Gaussian 16 GINC-GALAPAGAR ALCAMI Optimization Parathion-methyl CONF1 gas EM64L-G16RevC.01 8-Sep-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 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:-2.2024,-.6643,1.7451;-2.2191,-.0234,-.0505;-.9352,.8407,-.5319;-2.2827,-1.1014,-1.223;-3.3828,.9811,-.4632;4.8752,-1.2832,.2016;5.2276,.8273,.1518;4.5043,-.1381,.1189;.3751,.5373,-.3393;.8502,-.7636,-.2248;1.252,1.6146,-.2962;3.0746,.0974,-.0343;2.2066,-.9811,-.0701;2.6067,1.3976,-.1472;-3.2376,-2.1574,-1.1825;-3.9005,1.9419,.4515;.1824,-1.6116,-.2651;.8657,2.6205,-.3859;2.5812,-1.9902,.0165;3.2895,2.2336,-.1172;-4.2453,-1.7781,-1.3556;-3.2084,-2.6799,-.2253;-2.9758,-2.8477,-1.9801;-3.1837,2.7457,.6225;-4.1565,1.4815,1.4062;-4.7961,2.3552,-.0051; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6476505/Gau-175056.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6476505/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization Parathion-methyl CONF1 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 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 1.9066 1.6208 1.594 1.5918 1.3587 1.4243 1.424 1.2065 1.2068 1.457 1.3896 1.3897 1.3824 1.0801 1.3799 1.0813 1.3849 1.3865 1.0798 1.0798 1.0906 1.091 1.0868 1.0905 1.0904 1.0869 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 26 116.8758 117.7603 117.564 100.0001 99.5341 101.9382 127.0666 120.4823 121.6709 124.9681 117.5321 117.4998 123.3956 116.0899 120.4921 119.4698 121.3674 119.1592 120.0586 119.5483 120.3922 119.4641 119.427 121.1084 119.6906 119.76 120.5486 119.1792 120.1399 120.6808 110.9213 111.2268 106.775 109.3026 109.0863 109.4716 111.043 111.2802 106.6401 109.1557 109.0979 109.5696 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 46.5471 -81.7393 174.2203 48.3937 176.0953 -81.8299 35.0161 -92.1949 165.3611 28.6651 -153.0559 70.9478 -50.9315 -170.3101 72.0662 -49.7472 -169.1916 0.4227 -179.3221 -179.6696 0.5857 178.0639 -1.2455 -0.1424 -179.4518 -177.927 1.7204 0.4056 -179.9471 -0.156 -179.8242 179.1688 -0.4995 -0.3629 179.7752 179.9928 0.1309 -179.5435 0.1221 0.1969 179.8624 179.8046 -0.3343 0.0641 179.9253 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1391.2138895045 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= 1.06D-06 NBF= 428 NBsUse= 428 1.00D-06 EigRej= -1.00D+00 NBFU= 428 Berny optimization. local minimum Step number 23 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00028 0.00248 0.00394 0.00590 0.01210 0.01440 0.01879 0.01915 0.02215 0.02232 0.02264 0.02280 0.02295 0.02301 0.02308 0.02321 0.10265 0.10275 0.10718 0.10731 0.10924 0.12857 0.13221 0.13788 0.15285 0.15794 0.15992 0.15998 0.16000 0.16006 0.16023 0.16047 0.16140 0.16702 0.19470 0.21172 0.21991 0.22194 0.23098 0.23443 0.24159 0.24965 0.25003 0.26868 0.31257 0.33954 0.34462 0.34721 0.34750 0.34806 0.35070 0.35182 0.35842 0.36004 0.36078 0.36175 0.36600 0.41505 0.42865 0.44117 0.44382 0.45796 0.46585 0.47852 0.48494 0.48819 0.50524 0.50910 0.53388 0.55291 0.89704 1.01841 -1.23738913e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 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 3.64995 3.08497 3.02945 3.02682 2.60743 2.73326 2.73021 2.31598 2.31629 2.78853 2.63636 2.63415 2.62364 2.04336 2.62120 2.04489 2.63005 2.63199 2.04283 2.04277 2.06303 2.06387 2.05581 2.06377 2.06327 2.05591 2.03005 2.05740 2.05682 1.74999 1.74683 1.76845 2.20199 2.10986 2.12828 2.17366 2.05505 2.05447 2.13446 2.03072 2.11749 2.08001 2.09787 2.10527 2.08702 2.07952 2.11665 2.07880 2.07839 2.12599 2.08086 2.11376 2.08856 2.07497 2.11831 2.08988 1.91887 1.92545 1.84664 1.92564 1.92105 1.92480 1.91902 1.92705 1.84665 1.92436 1.91945 1.92597 0.80978 -1.42943 3.04582 0.95357 -3.10845 -1.31811 0.80792 -1.41035 3.07996 0.67739 -2.49828 1.17740 -0.95023 -3.03197 1.21217 -0.91501 -2.99902 -0.00472 3.14003 3.13643 -0.00201 3.11017 -0.02178 0.00432 -3.12763 -3.10670 0.03444 0.00118 -3.14086 -0.00451 3.14032 3.12739 -0.01097 -0.00631 -3.14105 3.13575 0.00100 -3.13904 -0.00063 -0.00069 3.13772 -3.13868 -0.00382 0.00616 3.14102 -0.00001 0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00002 -0.00000 -0.00001 0.00001 0.00002 -0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 -0.00000 0.00001 0.00005 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00003 -0.00003 -0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00004 -0.00004 -0.00005 0.00005 0.00006 0.00006 0.00012 0.00011 0.00012 -0.00058 -0.00059 -0.00006 -0.00006 -0.00006 0.00003 0.00003 0.00003 0.00009 0.00009 0.00009 0.00009 -0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00002 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00004 0.00002 0.00004 0.00000 -0.00001 -0.00001 -0.00003 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00002 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00016 0.00014 0.00016 -0.00012 -0.00011 -0.00013 0.00003 0.00004 0.00004 -0.00003 -0.00001 0.00004 0.00004 0.00004 -0.00020 -0.00019 -0.00019 -0.00009 -0.00009 -0.00008 -0.00008 0.00002 0.00003 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00001 -0.00002 -0.00003 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00002 0.00002 0.00000 -0.00002 -0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00002 -0.00001 0.00007 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00004 -0.00003 -0.00001 0.00000 0.00001 -0.00001 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 -0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00012 0.00010 0.00012 -0.00007 -0.00005 -0.00007 0.00015 0.00015 0.00016 -0.00061 -0.00060 -0.00002 -0.00002 -0.00002 -0.00017 -0.00016 -0.00016 -0.00000 0.00001 0.00000 0.00001 0.00001 0.00003 0.00000 0.00003 -0.00001 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00002 -0.00002 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00001 3.64993 3.08499 3.02947 3.02682 2.60741 2.73326 2.73020 2.31599 2.31630 2.78854 2.63636 2.63416 2.62365 2.04336 2.62120 2.04489 2.63004 2.63199 2.04283 2.04277 2.06304 2.06387 2.05581 2.06377 2.06328 2.05591 2.03006 2.05741 2.05682 1.74999 1.74681 1.76844 2.20206 2.10986 2.12827 2.17366 2.05506 2.05447 2.13449 2.03069 2.11749 2.08001 2.09788 2.10525 2.08703 2.07951 2.11665 2.07880 2.07839 2.12600 2.08086 2.11376 2.08856 2.07497 2.11831 2.08988 1.91887 1.92545 1.84664 1.92564 1.92105 1.92480 1.91902 1.92705 1.84665 1.92436 1.91945 1.92597 0.80990 -1.42933 3.04594 0.95351 -3.10850 -1.31818 0.80806 -1.41020 3.08012 0.67678 -2.49888 1.17738 -0.95025 -3.03199 1.21200 -0.91518 -2.99918 -0.00472 3.14003 3.13643 -0.00200 3.11018 -0.02175 0.00432 -3.12760 -3.10671 0.03443 0.00117 -3.14087 -0.00451 3.14031 3.12737 -0.01099 -0.00631 -3.14105 3.13575 0.00100 -3.13904 -0.00063 -0.00070 3.13771 -3.13868 -0.00382 0.00617 3.14102 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000002 0.001743 0.000400 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.347907e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 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 1.9315 1.6325 1.6031 1.6017 1.3798 1.4464 1.4448 1.2256 1.2257 1.4756 1.3951 1.3939 1.3884 1.0813 1.3871 1.0821 1.3918 1.3928 1.081 1.081 1.0917 1.0922 1.0879 1.0921 1.0918 1.0879 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 26 116.3133 117.8803 117.8471 100.2671 100.0859 101.3248 126.1646 120.886 121.9412 124.5414 117.7459 117.7127 122.2953 116.3519 121.3233 119.1759 120.1989 120.6229 119.5776 119.1475 121.275 119.1065 119.0831 121.8102 119.2244 121.1097 119.6656 118.8872 121.3701 119.7416 109.9429 110.32 105.8049 110.331 110.0679 110.2828 109.9515 110.4119 105.8052 110.2577 109.9764 110.3501 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 46.3971 -81.9005 174.5127 54.6356 -178.1013 -75.5224 46.2902 -80.8073 176.4689 38.8114 -143.1408 67.4598 -54.4443 -173.7193 69.452 -52.4264 -171.831 -0.2705 179.9103 179.7042 -0.115 178.1994 -1.2477 0.2473 -179.1998 -178.0006 1.9735 0.0676 -179.9583 -0.2585 179.9268 179.1862 -0.6285 -0.3614 -179.9689 179.665 0.0575 -179.8535 -0.0361 -0.0395 179.7779 -179.8331 -0.219 0.3528 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0253853100 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:-2.2024,-.6643,1.7451;-2.2191,-.0234,-.0505;-.9352,.8407,-.5319;-2.2827,-1.1014,-1.223;-3.3828,.9811,-.4632;4.8752,-1.2832,.2016;5.2276,.8273,.1518;4.5043,-.1381,.1189;.3752,.5373,-.3393;.8502,-.7636,-.2248;1.252,1.6146,-.2962;3.0746,.0974,-.0343;2.2066,-.9811,-.0701;2.6066,1.3976,-.1472;-3.2376,-2.1574,-1.1825;-3.9005,1.9419,.4515;.1824,-1.6116,-.2652;.8657,2.6205,-.3859;2.5812,-1.9902,.0165;3.2895,2.2336,-.1172;-4.2453,-1.7781,-1.3556;-3.2084,-2.6799,-.2253;-2.9758,-2.8477,-1.9801;-3.1837,2.7457,.6225;-4.1565,1.4815,1.4062;-4.7961,2.3552,-.0051; 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1.0014015 0.1976431 0.1847527 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. 