;3.7159,-1.8663,-.8148;-.2331,1.8723,.113;-.6081,-2.2154,-1.1492;-2.684,1.9856,.4953;-3.0765,-2.1049,-.7851;1.6255,2.1662,-1.691;3.417,2.0663,-1.6266;2.5635,3.4289,-.8413;2.8848,-2.2716,-1.3929;3.8211,-2.3942,.134;4.6399,-1.9283,-1.3845; 0.9523443 0.2041450 0.1954379 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= 730 RedAO= T EigKep= 1.21D-06 NBF= 730 NBsUse= 728 1.00D-06 EigRej= 9.72D-07 NBFU= 728 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= 815 815 815 815 815 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 1 1 -1481.55570429470 -1481.64174763813 -0.086043343424 -1481.63960637286 0.002141265265 -1481.64405141399 -0.004445041126 -1481.64409427131 -0.000042857323 -1481.64410190451 -0.000007633203 -1481.64410287540 -0.000000970887 -1481.64410291399 -0.000000038589 -1481.64410292506 -0.000000011074 -1481.64410292542 -0.000000000354 -1481.64410292569 -0.000000000273 -1481.64410292573 -0.000000000042 -1481.64410293 12 1.477299882013e+03 -6.273186060733e+03 1.925341214776e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245340960 LenY= 4244657858 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. PT8563.300S 2024-05-16T20:36:40.000 -88.81848 -77.20320 -19.18375 -19.17477 -19.17477 -19.17077 -19.17001 -14.56824 -10.26942 -10.24328 -10.22504 -10.22449 -10.20722 -10.20707 -10.19747 -10.19633 -7.90598 -6.67933 -5.86953 -5.86316 -5.86309 -4.84263 -4.84164 -4.83950 -1.24519 -1.11202 -1.07005 -1.06411 -1.04666 -0.89807 -0.81898 -0.78154 -0.76748 -0.71524 -0.70818 -0.69880 -0.64867 -0.62866 -0.58754 -0.57737 -0.55262 -0.54866 -0.54268 -0.52706 -0.49945 -0.49230 -0.47563 -0.46894 -0.46611 -0.46279 -0.45257 -0.44666 -0.42755 -0.40558 -0.40108 -0.38001 -0.37056 -0.35875 -0.35294 -0.34023 -0.33870 -0.33855 -0.32728 -0.31727 -0.28585 -0.27828 -0.26103 -0.26051 -0.11271 -0.03883 -0.01606 -0.00146 0.01032 0.01384 0.01640 0.02921 0.03048 0.03389 0.03762 0.04167 0.04400 0.04861 0.05771 0.06168 0.06403 0.06965 0.07220 0.08516 0.08559 0.08708 0.09361 0.09947 0.10050 0.10602 0.11226 0.11642 0.11953 0.12274 0.12766 0.13130 0.13275 0.13694 0.13860 0.14584 0.14876 0.15076 0.15419 0.15878 0.16422 0.17282 0.17566 0.17684 0.18212 0.18608 0.18937 0.19637 0.19864 0.20081 0.20495 0.20844 0.21144 0.21696 0.21857 0.22143 0.22539 0.22696 0.23185 0.23512 0.23861 0.24352 0.25007 0.25758 0.26393 0.26518 0.26833 0.27566 0.27822 0.28108 0.28603 0.29061 0.29193 0.29989 0.30168 0.30519 0.30888 0.31367 0.31712 0.32035 0.32356 0.32884 0.33226 0.33468 0.34259 0.34443 0.34800 0.35010 0.35992 0.37009 0.37133 0.37798 0.37974 0.38636 0.39627 0.40072 0.40459 0.40867 0.41819 0.42295 0.42571 0.43085 0.43489 0.43808 0.44083 0.44818 0.45118 0.45412 0.46133 0.46826 0.47848 0.48354 0.48905 0.49465 0.50052 0.50886 0.51535 0.51756 0.52296 0.52728 0.53496 0.54066 0.54525 0.55157 0.56002 0.56557 0.57382 0.57942 0.58196 0.58644 0.59175 0.59998 0.60631 0.60954 0.61208 0.61903 0.62910 0.63665 0.64162 0.64848 0.65395 0.65928 0.67102 0.67393 0.68142 0.69418 0.69913 0.70866 0.71163 0.72288 0.72747 0.73224 0.73458 0.74203 0.74741 0.75045 0.76605 0.78402 0.79003 0.79252 0.79763 