Gaussian 16 GINC-GRINYON ALCAMI Optimization Chlorethoxyfos CONF42 gas EM64L-G16RevC.01 23-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 26 26 85 85 444 (5D, 7F) 6-311+G(d,p) 72 72 C1[X(C6H11Cl4O3PS)] C1[X(C6H11Cl4O3PS)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 324.91316099999995 0 1 AuxInfo=1/0/N:10;11;12;13;14;15;1;2;3;4;7;8;9;6;5;16;17;18;19;20;21;22;23;24;25;26/rA:26nCl0Cl0Cl0Cl0S0P0O0O0O0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4974,-1.9738,.0477;-2.1914,.5545,-1.9203;-1.2453,2.317,.158;-3.4063,.503,.6955;1.8569,.2611,2.0484;1.7756,-.273,.2117;.2771,-.1483,-.4399;2.6025,.5369,-.8667;2.2165,-1.7476,-.158;-.8732,-.3255,.2854;2.424,1.9474,-1.0725;2.7207,-2.698,.7934;-1.9041,.711,-.1949;1.6909,2.2096,-2.3664;1.609,-3.497,1.4293;-.719,-.1833,1.3603;1.9049,2.3963,-.2217;3.4276,2.3712,-1.1008;3.388,-3.3403,.2197;3.3137,-2.1857,1.5535;1.642,3.2845,-2.5421;2.2088,1.7562,-3.2108;.6723,1.8276,-2.3417;2.0397,-4.2632,2.0747;.9686,-2.8662,2.0449;.9928,-3.9918,.6804; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6461620/Gau-3622396.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6461620/" 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 Chlorethoxyfos CONF42 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 35 35 35 35 32 31 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 0 1 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (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 1 2 3 4 5 6 6 6 7 8 9 10 10 11 11 11 12 12 12 14 14 14 15 15 15 10 13 13 13 6 7 8 9 10 11 12 13 16 14 17 18 15 19 20 21 22 23 24 25 26 1.7786 1.7562 1.7714 1.7586 1.9145 1.6388 1.5819 1.5828 1.3714 1.4367 1.4362 1.5388 1.0951 1.51 1.093 1.0898 1.5094 1.0895 1.0917 1.0902 1.0894 1.0882 1.0905 1.0894 1.0888 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 5 5 5 7 7 8 6 6 6 1 1 1 7 7 13 8 8 8 14 14 17 9 9 9 15 15 19 2 2 2 3 3 4 11 11 11 21 21 22 12 12 12 24 24 25 6 6 6 6 6 6 7 8 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 7 8 9 8 9 9 10 11 12 7 13 16 13 16 16 14 17 18 17 18 18 15 19 20 19 20 20 3 4 10 4 10 10 21 22 23 22 23 23 24 25 26 25 26 26 113.5177 119.2703 118.1721 99.6687 103.4591 99.9141 123.1524 122.3725 124.0285 110.0855 110.3287 107.5117 108.051 112.601 108.2522 110.7041 110.5255 105.7308 111.4172 110.9355 107.3285 111.7682 104.8554 109.9573 111.1588 110.7977 108.0873 109.7178 110.3143 110.8668 108.9084 107.4197 109.5472 109.3309 111.1663 111.9671 107.8621 107.9204 108.456 109.2935 111.3809 111.5654 107.732 108.1375 108.6032 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 8 9 5 7 9 5 7 8 6 6 6 6 6 6 6 6 6 1 1 1 7 7 7 16 16 16 8 8 8 17 17 17 18 18 18 9 9 9 19 19 19 20 20 20 6 6 6 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 10 10 10 11 11 11 12 12 12 1 13 16 14 17 18 15 19 20 2 3 4 2 3 4 2 3 4 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 -31.5827 -159.538 97.7319 -57.7659 66.2567 171.8889 -2.3349 -128.7488 128.7101 -98.4658 140.9887 21.4848 -106.919 17.0214 132.862 88.6604 -150.8069 -34.8279 -63.1958 176.9344 58.7829 57.1975 -62.6723 179.1762 179.4127 59.5429 -58.6086 -175.2504 -56.2775 65.2048 61.3219 -179.7051 -58.2229 -58.1909 60.782 -177.7357 174.9831 -66.0965 55.4449 58.2021 177.1224 -61.3362 -62.0047 56.9156 178.457 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 459 A 444 A 724 459 2078.1315630067 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= 444 RedAO= T EigKep= 9.46D-06 NBF= 444 NBsUse= 444 1.00D-06 EigRej= -1.00D+00 NBFU= 444 Berny optimization. local minimum Step number 16 out of a maximum of 125 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00159 0.00534 0.00644 0.00760 0.01014 0.01316 0.01466 0.02460 0.03195 0.05046 0.05181 0.05426 0.05663 0.05697 0.05766 0.05907 0.05938 0.06301 0.07253 0.09320 0.09658 0.11331 0.11687 0.12548 0.13275 0.13820 0.14007 0.15310 0.15439 0.15949 0.15992 0.16001 0.16030 0.16437 0.16648 0.19737 0.21158 0.22235 0.22565 0.23067 0.23557 0.23843 0.25038 0.25443 0.26219 0.27103 0.28170 0.28732 0.29701 0.30648 0.31398 0.31681 0.33214 0.34283 0.34439 0.34617 0.34718 0.34784 0.34855 0.34875 0.34905 0.34946 0.34992 0.35070 0.37457 0.39801 0.41069 0.43373 0.44594 0.52932 0.54237 0.56473 -3.46055828e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 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 3.42811 3.37874 3.41752 3.38697 3.66328 3.12835 3.00449 3.00264 2.61305 2.76482 2.75921 2.93873 2.06280 2.86294 2.06515 2.06018 2.86246 2.05990 2.06331 2.06723 2.06346 2.05971 2.06714 2.06245 2.06227 1.98574 2.08015 2.06473 1.72450 1.79796 1.75864 2.16141 2.12332 2.18282 1.92442 1.95661 1.85554 1.88776 1.95847 1.88158 1.91483 1.90817 1.83083 1.95595 1.95683 1.89267 1.93122 1.81379 1.90438 1.95570 1.94994 1.90353 1.91222 1.92901 1.95004 1.89479 1.86109 1.91475 1.91116 1.92854 1.93344 1.89493 1.89501 1.90003 1.91018 1.93338 1.93212 1.89209 1.89852 1.89676 -0.55810 -2.78173 1.69882 -1.04516 1.11255 2.94785 -0.08843 -2.29575 2.21131 -1.65758 2.48050 0.40725 -1.83958 0.31192 2.33857 1.60284 -2.57805 -0.54938 -1.11432 3.07996 1.03125 1.01107 -1.07783 -3.12654 3.13251 1.04361 -1.00510 -3.09279 -1.00635 1.10082 1.06729 -3.12945 -1.02228 -1.06592 1.02053 3.12769 3.06193 -1.13594 0.96945 1.04652 3.13183 -1.04596 -1.09561 0.98970 3.09510 0.00001 -0.00000 0.00002 -0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00004 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00000 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 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00006 -0.00004 0.00003 -0.00004 -0.00004 0.00003 -0.00000 -0.00006 -0.00007 0.00008 0.00003 0.00006 0.00001 -0.00006 -0.00000 0.00001 -0.00004 0.00000 0.00000 0.00002 0.00000 0.00001 0.00002 0.00001 0.00001 -0.00007 0.00003 0.00005 -0.00003 -0.00004 0.00005 0.00002 -0.00005 0.00002 0.00002 0.00003 0.00001 -0.00007 0.00006 -0.00004 -0.00002 -0.00003 -0.00001 0.00004 0.00001 0.00000 -0.00004 -0.00000 -0.00005 0.00006 0.00002 0.00001 0.00003 0.00007 -0.00004 0.00005 -0.00010 -0.00001 -0.00004 0.00007 0.00005 -0.00003 -0.00005 0.00001 -0.00003 0.00004 0.00004 -0.00002 -0.00003 -0.00001 -0.00007 -0.00004 -0.00008 0.00031 0.00022 0.00018 -0.00015 -0.00006 -0.00004 -0.00001 -0.00002 0.00004 -0.00025 -0.00023 -0.00025 0.00011 0.00016 0.00014 -0.00011 -0.00006 -0.00005 -0.00012 -0.00006 -0.00006 -0.00011 -0.00006 -0.00005 -0.00028 -0.00030 -0.00022 -0.00026 -0.00028 -0.00020 -0.00030 -0.00032 -0.00024 0.00000 -0.00001 0.00003 -0.00001 -0.00002 0.00003 -0.00007 -0.00009 -0.00004 0.00001 -0.00001 0.00006 -0.00004 -0.00004 0.00003 -0.00000 -0.00000 -0.00002 -0.00006 -0.00002 0.00012 -0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00006 0.00000 -0.00002 -0.00001 0.00004 -0.00008 0.00008 0.00005 0.00003 -0.00005 -0.00008 -0.00006 0.00015 0.00002 0.00001 -0.00004 0.00002 0.00005 -0.00004 0.00003 -0.00001 0.00005 0.00001 0.00004 -0.00005 -0.00002 -0.00003 -0.00001 -0.00010 0.00004 -0.00007 0.00012 0.00002 0.00001 0.00000 -0.00003 0.00001 0.00000 0.00001 0.00002 -0.00002 -0.00001 0.00001 0.00000 -0.00000 0.00005 0.00002 0.00010 0.00004 0.00012 0.00014 0.00018 0.00007 0.00010 0.00009 0.00013 -0.00000 -0.00006 -0.00013 -0.00010 0.00005 0.00003 0.00002 0.00020 0.00011 0.00012 0.00019 0.00010 0.00011 0.00031 0.00022 0.00023 -0.00010 -0.00008 -0.00009 -0.00007 -0.00005 -0.00006 -0.00005 -0.00003 -0.00004 -0.00004 -0.00003 -0.00005 -0.00005 -0.00004 -0.00006 0.00003 0.00005 0.00002 0.00007 -0.00005 0.00008 -0.00009 -0.00008 0.00006 -0.00001 -0.00006 -0.00009 0.00002 0.00001 0.00017 0.00000 -0.00007 -0.00001 0.00001 -0.00004 0.00000 0.00001 0.00002 0.00000 0.00001 0.00002 0.00000 0.00000 -0.00000 0.00003 0.00003 -0.00004 -0.00001 -0.00003 0.00010 -0.00001 0.00006 -0.00003 -0.00005 -0.00005 0.00007 0.00008 -0.00002 -0.00006 -0.00001 0.00003 -0.00000 0.00004 -0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00000 -0.00002 0.00002 -0.00002 -0.00000 -0.00002 0.00002 0.00001 -0.00002 0.00007 0.00001 -0.00002 -0.00005 0.00001 -0.00001 0.00002 0.00003 -0.00001 -0.00003 -0.00001 -0.00002 -0.00003 0.00002 0.00036 0.00034 0.00032 0.00002 0.00001 0.00006 0.00008 0.00011 0.00004 -0.00031 -0.00036 -0.00035 0.00016 0.00018 0.00016 0.00009 0.00006 0.00007 0.00007 0.00004 0.00005 0.00020 0.00016 0.00018 -0.00038 -0.00038 -0.00031 -0.00033 -0.00033 -0.00026 -0.00035 -0.00035 -0.00028 -0.00004 -0.00004 -0.00001 -0.00006 -0.00006 -0.00004 -0.00004 -0.00004 -0.00002 3.42818 3.37869 3.41760 3.38688 3.66320 3.12842 3.00449 3.00257 2.61296 2.76484 2.75922 2.93891 2.06281 2.86287 2.06514 2.06019 2.86242 2.05990 2.06332 2.06725 2.06346 2.05973 2.06716 2.06246 2.06227 1.98573 2.08018 2.06477 1.72447 1.79795 1.75861 2.16151 2.12331 2.18288 1.92439 1.95656 1.85549 1.88784 1.95855 1.88156 1.91477 1.90816 1.83087 1.95595 1.95687 1.89266 1.93123 1.81379 1.90437 1.95571 1.94993 1.90351 1.91224 1.92898 1.95004 1.89476 1.86111 1.91476 