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= 1.09D-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 2.53096422e+00 -3.07867728e-01 -5.43636152e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 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 0.000799126 -0.005183529 0.014351274 0.000482129 0.002099054 -0.005572091 -0.007445207 0.005315986 -0.002706319 0.006158745 0.002496659 -0.003608691 -0.002852092 -0.003113784 -0.006021101 0.010476993 -0.028343441 0.002259975 0.019005292 0.023387858 0.000970678 -0.015929825 0.002637134 -0.001671913 0.008329459 -0.000882863 0.000457453 -0.002399190 -0.005287035 -0.000372193 -0.001135769 0.005325215 -0.000537416 -0.005928012 0.000987461 -0.000424694 -0.000052970 -0.005907073 0.000072564 0.001736307 0.005694030 -0.000115578 -0.008157509 -0.010139798 -0.001768530 -0.005998989 0.009699543 0.006432207 -0.001972008 0.000799610 -0.000178990 -0.001562570 0.000225638 -0.000190328 0.002146524 -0.000088061 0.000241717 0.002019591 -0.000619956 0.000260865 -0.001079096 0.001961823 -0.000337642 0.001050787 -0.000066486 0.001349779 0.001233800 -0.000175263 -0.001282034 0.002202431 0.000690010 -0.000637063 -0.000206016 -0.001373836 0.000544372 -0.000921930 -0.000138895 -0.001516299 0.028343441 0.006390814 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1481.54104150139 -1481.54105896254 -0.000017461150 -1481.54105904380 -0.000000081260 -1481.54105909494 -0.000000051146 -1481.54105910292 -0.000000007975 -1481.54105910585 -0.000000002930 -1481.54105910656 -0.000000000712 -1481.54105910660 -0.000000000043 -1481.54105910654 0.000000000061 -1481.54105910659 -0.000000000051 -1481.54105910658 0.000000000017 -1481.54105911 11 1.477743814219e+03 -6.257786785941e+03 1.917287207588e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324218164 LenY= 11324020584 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) PT25038.200S Sun Sep 8 14:15:51 2024 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 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 -0.120017 0.080555 -0.106825 -0.162264 -0.101674 -0.004336 -0.008530 -0.232797 0.106520 0.251498 -0.775198 -0.055237 -0.174721 0.265363 -0.318963 -0.336002 0.174201 0.137669 0.164588 0.164325 0.172748 0.187660 0.167898 0.167490 0.190798 0.165251 -0.00000 -88.82703 -77.22666 -19.19749 -19.18322 -19.18292 -19.16416 -19.16413 -14.55969 -10.28175 -10.25166 -10.25138 -10.24858 -10.21750 -10.21736 -10.21093 -10.21086 -7.91494 -6.70693 -5.87933 -5.87153 -5.87146 -4.86947 -4.86889 -4.86695 -1.24223 -1.13237 -1.08368 -1.06840 -1.06728 -0.90705 -0.82509 -0.79415 -0.78295 -0.73098 -0.72867 -0.71722 -0.66144 -0.63702 -0.60036 -0.57643 -0.56480 -0.55159 -0.54688 -0.53114 -0.50806 -0.50383 -0.49370 -0.48608 -0.48351 -0.47869 -0.47456 -0.46522 -0.44338 -0.42806 -0.41351 -0.39124 -0.38368 -0.37543 -0.36347 -0.35068 -0.34527 -0.32499 -0.32355 -0.30581 -0.29583 -0.28450 -0.26673 -0.26503 -0.10397 -0.04887 -0.02100 -0.01189 -0.00362 0.00223 0.00527 0.01627 0.02171 0.02503 0.02574 0.03247 0.03666 0.04614 0.04929 0.05305 0.05591 0.06364 0.07158 0.07389 0.07703 0.07950 0.08616 0.08913 0.09122 0.09931 0.10244 0.10595 0.11335 0.11753 0.12001 0.12752 0.13085 0.13405 0.13757 0.14053 0.14634 0.14832 0.15285 0.15528 0.16186 0.16317 0.17080 0.17401 0.17533 0.17960 0.19128 0.19249 0.19879 0.20373 0.20415 0.20675 0.20983 0.21538 0.21735 0.21927 0.22230 0.23120 0.23497 0.23706 0.24485 0.25535 0.26109 0.26421 0.26545 0.26859 0.27351 0.27410 0.28164 0.28528 0.29291 0.29610 0.29984 0.30685 0.30812 0.31381 0.31760 0.32367 0.33091 0.33993 0.34556 0.34640 0.35642 0.36116 0.36506 0.36790 0.37477 0.37896 0.38977 0.39629 0.40160 0.41923 0.42735 0.43138 0.43663 0.44034 0.45242 0.46707 0.48459 0.49377 0.49787 0.50383 0.51060 0.52444 0.52766 0.53440 0.54484 0.55560 0.55926 0.57360 0.58267 0.59041 0.60078 0.60721 0.61464 0.62158 0.63365 0.63745 0.63966 0.65320 0.65594 0.66525 0.67306 0.68466 0.69107 0.69800 0.70710 0.71921 0.72563 0.73906 0.76453 0.79981 0.80924 0.81715 0.82841 0.83318 0.83742 0.84721 0.85555 0.86256 0.87203 0.88347 0.89755 0.90845 0.91775 0.92158 0.93968 0.94612 0.95495 0.97364 0.97813 0.99771 1.00862 1.01275 1.02461 1.04610 1.04843 1.05644 1.06688 1.06962 1.09502 1.09845 1.10648 1.11057 1.11975 1.14369 1.16911 1.17574 1.18014 1.19378 1.20970 1.21646 1.23055 1.24154 1.25207 1.25817 1.28395 1.30759 1.32649 1.33693 1.36396 1.37916 1.39759 1.41420 1.42216 1.44674 1.47819 1.49594 1.51156 1.52039 1.53576 1.53984 1.54268 1.54927 1.55523 1.55908 1.56711 1.58913 1.59864 1.60474 1.64212 1.64657 1.65769 1.66778 1.67880 1.68766 1.69647 1.70864 1.71736 1.72129 1.74941 1.75359 1.77617 1.78501 1.81427 1.81739 1.83523 1.84403 1.86088 1.88572 1.89187 1.89898 1.90874 1.92004 1.94300 1.96426 1.98122 1.98699 1.99792 2.02008 2.02318 2.04166 2.05107 2.06472 2.10206 2.11270 2.15095 2.16050 2.19681 2.25030 2.26713 2.27037 2.30777 2.39409 2.39904 2.40707 2.42121 2.45458 2.46581 2.46764 2.47072 2.47675 2.48575 2.52478 2.55879 2.59108 2.59887 2.61279 2.63303 2.63921 2.67819 2.69452 2.71296 2.73167 2.74243 2.75187 2.76122 2.76323 2.76609 2.77649 2.79515 2.79959 2.84601 2.85911 2.87065 2.87580 2.88694 2.89878 2.90184 2.93689 2.95141 2.96882 3.00088 3.02339 3.03872 3.04499 3.05926 3.07798 3.09595 3.10918 3.15547 3.17062 3.24388 3.27794 3.29203 3.35591 3.37375 3.39476 3.41839 3.43026 3.48764 3.52863 3.60382 3.62766 3.68547 3.75744 3.76230 3.77907 3.78447 3.78837 3.81563 3.82647 3.96530 3.98748 4.01289 4.12695 4.13486 4.16813 4.53582 4.71698 4.81688 4.98475 5.00271 5.01158 5.02309 5.02552 5.06113 5.08183 5.10730 5.16880 5.17584 5.43737 5.48320 5.63459 5.74509 6.26022 7.20617 7.97315 13.93682 13.94798 14.00319 17.35927 17.37124 17.48047 23.55724 23.88422 23.88677 23.89385 23.93109 24.01900 24.08529 24.16595 35.39918 49.85998 49.87736 49.89260 49.90876 49.99967 163.31982 189.17342 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 -0.086801 0.108654 -0.105455 -0.158812 -0.146312 -0.005633 -0.011517 -0.232404 0.012692 0.359414 -0.757776 -0.028345 -0.248156 0.238317 -0.306322 -0.350583 0.172978 0.140020 0.167736 0.167496 0.177680 0.191877 0.169382 0.169580 0.194038 0.168252 -0.00000 2.53690422e+00 -3.36670353e-01 -6.91483553e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.4482 -0.8557 -1.7576 6.7380 -127.3757 -93.8192 -114.4179 2.5799 -0.7589 -2.0850 -15.5048 18.0517 -2.5469 2.5799 -0.7589 -2.0850 266.7633 -3.6903 -8.0313 40.9625 -17.8404 -24.8835 -12.8411 2.4128 -11.2745 -7.2793 -6793.0926 -922.2797 -527.1239 9.2034 -1.3276 18.0534 -11.6901 -41.8252 -4.2398 -1045.9538 -1067.9374 -261.9472 -34.7868 -22.3354 -0.5367 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1481.5410591 1.465E-9 3.452E-6 -11.5978813,12.5683298,-0.9704485,1.2968743,0.7355979,3.9704956 C01 [X(C8H10N1O5P1S1)] -2.5419032 0.3948827 -0.6404493 -0.000000359 0.000002782 -0.000006692 -0.000002555 0.000001814 0.000018789 0.000007534 0.000003904 -0.000000813 0.000000249 -0.000007852 -0.000010289 -0.000003386 0.000000562 0.000001203 0.000003554 -0.000005680 0.000000942 0.000002977 0.000005514 0.000001022 -0.000002183 0.000000612 -0.000000962 -0.000003197 -0.000001159 -0.000000713 0.000000405 -0.000000227 0.000001253 0.000000403 0.000000867 -0.000000509 -0.000010271 0.000000866 -0.000000761 0.000003377 -0.000000200 0.000000226 0.000001697 0.000000519 -0.000000125 -0.000000887 -0.000000078 0.000001241 0.000001696 -0.000001331 -0.000004192 0.000000137 0.000000776 -0.000000548 -0.000000418 -0.000000115 -0.000000473 0.000000284 0.000000495 0.000000982 0.000000534 0.000000011 -0.000000355 -0.000000069 -0.000000645 0.000000596 0.000000266 -0.000000433 0.000000715 0.000000486 -0.000000129 0.000000363 0.000000104 -0.000000226 0.000000380 -0.000000644 -0.000000385 0.000000004 0.000000266 -0.000000266 -0.000001284 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:-2.1373,-.6434,1.8445;-2.2277,-.0775,.0001;-.9694,.8064,-.5481;-2.2933,-1.2127,-1.13;-3.4452,.8687,-.4335;4.9247,-1.2594,.0964;5.2258,.8794,.3034;4.5152,-.1049,.1339;.3678,.5254,-.3567;.87,-.7754,-.402;1.2074,1.6197,-.1552;3.0663,.116,-.0372;2.2333,-.9807,-.2377;2.5705,1.417,.0026;-3.3121,-2.2386,-1.0935;-3.8356,2.0187,.349;.2039,-1.61,-.5723;.7801,2.6134,-.1255;2.6557,-1.9754,-.266;3.2478,2.2444,.161;-4.2934,-1.7955,-1.2739;-3.299,-2.7521,-.1297;-3.063,-2.9323,-1.8937;-3.0678,2.7925,.2829;-3.9964,1.7338,1.3907;-4.7631,2.3767,-.0928; Gaussian 16 GINC-GALAPAGAR ALCAMI Optimization Parathion-methyl CONF1 gas 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:-2.1373,-.6434,1.8445;-2.2277,-.0775,.0001;-.9694,.8064,-.5481;-2.2933,-1.2127,-1.13;-3.4452,.8687,-.4335;4.9247,-1.2594,.0964;5.2258,.8794,.3034;4.5152,-.1049,.1339;.3678,.5254,-.3567;.87,-.7754,-.402;1.2074,1.6197,-.1552;3.0663,.116,-.0372;2.2333,-.9807,-.2377;2.5705,1.417,.0026;-3.3121,-2.2386,-1.0935;-3.8356,2.0187,.349;.2039,-1.61,-.5723;.7801,2.6134,-.1255;2.6557,-1.9754,-.266;3.2478,2.2444,.161;-4.2934,-1.7955,-1.2739;-3.299,-2.7521,-.1297;-3.063,-2.9323,-1.8937;-3.0678,2.7925,.2829;-3.9964,1.7338,1.3907;-4.7631,2.3767,-.0928; Optimization Parathion-methyl CONF1 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 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: "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 1.9315 1.6325 1.6031 1.6017 1.3798 1.4464 1.4448 1.2256 1.2257 1.4756 1.3951 1.3939 1.3884 1.0813 1.3871 1.0821 1.3918 1.3928 1.081 1.081 1.0917 1.0922 1.0879 1.0921 1.0918 1.0879 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 26 116.3133 117.8803 117.8471 100.2671 100.0859 101.3248 126.1646 