0.81016 0.82160 0.82273 0.82532 0.83193 0.83543 0.84211 0.84712 0.85851 0.87349 0.87705 0.90116 0.90476 0.91129 0.92121 0.92609 0.93480 0.94454 0.94915 0.95403 0.96108 0.97327 0.98178 0.98911 0.99719 1.00093 1.00359 1.00896 1.01579 1.02173 1.03242 1.03599 1.04093 1.04536 1.04835 1.06017 1.06437 1.07287 1.07547 1.08645 1.09331 1.09592 1.10140 1.11056 1.11469 1.11674 1.12175 1.12839 1.13787 1.14019 1.14497 1.15680 1.15951 1.16382 1.16797 1.17994 1.18332 1.18643 1.18946 1.20008 1.21329 1.21531 1.22818 1.22953 1.23243 1.24307 1.25387 1.25847 1.26357 1.27486 1.28050 1.28820 1.29627 1.29676 1.31073 1.31700 1.32110 1.32455 1.32888 1.33453 1.34432 1.35657 1.36218 1.36596 1.37099 1.38077 1.38968 1.39514 1.40203 1.40646 1.40991 1.41633 1.42522 1.42907 1.43288 1.43428 1.44898 1.45410 1.46784 1.47529 1.48612 1.49137 1.50999 1.52143 1.52746 1.53426 1.54619 1.55455 1.57323 1.57981 1.59503 1.61171 1.61941 1.63004 1.63378 1.63751 1.65977 1.67980 1.68610 1.69386 1.69927 1.71513 1.71763 1.72201 1.75367 1.77225 1.79537 1.81967 1.82886 1.84283 1.84472 1.85854 1.87304 1.88384 1.89679 1.90618 1.92766 1.93665 1.95360 1.95940 1.97062 1.98377 1.99498 1.99941 2.01066 2.01824 2.02343 2.03847 2.05334 2.05743 2.06061 2.08048 2.08395 2.09403 2.11545 2.12129 2.14157 2.14930 2.16467 2.18579 2.18962 2.22184 2.23844 2.24986 2.26760 2.27883 2.29195 2.30781 2.32782 2.33348 2.34534 2.35053 2.35490 2.39793 2.41301 2.42495 2.44641 2.45425 2.47565 2.48271 2.50139 2.51456 2.55308 2.57685 2.60445 2.62509 2.66438 2.68086 2.69429 2.71026 2.71713 2.74731 2.75198 2.75983 2.78122 2.78867 2.79754 2.81191 2.81558 2.84372 2.85170 2.86579 2.88510 2.88974 2.90054 2.91310 2.91728 2.92683 2.93888 2.96338 2.97209 3.00451 3.01217 3.02389 3.03480 3.04233 3.04545 3.05182 3.06027 3.06866 3.08155 3.11430 3.13626 3.16894 3.18324 3.20437 3.23078 3.25597 3.25675 3.29778 3.30581 3.30856 3.31960 3.33400 3.33987 3.34058 3.34954 3.35985 3.36980 3.37409 3.38376 3.38986 3.39983 3.40563 3.42318 3.42776 3.47129 3.49598 3.52117 3.52410 3.52878 3.53454 3.54286 3.54760 3.55609 3.56570 3.58019 3.58930 3.61137 3.61539 3.62628 3.63517 3.64525 3.66627 3.66974 3.67747 3.69423 3.70379 3.71213 3.72632 3.74555 3.77129 3.77783 3.78603 3.80045 3.81232 3.83050 3.84843 3.85636 3.88016 3.92492 3.93487 3.93986 3.99032 4.03507 4.06529 4.07696 4.09356 4.13937 4.16512 4.16945 4.18091 4.19585 4.21622 4.23315 4.24767 4.25836 4.26251 4.26814 4.27714 4.29314 4.29796 4.31242 4.32572 4.33984 4.34744 4.38294 4.39719 4.40275 4.41986 4.42302 4.43289 4.44330 4.44403 4.46348 4.47968 4.48599 4.50043 4.51308 4.52343 4.53658 4.54421 4.56042 4.60641 4.61488 4.70400 4.71720 4.72717 4.74469 4.75534 4.77122 4.79039 4.82015 4.83428 4.84749 4.86628 4.87318 4.95225 5.00774 5.01292 5.01816 5.02676 5.03190 5.05352 5.06695 5.07552 5.09078 5.10028 5.13692 5.15114 5.15856 5.18288 5.21335 5.22584 5.24395 5.25959 5.28895 5.29871 5.32694 5.37190 5.38585 5.39030 5.41113 5.43379 5.46294 5.46527 5.47819 5.52071 5.53652 5.54401 5.57663 5.59048 5.59356 5.61749 5.62864 5.65799 5.66921 5.70340 5.70484 5.75932 5.79147 5.80595 5.81361 5.82547 5.84230 5.87874 5.91012 5.94715 