1.91113 1.92861 1.93345 1.89491 1.89496 1.90004 1.91017 1.93341 1.93215 1.89208 1.89849 1.89675 -0.55812 -2.78175 1.69884 -1.04481 1.11288 2.94816 -0.08840 -2.29574 2.21137 -1.65751 2.48061 0.40729 -1.83989 0.31156 2.33822 1.60300 -2.57786 -0.54922 -1.11423 3.08002 1.03132 1.01115 -1.07779 -3.12649 3.13271 1.04378 -1.00492 -3.09317 -1.00673 1.10051 1.06697 -3.12978 -1.02255 -1.06626 1.02018 3.12741 3.06189 -1.13598 0.96944 1.04646 3.13177 -1.04600 -1.09565 0.98966 3.09508 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000042 0.000007 0.000874 0.000238 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.692096e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 2 3 4 5 6 6 6 7 8 9 10 10 11 11 11 12 12 12 14 14 14 15 15 15 10 13 13 13 6 7 8 9 10 11 12 13 16 14 17 18 15 19 20 21 22 23 24 25 26 1.8141 1.788 1.8085 1.7923 1.9385 1.6555 1.5899 1.5889 1.3828 1.4631 1.4601 1.5551 1.0916 1.515 1.0928 1.0902 1.5147 1.0901 1.0919 1.0939 1.0919 1.09 1.0939 1.0914 1.0913 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 5 5 5 7 7 8 6 6 6 1 1 1 7 7 13 8 8 8 14 14 17 9 9 9 15 15 19 2 2 2 3 3 4 11 11 11 21 21 22 12 12 12 24 24 25 6 6 6 6 6 6 7 8 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 7 8 9 8 9 9 10 11 12 7 13 16 13 16 16 14 17 18 17 18 18 15 19 20 19 20 20 3 4 10 4 10 10 21 22 23 22 23 23 24 25 26 25 26 26 113.7745 119.1838 118.3005 98.8068 103.0156 100.7629 123.8397 121.6573 125.0664 110.2612 112.1054 106.3148 108.1608 112.2122 107.8067 109.7115 109.3298 104.899 112.0678 112.1182 108.4418 110.6506 103.9224 109.1127 112.0536 111.7231 109.0641 109.5619 110.5239 111.7292 108.5632 106.6328 109.707 109.5011 110.4972 110.7778 108.5716 108.5758 108.8637 109.4451 110.7746 110.7024 108.4087 108.777 108.6764 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 8 9 5 7 9 5 7 8 6 6 6 6 6 6 6 6 6 1 1 1 7 7 7 16 16 16 8 8 8 17 17 17 18 18 18 9 9 9 19 19 19 20 20 6 6 6 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 10 10 10 11 11 11 12 12 12 1 13 16 14 17 18 15 19 20 2 3 4 2 3 4 2 3 4 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 -31.9769 -159.3812 97.3353 -59.8833 63.7442 168.8993 -5.0665 -131.5367 126.6986 -94.9726 142.1223 23.3335 -105.3999 17.8716 133.9901 91.8361 -147.7113 -31.4769 -63.846 176.4688 59.0864 57.9303 -61.7549 -179.1373 179.4798 59.7946 -57.5878 -177.2038 -57.6595 63.0723 61.1515 -179.3042 -58.5724 -61.0725 58.4718 179.2036 175.4356 -65.0848 55.5454 59.9612 179.4407 -59.929 -62.7738 56.7057 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0372289216 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 0 324.91316099999995 AuxInfo=1/0/N:10;11;12;13;14;15;1;2;3;4;7;8;9;6;5;16;17;18;19;20;21;22;23;24;25;26/rA:26nCl0Cl0Cl0Cl0S0P0O0O0O0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4974,-1.9738,.0477;-2.1914,.5545,-1.9203;-1.2453,2.317,.158;-3.4063,.503,.6955;1.8569,.2611,2.0484;1.7756,-.273,.2117;.2771,-.1483,-.4399;2.6025,.5369,-.8667;2.2165,-1.7476,-.158;-.8732,-.3255,.2854;2.424,1.9474,-1.0725;2.7207,-2.698,.7934;-1.9041,.7111,-.1949;1.6909,2.2096,-2.3664;1.609,-3.4969,1.4293;-.7191,-.1833,1.3603;1.9049,2.3963,-.2217;3.4276,2.3712,-1.1008;3.388,-3.3403,.2197;3.3137,-2.1857,1.5535;1.642,3.2845,-2.5421;2.2088,1.7562,-3.2108;.6723,1.8276,-2.3417;2.0397,-4.2632,2.0747;.9686,-2.8662,2.0449;.9928,-3.9918,.6804; 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0.4206671 0.2615666 0.2088522 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= 457 457 457 457 457 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= 444 RedAO= T EigKep= 1.12D-05 NBF= 444 NBsUse= 444 1.00D-06 EigRej= -1.00D+00 NBFU= 444 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= 457 457 457 457 457 MxSgAt= 26 MxSgA2= 26. 1 5.09938840e-01 2.09216710e-01 -1.43839012e-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 17 17 17 17 16 15 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.001942104 -0.016582610 0.000994102 -0.003123052 -0.000008260 -0.018020800 0.007142444 0.014610474 0.003578148 -0.015202405 -0.000665952 0.009858622 0.001570230 0.004522696 0.013288397 0.002478575 -0.001014389 -0.004275429 0.006057347 0.002686598 -0.005960314 0.003088829 -0.005823593 -0.002696303 -0.002057433 0.000258607 -0.005893136 -0.003345690 0.002288802 0.006531025 0.000563576 0.012356530 -0.000681326 0.006561518 -0.008441238 0.005811644 0.002169793 -0.001354839 0.001085857 -0.002373215 0.000564155 -0.003437416 -0.002831288 -0.002150940 0.002074099 0.000085280 -0.000225252 -0.002103768 -0.000869318 -0.001426704 0.001105394 0.001533803 -0.000510959 0.000168679 0.000330230 0.000052992 -0.001665941 0.000247584 0.001337841 -0.000138847 -0.000039271 0.002759159 -0.000006286 0.001576049 -0.001501880 -0.000692025 -0.001373054 -0.001716042 0.001509200 0.001340262 -0.001597026 0.001449928 -0.000884374 0.001507539 0.000203245 -0.000704319 0.000074290 -0.002086750 0.018020800 0.005148722 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -3041.65247084125 -3041.65247190986 -0.000001068611 -3041.65247190042 0.000000009441 -3041.65247192786 -0.000000027442 -3041.65247192878 -0.000000000916 -3041.65247192891 -0.000000000138 -3041.65247192883 0.000000000085 -3041.65247192875 0.000000000081 -3041.65247193 8 3.034472323979e+03 -1.132270662672e+04 3.191332631110e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7549317222 LenY= 7549106082 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) PT15878.400S 2024-08-23T05:21:24.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 Cl Cl Cl Cl S P O O O C C C C C C H H H H H H H H H H H 0.083522 -0.451215 -0.218049 0.157208 -0.171236 -0.273542 0.020215 -0.039327 -0.000476 -0.675984 -0.236766 -0.307047 1.051782 -0.420748 -0.449524 0.233095 0.194793 0.170732 0.167144 0.194624 0.144411 0.156168 0.184174 0.143589 0.179780 0.162678 -0.00000 -101.58450 -101.58353 -101.58254 -101.56430 -88.82475 -77.22278 -19.19338 -19.17397 -19.17228 -10.38330 -10.33882 -10.25028 -10.24856 -10.17612 -10.17381 -9.49917 -9.49834 -9.49724 -9.47925 -7.91274 -7.26462 -7.26370 -7.26269 -7.25342 -7.25323 -7.25259 -7.25247 -7.25143 -7.25136 -7.24410 -7.23385 -7.23359 -6.70290 -5.87712 -5.86934 -5.86924 -4.86549 -4.86450 -4.86329 -1.13005 -1.08256 -1.05874 -0.96284 -0.87202 -0.85589 -0.85288 -0.80312 -0.77503 -0.75525 -0.73567 -0.67521 -0.64746 -0.63194 -0.59997 -0.56605 -0.54641 -0.52759 -0.51683 -0.50227 -0.48993 -0.48358 -0.47066 -0.46352 -0.44893 -0.43870 -0.41772 -0.41457 -0.40276 -0.39561 -0.38592 -0.37545 -0.36881 -0.36474 -0.35755 -0.35203 -0.35073 -0.34716 -0.33743 -0.33703 -0.33162 -0.32483 -0.32291 -0.31665 -0.26664 -0.26482 -0.05918 -0.04266 -0.02301 -0.00514 0.00197 0.00663 0.01241 0.01611 0.02123 0.02651 0.02992 0.03110 0.03497 0.04585 0.04741 0.05079 0.05756 0.06164 0.06696 0.07131 0.07261 0.07397 0.07894 0.08249 0.08552 0.08737 0.09236 0.09653 0.09928 0.10075 0.10838 0.11239 0.11476 0.11684 0.11896 0.12156 0.12623 0.13053 0.13204 0.13902 0.14383 0.14732 0.14955 0.15269 0.15692 0.16090 0.16745 0.17056 0.17132 0.17667 0.18297 0.18414 0.19290 0.19313 0.19768 0.20114 0.20632 0.21314 0.21529 0.22355 0.22797 0.23030 0.23819 0.24571 0.24761 0.25687 0.26101 0.26821 0.27263 0.28212 0.28442 0.28778 0.29170 0.30714 0.31134 0.31382 0.31900 0.33087 0.33444 0.34416 0.34725 0.35206 0.35773 0.36700 0.37278 0.37873 0.38342 0.39522 0.40273 0.40573 0.40842 0.41290 0.42353 0.42753 0.43511 0.43844 0.44599 0.45141 0.45556 0.46299 0.47248 0.48160 0.48520 0.49254 0.50313 0.51030 0.51469 0.52177 0.52720 0.53566 0.53824 0.54295 0.54679 0.55965 0.56229 0.57319 0.58621 0.60156 0.60804 0.62547 0.63448 0.64148 0.65188 0.65957 0.67513 0.68276 0.68725 0.69131 0.69443 0.70904 0.71203 0.72322 0.74730 0.75430 0.76922 0.78280 0.79091 0.81056 0.82435 0.83135 0.84142 0.84761 0.85262 0.85423 0.86294 0.87286 0.87833 0.88110 0.88589 0.89584 0.90559 0.90916 0.91300 0.92802 0.94250 0.94731 0.95869 0.95899 0.96825 0.98085 0.99354 1.00369 1.01358 1.02178 1.03317 1.05098 1.06003 1.06911 1.08124 1.09659 1.10620 1.12709 1.13869 1.16731 1.18219 1.18545 1.20863 1.21442 1.22722 1.24420 1.25304 1.25655 1.27137 1.27816 1.29586 1.31115 1.32279 1.34139 1.38114 1.40100 1.42719 1.44517 1.45081 1.46817 1.49661 1.51228 1.52845 1.53883 1.55403 1.56618 1.56919 1.57668 1.59440 1.59657 1.60829 1.62227 1.63346 1.63816 1.64586 1.65832 1.66840 1.69062 1.70251 1.73270 1.73375 1.75190 1.76614 1.77026 1.78847 1.79528 1.80931 1.81374 1.82380 1.84298 1.86133 1.87508 1.90232 1.91675 1.93799 1.96801 1.98577 1.99322 2.02320 2.06149 2.08004 2.09085 2.09873 2.10948 2.16855 2.17458 2.25048 2.26860 2.27690 2.28174 2.28700 2.29631 2.30558 2.31167 2.32214 2.34487 2.36810 2.39851 2.44276 2.45579 2.46072 2.48059 2.48597 2.48876 2.49344 2.51222 2.51404 2.53816 2.56630 2.57193 2.58432 2.59189 2.60686 2.62262 2.63338 2.65013 2.66177 2.69458 2.74438 2.76727 2.77394 2.79141 2.81408 2.83621 2.84017 2.85237 2.86130 2.88225 2.90130 2.93219 2.94637 