120.886 121.9412 124.5414 117.7459 117.7127 122.2953 116.3519 121.3233 119.1759 120.1989 120.6229 119.5776 119.1475 121.275 119.1065 119.0831 121.8102 119.2244 121.1097 119.6656 118.8872 121.3701 119.7416 109.9429 110.32 105.8049 110.331 110.0679 110.2828 109.9515 110.4119 105.8052 110.2577 109.9764 110.3501 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 46.3971 -81.9005 174.5127 54.6356 -178.1013 -75.5224 46.2902 -80.8073 176.4689 38.8114 -143.1408 67.4598 -54.4443 -173.7193 69.452 -52.4264 -171.831 -0.2705 179.9103 179.7042 -0.115 178.1994 -1.2477 0.2473 -179.1998 -178.0006 1.9735 0.0676 -179.9583 -0.2585 179.9268 179.1862 -0.6285 -0.3614 -179.9689 179.665 0.0575 -179.8535 -0.0361 -0.0395 179.7779 -179.8331 -0.219 0.3528 179.9669 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00025 0.00187 0.00214 0.00236 0.00385 0.00497 0.00883 0.01562 0.01665 0.01778 0.01951 0.02155 0.02319 0.02714 0.02880 0.02920 0.08487 0.08498 0.08541 0.08561 0.10891 0.10927 0.11230 0.11243 0.11415 0.11670 0.12260 0.12416 0.13132 0.13885 0.14196 0.14700 0.15753 0.17110 0.17798 0.18227 0.18531 0.18740 0.18922 0.19052 0.19473 0.19940 0.22626 0.23885 0.24668 0.28842 0.29408 0.30834 0.31817 0.33264 0.33499 0.33514 0.34162 0.34342 0.35211 0.35230 0.35718 0.36005 0.36312 0.36472 0.37599 0.38176 0.38396 0.40043 0.42193 0.42754 0.46806 0.47095 0.47935 0.51964 0.57330 0.76138 Angle between quadratic step and forces= 80.14 degrees. 1 2 0.00036709 0.00000011 0.00000010 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 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 3.64995 3.08497 3.02945 3.02682 2.60743 2.73326 2.73021 2.31598 2.31629 2.78853 2.63636 2.63415 2.62364 2.04336 2.62120 2.04489 2.63005 2.63199 2.04283 2.04277 2.06303 2.06387 2.05581 2.06377 2.06327 2.05591 2.03005 2.05740 2.05682 1.74999 1.74683 1.76845 2.20199 2.10986 2.12828 2.17366 2.05505 2.05447 2.13446 2.03072 2.11749 2.08001 2.09787 2.10527 2.08702 2.07952 2.11665 2.07880 2.07839 2.12599 2.08086 2.11376 2.08856 2.07497 2.11831 2.08988 1.91887 1.92545 1.84664 1.92564 1.92105 1.92480 1.91902 1.92705 1.84665 1.92436 1.91945 1.92597 0.80978 -1.42943 3.04582 0.95357 -3.10845 -1.31811 0.80792 -1.41035 3.07996 0.67739 -2.49828 1.17740 -0.95023 -3.03197 1.21217 -0.91501 -2.99902 -0.00472 3.14003 3.13643 -0.00201 3.11017 -0.02178 0.00432 -3.12763 -3.10670 0.03444 0.00118 -3.14086 -0.00451 3.14032 3.12739 -0.01097 -0.00631 -3.14105 3.13575 0.00100 -3.13904 -0.00063 -0.00069 3.13772 -3.13868 -0.00382 0.00616 3.14102 -0.00001 0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00002 0.00004 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00002 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00002 0.00000 -0.00000 -0.00002 -0.00001 0.00004 -0.00003 -0.00004 -0.00000 0.00001 -0.00000 0.00003 -0.00003 -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 -0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00003 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00010 0.00007 0.00009 -0.00007 -0.00005 -0.00008 0.00006 0.00006 0.00007 -0.00039 -0.00039 -0.00021 -0.00022 -0.00022 -0.00074 -0.00073 -0.00073 -0.00008 -0.00007 -0.00007 -0.00006 0.00001 0.00003 0.00001 0.00003 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00003 -0.00003 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00001 0.00001 -0.00003 0.00002 0.00004 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00002 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00002 0.00000 -0.00000 -0.00002 -0.00001 0.00004 -0.00003 -0.00004 -0.00000 0.00001 -0.00000 0.00003 -0.00003 -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 -0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00003 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00010 0.00007 0.00009 -0.00007 -0.00005 -0.00008 0.00006 0.00006 0.00007 -0.00039 -0.00039 -0.00021 -0.00022 -0.00022 -0.00074 -0.00073 -0.00073 -0.00008 -0.00007 -0.00007 -0.00006 0.00001 0.00003 0.00001 0.00003 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00003 -0.00003 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00001 0.00001 3.64991 3.08500 3.02949 3.02682 2.60741 2.73327 2.73020 2.31599 2.31630 2.78855 2.63636 2.63416 2.62365 2.04336 2.62120 2.04489 2.63004 2.63198 2.04283 2.04277 2.06304 2.06387 2.05581 2.06377 2.06327 2.05591 2.03006 2.05742 2.05682 1.74999 1.74681 1.76844 2.20203 2.10983 2.12824 2.17366 2.05506 2.05447 2.13448 2.03070 2.11749 2.08001 2.09787 2.10526 2.08702 2.07951 2.11665 2.07880 2.07838 2.12600 2.08085 2.11377 2.08856 2.07497 2.11832 2.08988 1.91888 1.92545 1.84663 1.92564 1.92105 1.92480 1.91905 1.92704 1.84664 1.92435 1.91945 1.92598 0.80988 -1.42936 3.04591 0.95350 -3.10851 -1.31819 0.80797 -1.41029 3.08003 0.67700 -2.49867 1.17718 -0.95045 -3.03219 1.21143 -0.91575 -2.99975 -0.00480 3.13996 3.13636 -0.00207 3.11018 -0.02175 0.00433 -3.12760 -3.10670 0.03444 0.00118 -3.14087 -0.00452 3.14031 3.12736 -0.01100 -0.00631 -3.14106 3.13574 0.00100 -3.13904 -0.00063 -0.00069 3.13772 -3.13867 -0.00382 0.00617 3.14103 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000002 0.001544 0.000367 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.662535e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 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 1.9315 1.6325 1.6031 1.6017 1.3798 1.4464 1.4448 1.2256 1.2257 1.4756 1.3951 1.3939 1.3884 1.0813 1.3871 1.0821 1.3918 1.3928 1.081 1.081 1.0917 1.0922 1.0879 1.0921 1.0918 1.0879 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 26 116.3133 117.8803 117.8471 100.2671 100.0859 101.3248 126.1646 120.886 121.9412 124.5414 117.7459 117.7127 122.2953 116.3519 121.3233 119.1759 120.1989 120.6229 119.5776 119.1475 121.275 119.1065 119.0831 121.8102 119.2244 121.1097 119.6656 118.8872 121.3701 119.7416 109.9429 110.32 105.8049 110.331 110.0679 110.2828 109.9515 110.4119 105.8052 110.2577 109.9764 110.3501 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 46.3971 -81.9005 174.5127 54.6356 -178.1013 -75.5224 46.2902 -80.8073 176.4689 38.8114 -143.1408 67.4598 -54.4443 -173.7193 69.452 -52.4264 -171.831 -0.2705 179.9103 179.7042 -0.115 178.1994 -1.2477 0.2473 -179.1998 -178.0006 1.9735 0.0676 -179.9583 -0.2585 179.9268 179.1862 -0.6285 -0.3614 -179.9689 179.665 0.0575 -179.8535 -0.0361 -0.0395 179.7779 -179.8331 -0.219 0.3528 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 444 A 428 A 428 684 444 68 68 1381.2401578977 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 -0.0254528702 0.000000 1.931469 0.000000 3.031672 1.632496 0.000000 3.032566 1.603119 2.483537 0.000000 3.030890 1.601723 2.479191 2.478703 0.000000 7.301230 7.250004 6.278819 7.321593 8.652409 0.000000 7.675287 7.520765 6.253888 7.935251 8.702232 2.169778 0.000000 6.890045 6.744276 5.601510 7.012900 8.039751 1.225566 1.225729 0.000000 3.533751 2.688366 1.379793 3.271143 3.829183 4.914860 4.915385 4.223610 0.000000 3.756163 3.200700 2.430445 3.275336 4.617894 4.113757 4.712610 3.744902 1.395099 0.000000 4.506434 3.834618 2.356766 4.607329 4.721002 4.708594 4.111682 3.741587 1.393931 2.431314 0.000000 5.585291 5.297634 4.126093 5.628948 6.566787 2.315894 2.315628 1.475627 2.747983 2.398206 2.393826 0.000000 4.852999 4.557660 3.680675 4.619514 5.975217 2.726364 3.564821 2.472344 2.400488 1.388373 2.796666 1.391763 0.000000 5.459075 5.025509 3.634140 5.643961 6.056307 3.565697 2.725841 2.472921 2.403286 2.803899 1.387080 1.392787 2.433184 0.000000 3.543607 2.653780 3.880495 1.446381 3.179442 8.379753 9.196191 8.205316 4.660993 4.484393 6.016108 6.880763 5.750342 7.012161 0.000000 3.493962 2.664848 3.238783 3.874035 1.444764 9.356985 9.132887 8.619311 4.516308 5.523979 5.083847 7.169782 6.795012 6.443619 4.525497 0.000000 3.500945 2.930638 2.686313 2.589409 4.413483 4.780773 5.673014 4.620763 2.152464 1.081302 3.407611 3.385076 2.150865 3.885059 3.609647 5.507636 0.000000 4.795786 4.037752 2.550417 5.009359 4.581675 5.676782 4.791163 4.626849 2.140876 3.401281 1.082109 3.386953 3.878413 2.157173 6.420744 4.677994 4.285876 0.000000 5.403881 5.245970 4.578155 5.081447 6.733314 2.406684 3.883172 2.667649 3.390633 2.155713 3.877418 2.143569 1.081017 3.404026 6.030716 7.646468 2.497736 4.959299 0.000000 6.338310 5.949651 4.511745 6.657494 6.858739 3.884952 2.407483 2.669498 3.393753 3.884619 2.157221 2.145272 3.404366 1.080985 8.043935 7.089546 4.965835 2.511575 4.282452 0.000000 3.962410 2.973543 4.283227 2.088303 2.919569 9.334835 10.012940 9.079253 5.287271 5.335001 6.570736 7.703852 6.658499 7.685257 1.091711 4.170360 4.555535 6.818970 7.024180 8.674726 0.000000 3.113430 2.884090 4.273755 2.093309 3.636438 8.361102 9.276153 8.254628 4.923286 4.621911 6.278587 6.982224 5.809920 7.200640 1.092154 4.824705 3.710862 6.739995 6.006694 8.240772 1.792529 0.000000 4.479986 3.526156 4.491246 2.032889 4.089680 8.400114 9.384017 8.338743 5.107647 4.727128 6.479116 7.092739 5.882286 7.365317 1.087888 5.489899 3.763944 6.974973 6.022356 8.417011 1.786165 1.788868 0.000000 3.887202 3.003825 3.006429 4.317159 2.087298 8.962892 8.511452 8.119099 4.165663 5.357799 4.454771 6.700258 6.527628 5.810435 5.221786 1.092100 5.551372 3.873667 7.469478 6.340569 4.997609 5.564761 6.124618 