5.95270 5.96765 6.00708 6.16104 6.20897 6.24294 6.29657 6.33903 6.34616 6.37419 6.40678 6.42349 6.63860 6.72910 6.91068 7.06832 7.10426 7.12829 7.14180 7.16903 7.20806 7.25686 7.27107 7.27775 7.32189 7.32621 7.33415 7.33969 7.34468 7.37792 7.42274 7.45856 7.48225 7.53528 7.59990 7.63813 7.64558 7.80177 7.83508 7.90565 7.90974 7.91608 7.92437 7.92983 7.93822 8.00430 8.03598 8.06282 8.10949 8.12776 8.14565 8.20529 8.23997 8.28257 8.32638 8.47175 8.48813 8.64792 9.36802 10.31134 10.36634 10.71556 11.19817 11.27074 14.21580 14.23842 14.28156 14.28208 14.28744 14.33543 14.34563 14.36714 14.38041 14.39937 14.41636 14.43130 14.44481 14.45925 14.47222 14.56517 14.57785 14.58891 14.64999 14.68499 14.77398 14.80874 14.84506 14.86431 14.88731 14.96585 15.02828 15.41519 17.50029 17.53054 17.80627 24.01634 24.25384 24.26204 24.93753 24.99518 25.35557 25.43570 25.79667 36.10562 50.12352 50.13758 50.20565 50.32603 50.49186 164.33173 189.38868 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 S P O O O O O N C C C C C C C C H H H H H H H H H H -0.667040 1.064328 -0.672228 -0.450378 -0.561149 -0.464524 -0.467879 -0.052946 0.866130 0.480530 -0.385946 0.590458 -0.614751 -0.264259 -0.157851 -0.087255 0.183347 0.170948 0.187762 0.185601 0.219967 0.182985 0.172644 0.188287 0.182439 0.170780 -0.00000 6.8850 0.1041 -6.5021 9.4705 -143.4330 -91.9818 -112.4398 -1.4646 -10.2979 0.3804 -27.4815 23.9697 3.5117 -1.4646 -10.2979 0.3804 295.7120 11.9108 -23.7173 35.0443 -21.4238 -57.3182 -7.3979 2.0346 -25.5382 0.0068 -6821.7957 -844.6636 -686.8077 -88.1338 -78.2999 29.0847 9.8617 -73.2399 0.5418 -1006.9500 -1021.3983 -258.0889 -11.2944 -50.5616 10.1737 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON29 APULGAR 2024-05-16T00:00:00.000 0 Single Point Parathion-methylCONF17 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1481.6441029 RMSD=5.174e-09 Dipole=-2.712111,1.2231521,-2.2430838 Quadrupole=-20.443455,14.8919372,5.5515178,-3.6961561,6.7273834,6.0524935 PG=C01 [X(C8H10N1O5P1S1)] 0 -2.0537395729 -0.5274864109 2.1015337194 0 -2.3454660376 -0.2463445616 0.2068061967 0 -1.1398536984 0.5589030376 -0.5689370258 0 -2.5637776626 -1.5995013523 -0.6062810518 0 -3.5822701153 0.6449483388 -0.2684453479 0 4.808089223 -1.3889898943 -0.121156659 0 5.060803035 0.7277439999 0.2451595058 0 4.353176718 -0.2512079278 0.0038663176 0 0.212280046 0.3127934506 -0.4034676881 0 0.7396099405 -0.9692532821 -0.5625024662 0 1.0211128349 1.4110231252 -0.1184848409 0 2.9132447958 -0.054241561 -0.1392640873 0 2.1069437736 -1.1554545644 -0.426671636 0 2.3888406933 1.2298648803 0.012791794 0 -2.6686644149 -1.6191050937 -2.0654284244 0 -3.7596693666 2.0184345948 0.1863928831 0 0.0935359267 -1.804490073 -0.7984674102 0 0.5714796391 2.3883113472 -0.0019754037 0 2.5412267668 -2.1378398525 -0.5459627232 0 3.0366729628 2.06569248 0.2355717112 0 -1.7741489506 -1.1771166778 -2.5051938643 0 -3.5624443159 -1.0796150824 -2.3780455809 0 -2.7431370283 -2.6698617947 -2.3344258812 0 -2.9191440972 2.629115597 -0.1451144426 0 -3.8501353105 2.0419969158 1.2732363269 0 -4.6824495874 2.360706192 -0.275630642