2.96936 2.98877 3.00336 3.02819 3.05207 3.08557 3.09530 3.12199 3.23718 3.25955 3.28820 3.34746 3.41344 3.44733 3.76798 3.79738 3.79948 3.80781 3.80829 3.81840 3.82326 3.94575 3.97688 4.04261 4.20909 4.21778 5.04683 5.06315 5.08076 5.08740 5.12110 5.18404 5.41385 5.49346 5.53196 7.21978 7.98940 9.73843 9.76236 9.78782 9.87224 13.94465 14.00912 14.03612 17.37173 17.38393 17.48329 23.39468 23.67842 23.82494 23.83038 23.96199 23.97193 25.88172 25.89365 25.92073 25.95154 25.97604 26.02839 26.08749 26.19297 26.42919 26.49044 26.64831 26.81034 49.88801 49.89258 49.89970 163.33491 189.19127 215.72836 215.75736 215.78924 215.90075 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 Cl Cl Cl Cl S P O O O C C C C C C H H H H H H H H H H H 0.112285 -0.418787 -0.232774 0.205029 -0.139498 -0.306415 0.007749 -0.049466 -0.006470 -0.727516 -0.236035 -0.285524 1.005739 -0.423301 -0.462634 0.238126 0.196989 0.174311 0.170315 0.194798 0.146600 0.157086 0.189840 0.144774 0.181320 0.163458 -0.00000 5.23578592e-01 2.28273190e-01 -1.94440990e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3308 0.5802 -0.4942 1.5336 -128.6587 -122.2951 -137.7042 -5.7586 -3.2083 -1.0366 0.8940 7.2576 -8.1515 -5.7586 -3.2083 -1.0366 33.1140 30.6965 -19.4666 10.9400 -30.0257 -13.2018 -17.2553 -2.0280 -4.5134 5.2006 -3744.7232 -2174.4479 -992.6645 -68.6475 -60.1953 18.2984 12.5588 -20.0341 -3.9040 -990.8372 -829.9437 -545.2306 -0.3098 -23.3664 -3.1717 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -3041.6524719 5.69E-9 1.252E-5 -1.7817534,5.6511105,-3.8693571,-1.551275,-1.9580168,-5.1454199 C01 [X(C6H11Cl4O3P1S1)] 0.5718352 -0.1137125 -0.1553205 -0.000004742 -0.000009083 -0.000003821 -0.000002433 0.000001371 0.000000561 0.000005883 0.000024271 0.000003450 0.000009654 0.000006845 -0.000011000 -0.000002768 -0.000006561 -0.000022338 0.000022354 -0.000007811 0.000031945 -0.000030020 -0.000012384 0.000012486 -0.000020105 0.000006460 -0.000014813 -0.000000268 0.000009108 0.000013449 0.000060641 0.000004462 -0.000005514 0.000009982 -0.000005068 -0.000000584 -0.000014260 -0.000001383 -0.000011427 -0.000041838 0.000000463 -0.000011274 0.000014167 -0.000014804 0.000010485 0.000001635 0.000006988 -0.000002568 -0.000008204 -0.000002789 -0.000000274 0.000000813 0.000000702 -0.000002124 0.000005413 0.000001317 0.000003882 0.000000147 -0.000001451 0.000002714 0.000000262 0.000000286 0.000005224 0.000001253 0.000004796 0.000000483 0.000003630 0.000001322 -0.000002076 -0.000001182 -0.000001865 0.000000205 -0.000002084 -0.000004659 0.000002671 -0.000003979 0.000000504 0.000000287 -0.000003951 -0.000001037 -0.000000029 324.91316099999995 AuxInfo=1/0/N:10;11;12;13;14;15;1;2;3;4;7;8;9;6;5;16;17;18;19;20;21;22;23;24;25;26/rA:26nCl0Cl0Cl0Cl0S0P0O0O0O0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.493,-1.9779,.1015;-2.1973,.5983,-1.9957;-1.2029,2.3981,.103;-3.4461,.6106,.6683;1.885,.2731,2.1039;1.8002,-.2666,.2439;.2943,-.1159,-.4268;2.6315,.5488,-.8386;2.21,-1.7562,-.1277;-.8831,-.2787,.2798;2.4057,1.9766,-1.0643;2.7508,-2.7361,.81;-1.9087,.7686,-.2394;1.6499,2.1756,-2.3622;1.6375,-3.5619,1.4209;-.7485,-.112,1.3501;1.8712,2.3979,-.2092;3.4028,2.4162,-1.0983;3.4213,-3.341,.1995;3.3342,-2.2168,1.573;1.5266,3.2457,-2.5526;2.2,1.7351,-3.1963;.6629,1.7162,-2.3092;2.0686,-4.3411,2.0561;.9853,-2.9383,2.0349;1.0368,-4.0355,.6426; Gaussian 16 GINC-GRINYON ALCAMI Optimization Chlorethoxyfos CONF42 gas EM64L-G16RevC.01 72 C1[X(C6H11Cl4O3PS)] 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 0 324.91316099999995 AuxInfo=1/0/N:10;11;12;13;14;15;1;2;3;4;7;8;9;6;5;16;17;18;19;20;21;22;23;24;25;26/rA:26nCl0Cl0Cl0Cl0S0P0O0O0O0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.493,-1.9779,.1015;-2.1973,.5983,-1.9957;-1.2029,2.3981,.103;-3.4461,.6106,.6683;1.885,.2731,2.1039;1.8002,-.2666,.2439;.2943,-.1159,-.4268;2.6315,.5488,-.8386;2.21,-1.7562,-.1277;-.8831,-.2787,.2798;2.4057,1.9766,-1.0643;2.7508,-2.7361,.81;-1.9087,.7686,-.2394;1.6499,2.1756,-2.3622;1.6375,-3.5619,1.4209;-.7485,-.112,1.3501;1.8712,2.3979,-.2092;3.4028,2.4162,-1.0983;3.4213,-3.341,.1995;3.3342,-2.2168,1.573;1.5266,3.2457,-2.5526;2.2,1.7351,-3.1963;.6629,1.7162,-2.3092;2.0686,-4.3411,2.0561;.9853,-2.9383,2.0349;1.0368,-4.0355,.6426; Optimization Chlorethoxyfos CONF42 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 35 35 35 35 32 31 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 0 1 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 14.2400000 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (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 1 2 3 4 5 6 6 6 7 8 9 10 10 11 11 11 12 12 12 14 14 14 15 15 15 10 13 13 13 6 7 8 9 10 11 12 13 16 14 17 18 15 19 20 21 22 23 24 25 26 1.8141 1.788 1.8085 1.7923 1.9385 1.6555 1.5899 1.5889 1.3828 1.4631 1.4601 1.5551 1.0916 1.515 1.0928 1.0902 1.5147 1.0901 1.0919 1.0939 1.0919 1.09 1.0939 1.0914 1.0913 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 5 5 5 7 7 8 6 6 6 1 1 1 7 7 13 8 8 8 14 14 17 9 9 9 15 15 19 2 2 2 3 3 4 11 11 11 21 21 22 12 12 12 24 24 25 6 6 6 6 6 6 7 8 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 7 8 9 8 9 9 10 11 12 7 13 16 13 16 16 14 17 18 17 18 18 15 19 20 19 20 20 3 4 10 4 10 10 21 22 23 22 23 23 24 25 26 25 26 26 113.7745 119.1838 118.3005 98.8068 103.0156 100.7629 123.8397 121.6573 125.0664 110.2612 112.1054 106.3148 108.1608 112.2122 107.8067 109.7115 109.3298 104.899 112.0678 112.1182 108.4418 110.6506 103.9224 109.1127 112.0536 111.7231 109.0641 109.5619 110.5239 111.7292 108.5632 106.6328 109.707 109.5011 110.4972 110.7778 108.5716 108.5758 108.8637 109.4451 110.7746 110.7024 108.4087 108.777 108.6764 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 5 8 9 5 7 9 5 7 8 6 6 6 6 6 6 6 6 6 1 1 1 7 7 7 16 16 16 8 8 8 17 17 17 18 18 18 9 9 9 19 19 19 20 20 20 6 6 6 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 10 10 10 11 11 11 12 12 12 1 13 16 14 17 18 15 19 20 2 3 4 2 3 4 2 3 4 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 -31.9769 -159.3812 97.3353 -59.8833 63.7442 168.8993 -5.0665 -131.5367 126.6986 -94.9726 142.1223 23.3335 -105.3999 17.8716 133.9901 91.8361 -147.7113 -31.4769 -63.846 176.4688 59.0864 57.9303 -61.7549 -179.1373 179.4798 59.7946 -57.5878 -177.2038 -57.6595 63.0723 61.1515 -179.3042 -58.5724 -61.0725 58.4718 179.2036 175.4356 -65.0848 55.5454 59.9612 179.4407 -59.929 -62.7738 56.7057 177.336 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00154 0.00269 0.00287 0.00514 0.00582 0.00725 0.00891 0.01135 0.02176 0.04359 0.04385 0.04429 0.04494 0.04524 0.04598 0.05033 0.06107 0.06422 0.07289 0.08153 0.08875 0.09487 0.09586 0.11249 0.11938 0.12373 0.12453 0.12510 0.12612 0.12656 0.13367 0.13489 0.14584 0.15391 0.16075 0.16420 0.16673 0.16689 0.16957 0.17656 0.18222 0.18778 0.19491 0.20886 0.24025 0.24491 0.26003 0.27704 0.27965 0.28304 0.28553 0.28969 0.29290 0.30738 0.31342 0.32054 0.33258 0.33423 0.33479 0.33552 0.33646 0.33829 0.33989 0.34184 0.34485 0.34897 0.35111 0.35307 0.39473 0.42514 0.43365 0.47241 Angle between quadratic step and forces= 71.21 degrees. 1 2 0.00042957 0.00000014 0.00000007 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 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 3.42811 3.37874 3.41752 3.38697 3.66328 3.12835 3.00449 3.00264 2.61305 2.76482 2.75921 2.93873 2.06280 2.86294 2.06515 2.06018 2.86246 2.05990 2.06331 2.06723 2.06346 2.05971 2.06714 2.06245 2.06227 1.98574 2.08015 2.06473 1.72450 1.79796 1.75864 2.16141 2.12332 2.18282 1.92442 1.95661 1.85554 1.88776 1.95847 1.88158 1.91483 1.90817 1.83083 1.95595 1.95683 1.89267 1.93122 1.81379 1.90438 1.95570 1.94994 1.90353 1.91222 1.92901 1.95004 1.89479 1.86109 1.91475 1.91116 1.92854 1.93344 1.89493 1.89501 1.90003 1.91018 1.93338 1.93212 1.89209 1.89852 1.89676 -0.55810 -2.78173 1.69882 -1.04516 1.11255 2.94785 -0.08843 -2.29575 2.21131 -1.65758 2.48050 0.40725 -1.83958 0.31192 2.33857 1.60284 -2.57805 -0.54938 -1.11432 3.07996 1.03125 1.01107 -1.07783 -3.12654 3.13251 1.04361 -1.00510 -3.09279 -1.00635 1.10082 1.06729 -3.12945 -1.02228 -1.06592 1.02053 3.12769 3.06193 -1.13594 0.96945 1.04652 3.13183 -1.04596 -1.09561 0.98970 3.09510 0.00001 -0.00000 0.00002 -0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00004 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00000 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 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00016 -0.00004 0.00018 -0.00012 -0.00011 0.00008 -0.00000 -0.00006 -0.00018 -0.00005 -0.00006 0.00017 -0.00000 -0.00004 -0.00000 0.00001 -0.00002 0.00000 0.00002 0.00002 0.00000 0.00002 0.00001 0.00000 0.00001 -0.00001 0.00008 0.00005 -0.00009 -0.00003 -0.00004 0.00013 0.00003 0.00009 -0.00001 -0.00009 -0.00008 0.00006 0.00014 -0.00002 -0.00012 0.00003 0.00009 -0.00005 0.00007 -0.00001 -0.00002 0.00004 0.00001 0.00002 -0.00002 -0.00003 -0.00001 0.00001 0.00001 -0.00002 -0.00004 0.00005 0.00002 0.00006 -0.00006 -0.00000 -0.00003 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00018 0.00015 0.00022 0.00053 0.00050 0.00044 0.00002 0.00001 0.00013 0.00012 0.00020 0.00010 -0.00065 -0.00078 -0.00073 0.00037 0.00040 0.00040 -0.00004 -0.00001 0.00002 -0.00007 -0.00004 -0.00001 0.00012 0.00015 0.00018 -0.00051 -0.00046 -0.00044 -0.00043 -0.00039 -0.00037 -0.00043 -0.00038 -0.00037 -0.00001 0.00001 -0.00001 -0.00007 -0.00004 -0.00006 -0.00003 -0.00000 -0.00002 0.00016 -0.00004 0.00018 -0.00012 -0.00011 0.00008 -0.00000 -0.00006 -0.00018 -0.00005 -0.00006 0.00017 -0.00000 -0.00004 -0.00000 0.00001 -0.00002 0.00000 0.00002 0.00002 0.00000 0.00002 0.00001 0.00000 0.00001 -0.00001 0.00008 0.00005 -0.00009 -0.00003 -0.00004 0.00013 0.00003 0.00009 -0.00001 -0.00009 -0.00008 0.00006 0.00014 -0.00002 -0.00012 0.00003 0.00009 -0.00005 0.00007 -0.00001 -0.00002 0.00004 0.00001 0.00002 -0.00002 -0.00003 -0.00001 0.00001 0.00001 -0.00002 -0.00004 0.00005 0.00002 0.00006 -0.00006 -0.00000 -0.00003 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00018 0.00015 0.00022 0.00053 0.00050 0.00044 0.00002 0.00001 0.00013 0.00012 0.00020 0.00010 -0.00065 -0.00078 -0.00073 0.00037 0.00040 0.00040 -0.00004 -0.00001 0.00002 -0.00007 -0.00004 -0.00001 0.00012 0.00015 0.00018 -0.00051 -0.00046 -0.00044 -0.00043 -0.00039 -0.00037 -0.00043 -0.00038 -0.00037 -0.00001 0.00001 -0.00001 -0.00007 -0.00004 -0.00006 -0.00003 -0.00000 -0.00002 3.42827 3.37870 3.41770 3.38685 3.66317 3.12844 3.00449 3.00257 2.61287 2.76477 2.75915 2.93891 2.06280 2.86290 2.06515 2.06019 2.86244 2.05990 2.06333 2.06724 2.06346 2.05974 2.06715 2.06246 2.06227 1.98573 2.08023 2.06478 1.72441 1.79793 1.75860 2.16154 2.12335 2.18291 1.92442 1.95651 1.85546 1.88782 1.95861 1.88156 1.91471 1.90820 1.83092 1.95590 1.95690 1.89265 1.93120 1.81383 1.90438 1.95572 1.94992 1.90350 1.91221 1.92902 1.95005 1.89476 1.86105 1.91480 1.91118 1.92860 1.93338 1.89493 1.89497 1.90004 1.91018 1.93339 1.93213 1.89210 1.89850 1.89674 -0.55792 -2.78158 1.69904 -1.04463 1.11304 2.94829 -0.08841 -2.29573 2.21143 -1.65746 2.48070 0.40735 -1.84023 0.31114 2.33784 1.60321 -2.57765 -0.54898 -1.11436 3.07995 1.03127 1.01101 -1.07786 -3.12655 3.13263 1.04377 -1.00492 -3.09330 -1.00681 1.10038 1.06686 -3.12983 -1.02265 -1.06635 1.02014 3.12733 3.06191 -1.13594 0.96945 1.04645 3.13179 -1.04602 -1.09564 0.98970 3.09508 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000042 0.000007 0.001879 0.000430 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.867403e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 459 A 444 A 444 724 459 85 85 2055.2870619552 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 -0.0378622566 0.000000 3.395708 0.000000 4.385603 2.938136 0.000000 3.291789 2.942136 2.923473 0.000000 4.526272 5.794581 4.249031 5.531281 0.000000 3.714057 4.663113 4.017446 5.336083 1.938526 0.000000 2.634442 3.029798 2.973684 3.964518 3.014275 1.655453 0.000000 4.927455 4.965823 4.360013 6.261964 3.048183 1.589909 2.464605 0.000000 3.716758 5.334618 5.381422 6.182792 3.033671 1.588926 2.539690 2.448678 0.000000 1.814079 2.770183 2.701658 2.740530 3.360689 2.683663 1.382768 3.780019 3.452054 0.000000 5.674235 4.894403 3.816060 6.253901 3.634590 2.666483 3.040275 1.463080 3.853479 4.208259 0.000000 4.368859 6.593514 6.518619 7.044297 3.388093 2.705997 3.798634 3.677353 1.460111 4.418782 5.083512 0.000000 2.798656 1.787953 1.808473 1.792306 4.486500 3.880984 2.381363 4.584921 4.832350 1.555112 4.555644 5.924199 0.000000 5.761832 4.174172 3.776978 6.132090 4.860036 3.574701 3.291569 2.435377 4.556881 4.406792 1.515002 5.949713 4.376043 0.000000 3.748356 6.609560 6.732487 6.619577 3.903130 3.502902 4.134337 4.794902 2.446708 4.293601 6.118913 1.514747 5.838321 6.872391 0.000000 2.365376 3.714547 2.839418 2.874700 2.766161 2.782776 2.060302 4.080670 3.693275 1.091589 4.487818 4.407182 2.155964 4.976587 4.195228 0.000000 5.528268 4.794046 3.089931 5.677859 3.140909 2.703717 2.975457 2.096035 4.168657 3.871652 1.092829 5.307614 4.116209 2.175676 6.183090 3.948895 0.000000 6.687002 5.955764 4.759826 7.299872 4.141331 3.401063 4.065137 2.036998 4.446727 5.246970 1.090199 5.532921 5.627094 2.174286 6.723080 5.442391 1.771041 0.000000 5.100834 7.204627 7.370955 7.937031 4.364504 3.475889 4.535633 4.102722 2.021395 5.283249 5.559336 1.090052 6.744761 6.335031 2.173154 5.398001 5.958636 5.901731 0.000000 5.052166 7.159490 6.636584 7.401702 2.929485 2.814735 4.201672 3.736076 2.089991 4.818165 5.040084 1.091855 6.299710 6.133121 2.170456 4.598779 5.158727 5.348425 1.777032 0.000000 6.591471 4.602857 3.901365 6.484227 5.535988 4.497962 4.163894 3.381101 5.600534 5.123506 2.144391 6.970496 4.825742 1.093929 7.883127 5.628574 2.515718 2.514556 7.385729 7.080043 0.000000 6.188648 4.697905 4.785902 6.933809 5.507083 4.000178 3.837704 2.674330 4.648139 5.063984 2.155478 6.028688 5.153519 1.091935 7.049268 5.724936 3.077331 2.512353 6.228131 6.296798 1.774788 0.000000 4.909765 3.086940 3.124895 5.193438 4.801135 3.426885 2.652568 2.720467 4.382951 3.615632 2.157498 5.823408 3.434428 1.089953 6.536190 4.327225 2.516813 3.076162 6.283175 6.138075 1.773227 1.774801 0.000000 4.700079 7.682020 7.741764 7.540376 4.618096 4.467388 5.212040 5.710321 3.386873 5.326481 7.054394 2.143421 6.870120 7.884391 1.093883 5.130334 7.112316 7.575742 2.505424 2.519458 8.893462 8.032745 7.597597 0.000000 3.286744 6.235600 6.082633 5.839494 3.335785 3.318116 3.808349 4.809102 2.752138 3.693944 5.981594 2.158327 5.223964 6.777022 1.091404 3.385773 5.856313 6.658265 3.076557 2.500263 7.718830 7.119098 6.374967 1.772505 0.000000 3.305559 6.236399 6.833685 6.456255 4.628022 3.866035 4.130144 5.074758 2.676790 4.234551 6.397901 2.157350 5.703883 6.926903 1.091305 4.368313 6.542975 7.088944 2.522803 3.074257 7.966495 7.027773 6.475768 1.776524 1.773390 0.000000 C6H11Cl4O3PS 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 0 324.91316099999995 AuxInfo=1/0/N:10;11;12;13;14;15;1;2;3;4;7;8;9;6;5;16;17;18;19;20;21;22;23;24;25;26/rA:26nCl0Cl0Cl0Cl0S0P0O0O0O0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5421,-2.3556,-.7351;-2.6505,.1859,-1.5261;-2.0789,1.3039,1.1302;-3.2255,-1.3755,.9003;1.9443,.2527,2.0038;1.713,.4771,.0922;.1761,.1613,-.4357;1.8981,1.9211,-.5469;2.613,-.3967,-.8831;-.6607,-.7739,.1451;1.0658,3.0534,-.1397;3.6861,-1.2911,-.4583;-2.1075,-.204,.1322;.0489,3.3551,-1.2215;3.1588,-2.6954,-.2474;-.3922,-.9797,1.183;.5912,2.8274,.8184;1.7651,3.8767,.0075;4.4065,-1.2428,-1.2749;4.1466,-.892,.4477;-.5384,4.2328,-.936;.5495,3.5648,-2.169;-.6295,2.5134,-1.36;3.9907,-3.3648,-.0094;2.4477,-2.7217,.5801;2.6611,-3.0599,-1.1476; 0.4206671 0.2615666 0.2088522 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= 444 RedAO= T EigKep= 1.12D-05 NBF= 444 NBsUse= 444 1.00D-06 EigRej= -1.00D+00 NBFU= 444 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= 457 457 457 457 457 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 1 1 -3041.65247192889 -3041.65247193 1 3.034472323513e+03 -1.132270663053e+04 3.191332635385e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7549317222 LenY= 7549106082 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. 8001 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=4928463934. 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= 98790 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 7549747200 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= 3.77D-14 1.23D-09 XBig12= 1.59D+02 3.67D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 3.77D-14 1.23D-09 XBig12= 4.29D+01 7.29D-01. 78 vectors produced by pass 2 Test12= 3.77D-14 1.23D-09 XBig12= 8.15D-01 7.31D-02. 78 vectors produced by pass 3 Test12= 3.77D-14 1.23D-09 XBig12= 4.90D-03 5.03D-03. 78 vectors produced by pass 4 Test12= 3.77D-14 1.23D-09 XBig12= 2.94D-05 5.04D-04. 72 vectors produced by pass 5 Test12= 3.77D-14 1.23D-09 XBig12= 6.71D-08 2.30D-05. 29 vectors produced by pass 6 Test12= 3.77D-14 1.23D-09 XBig12= 9.83D-11 8.73D-07. 3 vectors produced by pass 7 Test12= 3.77D-14 1.23D-09 XBig12= 1.24D-13 4.01D-08. 1 vectors produced by pass 8 Test12= 3.77D-14 1.23D-09 XBig12= 1.85D-16 1.80D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 495 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 174.