0.000000 3.051756 2.888422 3.712387 4.235085 2.092790 9.498470 9.325339 8.798198 4.853889 5.761262 5.429791 7.384981 6.987778 6.719483 4.734915 1.091836 5.716343 5.088011 7.794443 7.365628 4.432138 4.787556 5.781885 1.791788 0.000000 4.446258 3.529905 4.131019 4.478767 2.031545 10.349439 10.108289 9.607146 5.461098 6.462488 6.018640 8.149441 7.761611 7.396745 4.940467 1.087939 6.387091 5.548355 8.602886 8.016063 4.361544 5.333817 5.858222 1.785527 1.789381 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:2.1027,.2874,1.9094;2.1916,.03,-.0028;.9189,-.7259,-.6912;2.2859,1.3336,-.9311;3.3923,-.8571,-.5834;-4.9362,1.327,.2718;-5.281,-.8101,.1244;-4.55,.1738,.1202;-.4135,-.4526,-.4589;-.8894,.848,-.2911;-1.2758,-1.5476,-.4415;-3.1049,-.0458,-.0819;-2.2491,1.0516,-.098;-2.6354,-1.3456,-.2552;3.3249,2.3185,-.7246;3.7555,-2.1277,.0005;-.2058,1.6854,-.3207;-.8686,-2.5414,-.5745;-2.6514,2.0459,.0365;-3.33,-2.1736,-.2362;4.2981,1.8909,-.9733;3.3168,2.667,.3104;3.0939,3.139,-1.4006;2.9727,-2.8642,-.1933;3.9164,-2.0209,1.0751;4.678,-2.4273,-.4922; 1.0014015 0.1976431 0.1847527 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= 1.09D-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 -1481.54105910658 -1481.54105910650 0.000000000087 -1481.54105911 2 1.477743814324e+03 -6.257786786047e+03 1.917287207589e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324218164 LenY= 11324020584 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 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. Keep R1 ints in memory in canonical form, NReq=4258291688. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 91806 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. 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= 2.32D+02 8.77D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 3.02D-14 1.23D-09 XBig12= 1.19D+02 3.93D+00. 78 vectors produced by pass 2 Test12= 3.02D-14 1.23D-09 XBig12= 6.53D-01 1.04D-01. 78 vectors produced by pass 3 Test12= 3.02D-14 1.23D-09 XBig12= 3.95D-03 8.90D-03. 78 vectors produced by pass 4 Test12= 3.02D-14 1.23D-09 XBig12= 1.64D-05 4.69D-04. 72 vectors produced by pass 5 Test12= 3.02D-14 1.23D-09 XBig12= 2.75D-08 1.60D-05. 38 vectors produced by pass 6 Test12= 3.02D-14 1.23D-09 XBig12= 4.02D-11 9.34D-07. 3 vectors produced by pass 7 Test12= 3.02D-14 1.23D-09 XBig12= 6.17D-14 3.17D-08. 1 vectors produced by pass 8 Test12= 3.02D-14 1.23D-09 XBig12= 1.01D-16 1.55D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 504 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 166.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 220.446 -0.942 160.836 -4.625 3.874 118.675 289.573 0.004 276.683 -14.958 13.887 198.776 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT8101.600S Sun Sep 8 14:32:53 2024 -88.82703 -77.22666 -19.19749 -19.18322 -19.18292 -19.16416 -19.16413 -14.55969 -10.28175 -10.25166 -10.25138 -10.24858 -10.21750 -10.21736 -10.21093 -10.21086 -7.91494 -6.70693 -5.87933 -5.87153 -5.87146 -4.86947 -4.86889 -4.86695 -1.24223 -1.13237 -1.08368 -1.06840 -1.06728 -0.90705 -0.82509 -0.79415 -0.78295 -0.73098 -0.72867 -0.71722 -0.66144 -0.63702 -0.60036 -0.57643 -0.56480 -0.55159 -0.54688 -0.53114 -0.50806 -0.50383 -0.49370 -0.48608 -0.48351 -0.47869 -0.47456 -0.46522 -0.44338 -0.42806 -0.41351 -0.39124 -0.38368 -0.37543 -0.36347 -0.35068 -0.34527 -0.32499 -0.32355 -0.30581 -0.29583 -0.28450 -0.26673 -0.26503 -0.10397 -0.04887 -0.02100 -0.01189 -0.00362 0.00223 0.00527 0.01627 0.02171 0.02503 0.02574 0.03247 0.03666 0.04614 0.04929 0.05305 0.05591 0.06364 0.07158 0.07389 0.07703 0.07950 0.08616 0.08913 0.09122 0.09931 0.10244 0.10595 0.11335 0.11753 0.12001 0.12752 0.13085 0.13405 0.13757 0.14053 0.14634 0.14832 0.15285 0.15528 0.16186 0.16317 0.17080 0.17401 0.17533 0.17960 0.19128 0.19249 0.19879 0.20373 0.20415 0.20675 0.20983 0.21538 0.21735 0.21927 0.22230 0.23120 0.23497 0.23706 0.24485 0.25535 0.26109 0.26421 0.26545 0.26859 0.27351 0.27410 0.28164 0.28528 0.29291 0.29610 0.29984 0.30685 0.30812 0.31381 0.31760 0.32367 0.33091 0.33993 0.34556 0.34640 0.35642 0.36116 0.36506 0.36790 0.37477 0.37896 0.38977 0.39629 0.40160 0.41923 0.42735 0.43138 0.43663 0.44034 0.45242 0.46707 0.48459 0.49377 0.49787 0.50383 0.51060 0.52444 0.52766 0.53440 0.54484 0.55560 0.55926 0.57360 0.58267 0.59041 0.60078 0.60721 0.61464 0.62158 0.63365 0.63745 0.63966 0.65320 0.65594 0.66525 0.67306 0.68466 0.69107 0.69800 0.70710 0.71921 0.72563 0.73906 0.76453 0.79981 0.80924 0.81715 0.82841 0.83318 0.83742 0.84721 0.85555 0.86256 0.87203 0.88347 0.89755 0.90845 0.91775 0.92158 0.93968 0.94612 0.95495 0.97364 0.97813 0.99771 1.00862 1.01275 1.02461 1.04610 1.04843 1.05644 1.06688 1.06962 1.09502 1.09845 1.10648 1.11057 1.11975 1.14369 1.16911 1.17574 1.18014 1.19378 1.20970 1.21646 1.23055 1.24154 1.25207 1.25817 1.28395 1.30759 1.32649 1.33693 1.36396 1.37916 1.39759 1.41420 1.42216 1.44674 1.47819 1.49594 1.51156 1.52039 1.53576 1.53984 1.54268 1.54927 1.55523 1.55908 1.56711 1.58913 1.59864 1.60474 1.64212 1.64657 1.65769 1.66778 1.67880 1.68766 1.69647 1.70864 1.71736 1.72129 1.74941 1.75359 1.77617 1.78501 1.81427 1.81739 1.83523 1.84403 1.86088 1.88572 1.89187 1.89898 1.90874 1.92004 1.94300 1.96426 1.98122 1.98699 1.99792 2.02008 2.02318 2.04166 2.05107 2.06472 2.10206 2.11270 2.15095 2.16050 2.19681 2.25030 2.26713 2.27037 2.30777 2.39409 2.39904 2.40707 2.42121 2.45458 2.46581 2.46764 2.47072 2.47675 2.48575 2.52478 2.55879 2.59108 2.59887 2.61279 2.63303 2.63921 2.67819 2.69452 2.71296 2.73167 2.74243 2.75187 2.76122 2.76323 2.76609 2.77649 2.79515 2.79959 2.84601 2.85911 2.87065 2.87580 2.88694 2.89878 2.90184 2.93689 2.95141 2.96882 3.00088 3.02339 3.03872 3.04499 3.05926 3.07798 3.09595 3.10918 3.15547 3.17062 3.24388 3.27794 3.29203 3.35591 3.37375 3.39476 3.41839 3.43026 3.48764 3.52863 3.60382 3.62766 3.68547 3.75744 3.76230 3.77907 3.78447 3.78837 3.81563 3.82647 3.96530 3.98748 4.01289 4.12695 4.13486 4.16813 4.53582 4.71698 4.81688 4.98475 5.00271 5.01158 5.02309 5.02552 5.06113 5.08183 5.10730 5.16880 5.17584 5.43737 5.48320 5.63459 5.74509 6.26022 7.20617 7.97315 13.93682 13.94798 14.00319 17.35927 17.37124 17.48047 23.55724 23.88422 23.88677 23.89385 23.93109 24.01900 24.08529 24.16595 35.39918 49.85998 49.87736 49.89260 49.90876 49.99967 163.31982 189.17342 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 -0.086801 0.108654 -0.105455 -0.158812 -0.146312 -0.005633 -0.011517 -0.232404 0.012692 0.359414 -0.757776 -0.028345 -0.248156 0.238317 -0.306322 -0.350583 0.172978 0.140020 0.167736 0.167496 0.177680 0.191877 0.169382 0.169580 0.194038 0.168252 -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 -0.086801 0.108654 -0.105455 -0.158812 -0.146312 -0.005633 -0.011517 -0.232404 0.012692 0.532392 -0.617756 -0.028345 -0.080420 0.405813 0.232618 0.181287 0.00000 2.53690432e+00 -3.36670329e-01 -6.91483479e-01 2.20446291e+02 -9.41659844e-01 1.60836317e+02 -4.62510598e+00 3.87402162e+00 1.18675445e+02 -4.8648 -0.0018 -0.0012 -0.0006 1.9699 3.7986 7.2511 32.9317 49.1608 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 6.7979 32.9142 49.1555 53.3639 59.8879 91.8548 107.9960 115.9594 127.6437 161.6393 190.7396 226.0124 257.7449 267.7540 316.6243 337.4095 358.3758 416.9326 420.8987 439.0455 475.8879 500.8600 535.7106 577.0821 641.4554 648.1255 683.2415 731.5165 768.2066 812.7652 822.9750 831.7041 864.7899 872.3537 919.0248 975.0244 991.2717 1031.6152 1046.4163 1068.5476 1122.1683 1139.2664 1172.1156 1172.5778 1193.3255 1194.0179 1198.6015 1248.4535 1321.9487 1355.4034 1366.0192 1449.0955 1472.3331 1472.9507 1491.4392 1491.8024 1498.1968 1499.6381 1523.0893 1575.3728 1633.8612 1647.6916 3036.0702 3036.6506 3113.4737 3114.2695 3147.8052 3148.5172 3202.4556 3210.6870 3223.6521 3224.6436 5.3548 7.0035 5.7532 5.0621 3.0474 2.1804 3.0161 1.6115 1.3353 3.9236 4.3719 7.4828 6.9140 7.9804 5.8832 9.2000 7.6450 8.4890 3.0849 7.2820 6.1823 3.8897 7.5377 8.9724 9.0916 7.6280 3.7905 8.3106 9.0722 8.5451 4.1660 1.4975 1.9869 6.4038 8.8363 1.2741 1.3412 2.7812 10.2478 8.9790 3.4336 1.2598 1.2588 1.2579 1.3428 1.3411 1.2740 4.0987 1.3811 6.8561 13.6392 3.2886 1.1337 1.1305 1.0466 1.0458 1.0459 1.0461 2.3407 12.6355 5.8272 8.1527 1.0300 1.0302 1.1082 1.1083 1.1052 1.1053 1.0906 1.0900 1.0939 1.0950 0.0001 0.0045 0.0082 0.0085 0.0064 0.0108 0.0207 0.0128 0.0128 0.0604 0.0937 0.2252 0.2706 0.3371 0.3475 0.6171 0.5785 0.8694 0.3220 0.8270 0.8249 0.5749 1.2745 1.7605 2.2041 1.8879 1.0426 2.6202 3.1544 3.3258 1.6624 0.6103 0.8755 2.8713 4.3972 0.7137 0.7765 1.7439 6.6113 6.0404 2.5475 0.9634 1.0189 1.0190 1.1266 1.1265 1.0784 3.7639 1.4220 7.4210 14.9952 4.0687 1.4480 1.4451 1.3716 1.3713 1.3832 1.3861 3.1992 18.4760 9.1652 13.0408 5.5940 5.5968 6.3294 6.3331 6.4523 6.4558 6.5902 6.6202 6.6978 6.7084 0.0952 0.0632 0.3984 1.0485 2.7965 4.9777 4.0461 0.5009 1.5393 4.6095 2.6492 0.8442 2.0417 5.0285 9.7153 6.5404 4.7712 18.2796 0.3701 17.3590 9.2305 20.5486 3.8445 3.1701 36.5753 5.2853 6.6591 13.3595 139.6718 78.6266 194.4107 42.0003 67.0403 41.3331 463.1469 0.7049 0.1812 14.1914 395.0194 286.3186 73.4300 9.6382 0.3164 0.5464 42.3455 20.3846 59.4514 345.0207 4.8238 17.4255 366.2443 0.4608 2.5075 1.9771 5.8381 9.4247 16.5997 11.5133 116.9391 214.1968 122.3691 68.6696 46.5039 26.6213 13.3631 12.0981 13.0249 10.1217 0.9584 0.0944 2.7415 4.0598 -0.09 -0.10 0.00 -0.01 0.00 -0.01 0.01 0.04 -0.09 0.03 0.05 0.07 0.01 0.03 -0.01 -0.00 0.01 -0.13 0.05 -0.02 0.23 0.02 -0.00 0.04 0.01 0.02 -0.07 -0.02 0.04 -0.25 0.04 0.00 0.15 0.02 0.01 -0.00 -0.01 0.03 -0.22 0.05 -0.01 0.18 0.04 0.03 0.16 -0.02 -0.00 -0.07 -0.04 0.05 -0.42 0.07 -0.01 0.29 -0.04 0.04 -0.36 0.07 -0.02 0.35 0.04 0.02 0.17 0.01 -0.03 0.17 0.08 0.06 0.19 -0.01 0.01 -0.15 -0.06 -0.07 -0.06 0.00 0.02 -0.05 0.19 -0.08 0.05 0.01 -0.03 0.03 -0.02 -0.09 0.15 -0.16 -0.00 0.05 -0.00 0.05 -0.11 -0.02 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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:-2.1373,-.6434,1.8445;-2.2277,-.0775,.0001;-.9694,.8064,-.5481;-2.2933,-1.2127,-1.13;-3.4452,.8687,-.4335;4.9247,-1.2594,.0964;5.2258,.8794,.3034;4.5152,-.1049,.1339;.3678,.5254,-.3567;.87,-.7754,-.402;1.2074,1.6197,-.1552;3.0663,.116,-.0372;2.2333,-.9807,-.2377;2.5705,1.417,.0026;-3.3121,-2.2386,-1.0935;-3.8356,2.0187,.349;.2039,-1.61,-.5723;.7801,2.6134,-.1255;2.6557,-1.9754,-.266;3.2478,2.2444,.161;-4.2934,-1.7955,-1.2739;-3.299,-2.7521,-.1297;-3.063,-2.9323,-1.8937;-3.0678,2.7925,.2829;-3.9964,1.7338,1.3907;-4.7631,2.3767,-.0928; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Parathion-methyl CONF1 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 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 1381.2401578977 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 -0.0254528702 0.000000 1.931469 0.000000 3.031672 1.632496 0.000000 3.032566 1.603119 2.483537 0.000000 3.030890 1.601723 2.479191 2.478703 0.000000 7.301230 7.250004 6.278819 7.321593 8.652409 0.000000 7.675287 7.520765 6.253888 7.935251 8.702232 2.169778 0.000000 6.890045 6.744276 5.601510 7.012900 8.039751 1.225566 1.225729 0.000000 3.533751 2.688366 1.379793 3.271143 3.829183 4.914860 4.915385 4.223610 0.000000 3.756163 3.200700 2.430445 3.275336 4.617894 4.113757 4.712610 3.744902 1.395099 0.000000 4.506434 3.834618 2.356766 4.607329 4.721002 4.708594 4.111682 3.741587 1.393931 2.431314 0.000000 5.585291 5.297634 4.126093 5.628948 6.566787 2.315894 2.315628 1.475627 2.747983 2.398206 2.393826 0.000000 4.852999 4.557660 3.680675 4.619514 5.975217 2.726364 3.564821 2.472344 2.400488 1.388373 2.796666 1.391763 0.000000 5.459075 5.025509 3.634140 5.643961 6.056307 3.565697 2.725841 2.472921 2.403286 2.803899 1.387080 1.392787 2.433184 0.000000 3.543607 2.653780 3.880495 1.446381 3.179442 8.379753 9.196191 8.205316 4.660993 4.484393 6.016108 6.880763 5.750342 7.012161 0.000000 3.493962 2.664848 3.238783 3.874035 1.444764 9.356985 9.132887 8.619311 4.516308 5.523979 5.083847 7.169782 6.795012 6.443619 4.525497 0.000000 3.500945 2.930638 2.686313 2.589409 4.413483 4.780773 5.673014 4.620763 2.152464 1.081302 3.407611 3.385076 2.150865 3.885059 3.609647 5.507636 0.000000 4.795786 4.037752 2.550417 5.009359 4.581675 5.676782 4.791163 4.626849 2.140876 3.401281 1.082109 3.386953 3.878413 2.157173 6.420744 4.677994 4.285876 0.000000 5.403881 5.245970 4.578155 5.081447 6.733314 2.406684 3.883172 2.667649 3.390633 2.155713 3.877418 2.143569 1.081017 3.404026 6.030716 7.646468 2.497736 4.959299 0.000000 6.338310 5.949651 4.511745 6.657494 6.858739 3.884952 2.407483 2.669498 3.393753 3.884619 2.157221 2.145272 3.404366 1.080985 8.043935 7.089546 4.965835 2.511575 4.282452 0.000000 3.962410 2.973543 4.283227 2.088303 2.919569 9.334835 10.012940 9.079253 5.287271 5.335001 6.570736 7.703852 6.658499 7.685257 1.091711 4.170360 4.555535 6.818970 7.024180 8.674726 0.000000 3.113430 2.884090 4.273755 2.093309 3.636438 8.361102 9.276153 8.254628 4.923286 4.621911 6.278587 6.982224 5.809920 7.200640 1.092154 4.824705 3.710862 6.739995 6.006694 8.240772 1.792529 0.000000 4.479986 3.526156 4.491246 2.032889 4.089680 8.400114 9.384017 8.338743 5.107647 4.727128 6.479116 7.092739 5.882286 7.365317 1.087888 5.489899 3.763944 6.974973 6.022356 8.417011 1.786165 1.788868 0.000000 3.887202 3.003825 3.006429 4.317159 2.087298 8.962892 8.511452 8.119099 4.165663 5.357799 4.454771 6.700258 6.527628 5.810435 5.221786 1.092100 5.551372 3.873667 7.469478 6.340569 4.997609 5.564761 6.124618 0.000000 3.051756 2.888422 3.712387 4.235085 2.092790 9.498470 9.325339 8.798198 4.853889 5.761262 5.429791 7.384981 6.987778 6.719483 4.734915 1.091836 5.716343 5.088011 7.794443 7.365628 4.432138 4.787556 5.781885 1.791788 0.000000 4.446258 3.529905 4.131019 4.478767 2.031545 10.349439 10.108289 9.607146 5.461098 6.462488 6.018640 8.149441 7.761611 7.396745 4.940467 1.087939 6.387091 5.548355 8.602886 8.016063 4.361544 5.333817 5.858222 1.785527 1.789381 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:2.1027,.2874,1.9094;2.1916,.03,-.0028;.9189,-.7259,-.6912;2.2859,1.3336,-.9311;3.3923,-.8571,-.5834;-4.9362,1.327,.2718;-5.281,-.8101,.1244;-4.55,.1738,.1202;-.4135,-.4526,-.4589;-.8894,.848,-.2911;-1.2758,-1.5476,-.4415;-3.1049,-.0458,-.0819;-2.2491,1.0516,-.098;-2.6354,-1.3456,-.2552;3.3249,2.3185,-.7246;3.7555,-2.1277,.0005;-.2058,1.6854,-.3207;-.8686,-2.5414,-.5745;-2.6514,2.0459,.0365;-3.33,-2.1736,-.2362;4.2981,1.8909,-.9733;3.3168,2.667,.3104;3.0939,3.139,-1.4006;2.9727,-2.8642,-.1933;3.9164,-2.0209,1.0751;4.678,-2.4273,-.4922; 1.0014015 0.1976431 0.1847527 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= 1.09D-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 -1481.54105910652 -1481.54105911 1 1.477743814298e+03 -6.257786786117e+03 1.917287207684e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324218164 LenY= 11324020584 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. PT80.800S Sun Sep 8 14:33:03 2024 -88.82703 -77.22666 -19.19749 -19.18322 -19.18292 -19.16416 -19.16413 -14.55969 -10.28175 -10.25166 -10.25138 -10.24858 -10.21750 -10.21736 -10.21093 -10.21086 -7.91494 -6.70693 -5.87933 -5.87153 -5.87146 -4.86947 -4.86889 -4.86695 -1.24223 -1.13237 -1.08368 -1.06840 -1.06728 -0.90705 -0.82509 -0.79415 -0.78295 -0.73098 -0.72867 -0.71722 -0.66144 -0.63702 -0.60036 -0.57643 -0.56480 -0.55159 -0.54688 -0.53114 -0.50806 -0.50383 -0.49370 -0.48608 -0.48351 -0.47869 -0.47456 -0.46522 -0.44338 -0.42806 -0.41351 -0.39124 -0.38368 -0.37543 -0.36347 -0.35068 -0.34527 -0.32499 -0.32355 -0.30581 -0.29583 -0.28450 -0.26673 -0.26503 -0.10397 -0.04887 -0.02100 -0.01189 -0.00362 0.00223 0.00527 0.01627 0.02171 0.02503 0.02574 0.03247 0.03666 0.04614 0.04929 0.05305 0.05591 0.06364 0.07158 0.07389 0.07703 0.07950 0.08616 0.08913 0.09122 0.09931 0.10244 0.10595 0.11335 0.11753 0.12001 0.12752 0.13085 0.13405 0.13757 0.14053 0.14634 0.14832 0.15285 0.15528 0.16186 0.16317 0.17080 0.17401 0.17533 0.17960 0.19128 0.19249 0.19879 0.20373 0.20415 0.20675 0.20983 0.21538 0.21735 0.21927 0.22230 0.23120 0.23497 0.23706 0.24485 0.25535 0.26109 0.26421 0.26545 0.26859 0.27351 0.27410 0.28164 0.28528 0.29291 0.29610 0.29984 0.30685 0.30812 0.31381 0.31760 0.32367 0.33091 0.33993 0.34556 0.34640 0.35642 0.36116 0.36506 0.36790 0.37477 0.37896 0.38977 0.39629 0.40160 0.41923 0.42735 0.43138 0.43663 0.44034 0.45242 0.46707 0.48459 0.49377 0.49787 0.50383 0.51060 0.52444 0.52766 0.53440 0.54484 0.55560 0.55926 0.57360 0.58267 0.59041 0.60078 0.60721 0.61464 0.62158 0.63365 0.63745 0.63966 0.65320 0.65594 0.66525 0.67306 0.68466 0.69107 0.69800 0.70710 0.71921 0.72563 0.73906 0.76453 0.79981 0.80924 0.81715 0.82841 0.83318 0.83742 0.84721 0.85555 0.86256 0.87203 0.88347 0.89755 0.90845 0.91775 0.92158 0.93968 0.94612 0.95495 0.97364 0.97813 0.99771 1.00862 1.01275 1.02461 1.04610 1.04843 1.05644 1.06688 1.06962 1.09502 1.09845 1.10648 1.11057 1.11975 1.14369 1.16911 1.17574 1.18014 1.19378 1.20970 1.21646 1.23055 1.24154 1.25207 1.25817 1.28395 1.30759 1.32649 1.33693 1.36396 1.37916 1.39759 1.41420 1.42216 1.44674 1.47819 1.49594 1.51156 1.52039 1.53576 1.53984 1.54268 1.54927 1.55523 1.55908 1.56711 1.58913 1.59864 1.60474 1.64212 1.64657 1.65769 1.66778 1.67880 1.68766 1.69647 1.70864 1.71736 1.72129 1.74941 1.75359 1.77617 1.78501 1.81427 1.81739 1.83523 1.84403 1.86088 1.88572 1.89187 1.89898 1.90874 1.92004 1.94300 1.96426 1.98122 1.98699 1.99792 2.02008 2.02318 2.04166 2.05107 2.06472 2.10206 2.11270 2.15095 2.16050 2.19681 2.25030 2.26713 2.27037 2.30777 2.39409 2.39904 2.40707 2.42121 2.45458 2.46581 2.46764 2.47072 2.47675 2.48575 2.52478 2.55879 2.59108 2.59887 2.61279 2.63303 2.63921 2.67819 2.69452 2.71296 2.73167 2.74243 2.75187 2.76122 2.76323 2.76609 2.77649 2.79515 2.79959 2.84601 2.85911 2.87065 2.87580 2.88694 2.89878 2.90184 2.93689 2.95141 2.96882 3.00088 3.02339 3.03872 3.04499 3.05926 3.07798 3.09595 3.10918 3.15547 3.17062 3.24388 3.27794 3.29203 3.35591 3.37375 3.39476 3.41839 3.43026 3.48764 3.52863 3.60382 3.62766 3.68547 3.75744 3.76230 3.77907 3.78447 3.78837 3.81563 3.82647 3.96530 3.98748 4.01289 4.12695 4.13486 4.16813 4.53582 4.71698 4.81688 4.98475 5.00271 5.01158 5.02309 5.02552 5.06113 5.08183 5.10730 5.16880 5.17584 5.43737 5.48320 5.63459 5.74509 6.26022 7.20617 7.97315 13.93682 13.94798 14.00319 17.35927 17.37124 17.48047 23.55724 23.88422 23.88677 23.89385 23.93109 