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 176.231 -2.952 185.383 3.076 1.739 161.865 227.586 3.160 263.197 3.135 4.421 277.688 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT8008.300S 2024-08-23T05:38:33.000 -101.58450 -101.58353 -101.58254 -101.56430 -88.82475 -77.22278 -19.19338 -19.17397 -19.17228 -10.38330 -10.33882 -10.25028 -10.24856 -10.17612 -10.17381 -9.49917 -9.49834 -9.49724 -9.47925 -7.91274 -7.26462 -7.26370 -7.26269 -7.25342 -7.25323 -7.25259 -7.25247 -7.25143 -7.25136 -7.24410 -7.23385 -7.23359 -6.70290 -5.87712 -5.86934 -5.86924 -4.86549 -4.86450 -4.86329 -1.13005 -1.08256 -1.05874 -0.96284 -0.87202 -0.85589 -0.85288 -0.80312 -0.77503 -0.75525 -0.73567 -0.67521 -0.64746 -0.63194 -0.59997 -0.56605 -0.54641 -0.52759 -0.51683 -0.50227 -0.48993 -0.48358 -0.47066 -0.46352 -0.44893 -0.43870 -0.41772 -0.41457 -0.40276 -0.39561 -0.38592 -0.37545 -0.36881 -0.36474 -0.35755 -0.35203 -0.35073 -0.34716 -0.33743 -0.33703 -0.33162 -0.32483 -0.32291 -0.31665 -0.26664 -0.26482 -0.05918 -0.04266 -0.02301 -0.00514 0.00197 0.00663 0.01241 0.01611 0.02123 0.02651 0.02992 0.03110 0.03497 0.04585 0.04741 0.05079 0.05756 0.06164 0.06696 0.07131 0.07261 0.07397 0.07894 0.08249 0.08552 0.08737 0.09236 0.09653 0.09928 0.10075 0.10838 0.11239 0.11476 0.11684 0.11896 0.12156 0.12623 0.13053 0.13204 0.13902 0.14383 0.14732 0.14955 0.15269 0.15692 0.16090 0.16745 0.17056 0.17132 0.17667 0.18297 0.18414 0.19290 0.19313 0.19768 0.20114 0.20632 0.21314 0.21529 0.22355 0.22797 0.23030 0.23819 0.24571 0.24761 0.25687 0.26101 0.26821 0.27263 0.28212 0.28442 0.28778 0.29170 0.30714 0.31134 0.31382 0.31900 0.33087 0.33444 0.34416 0.34725 0.35206 0.35773 0.36700 0.37278 0.37873 0.38342 0.39522 0.40273 0.40573 0.40842 0.41290 0.42353 0.42753 0.43511 0.43844 0.44599 0.45141 0.45556 0.46299 0.47248 0.48160 0.48520 0.49254 0.50313 0.51030 0.51469 0.52177 0.52720 0.53566 0.53824 0.54295 0.54679 0.55965 0.56229 0.57319 0.58621 0.60156 0.60804 0.62547 0.63448 0.64148 0.65188 0.65957 0.67513 0.68276 0.68725 0.69131 0.69443 0.70904 0.71203 0.72322 0.74730 0.75430 0.76922 0.78280 0.79091 0.81056 0.82435 0.83135 0.84142 0.84761 0.85262 0.85423 0.86294 0.87286 0.87833 0.88110 0.88589 0.89584 0.90559 0.90916 0.91300 0.92802 0.94250 0.94731 0.95869 0.95899 0.96825 0.98085 0.99354 1.00369 1.01358 1.02178 1.03317 1.05098 1.06003 1.06911 1.08124 1.09659 1.10620 1.12709 1.13869 1.16731 1.18219 1.18545 1.20863 1.21442 1.22722 1.24420 1.25304 1.25655 1.27137 1.27816 1.29586 1.31115 1.32279 1.34139 1.38114 1.40100 1.42719 1.44517 1.45081 1.46817 1.49661 1.51228 1.52845 1.53883 1.55403 1.56618 1.56919 1.57668 1.59440 1.59657 1.60829 1.62227 1.63346 1.63816 1.64586 1.65832 1.66840 1.69062 1.70251 1.73270 1.73375 1.75190 1.76614 1.77026 1.78847 1.79528 1.80931 1.81374 1.82380 1.84298 1.86133 1.87508 1.90232 1.91675 1.93799 1.96801 1.98577 1.99322 2.02320 2.06149 2.08004 2.09085 2.09873 2.10948 2.16855 2.17458 2.25048 2.26860 2.27690 2.28174 2.28700 2.29631 2.30558 2.31167 2.32214 2.34487 2.36810 2.39851 2.44276 2.45579 2.46072 2.48059 2.48597 2.48876 2.49344 2.51222 2.51404 2.53816 2.56630 2.57193 2.58432 2.59189 2.60686 2.62262 2.63338 2.65013 2.66177 2.69458 2.74438 2.76727 2.77394 2.79141 2.81408 2.83621 2.84017 2.85237 2.86130 2.88225 2.90130 2.93219 2.94637 2.96936 2.98877 3.00336 3.02819 3.05207 3.08557 3.09530 3.12199 3.23718 3.25955 3.28820 3.34746 3.41344 3.44733 3.76798 3.79738 3.79948 3.80781 3.80829 3.81840 3.82326 3.94575 3.97688 4.04261 4.20909 4.21778 5.04683 5.06315 5.08076 5.08740 5.12110 5.18404 5.41385 5.49346 5.53196 7.21978 7.98940 9.73843 9.76236 9.78782 9.87224 13.94465 14.00912 14.03612 17.37173 17.38393 17.48329 23.39468 23.67842 23.82494 23.83038 23.96199 23.97193 25.88172 25.89365 25.92073 25.95154 25.97604 26.02839 26.08749 26.19297 26.42919 26.49044 26.64831 26.81034 49.88801 49.89258 49.89970 163.33491 189.19127 215.72836 215.75736 215.78924 215.90075 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 Cl Cl Cl Cl S P O O O C C C C C C H H H H H H H H H H H 0.112285 -0.418787 -0.232774 0.205029 -0.139498 -0.306415 0.007749 -0.049466 -0.006470 -0.727515 -0.236035 -0.285524 1.005739 -0.423301 -0.462634 0.238126 0.196989 0.174311 0.170315 0.194798 0.146600 0.157086 0.189840 0.144774 0.181320 0.163458 -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 Cl Cl Cl Cl S P O O O C C C C C C 0.112285 -0.418787 -0.232774 0.205029 -0.139498 -0.306415 0.007749 -0.049466 -0.006470 -0.489390 0.135266 0.079589 1.005739 0.070225 0.026918 -0.00000 5.23578700e-01 2.28273181e-01 -1.94441872e-01 1.76230906e+02 -2.95193928e+00 1.85383062e+02 3.07580955e+00 1.73891660e+00 1.61865046e+02 -3.8894 -3.1166 -0.0018 -0.0010 0.0027 3.8889 21.3826 39.2207 50.4127 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 21.3658 39.2174 50.4055 52.4454 59.3226 70.0888 92.9535 115.9312 141.5301 149.3483 170.2678 176.1956 202.3110 218.5256 242.7335 253.5753 261.5431 280.8337 296.4274 313.5194 359.1774 379.7608 393.5132 410.3777 440.3999 450.6440 484.5327 590.5185 620.2803 710.8610 747.2717 775.5807 798.3287 807.6445 815.1523 829.5427 861.9438 958.1784 964.8051 1015.6199 1027.7803 1056.2187 1112.4510 1114.1244 1126.0738 1180.6849 1190.6688 1300.3523 1317.9443 1319.9985 1365.4471 1396.3080 1397.6920 1424.9938 1425.4228 1482.7942 1483.0049 1495.4045 1503.0568 1507.7478 1520.8833 3035.7378 3037.4083 3055.1144 3061.9324 3083.3803 3101.3521 3103.9484 3107.1740 3108.0407 3129.9288 3136.7869 8.8889 3.3010 5.0998 12.8452 3.9831 4.1058 3.0421 9.7972 3.4697 5.2502 24.9013 3.8268 6.1247 3.0411 3.3140 1.5206 3.5075 2.5280 8.5707 16.8496 7.0639 7.4951 10.0064 5.7412 8.1796 3.7495 7.3923 9.2572 7.8975 10.3780 13.9974 3.9386 6.4211 1.9561 1.2048 1.7017 12.0518 2.6177 3.0927 8.1844 5.0198 6.4863 2.3764 2.0051 4.5869 1.6180 1.6537 1.1248 1.1001 1.0965 1.1912 1.2108 1.2074 1.2751 1.2752 1.0384 1.0393 1.0490 1.0479 1.0814 1.0802 1.0361 1.0376 1.0616 1.0606 1.0863 1.1006 1.1022 1.1020 1.1044 1.1067 1.1027 0.0024 0.0030 0.0076 0.0208 0.0083 0.0119 0.0155 0.0776 0.0409 0.0690 0.4253 0.0700 0.1477 0.0856 0.1150 0.0576 0.1414 0.1175 0.4437 0.9758 0.5369 0.6369 0.9129 0.5697 0.9347 0.4486 1.0225 1.9019 1.7903 3.0898 4.6053 1.3959 2.4112 0.7518 0.4717 0.6899 5.2754 1.4160 1.6962 4.9740 3.1242 4.2634 1.7327 1.4664 3.4269 1.3289 1.3813 1.1206 1.1259 1.1256 1.3085 1.3909 1.3897 1.5256 1.5265 1.3452 1.3467 1.3821 1.3948 1.4485 1.4721 5.6260 5.6399 5.8381 5.8586 6.0851 6.2370 6.2568 6.2684 6.2856 6.3877 6.3927 0.2253 1.3473 0.3045 0.6394 0.9707 1.4184 0.4260 0.9592 1.7053 0.9278 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0.161117 0.370987 16 0.141673e+01 0.151286 0.348349 17 0.139480e+01 0.144513 0.332752 18 0.134751e+01 0.129533 0.298261 19 0.131440e+01 0.118728 0.273382 20 0.128248e+01 0.108050 0.248795 21 0.121463e+01 0.084444 0.194440 22 0.119047e+01 0.075719 0.174349 23 0.117609e+01 0.070440 0.162193 24 0.116012e+01 0.064503 0.148524 25 0.113560e+01 0.055224 0.127158 26 0.112822e+01 0.052393 0.120639 27 0.110681e+01 0.044072 0.101480 28 0.106142e+01 0.025887 0.059606 29 0.105277e+01 0.022333 0.051423 0.100000e+01 0.000000 0.000000 0.239808e+09 8.379863 19.295348 0.572517e+07 6.757788 15.560382 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3308 0.5802 -0.4942 1.5336 -128.6587 -122.2951 -137.7042 -5.7586 -3.2083 -1.0366 0.8940 7.2576 -8.1515 -5.7586 -3.2083 -1.0366 33.1140 30.6965 -19.4666 10.9400 -30.0256 -13.2018 -17.2553 -2.0280 -4.5134 5.2006 -3744.7233 -2174.4479 -992.6646 -68.6475 -60.1954 18.2984 12.5588 -20.0341 -3.9040 -990.8372 -829.9437 -545.2306 -0.3098 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -3041.6524719 2.005E-9 1.252E-5 0.1784546 0.1975073 -3041.4549646 -3041.4540204 -3041.5241982 -1.7817534,5.6511106,-3.8693572,-1.5512752,-1.9580187,-5.1454182 C01 [X(C6H11Cl4O3P1S1)] 0.5718353 -0.1137129 -0.1553213 -0.2574003 -0.1050814 -0.016951 -0.2567317 -0.6591436 0.0210123 -0.0238245 -0.0223024 -0.0640101 -0.1404453 -0.0163505 -0.0712791 -0.005999 -0.1025944 -0.0537137 -0.0789895 -0.0687662 -0.6735179 -0.2665152 -0.1995039 -0.0548082 -0.2759972 -0.6025841 -0.0984916 -0.0627955 -0.059466 -0.1487385 -0.5939216 -0.0617534 0.2676198 -0.0313761 -0.1002375 0.0395991 0.2793322 0.0504685 -0.2810622 -0.4685784 -0.0146928 -0.0317128 0.0086336 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0.000000507 0.000000290 -0.000003948 -0.000001034 -0.000000023 324.91316099999995 AuxInfo=1/0/N:10;11;12;13;14;15;1;2;3;4;7;8;9;6;5;16;17;18;19;20;21;22;23;24;25;26/rA:26nCl0Cl0Cl0Cl0S0P0O0O0O0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.493,-1.9779,.1015;-2.1973,.5983,-1.9957;-1.2029,2.3981,.103;-3.4461,.6106,.6683;1.885,.2731,2.1039;1.8002,-.2666,.2439;.2943,-.1159,-.4268;2.6315,.5488,-.8386;2.21,-1.7562,-.1277;-.8831,-.2787,.2798;2.4057,1.9766,-1.0643;2.7508,-2.7361,.81;-1.9087,.7686,-.2394;1.6499,2.1756,-2.3622;1.6375,-3.5619,1.4209;-.7485,-.112,1.3501;1.8712,2.3979,-.2092;3.4028,2.4162,-1.0983;3.4213,-3.341,.1995;3.3342,-2.2168,1.573;1.5266,3.2457,-2.5526;2.2,1.7351,-3.1963;.6629,1.7162,-2.3092;2.0686,-4.3411,2.0561;.9853,-2.9383,2.0349;1.0368,-4.0355,.6426; Gaussian 16 23-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 72 C1[X(C6H11Cl4O3PS)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 324.91316099999995 