24.01900 24.08529 24.16595 35.39918 49.85998 49.87736 49.89260 49.90876 49.99967 163.31982 189.17342 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 -0.086801 0.108654 -0.105455 -0.158812 -0.146312 -0.005633 -0.011517 -0.232404 0.012692 0.359414 -0.757776 -0.028345 -0.248156 0.238317 -0.306322 -0.350583 0.172978 0.140020 0.167736 0.167496 0.177680 0.191877 0.169382 0.169580 0.194038 0.168252 -0.00000 6.4482 -0.8557 -1.7576 6.7380 -127.3757 -93.8192 -114.4179 2.5799 -0.7589 -2.0850 -15.5048 18.0517 -2.5469 2.5799 -0.7589 -2.0850 266.7633 -3.6903 -8.0313 40.9625 -17.8404 -24.8835 -12.8411 2.4128 -11.2745 -7.2793 -6793.0926 -922.2797 -527.1239 9.2033 -1.3276 18.0534 -11.6901 -41.8252 -4.2398 -1045.9538 -1067.9374 -261.9472 -34.7868 -22.3354 -0.5367 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GALAPAGAR ALCAMI 2024-09-08T00:00:00.000 0 Wavefunction Parathion-methyl CONF1 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1481.5410591 RMSD=4.919e-09 Dipole=-2.5419033,0.3948826,-0.6404493 Quadrupole=-11.5978822,12.5683301,-0.9704479,1.2968734,0.7355979,3.9704957 PG=C01 [X(C8H10N1O5P1S1)] 0 -2.137337725 -0.6434191689 1.844547708 0 -2.2276685207 -0.0775007172 0.0000558464 0 -0.9694092663 0.8064143969 -0.5481415222 0 -2.2933003576 -1.2126641438 -1.1300262049 0 -3.4451648738 0.8686828472 -0.433484291 0 4.9246983325 -1.2594208868 0.0963646198 0 5.225807988 0.8793683494 0.3033690017 0 4.5152224196 -0.104895827 0.1339465512 0 0.3678241164 0.5253699049 -0.356699868 0 0.8700290491 -0.7754135145 -0.4020241811 0 1.2074040097 1.6196939141 -0.1551939985 0 3.0662978334 0.1160350263 -0.0371765377 0 2.2332670652 -0.9807176906 -0.2376729065 0 2.570484818 1.4169740114 0.0026221711 0 -3.3121426301 -2.238648679 -1.093517862 0 -3.8356165312 2.0187214547 0.3490126536 0 0.2039095406 -1.6099922959 -0.5722502478 0 0.7800940179 2.6134166359 -0.1255232918 0 2.6557240271 -1.9753664364 -0.2659979649 0 3.2478404237 2.2444091723 0.1609562519 0 -4.2934456518 -1.7955345386 -1.2738689769 0 -3.2989788346 -2.7520919528 -0.1296696103 0 -3.0629853681 -2.9322531191 -1.8937263574 0 -3.0678150587 2.792537765 0.2828964858 0 -3.9964350183 1.7337559999 1.39066471 0 -4.7631123187 2.3767054757 -0.09281261 Gaussian 16 8-Sep-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 geom=checkguess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 253.1280609999999 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:-2.1373,-.6434,1.8445;-2.2277,-.0775,.0001;-.9694,.8064,-.5481;-2.2933,-1.2127,-1.13;-3.4452,.8687,-.4335;4.9247,-1.2594,.0964;5.2258,.8794,.3034;4.5152,-.1049,.1339;.3678,.5254,-.3567;.87,-.7754,-.402;1.2074,1.6197,-.1552;3.0663,.116,-.0372;2.2333,-.9807,-.2377;2.5705,1.417,.0026;-3.3121,-2.2386,-1.0935;-3.8356,2.0187,.349;.2039,-1.61,-.5723;.7801,2.6134,-.1255;2.6557,-1.9754,-.266;3.2478,2.2444,.161;-4.2934,-1.7955,-1.2739;-3.299,-2.7521,-.1297;-3.063,-2.9323,-1.8937;-3.0678,2.7925,.2829;-3.9964,1.7338,1.3907;-4.7631,2.3767,-.0928; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum Parathion-methyl CONF1 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 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 1381.2401578977 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 -0.0254528702 0.000000 1.931469 0.000000 3.031672 1.632496 0.000000 3.032566 1.603119 2.483537 0.000000 3.030890 1.601723 2.479191 2.478703 0.000000 7.301230 7.250004 6.278819 7.321593 8.652409 0.000000 7.675287 7.520765 6.253888 7.935251 8.702232 2.169778 0.000000 6.890045 6.744276 5.601510 7.012900 8.039751 1.225566 1.225729 0.000000 3.533751 2.688366 1.379793 3.271143 3.829183 4.914860 4.915385 4.223610 0.000000 3.756163 3.200700 2.430445 3.275336 4.617894 4.113757 4.712610 3.744902 1.395099 0.000000 4.506434 3.834618 2.356766 4.607329 4.721002 4.708594 4.111682 3.741587 1.393931 2.431314 0.000000 5.585291 5.297634 4.126093 5.628948 6.566787 2.315894 2.315628 1.475627 2.747983 2.398206 2.393826 0.000000 4.852999 4.557660 3.680675 4.619514 5.975217 2.726364 3.564821 2.472344 2.400488 1.388373 2.796666 1.391763 0.000000 5.459075 5.025509 3.634140 5.643961 6.056307 3.565697 2.725841 2.472921 2.403286 2.803899 1.387080 1.392787 2.433184 0.000000 3.543607 2.653780 3.880495 1.446381 3.179442 8.379753 9.196191 8.205316 4.660993 4.484393 6.016108 6.880763 5.750342 7.012161 0.000000 3.493962 2.664848 3.238783 3.874035 1.444764 9.356985 9.132887 8.619311 4.516308 5.523979 5.083847 7.169782 6.795012 6.443619 4.525497 0.000000 3.500945 2.930638 2.686313 2.589409 4.413483 4.780773 5.673014 4.620763 2.152464 1.081302 3.407611 3.385076 2.150865 3.885059 3.609647 5.507636 0.000000 4.795786 4.037752 2.550417 5.009359 4.581675 5.676782 4.791163 4.626849 2.140876 3.401281 1.082109 3.386953 3.878413 2.157173 6.420744 4.677994 4.285876 0.000000 5.403881 5.245970 4.578155 5.081447 6.733314 2.406684 3.883172 2.667649 3.390633 2.155713 3.877418 2.143569 1.081017 3.404026 6.030716 7.646468 2.497736 4.959299 0.000000 6.338310 5.949651 4.511745 6.657494 6.858739 3.884952 2.407483 2.669498 3.393753 3.884619 2.157221 2.145272 3.404366 1.080985 8.043935 7.089546 4.965835 2.511575 4.282452 0.000000 3.962410 2.973543 4.283227 2.088303 2.919569 9.334835 10.012940 9.079253 5.287271 5.335001 6.570736 7.703852 6.658499 7.685257 1.091711 4.170360 4.555535 6.818970 7.024180 8.674726 0.000000 3.113430 2.884090 4.273755 2.093309 3.636438 8.361102 9.276153 8.254628 4.923286 4.621911 6.278587 6.982224 5.809920 7.200640 1.092154 4.824705 3.710862 6.739995 6.006694 8.240772 1.792529 0.000000 4.479986 3.526156 4.491246 2.032889 4.089680 8.400114 9.384017 8.338743 5.107647 4.727128 6.479116 7.092739 5.882286 7.365317 1.087888 5.489899 3.763944 6.974973 6.022356 8.417011 1.786165 1.788868 0.000000 3.887202 3.003825 3.006429 4.317159 2.087298 8.962892 8.511452 8.119099 4.165663 5.357799 4.454771 6.700258 6.527628 5.810435 5.221786 1.092100 5.551372 3.873667 7.469478 6.340569 4.997609 5.564761 6.124618 0.000000 3.051756 2.888422 3.712387 4.235085 2.092790 9.498470 9.325339 8.798198 4.853889 5.761262 5.429791 7.384981 6.987778 6.719483 4.734915 1.091836 5.716343 5.088011 7.794443 7.365628 4.432138 4.787556 5.781885 1.791788 0.000000 4.446258 3.529905 4.131019 4.478767 2.031545 10.349439 10.108289 9.607146 5.461098 6.462488 6.018640 8.149441 7.761611 7.396745 4.940467 1.087939 6.387091 5.548355 8.602886 8.016063 4.361544 5.333817 5.858222 1.785527 1.789381 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:2.1027,.2874,1.9094;2.1916,.03,-.0028;.9189,-.7259,-.6912;2.2859,1.3336,-.9311;3.3923,-.8571,-.5834;-4.9362,1.327,.2718;-5.281,-.8101,.1244;-4.55,.1738,.1202;-.4135,-.4526,-.4589;-.8894,.848,-.2911;-1.2758,-1.5476,-.4415;-3.1049,-.0458,-.0819;-2.2491,1.0516,-.098;-2.6354,-1.3456,-.2552;3.3249,2.3185,-.7246;3.7555,-2.1277,.0005;-.2058,1.6854,-.3207;-.8686,-2.5414,-.5745;-2.6514,2.0459,.0365;-3.33,-2.1736,-.2362;4.2981,1.8909,-.9733;3.3168,2.667,.3104;3.0939,3.139,-1.4006;2.9727,-2.8642,-.1933;3.9164,-2.0209,1.0751;4.678,-2.4273,-.4922; 1.0014015 0.1976431 0.1847527 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= 1.09D-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 -1481.54105910651 -1481.54105911 1 1.477743814298e+03 -6.257786786117e+03 1.917287207684e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324218164 LenY= 11324020584 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 3.7894 327.19 0.0002 0.000 64 69 0.69531 64 71 0.11339 -1481.40180078 2 Singlet-A 3.9039 317.59 0.0242 0.000 67 69 0.36499 68 69 0.60011 3 Singlet-A 3.9198 316.30 0.0382 0.000 67 69 0.60159 68 69 -0.36556 4 Singlet-A 4.3303 286.32 0.0004 0.000 63 69 0.69631 63 71 0.10838 5 Singlet-A 4.4581 278.11 0.1423 0.000 65 69 0.44371 66 69 0.52139 66 70 0.11049 6 Singlet-A 4.4800 276.75 0.1240 0.000 65 69 0.50599 66 69 -0.46073 66 70 0.12210 7 Singlet-A 5.2364 236.77 0.0069 0.000 65 69 -0.11113 67 70 -0.18267 68 70 0.66408 8 Singlet-A 5.2882 234.45 0.0359 0.000 67 70 0.67736 68 70 0.18299 9 Singlet-A 5.7009 217.48 0.0107 0.000 62 69 0.15558 65 69 -0.14942 65 71 -0.23368 66 70 0.59519 67 71 0.15297 10 Singlet-A 5.9070 209.89 0.0197 0.000 67 71 0.21915 68 71 0.60057 68 72 -0.15387 68 74 -0.11258 PT5313.600S Sun Sep 8 14:44:10 2024 -88.82703 -77.22666 -19.19749 -19.18322 -19.18292 -19.16416 -19.16413 -14.55969 -10.28175 -10.25166 -10.25138 -10.24858 -10.21750 -10.21736 -10.21093 -10.21086 -7.91494 -6.70693 -5.87933 -5.87153 -5.87146 -4.86947 -4.86889 -4.86695 -1.24223 -1.13237 -1.08368 -1.06840 -1.06728 -0.90705 -0.82509 -0.79415 -0.78295 -0.73098 -0.72867 -0.71722 -0.66144 -0.63702 -0.60036 -0.57643 -0.56480 -0.55159 -0.54688 -0.53114 -0.50806 -0.50383 -0.49370 -0.48608 -0.48351 -0.47869 -0.47456 -0.46522 -0.44338 -0.42806 -0.41351 -0.39124 -0.38368 -0.37543 -0.36347 -0.35068 -0.34527 -0.32499 -0.32355 -0.30581 -0.29583 -0.28450 -0.26673 -0.26503 -0.10397 -0.04887 -0.02100 -0.01189 -0.00362 0.00223 0.00527 0.01627 0.02171 0.02503 0.02574 0.03247 0.03666 0.04614 0.04929 0.05305 0.05591 0.06364 0.07158 0.07389 0.07703 0.07950 0.08616 0.08913 0.09122 0.09931 0.10244 0.10595 0.11335 0.11753 0.12001 0.12752 0.13085 0.13405 0.13757 0.14053 0.14634 0.14832 0.15285 0.15528 0.16186 0.16317 0.17080 0.17401 0.17533 0.17960 0.19128 0.19249 0.19879 0.20373 0.20415 0.20675 0.20983 0.21538 0.21735 0.21927 0.22230 0.23120 0.23497 0.23706 0.24485 0.25535 0.26109 0.26421 0.26545 0.26859 0.27351 0.27410 0.28164 0.28528 0.29291 0.29610 0.29984 0.30685 0.30812 0.31381 0.31760 0.32367 0.33091 0.33993 0.34556 0.34640 0.35642 0.36116 0.36506 0.36790 0.37477 0.37896 0.38977 0.39629 0.40160 0.41923 0.42735 0.43138 0.43663 0.44034 0.45242 0.46707 0.48459 0.49377 0.49787 0.50383 0.51060 0.52444 0.52766 0.53440 0.54484 0.55560 0.55926 0.57360 0.58267 0.59041 0.60078 0.60721 0.61464 0.62158 0.63365 0.63745 0.63966 0.65320 0.65594 0.66525 0.67306 0.68466 0.69107 0.69800 0.70710 0.71921 0.72563 0.73906 0.76453 0.79981 0.80924 0.81715 0.82841 0.83318 0.83742 0.84721 0.85555 0.86256 0.87203 0.88347 0.89755 0.90845 0.91775 0.92158 0.93968 0.94612 0.95495 0.97364 0.97813 0.99771 1.00862 1.01275 1.02461 1.04610 1.04843 1.05644 1.06688 1.06962 1.09502 1.09845 1.10648 1.11057 1.11975 1.14369 1.16911 1.17574 1.18014 1.19378 1.20970 1.21646 1.23055 1.24154 1.25207 1.25817 1.28395 1.30759 1.32649 1.33693 1.36396 1.37916 1.39759 1.41420 1.42216 1.44674 1.47819 1.49594 1.51156 1.52039 1.53576 1.53984 1.54268 1.54927 1.55523 1.55908 1.56711 1.58913 1.59864 1.60474 1.64212 1.64657 1.65769 1.66778 1.67880 1.68766 1.69647 1.70864 1.71736 1.72129 1.74941 1.75359 1.77617 1.78501 1.81427 1.81739 1.83523 1.84403 1.86088 1.88572 1.89187 1.89898 1.90874 1.92004 1.94300 1.96426 1.98122 1.98699 1.99792 2.02008 2.02318 2.04166 2.05107 2.06472 2.10206 2.11270 2.15095 2.16050 2.19681 2.25030 2.26713 2.27037 2.30777 2.39409 2.39904 2.40707 2.42121 2.45458 2.46581 2.46764 2.47072 2.47675 2.48575 2.52478 2.55879 2.59108 2.59887 2.61279 2.63303 2.63921 2.67819 2.69452 2.71296 2.73167 2.74243 2.75187 2.76122 2.76323 2.76609 2.77649 2.79515 2.79959 2.84601 2.85911 2.87065 2.87580 2.88694 2.89878 2.90184 2.93689 2.95141 2.96882 3.00088 3.02339 3.03872 3.04499 3.05926 3.07798 3.09595 3.10918 3.15547 3.17062 3.24388 3.27794 3.29203 3.35591 3.37375 3.39476 3.41839 3.43026 3.48764 3.52863 3.60382 3.62766 3.68547 3.75744 3.76230 3.77907 3.78447 3.78837 3.81563 3.82647 3.96530 3.98748 4.01289 4.12695 4.13486 4.16813 4.53582 4.71698 4.81688 4.98475 5.00271 5.01158 5.02309 5.02552 5.06113 5.08183 5.10730 5.16880 5.17584 5.43737 5.48320 5.63459 5.74509 6.26022 7.20617 7.97315 13.93682 13.94798 14.00319 17.35927 17.37124 17.48047 23.55724 23.88422 23.88677 23.89385 23.93109 24.01900 24.08529 24.16595 35.39918 49.85998 49.87736 49.89260 49.90876 49.99967 163.31982 189.17342 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 -0.086801 0.108654 -0.105455 -0.158812 -0.146312 -0.005633 -0.011517 -0.232404 0.012692 0.359414 -0.757776 -0.028345 -0.248156 0.238317 -0.306322 -0.350583 0.172978 0.140020 0.167736 0.167496 0.177680 0.191877 0.169382 0.169580 0.194038 0.168252 -0.00000 6.4482 -0.8557 -1.7576 6.7380 -127.3757 -93.8192 -114.4179 2.5799 -0.7589 -2.0850 -15.5048 18.0517 -2.5469 2.5799 -0.7589 -2.0850 266.7633 -3.6903 -8.0313 40.9625 -17.8404 -24.8835 -12.8411 2.4128 -11.2745 -7.2793 -6793.0926 -922.2797 -527.1239 9.2033 -1.3276 18.0534 -11.6901 -41.8252 -4.2398 -1045.9538 -1067.9374 -261.9472 -34.7868 -22.3354 -0.5367 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GALAPAGAR ALCAMI 2024-09-08T00:00:00.000 0 Electronic spectrum Parathion-methyl CONF1 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1481.5410591 RMSD=4.715e-09 PG=C01 [X(C8H10N1O5P1S1)] 0 -2.137337725 -0.6434191689 1.844547708 0 -2.2276685207 -0.0775007172 0.0000558464 0 -0.9694092663 0.8064143969 -0.5481415222 0 -2.2933003576 -1.2126641438 -1.1300262049 0 -3.4451648738 0.8686828472 -0.433484291 0 4.9246983325 -1.2594208868 0.0963646198 0 5.225807988 0.8793683494 0.3033690017 0 4.5152224196 -0.104895827 0.1339465512 0 0.3678241164 0.5253699049 -0.356699868 0 0.8700290491 -0.7754135145 -0.4020241811 0 1.2074040097 1.6196939141 -0.1551939985 0 3.0662978334 0.1160350263 -0.0371765377 0 2.2332670652 -0.9807176906 -0.2376729065 0 2.570484818 1.4169740114 0.0026221711 0 -3.3121426301 -2.238648679 -1.093517862 0 -3.8356165312 2.0187214547 0.3490126536 0 0.2039095406 -1.6099922959 -0.5722502478 0 0.7800940179 2.6134166359 -0.1255232918 0 2.6557240271 -1.9753664364 -0.2659979649 0 3.2478404237 2.2444091723 0.1609562519 0 -4.2934456518 -1.7955345386 -1.2738689769 0 -3.2989788346 -2.7520919528 -0.1296696103 0 -3.0629853681 -2.9322531191 -1.8937263574 0 -3.0678150587 2.792537765 0.2828964858 0 -3.9964350183 1.7337559999 1.39066471 0 -4.7631123187 2.3767054757 -0.09281261 Gaussian 16 8-Sep-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 geom=checkguess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 253.1280609999999 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:-2.1373,-.6434,1.8445;-2.2277,-.0775,.0001;-.9694,.8064,-.5481;-2.2933,-1.2127,-1.13;-3.4452,.8687,-.4335;4.9247,-1.2594,.0964;5.2258,.8794,.3034;4.5152,-.1049,.1339;.3678,.5254,-.3567;.87,-.7754,-.402;1.2074,1.6197,-.1552;3.0663,.116,-.0372;2.2333,-.9807,-.2377;2.5705,1.417,.0026;-3.3121,-2.2386,-1.0935;-3.8356,2.0187,.349;.2039,-1.61,-.5723;.7801,2.6134,-.1255;2.6557,-1.9754,-.266;3.2478,2.2444,.161;-4.2934,-1.7955,-1.2739;-3.299,-2.7521,-.1297;-3.063,-2.9323,-1.8937;-3.0678,2.7925,.2829;-3.9964,1.7338,1.3907;-4.7631,2.3767,-.0928; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Parathion-methyl CONF1 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 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 1381.2401578977 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 -0.0254528702 0.000000 1.931469 0.000000 3.031672 1.632496 0.000000 3.032566 1.603119 2.483537 0.000000 3.030890 1.601723 2.479191 2.478703 0.000000 7.301230 7.250004 6.278819 7.321593 8.652409 0.000000 7.675287 7.520765 6.253888 7.935251 8.702232 2.169778 0.000000 6.890045 6.744276 5.601510 7.012900 8.039751 1.225566 1.225729 0.000000 3.533751 2.688366 1.379793 3.271143 3.829183 4.914860 4.915385 4.223610 0.000000 3.756163 3.200700 2.430445 3.275336 4.617894 4.113757 4.712610 3.744902 1.395099 0.000000 4.506434 3.834618 2.356766 4.607329 4.721002 4.708594 4.111682 3.741587 1.393931 2.431314 0.000000 5.585291 5.297634 4.126093 5.628948 6.566787 2.315894 2.315628 1.475627 2.747983 2.398206 2.393826 0.000000 4.852999 4.557660 3.680675 4.619514 5.975217 2.726364 3.564821 2.472344 2.400488 1.388373 2.796666 1.391763 0.000000 5.459075 5.025509 3.634140 5.643961 6.056307 3.565697 2.725841 2.472921 2.403286 2.803899 1.387080 1.392787 2.433184 0.000000 3.543607 2.653780 3.880495 1.446381 3.179442 8.379753 9.196191 8.205316 4.660993 4.484393 6.016108 6.880763 5.750342 7.012161 0.000000 3.493962 2.664848 3.238783 3.874035 1.444764 9.356985 9.132887 8.619311 4.516308 5.523979 5.083847 7.169782 6.795012 6.443619 4.525497 0.000000 3.500945 2.930638 2.686313 2.589409 4.413483 4.780773 5.673014 4.620763 2.152464 1.081302 3.407611 3.385076 2.150865 3.885059 3.609647 5.507636 0.000000 4.795786 4.037752 2.550417 5.009359 4.581675 5.676782 4.791163 4.626849 2.140876 3.401281 1.082109 3.386953 3.878413 2.157173 6.420744 4.677994 4.285876 0.000000 5.403881 5.245970 4.578155 5.081447 6.733314 2.406684 3.883172 2.667649 3.390633 2.155713 3.877418 2.143569 1.081017 3.404026 6.030716 7.646468 2.497736 4.959299 0.000000 6.338310 5.949651 4.511745 6.657494 6.858739 3.884952 2.407483 2.669498 3.393753 3.884619 2.157221 2.145272 3.404366 1.080985 8.043935 7.089546 4.965835 2.511575 4.282452 0.000000 3.962410 2.973543 4.283227 2.088303 2.919569 9.334835 10.012940 9.079253 5.287271 5.335001 6.570736 7.703852 6.658499 7.685257 1.091711 4.170360 4.555535 6.818970 7.024180 8.674726 0.000000 3.113430 2.884090 4.273755 2.093309 3.636438 8.361102 9.276153 8.254628 4.923286 4.621911 6.278587 6.982224 5.809920 7.200640 1.092154 4.824705 3.710862 6.739995 6.006694 8.240772 1.792529 0.000000 4.479986 3.526156 4.491246 2.032889 4.089680 8.400114 9.384017 8.338743 5.107647 4.727128 6.479116 7.092739 5.882286 7.365317 1.087888 5.489899 3.763944 6.974973 6.022356 8.417011 1.786165 1.788868 0.000000 3.887202 3.003825 3.006429 4.317159 2.087298 8.962892 8.511452 8.119099 4.165663 5.357799 4.454771 6.700258 6.527628 5.810435 5.221786 1.092100 5.551372 3.873667 7.469478 6.340569 4.997609 5.564761 6.124618 0.000000 3.051756 2.888422 3.712387 4.235085 2.092790 9.498470 9.325339 8.798198 4.853889 5.761262 5.429791 7.384981 6.987778 6.719483 4.734915 1.091836 5.716343 5.088011 7.794443 7.365628 4.432138 4.787556 5.781885 1.791788 0.000000 4.446258 3.529905 4.131019 4.478767 2.031545 10.349439 10.108289 9.607146 5.461098 6.462488 6.018640 8.149441 7.761611 7.396745 4.940467 1.087939 6.387091 5.548355 8.602886 8.016063 4.361544 5.333817 5.858222 1.785527 1.789381 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:2.1027,.2874,1.9094;2.1916,.03,-.0028;.9189,-.7259,-.6912;2.2859,1.3336,-.9311;3.3923,-.8571,-.5834;-4.9362,1.327,.2718;-5.281,-.8101,.1244;-4.55,.1738,.1202;-.4135,-.4526,-.4589;-.8894,.848,-.2911;-1.2758,-1.5476,-.4415;-3.1049,-.0458,-.0819;-2.2491,1.0516,-.098;-2.6354,-1.3456,-.2552;3.3249,2.3185,-.7246;3.7555,-2.1277,.0005;-.2058,1.6854,-.3207;-.8686,-2.5414,-.5745;-2.6514,2.0459,.0365;-3.33,-2.1736,-.2362;4.2981,1.8909,-.9733;3.3168,2.667,.3104;3.0939,3.139,-1.4006;2.9727,-2.8642,-.1933;3.9164,-2.0209,1.0751;4.678,-2.4273,-.4922; 