AuxInfo=1/0/N:10;11;12;13;14;15;1;2;3;4;7;8;9;6;5;16;17;18;19;20;21;22;23;24;25;26/rA:26nCl0Cl0Cl0Cl0S0P0O0O0O0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.493,-1.9779,.1015;-2.1973,.5983,-1.9957;-1.2029,2.3981,.103;-3.4461,.6106,.6683;1.885,.2731,2.1039;1.8002,-.2666,.2439;.2943,-.1159,-.4268;2.6315,.5488,-.8386;2.21,-1.7562,-.1277;-.8831,-.2787,.2798;2.4057,1.9766,-1.0643;2.7508,-2.7361,.81;-1.9087,.7686,-.2394;1.6499,2.1756,-2.3622;1.6375,-3.5619,1.4209;-.7485,-.112,1.3501;1.8712,2.3979,-.2092;3.4028,2.4162,-1.0983;3.4213,-3.341,.1995;3.3342,-2.2168,1.573;1.5266,3.2457,-2.5526;2.2,1.7351,-3.1963;.6629,1.7162,-2.3092;2.0686,-4.3411,2.0561;.9853,-2.9383,2.0349;1.0368,-4.0355,.6426; 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 Chlorethoxyfos CONF42 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 35 35 35 35 32 31 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 0 1 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 14.2400000 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 459 A 444 A 444 724 459 85 85 2055.2870619552 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 -0.0378622566 0.000000 3.395708 0.000000 4.385603 2.938136 0.000000 3.291789 2.942136 2.923473 0.000000 4.526272 5.794581 4.249031 5.531281 0.000000 3.714057 4.663113 4.017446 5.336083 1.938526 0.000000 2.634442 3.029798 2.973684 3.964518 3.014275 1.655453 0.000000 4.927455 4.965823 4.360013 6.261964 3.048183 1.589909 2.464605 0.000000 3.716758 5.334618 5.381422 6.182792 3.033671 1.588926 2.539690 2.448678 0.000000 1.814079 2.770183 2.701658 2.740530 3.360689 2.683663 1.382768 3.780019 3.452054 0.000000 5.674235 4.894403 3.816060 6.253901 3.634590 2.666483 3.040275 1.463080 3.853479 4.208259 0.000000 4.368859 6.593514 6.518619 7.044297 3.388093 2.705997 3.798634 3.677353 1.460111 4.418782 5.083512 0.000000 2.798656 1.787953 1.808473 1.792306 4.486500 3.880984 2.381363 4.584921 4.832350 1.555112 4.555644 5.924199 0.000000 5.761832 4.174172 3.776978 6.132090 4.860036 3.574701 3.291569 2.435377 4.556881 4.406792 1.515002 5.949713 4.376043 0.000000 3.748356 6.609560 6.732487 6.619577 3.903130 3.502902 4.134337 4.794902 2.446708 4.293601 6.118913 1.514747 5.838321 6.872391 0.000000 2.365376 3.714547 2.839418 2.874700 2.766161 2.782776 2.060302 4.080670 3.693275 1.091589 4.487818 4.407182 2.155964 4.976587 4.195228 0.000000 5.528268 4.794046 3.089931 5.677859 3.140909 2.703717 2.975457 2.096035 4.168657 3.871652 1.092829 5.307614 4.116209 2.175676 6.183090 3.948895 0.000000 6.687002 5.955764 4.759826 7.299872 4.141331 3.401063 4.065137 2.036998 4.446727 5.246970 1.090199 5.532921 5.627094 2.174286 6.723080 5.442391 1.771041 0.000000 5.100834 7.204627 7.370955 7.937031 4.364504 3.475889 4.535633 4.102722 2.021395 5.283249 5.559336 1.090052 6.744761 6.335031 2.173154 5.398001 5.958636 5.901731 0.000000 5.052166 7.159490 6.636584 7.401702 2.929485 2.814735 4.201672 3.736076 2.089991 4.818165 5.040084 1.091855 6.299710 6.133121 2.170456 4.598779 5.158727 5.348425 1.777032 0.000000 6.591471 4.602857 3.901365 6.484227 5.535988 4.497962 4.163894 3.381101 5.600534 5.123506 2.144391 6.970496 4.825742 1.093929 7.883127 5.628574 2.515718 2.514556 7.385729 7.080043 0.000000 6.188648 4.697905 4.785902 6.933809 5.507083 4.000178 3.837704 2.674330 4.648139 5.063984 2.155478 6.028688 5.153519 1.091935 7.049268 5.724936 3.077331 2.512353 6.228131 6.296798 1.774788 0.000000 4.909765 3.086940 3.124895 5.193438 4.801135 3.426885 2.652568 2.720467 4.382951 3.615632 2.157498 5.823408 3.434428 1.089953 6.536190 4.327225 2.516813 3.076162 6.283175 6.138075 1.773227 1.774801 0.000000 4.700079 7.682020 7.741764 7.540376 4.618096 4.467388 5.212040 5.710321 3.386873 5.326481 7.054394 2.143421 6.870120 7.884391 1.093883 5.130334 7.112316 7.575742 2.505424 2.519458 8.893462 8.032745 7.597597 0.000000 3.286744 6.235600 6.082633 5.839494 3.335785 3.318116 3.808349 4.809102 2.752138 3.693944 5.981594 2.158327 5.223964 6.777022 1.091404 3.385773 5.856313 6.658265 3.076557 2.500263 7.718830 7.119098 6.374967 1.772505 0.000000 3.305559 6.236399 6.833685 6.456255 4.628022 3.866035 4.130144 5.074758 2.676790 4.234551 6.397901 2.157350 5.703883 6.926903 1.091305 4.368313 6.542975 7.088944 2.522803 3.074257 7.966495 7.027773 6.475768 1.776524 1.773390 0.000000 C6H11Cl4O3PS 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 0 324.91316099999995 AuxInfo=1/0/N:10;11;12;13;14;15;1;2;3;4;7;8;9;6;5;16;17;18;19;20;21;22;23;24;25;26/rA:26nCl0Cl0Cl0Cl0S0P0O0O0O0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5421,-2.3556,-.7351;-2.6505,.1859,-1.5261;-2.0789,1.3039,1.1302;-3.2255,-1.3755,.9003;1.9443,.2527,2.0038;1.713,.4771,.0922;.1761,.1613,-.4357;1.8981,1.9211,-.5469;2.613,-.3967,-.8831;-.6607,-.7739,.1451;1.0658,3.0534,-.1397;3.6861,-1.2911,-.4583;-2.1075,-.204,.1322;.0489,3.3551,-1.2215;3.1588,-2.6954,-.2474;-.3922,-.9797,1.183;.5912,2.8274,.8184;1.7651,3.8767,.0075;4.4065,-1.2428,-1.2749;4.1466,-.892,.4477;-.5384,4.2328,-.936;.5495,3.5648,-2.169;-.6295,2.5134,-1.36;3.9907,-3.3648,-.0094;2.4477,-2.7217,.5801;2.6611,-3.0599,-1.1476; 0.4206671 0.2615666 0.2088522 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= 444 RedAO= T EigKep= 1.12D-05 NBF= 444 NBsUse= 444 1.00D-06 EigRej= -1.00D+00 NBFU= 444 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= 456 456 456 456 456 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 1 1 -3041.65247192881 -3041.65247193 1 3.034472324375e+03 -1.132270662886e+04 3.191332632856e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7549317222 LenY= 7549106082 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. PT92S 2024-08-23T05:38:45.000 -101.58450 -101.58353 -101.58254 -101.56430 -88.82475 -77.22278 -19.19338 -19.17397 -19.17228 -10.38330 -10.33882 -10.25028 -10.24856 -10.17612 -10.17381 -9.49917 -9.49834 -9.49724 -9.47925 -7.91273 -7.26462 -7.26370 -7.26269 -7.25342 -7.25323 -7.25259 -7.25247 -7.25143 -7.25136 -7.24410 -7.23385 -7.23359 -6.70290 -5.87712 -5.86934 -5.86924 -4.86549 -4.86450 -4.86329 -1.13005 -1.08256 -1.05874 -0.96284 -0.87202 -0.85589 -0.85288 -0.80312 -0.77503 -0.75525 -0.73567 -0.67521 -0.64746 -0.63194 -0.59997 -0.56605 -0.54641 -0.52759 -0.51683 -0.50227 -0.48993 -0.48358 -0.47066 -0.46352 -0.44893 -0.43870 -0.41772 -0.41457 -0.40276 -0.39561 -0.38592 -0.37545 -0.36881 -0.36474 -0.35755 -0.35203 -0.35073 -0.34716 -0.33743 -0.33703 -0.33162 -0.32483 -0.32291 -0.31665 -0.26664 -0.26482 -0.05918 -0.04266 -0.02301 -0.00514 0.00197 0.00663 0.01241 0.01611 0.02123 0.02651 0.02992 0.03110 0.03497 0.04585 0.04741 0.05079 0.05756 0.06164 0.06696 0.07131 0.07261 0.07397 0.07894 0.08249 0.08552 0.08737 0.09236 0.09653 0.09928 0.10075 0.10838 0.11239 0.11476 0.11684 0.11896 0.12156 0.12623 0.13053 0.13204 0.13902 0.14383 0.14732 0.14955 0.15269 0.15692 0.16090 0.16745 0.17056 0.17132 0.17667 0.18297 0.18414 0.19290 0.19313 0.19768 0.20114 0.20632 0.21314 0.21529 0.22355 0.22797 0.23030 0.23819 0.24571 0.24761 0.25687 0.26101 0.26821 0.27263 0.28212 0.28442 0.28778 0.29170 0.30714 0.31134 0.31382 0.31900 0.33087 0.33444 0.34416 0.34725 0.35206 0.35773 0.36700 0.37278 0.37873 0.38341 0.39522 0.40273 0.40573 0.40842 0.41290 0.42353 0.42753 0.43511 0.43844 0.44599 0.45141 0.45556 0.46299 0.47248 0.48160 0.48520 0.49254 0.50313 0.51030 0.51469 0.52177 0.52720 0.53566 0.53824 0.54295 0.54679 0.55965 0.56229 0.57319 0.58620 0.60156 0.60804 0.62547 0.63448 0.64148 0.65188 0.65957 0.67513 0.68276 0.68725 0.69131 0.69443 0.70904 0.71203 0.72322 0.74730 0.75430 0.76922 0.78280 0.79091 0.81056 0.82435 0.83135 0.84142 0.84761 0.85262 0.85423 0.86294 0.87286 0.87833 0.88110 0.88589 0.89584 0.90559 0.90916 0.91300 0.92802 0.94250 0.94731 0.95869 0.95899 0.96825 0.98085 0.99354 1.00369 1.01358 1.02178 1.03317 1.05098 1.06003 1.06911 1.08124 1.09659 1.10620 1.12709 1.13869 1.16731 1.18219 1.18545 1.20863 1.21442 1.22722 1.24420 1.25304 1.25655 1.27137 1.27816 1.29586 1.31115 1.32279 1.34139 1.38114 1.40100 1.42719 1.44517 1.45081 1.46817 1.49661 1.51228 1.52845 1.53883 1.55403 1.56618 1.56919 1.57668 1.59440 1.59657 1.60829 1.62227 1.63346 1.63816 1.64586 1.65832 1.66840 1.69062 1.70251 1.73270 1.73375 1.75190 1.76614 1.77026 1.78847 1.79528 1.80931 1.81374 1.82380 1.84298 1.86133 1.87508 1.90232 1.91675 1.93799 1.96801 1.98577 1.99322 2.02320 2.06149 2.08004 2.09085 2.09873 2.10948 2.16855 2.17458 2.25048 2.26860 2.27690 2.28174 2.28700 2.29631 2.30558 2.31167 2.32214 2.34487 2.36810 2.39851 2.44276 2.45579 2.46072 2.48059 2.48597 2.48876 2.49344 2.51222 2.51404 2.53816 2.56630 2.57193 2.58432 2.59189 2.60686 2.62262 2.63338 2.65013 2.66177 2.69458 2.74438 2.76727 2.77394 2.79141 2.81408 2.83621 2.84017 2.85237 2.86130 2.88225 2.90130 2.93219 2.94637 2.96936 2.98877 3.00336 3.02819 3.05207 3.08557 3.09530 3.12199 3.23718 3.25955 3.28820 3.34746 3.41344 3.44733 3.76798 3.79738 3.79948 3.80781 3.80829 3.81840 3.82326 3.94575 3.97688 4.04261 4.20909 4.21778 5.04683 5.06315 5.08076 5.08740 5.12110 5.18404 5.41385 5.49346 