1.0014015 0.1976431 0.1847527 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= 1.23D-06 NBF= 730 NBsUse= 728 1.00D-06 EigRej= 9.61D-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= 814 814 814 814 814 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 1 1 -1481.54403626087 -1481.63245531865 -0.088419057778 -1481.62872649936 0.003728819284 -1481.63499821242 -0.006271713060 -1481.63509203304 -0.000093820618 -1481.63511447718 -0.000022444135 -1481.63511557612 -0.000001098946 -1481.63511574355 -0.000000167429 -1481.63511582300 -0.000000079447 -1481.63511583015 -0.000000007155 -1481.63511583084 -0.000000000690 -1481.63511583105 -0.000000000207 -1481.63511583096 0.000000000087 -1481.63511583 13 1.477352434598e+03 -6.258186368063e+03 1.917984112606e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323242176 LenY= 11322559074 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. PT4947.700S Sun Sep 8 14:54:30 2024 -88.82267 -77.21049 -19.19534 -19.18138 -19.18106 -19.16275 -19.16273 -14.55697 -10.27839 -10.24839 -10.24791 -10.24535 -10.21467 -10.21443 -10.20798 -10.20795 -7.91002 -6.68682 -5.87344 -5.86727 -5.86718 -4.84987 -4.84920 -4.84704 -1.23582 -1.12444 -1.07756 -1.06269 -1.06129 -0.90319 -0.82032 -0.79080 -0.77565 -0.72501 -0.72361 -0.71297 -0.65810 -0.63270 -0.59706 -0.57325 -0.56089 -0.54691 -0.54380 -0.52889 -0.50572 -0.50129 -0.49166 -0.48394 -0.48101 -0.47648 -0.47253 -0.46243 -0.44028 -0.42452 -0.41130 -0.38922 -0.38164 -0.37327 -0.36159 -0.34924 -0.34339 -0.32438 -0.32164 -0.30477 -0.29430 -0.28255 -0.26481 -0.26315 -0.10164 -0.04795 -0.01898 -0.01212 -0.00330 0.00343 0.00633 0.01623 0.02129 0.02463 0.02514 0.03118 0.03576 0.04603 0.04830 0.05193 0.05509 0.06222 0.07037 0.07361 0.07543 0.07926 0.08397 0.08778 0.09121 0.09763 0.10095 0.10418 0.11216 0.11579 0.11831 0.12625 0.12869 0.13103 0.13506 0.13781 0.14185 0.14612 0.15003 0.15322 0.15769 0.16083 0.16494 0.16856 0.17034 0.17469 0.18700 0.18987 0.19077 0.19711 0.19798 0.20047 0.20454 0.20623 0.20940 0.21160 0.21229 0.22371 0.22859 0.23080 0.23227 0.24552 0.24619 0.25487 0.25550 0.25969 0.26239 0.26567 0.26957 0.27381 0.27563 0.28019 0.28729 0.29024 0.29290 0.29678 0.30150 0.30217 0.30634 0.31110 0.32170 0.32361 0.32749 0.33397 0.33519 0.33622 0.34359 0.34466 0.34814 0.35466 0.35920 0.37250 0.37539 0.37840 0.39256 0.39772 0.40094 0.40474 0.41128 0.41567 0.41901 0.42289 0.42533 0.42961 0.43868 0.44502 0.44826 0.45433 0.45535 0.46268 0.46540 0.47239 0.47966 0.48417 0.48941 0.49087 0.49352 0.50298 0.50757 0.51689 0.52410 0.53187 0.53969 0.54493 0.55170 0.55813 0.56366 0.56988 0.57150 0.57693 0.58571 0.58879 0.59738 0.60048 0.60724 0.61529 0.61934 0.62442 0.62982 0.63647 0.64528 0.65108 0.65406 0.65935 0.66887 0.67375 0.68731 0.69122 0.69712 0.70511 0.71462 0.71678 0.72291 0.73130 0.73731 0.74060 0.75604 0.76176 0.76777 0.77388 0.78105 0.79916 0.80052 0.80572 0.81109 0.81862 0.82831 0.83969 0.84144 0.84766 0.85091 0.86300 0.87572 0.88719 0.89373 0.91254 0.91832 0.92622 0.93442 0.94303 0.95184 0.95670 0.96145 0.97399 0.97913 0.98465 0.98906 0.99550 0.99959 1.00922 1.01275 1.01810 1.02683 1.03380 1.03820 1.04244 1.05022 1.05579 1.06292 1.06446 1.06716 1.07460 1.08106 1.08881 1.09300 1.10349 1.10945 1.11329 1.11904 1.12535 1.12825 1.13136 1.14218 1.14582 1.15840 1.16209 1.16249 1.17222 1.17590 1.18416 1.18993 1.19824 1.20383 1.21679 1.22763 1.23279 1.23447 1.24356 1.25019 1.25435 1.26127 1.26377 1.27444 1.27700 1.28815 1.29461 1.29803 1.30512 1.31379 1.31635 1.32198 1.32674 1.32934 1.34756 1.34889 1.35582 1.37170 1.37432 1.37924 1.38588 1.39631 1.40170 1.40594 1.41855 1.42181 1.42550 1.43563 1.43930 1.44689 1.45153 1.46234 1.46588 1.47393 1.47837 1.49647 1.50868 1.52865 1.53174 1.53718 1.54682 1.55086 1.56069 1.59309 1.60698 1.61021 1.61709 1.64089 1.64809 1.67019 1.67615 1.68632 1.68846 1.70682 1.71744 1.74586 1.75536 1.76672 1.79044 1.80695 1.81338 1.83218 1.84523 1.85000 1.85767 1.88092 1.90184 1.91319 1.91571 1.92228 1.93848 1.94718 1.94926 1.95809 1.96443 1.98380 1.98845 1.99705 2.01242 2.03155 2.03311 2.04019 2.04688 2.05902 2.06937 2.08300 2.10446 2.11673 2.12653 2.13829 2.14742 2.18158 2.18548 2.21019 2.23525 2.24170 2.25789 2.26055 2.29439 2.30244 2.30428 2.32365 2.33969 2.34317 2.35383 2.37666 2.39512 2.41056 2.42496 2.45620 2.46197 2.47093 2.48107 2.50556 2.54535 2.58280 2.59992 2.61474 2.66152 2.67918 2.68691 2.69953 2.72282 2.73477 2.74174 2.75560 2.75856 2.77268 2.77855 2.78291 2.79983 2.80846 2.82232 2.84055 2.86957 2.87504 2.88841 2.89457 2.89932 2.90692 2.91227 2.92157 2.94161 2.95323 2.99074 2.99984 3.00410 3.01882 3.03473 3.03751 3.04525 3.05042 3.06576 3.07814 3.13009 3.16143 3.17740 3.20050 3.22514 3.24083 3.24240 3.26971 3.27324 3.29087 3.30017 3.30451 3.31659 3.32803 3.33720 3.34278 3.35143 3.36288 3.37191 3.38163 3.40485 3.41462 3.42415 3.42920 3.46456 3.49072 3.50632 3.50921 3.51919 3.52669 3.53033 3.54135 3.54661 3.55719 3.57130 3.58244 3.58835 3.59477 3.60220 3.62238 3.63112 3.65037 3.65473 3.66176 3.66904 3.68564 3.70405 3.70830 3.74868 3.76891 3.77610 3.78142 3.79854 3.81217 3.81819 3.83527 3.83946 3.86442 3.91157 3.93351 3.94413 3.98798 4.04623 4.05444 4.06959 4.08956 4.13141 4.15380 4.16000 4.18509 4.20417 4.21253 4.21651 4.22226 4.23454 4.24124 4.24903 4.25513 4.27824 4.28509 4.28959 4.30320 4.30921 4.33524 4.36638 4.38389 4.38574 4.39052 4.40213 4.41955 4.42480 4.43449 4.43738 4.45823 4.46890 4.47135 4.47602 4.49122 4.50700 4.52879 4.54370 4.59621 4.60342 4.70966 4.71409 4.72698 4.73954 4.75470 4.76436 4.80884 4.82627 4.84327 4.84598 4.85700 4.87140 4.94576 4.99476 5.02395 5.02613 5.03157 5.03420 5.04305 5.06830 5.08253 5.08547 5.10316 5.12179 5.15100 5.16680 5.18670 5.19031 5.21318 5.24068 5.25680 5.27482 5.29534 5.34064 5.37748 5.38334 5.39711 5.40279 5.42604 5.44496 5.46879 5.47764 5.49496 5.52932 5.54920 5.56228 5.59399 5.59587 5.60730 5.62729 5.64729 5.66091 5.71402 5.72201 5.76970 5.79687 5.80240 5.81035 5.81662 5.82987 5.85822 5.90324 5.91680 5.92659 5.96361 5.98594 6.14532 6.20347 6.26497 6.30470 6.36143 6.36390 6.40223 6.44852 6.46256 6.64126 6.74810 6.90631 7.05965 7.09422 7.12261 7.13386 7.19708 7.19841 7.24059 7.24787 7.25311 7.30709 7.31309 7.31665 7.32135 7.32313 7.36295 7.41336 7.45062 7.47037 7.52028 7.59206 7.62350 7.63532 7.82631 7.84784 7.89597 7.90400 7.91123 7.91769 7.92079 7.92256 7.99611 8.02300 8.04354 8.07992 8.09676 8.13300 8.16253 8.23989 8.27664 8.31661 8.46314 8.48121 8.63568 9.36502 10.30531 10.38385 10.72366 11.21173 11.25334 14.22954 14.24287 14.25893 14.29645 14.29773 14.34989 14.35422 14.36183 14.37886 14.38183 14.39687 14.40443 14.42544 14.46360 14.47941 14.52997 14.59250 14.60193 14.67102 14.67475 14.76819 14.77848 14.87946 14.88612 14.89722 14.97197 15.02227 15.42770 17.51481 17.52807 17.76124 24.00489 24.24385 24.25504 24.93961 24.98021 25.35513 25.42135 25.79153 36.14808 50.11971 50.12662 50.19498 50.34756 50.51991 164.34469 189.33475 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 -0.546711 0.971648 -0.714031 -0.474289 -0.555620 -0.392993 -0.396741 -0.106483 0.641774 0.421075 -0.251470 0.598937 -0.412821 -0.219558 -0.107109 -0.107351 0.150176 0.146147 0.176075 0.175001 0.162531 0.185332 0.153667 0.162835 0.185857 0.154122 -0.00000 6.2743 -0.8309 -1.9205 6.6140 -125.9017 -93.6653 -113.3993 2.4266 -1.3172 -1.9926 -14.9129 17.3235 -2.4106 2.4266 -1.3172 -1.9926 257.2862 -2.9920 -8.7732 38.4327 -17.4604 -25.2370 -11.5847 2.3567 -11.2409 -6.9239 -6708.1147 -926.4815 -525.5525 7.5817 -8.9572 16.3372 -11.0578 -43.0731 -4.2948 -1043.1040 -1061.7429 -261.0088 -32.0635 -22.9349 -0.8295 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GALAPAGAR ALCAMI 2024-09-08T00:00:00.000 0 Single Point Parathion-methyl CONF1 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1481.6351158 RMSD=2.819e-09 Dipole=-2.473178,0.3971331,-0.7049202 Quadrupole=-11.1552649,12.0596644,-0.9043996,1.1360907,1.1317143,3.8083706 PG=C01 [X(C8H10N1O5P1S1)] 0 -2.137337725 -0.6434191689 1.844547708 0 -2.2276685207 -0.0775007172 0.0000558464 0 -0.9694092663 0.8064143969 -0.5481415222 0 -2.2933003576 -1.2126641438 -1.1300262049 0 -3.4451648738 0.8686828472 -0.433484291 0 4.9246983325 -1.2594208868 0.0963646198 0 5.225807988 0.8793683494 0.3033690017 0 4.5152224196 -0.104895827 0.1339465512 0 0.3678241164 0.5253699049 -0.356699868 0 0.8700290491 -0.7754135145 -0.4020241811 0 1.2074040097 1.6196939141 -0.1551939985 0 3.0662978334 0.1160350263 -0.0371765377 0 2.2332670652 -0.9807176906 -0.2376729065 0 2.570484818 1.4169740114 0.0026221711 0 -3.3121426301 -2.238648679 -1.093517862 0 -3.8356165312 2.0187214547 0.3490126536 0 0.2039095406 -1.6099922959 -0.5722502478 0 0.7800940179 2.6134166359 -0.1255232918 0 2.6557240271 -1.9753664364 -0.2659979649 0 3.2478404237 2.2444091723 0.1609562519 0 -4.2934456518 -1.7955345386 -1.2738689769 0 -3.2989788346 -2.7520919528 -0.1296696103 0 -3.0629853681 -2.9322531191 -1.8937263574 0 -3.0678150587 2.792537765 0.2828964858 0 -3.9964350183 1.7337559999 1.39066471 0 -4.7631123187 2.3767054757 -0.09281261