5.53196 7.21978 7.98940 9.73843 9.76236 9.78782 9.87224 13.94465 14.00912 14.03612 17.37173 17.38393 17.48329 23.39468 23.67842 23.82494 23.83038 23.96199 23.97193 25.88172 25.89365 25.92073 25.95154 25.97604 26.02839 26.08749 26.19297 26.42919 26.49044 26.64831 26.81034 49.88801 49.89258 49.89970 163.33491 189.19127 215.72836 215.75736 215.78924 215.90075 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 Cl Cl Cl Cl S P O O O C C C C C C H H H H H H H H H H H 0.112285 -0.418787 -0.232774 0.205029 -0.139498 -0.306415 0.007749 -0.049466 -0.006470 -0.727516 -0.236035 -0.285524 1.005739 -0.423301 -0.462634 0.238126 0.196989 0.174311 0.170315 0.194798 0.146600 0.157086 0.189840 0.144774 0.181320 0.163458 -0.00000 1.3308 0.5802 -0.4942 1.5336 -128.6587 -122.2951 -137.7042 -5.7586 -3.2083 -1.0366 0.8940 7.2576 -8.1515 -5.7586 -3.2083 -1.0366 33.1140 30.6965 -19.4666 10.9400 -30.0257 -13.2018 -17.2553 -2.0280 -4.5134 5.2006 -3744.7231 -2174.4478 -992.6645 -68.6475 -60.1953 18.2984 12.5588 -20.0341 -3.9040 -990.8371 -829.9436 -545.2305 -0.3098 -23.3664 -3.1717 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GRINYON ALCAMI 2024-08-23T00:00:00.000 0 Wavefunction Chlorethoxyfos CONF42 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-3041.6524719 RMSD=3.709e-09 Dipole=0.5718351,-0.1137124,-0.1553198 Quadrupole=-1.7817532,5.6511106,-3.8693574,-1.5512744,-1.9580151,-5.1454199 PG=C01[X(C6H11Cl4O3P1S1)] 0 -1.493010198 -1.9778852135 0.1014613536 0 -2.1973473736 0.5982992617 -1.9956825921 0 -1.2029416534 2.398114421 0.1029994507 0 -3.4461084051 0.6105535907 0.6682634021 0 1.8849577963 0.2730914592 2.1038530022 0 1.8002472564 -0.2666323039 0.2439056508 0 0.2942708411 -0.1159381451 -0.4268044223 0 2.631535208 0.5488176823 -0.838597317 0 2.2100472792 -1.7561610456 -0.1276513511 0 -0.8831490897 -0.2787200502 0.2797592973 0 2.4056788332 1.9766345514 -1.0642748929 0 2.7508075107 -2.7361264608 0.8099895673 0 -1.9087463428 0.7686470579 -0.2394174145 0 1.6499461172 2.1755532448 -2.3621699314 0 1.6375245644 -3.5618534368 1.4209192718 0 -0.7485258407 -0.1119709554 1.3501043389 0 1.8711745938 2.3978992032 -0.2092214865 0 3.4027523118 2.4162015071 -1.0983343121 0 3.4213288899 -3.3410306613 0.1994940885 0 3.3341970124 -2.2168393613 1.5729734586 0 1.5265577263 3.2456931504 -2.5525787915 0 2.1999992635 1.7350627417 -3.1962747062 0 0.6629178903 1.7162442955 -2.3091760788 0 2.0686108526 -4.3411044747 2.0561460659 0 0.9852904543 -2.9383425525 2.0349120541 0 1.0368216673 -4.0355097318 0.6426190068 Gaussian 16 23-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 72 C1[X(C6H11Cl4O3PS)] 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 0 324.91316099999995 AuxInfo=1/0/N:10;11;12;13;14;15;1;2;3;4;7;8;9;6;5;16;17;18;19;20;21;22;23;24;25;26/rA:26nCl0Cl0Cl0Cl0S0P0O0O0O0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.493,-1.9779,.1015;-2.1973,.5983,-1.9957;-1.2029,2.3981,.103;-3.4461,.6106,.6683;1.885,.2731,2.1039;1.8002,-.2666,.2439;.2943,-.1159,-.4268;2.6315,.5488,-.8386;2.21,-1.7562,-.1277;-.8831,-.2787,.2798;2.4057,1.9766,-1.0643;2.7508,-2.7361,.81;-1.9087,.7686,-.2394;1.6499,2.1756,-2.3622;1.6375,-3.5619,1.4209;-.7485,-.112,1.3501;1.8712,2.3979,-.2092;3.4028,2.4162,-1.0983;3.4213,-3.341,.1995;3.3342,-2.2168,1.573;1.5266,3.2457,-2.5526;2.2,1.7351,-3.1963;.6629,1.7162,-2.3092;2.0686,-4.3411,2.0561;.9853,-2.9383,2.0349;1.0368,-4.0355,.6426; 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 Chlorethoxyfos CONF42 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 35 35 35 35 32 31 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 0 1 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 14.2400000 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 459 A 444 A 444 724 459 85 85 2055.2870619552 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 -0.0378622566 0.000000 3.395708 0.000000 4.385603 2.938136 0.000000 3.291789 2.942136 2.923473 0.000000 4.526272 5.794581 4.249031 5.531281 0.000000 3.714057 4.663113 4.017446 5.336083 1.938526 0.000000 2.634442 3.029798 2.973684 3.964518 3.014275 1.655453 0.000000 4.927455 4.965823 4.360013 6.261964 3.048183 1.589909 2.464605 0.000000 3.716758 5.334618 5.381422 6.182792 3.033671 1.588926 2.539690 2.448678 0.000000 1.814079 2.770183 2.701658 2.740530 3.360689 2.683663 1.382768 3.780019 3.452054 0.000000 5.674235 4.894403 3.816060 6.253901 3.634590 2.666483 3.040275 1.463080 3.853479 4.208259 0.000000 4.368859 6.593514 6.518619 7.044297 3.388093 2.705997 3.798634 3.677353 1.460111 4.418782 5.083512 0.000000 2.798656 1.787953 1.808473 1.792306 4.486500 3.880984 2.381363 4.584921 4.832350 1.555112 4.555644 5.924199 0.000000 5.761832 4.174172 3.776978 6.132090 4.860036 3.574701 3.291569 2.435377 4.556881 4.406792 1.515002 5.949713 4.376043 0.000000 3.748356 6.609560 6.732487 6.619577 3.903130 3.502902 4.134337 4.794902 2.446708 4.293601 6.118913 1.514747 5.838321 6.872391 0.000000 2.365376 3.714547 2.839418 2.874700 2.766161 2.782776 2.060302 4.080670 3.693275 1.091589 4.487818 4.407182 2.155964 4.976587 4.195228 0.000000 5.528268 4.794046 3.089931 5.677859 3.140909 2.703717 2.975457 2.096035 4.168657 3.871652 1.092829 5.307614 4.116209 2.175676 6.183090 3.948895 0.000000 6.687002 5.955764 4.759826 7.299872 4.141331 3.401063 4.065137 2.036998 4.446727 5.246970 1.090199 5.532921 5.627094 2.174286 6.723080 5.442391 1.771041 0.000000 5.100834 7.204627 7.370955 7.937031 4.364504 3.475889 4.535633 4.102722 2.021395 5.283249 5.559336 1.090052 6.744761 6.335031 2.173154 5.398001 5.958636 5.901731 0.000000 5.052166 7.159490 6.636584 7.401702 2.929485 2.814735 4.201672 3.736076 2.089991 4.818165 5.040084 1.091855 6.299710 6.133121 2.170456 4.598779 5.158727 5.348425 1.777032 0.000000 6.591471 4.602857 3.901365 6.484227 5.535988 4.497962 4.163894 3.381101 5.600534 5.123506 2.144391 6.970496 4.825742 1.093929 7.883127 5.628574 2.515718 2.514556 7.385729 7.080043 0.000000 6.188648 4.697905 4.785902 6.933809 5.507083 4.000178 3.837704 2.674330 4.648139 5.063984 2.155478 6.028688 5.153519 1.091935 7.049268 5.724936 3.077331 2.512353 6.228131 6.296798 1.774788 0.000000 4.909765 3.086940 3.124895 5.193438 4.801135 3.426885 2.652568 2.720467 4.382951 3.615632 2.157498 5.823408 3.434428 1.089953 6.536190 4.327225 2.516813 3.076162 6.283175 6.138075 1.773227 1.774801 0.000000 4.700079 7.682020 7.741764 7.540376 4.618096 4.467388 5.212040 5.710321 3.386873 5.326481 7.054394 2.143421 6.870120 7.884391 1.093883 5.130334 7.112316 7.575742 2.505424 2.519458 8.893462 8.032745 7.597597 0.000000 3.286744 6.235600 6.082633 5.839494 3.335785 3.318116 3.808349 4.809102 2.752138 3.693944 5.981594 2.158327 5.223964 6.777022 1.091404 3.385773 5.856313 6.658265 3.076557 2.500263 7.718830 7.119098 6.374967 1.772505 0.000000 3.305559 6.236399 6.833685 6.456255 4.628022 3.866035 4.130144 5.074758 2.676790 4.234551 6.397901 2.157350 5.703883 6.926903 1.091305 4.368313 6.542975 7.088944 2.522803 3.074257 7.966495 7.027773 6.475768 1.776524 1.773390 0.000000 C6H11Cl4O3PS 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 0 324.91316099999995 AuxInfo=1/0/N:10;11;12;13;14;15;1;2;3;4;7;8;9;6;5;16;17;18;19;20;21;22;23;24;25;26/rA:26nCl0Cl0Cl0Cl0S0P0O0O0O0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5421,-2.3556,-.7351;-2.6505,.1859,-1.5261;-2.0789,1.3039,1.1302;-3.2255,-1.3755,.9003;1.9443,.2527,2.0038;1.713,.4771,.0922;.1761,.1613,-.4357;1.8981,1.9211,-.5469;2.613,-.3967,-.8831;-.6607,-.7739,.1451;1.0658,3.0534,-.1397;3.6861,-1.2911,-.4583;-2.1075,-.204,.1322;.0489,3.3551,-1.2215;3.1588,-2.6954,-.2474;-.3922,-.9797,1.183;.5912,2.8274,.8184;1.7651,3.8767,.0075;4.4065,-1.2428,-1.2749;4.1466,-.892,.4477;-.5384,4.2328,-.936;.5495,3.5648,-2.169;-.6295,2.5134,-1.36;3.9907,-3.3648,-.0094;2.4477,-2.7217,.5801;2.6611,-3.0599,-1.1476; 0.4206671 0.2615666 0.2088522 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= 444 RedAO= T EigKep= 1.12D-05 NBF= 444 NBsUse= 444 1.00D-06 EigRej= -1.00D+00 NBFU= 444 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= 456 456 456 456 456 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 1 1 -3041.65247192881 -3041.65247193 1 3.034472324375e+03 -1.132270662886e+04 3.191332632856e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7549317222 LenY= 7549106082 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.9988 248.03 0.0003 0.000 84 86 -0.15611 85 86 0.68514 -3041.46876806 2 Singlet-A 5.0263 246.67 0.0003 0.000 84 86 0.68455 85 86 0.15619 3 Singlet-A 5.3943 229.84 0.0002 0.000 84 87 -0.27680 85 87 0.64398 4 Singlet-A 5.4370 228.04 0.0019 0.000 84 87 0.64389 85 87 0.27764 5 Singlet-A 5.8879 210.58 0.0005 0.000 81 86 0.31357 82 86 -0.19352 83 86 0.58457 6 Singlet-A 5.8955 210.30 0.0205 0.000 85 88 0.66091 85 89 0.18392 85 92 -0.10077 7 Singlet-A 5.9379 208.80 0.0271 0.000 84 88 0.67276 84 89 0.16307 8 Singlet-A 6.1287 202.30 0.0085 0.000 76 86 -0.10771 81 86 -0.28118 82 86 0.53090 83 86 0.30884 9 Singlet-A 6.2602 198.05 0.0276 0.000 81 86 -0.10214 85 88 -0.19464 85 89 0.60743 85 92 -0.16312 85 93 -0.11386 10 Singlet-A 6.2842 197.29 0.0336 0.000 78 86 -0.11989 79 86 0.12449 80 86 0.16354 81 86 0.27969 82 86 0.18028 84 88 -0.13711 84 89 0.49780 84 92 -0.15205 PT5371.900S 2024-08-23T05:50:23.000 -101.58450 -101.58353 -101.58254 -101.56430 -88.82475 -77.22278 -19.19338 -19.17397 -19.17228 -10.38330 -10.33882 -10.25028 -10.24856 -10.17612 -10.17381 -9.49917 -9.49834 -9.49724 -9.47925 -7.91273 -7.26462 -7.26370 -7.26269 -7.25342 -7.25323 -7.25259 -7.25247 -7.25143 -7.25136 -7.24410 -7.23385 -7.23359 -6.70290 -5.87712 -5.86934 -5.86924 -4.86549 -4.86450 -4.86329 -1.13005 -1.08256 -1.05874 -0.96284 -0.87202 -0.85589 -0.85288 -0.80312 -0.77503 -0.75525 -0.73567 -0.67521 -0.64746 -0.63194 -0.59997 -0.56605 -0.54641 -0.52759 -0.51683 -0.50227 -0.48993 -0.48358 -0.47066 -0.46352 -0.44893 -0.43870 -0.41772 -0.41457 -0.40276 -0.39561 -0.38592 -0.37545 -0.36881 -0.36474 -0.35755 -0.35203 -0.35073 -0.34716 -0.33743 -0.33703 -0.33162 -0.32483 -0.32291 -0.31665 -0.26664 -0.26482 -0.05918 -0.04266 -0.02301 -0.00514 0.00197 0.00663 0.01241 0.01611 0.02123 0.02651 0.02992 0.03110 0.03497 0.04585 0.04741 0.05079 0.05756 0.06164 0.06696 0.07131 0.07261 0.07397 0.07894 0.08249 0.08552 0.08737 0.09236 0.09653 0.09928 0.10075 0.10838 0.11239 0.11476 0.11684 0.11896 0.12156 0.12623 0.13053 0.13204 0.13902 0.14383 0.14732 0.14955 0.15269 0.15692 0.16090 0.16745 0.17056 0.17132 0.17667 0.18297 0.18414 0.19290 0.19313 0.19768 0.20114 0.20632 0.21314 0.21529 0.22355 0.22797 0.23030 0.23819 0.24571 0.24761 0.25687 0.26101 0.26821 0.27263 0.28212 0.28442 0.28778 0.29170 0.30714 0.31134 0.31382 0.31900 0.33087 0.33444 0.34416 0.34725 0.35206 0.35773 0.36700 0.37278 0.37873 0.38341 0.39522 0.40273 0.40573 0.40842 0.41290 0.42353 0.42753 0.43511 0.43844 0.44599 0.45141 0.45556 0.46299 0.47248 0.48160 0.48520 0.49254 0.50313 0.51030 0.51469 0.52177 0.52720 0.53566 0.53824 0.54295 0.54679 0.55965 0.56229 0.57319 0.58620 0.60156 0.60804 0.62547 0.63448 0.64148 0.65188 0.65957 0.67513 0.68276 0.68725 0.69131 0.69443 0.70904 0.71203 0.72322 0.74730 0.75430 0.76922 0.78280 0.79091 0.81056 0.82435 0.83135 0.84142 0.84761 0.85262 0.85423 0.86294 0.87286 0.87833 0.88110 0.88589 0.89584 0.90559 0.90916 0.91300 0.92802 0.94250 0.94731 0.95869 0.95899 0.96825 0.98085 0.99354 1.00369 1.01358 1.02178 1.03317 1.05098 1.06003 1.06911 1.08124 1.09659 1.10620 1.12709 1.13869 1.16731 1.18219 1.18545 1.20863 1.21442 1.22722 1.24420 1.25304 1.25655 1.27137 1.27816 1.29586 1.31115 1.32279 1.34139 1.38114 1.40100 1.42719 1.44517 1.45081 1.46817 1.49661 1.51228 1.52845 1.53883 1.55403 1.56618 1.56919 1.57668 1.59440 1.59657 1.60829 1.62227 1.63346 1.63816 1.64586 1.65832 1.66840 1.69062 1.70251 1.73270 1.73375 1.75190 1.76614 1.77026 1.78847 1.79528 1.80931 1.81374 1.82380 1.84298 1.86133 1.87508 1.90232 1.91675 1.93799 1.96801 1.98577 1.99322 2.02320 2.06149 2.08004 2.09085 2.09873 2.10948 2.16855 2.17458 2.25048 2.26860 2.27690 2.28174 2.28700 2.29631 2.30558 2.31167 2.32214 2.34487 2.36810 2.39851 2.44276 2.45579 2.46072 2.48059 2.48597 2.48876 2.49344 2.51222 2.51404 2.53816 2.56630 2.57193 2.58432 2.59189 2.60686 2.62262 2.63338 2.65013 2.66177 2.69458 2.74438 2.76727 2.77394 2.79141 2.81408 2.83621 2.84017 2.85237 2.86130 2.88225 2.90130 2.93219 2.94637 2.96936 2.98877 3.00336 3.02819 3.05207 3.08557 3.09530 3.12199 3.23718 3.25955 3.28820 3.34746 3.41344 3.44733 3.76798 3.79738 3.79948 3.80781 3.80829 3.81840 3.82326 3.94575 3.97688 4.04261 4.20909 4.21778 5.04683 5.06315 5.08076 5.08740 5.12110 5.18404 5.41385 5.49346 5.53196 7.21978 7.98940 9.73843 9.76236 9.78782 9.87224 13.94465 14.00912 14.03612 17.37173 17.38393 17.48329 23.39468 23.67842 23.82494 23.83038 23.96199 23.97193 25.88172 25.89365 25.92073 25.95154 25.97604 26.02839 26.08749 26.19297 26.42919 26.49044 26.64831 26.81034 49.88801 49.89258 49.89970 163.33491 189.19127 215.72836 215.75736 215.78924 215.90075 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 Cl Cl Cl Cl S P O O O C C C C C C H H H H H H H H H H H 0.112285 -0.418787 -0.232774 0.205029 -0.139498 -0.306415 0.007749 -0.049466 -0.006470 -0.727516 -0.236035 -0.285524 1.005739 -0.423301 -0.462634 0.238126 0.196989 0.174311 0.170315 0.194798 0.146600 0.157086 0.189840 0.144774 0.181320 0.163458 -0.00000 1.3308 0.5802 -0.4942 1.5336 -128.6587 -122.2951 -137.7042 -5.7586 -3.2083 -1.0366 0.8940 7.2576 -8.1515 -5.7586 -3.2083 -1.0366 33.1140 30.6965 -19.4666 10.9400 -30.0257 -13.2018 -17.2553 -2.0280 -4.5134 5.2006 -3744.7231 -2174.4478 -992.6645 -68.6475 -60.1953 18.2984 12.5588 -20.0341 -3.9040 -990.8371 -829.9436 -545.2305 -0.3098 -23.3664 -3.1717 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GRINYON ALCAMI 2024-08-23T00:00:00.000 0 Electronic spectrum Chlorethoxyfos CONF42 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-3041.6524719 RMSD=3.689e-09 PG=C01 [X(C6H11Cl4O3P1S1)] 0 -1.493010198 -1.9778852135 0.1014613536 0 -2.1973473736 0.5982992617 -1.9956825921 0 -1.2029416534 2.398114421 0.1029994507 0 -3.4461084051 0.6105535907 0.6682634021 0 1.8849577963 0.2730914592 2.1038530022 0 1.8002472564 -0.2666323039 0.2439056508 0 0.2942708411 -0.1159381451 -0.4268044223 0 2.631535208 0.5488176823 -0.838597317 0 2.2100472792 -1.7561610456 -0.1276513511 0 -0.8831490897 -0.2787200502 0.2797592973 0 2.4056788332 1.9766345514 -1.0642748929 0 2.7508075107 -2.7361264608 0.8099895673 0 -1.9087463428 0.7686470579 -0.2394174145 0 1.6499461172 2.1755532448 -2.3621699314 0 1.6375245644 -3.5618534368 1.4209192718 0 -0.7485258407 -0.1119709554 1.3501043389 0 1.8711745938 2.3978992032 -0.2092214865 0 3.4027523118 2.4162015071 -1.0983343121 0 3.4213288899 -3.3410306613 0.1994940885 0 3.3341970124 -2.2168393613 1.5729734586 0 1.5265577263 3.2456931504 -2.5525787915 0 2.1999992635 1.7350627417 -3.1962747062 0 0.6629178903 1.7162442955 -2.3091760788 0 2.0686108526 -4.3411044747 2.0561460659 0 0.9852904543 -2.9383425525 2.0349120541 0 1.0368216673 -4.0355097318 0.6426190068 Gaussian 16 23-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 72 C1[X(C6H11Cl4O3PS)] 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 0 324.91316099999995 AuxInfo=1/0/N:10;11;12;13;14;15;1;2;3;4;7;8;9;6;5;16;17;18;19;20;21;22;23;24;25;26/rA:26nCl0Cl0Cl0Cl0S0P0O0O0O0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.493,-1.9779,.1015;-2.1973,.5983,-1.9957;-1.2029,2.3981,.103;-3.4461,.6106,.6683;1.885,.2731,2.1039;1.8002,-.2666,.2439;.2943,-.1159,-.4268;2.6315,.5488,-.8386;2.21,-1.7562,-.1277;-.8831,-.2787,.2798;2.4057,1.9766,-1.0643;2.7508,-2.7361,.81;-1.9087,.7686,-.2394;1.6499,2.1756,-2.3622;1.6375,-3.5619,1.4209;-.7485,-.112,1.3501;1.8712,2.3979,-.2092;3.4028,2.4162,-1.0983;3.4213,-3.341,.1995;3.3342,-2.2168,1.573;1.5266,3.2457,-2.5526;2.2,1.7351,-3.1963;.6629,1.7162,-2.3092;2.0686,-4.3411,2.0561;.9853,-2.9383,2.0349;1.0368,-4.0355,.6426; 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 Chlorethoxyfos CONF42 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 35 35 35 35 32 31 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 0 1 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 14.2400000 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 822 A 732 A 732 1087 822 85 85 2055.2870619552 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 -0.0378622566 0.000000 3.395708 0.000000 4.385603 2.938136 0.000000 3.291789 2.942136 2.923473 0.000000 4.526272 5.794581 4.249031 5.531281 0.000000 3.714057 4.663113 4.017446 5.336083 1.938526 0.000000 2.634442 3.029798 2.973684 3.964518 3.014275 1.655453 0.000000 4.927455 4.965823 4.360013 6.261964 3.048183 1.589909 2.464605 0.000000 3.716758 5.334618 5.381422 6.182792 3.033671 1.588926 2.539690 2.448678 0.000000 1.814079 2.770183 2.701658 2.740530 3.360689 2.683663 1.382768 3.780019 3.452054 0.000000 5.674235 4.894403 3.816060 6.253901 3.634590 2.666483 3.040275 1.463080 3.853479 4.208259 0.000000 4.368859 6.593514 6.518619 7.044297 3.388093 2.705997 3.798634 3.677353 1.460111 4.418782 5.083512 0.000000 2.798656 1.787953 1.808473 1.792306 4.486500 3.880984 2.381363 4.584921 4.832350 1.555112 4.555644 5.924199 0.000000 5.761832 4.174172 3.776978 6.132090 4.860036 3.574701 3.291569 2.435377 4.556881 4.406792 1.515002 5.949713 4.376043 0.000000 3.748356 6.609560 6.732487 6.619577 3.903130 3.502902 4.134337 4.794902 2.446708 4.293601 6.118913 1.514747 5.838321 6.872391 0.000000 2.365376 3.714547 2.839418 2.874700 2.766161 2.782776 2.060302 4.080670 3.693275 1.091589 4.487818 4.407182 2.155964 4.976587 4.195228 0.000000 5.528268 4.794046 3.089931 5.677859 3.140909 2.703717 2.975457 2.096035 4.168657 3.871652 1.092829 5.307614 4.116209 2.175676 6.183090 3.948895 0.000000 6.687002 5.955764 4.759826 7.299872 4.141331 3.401063 4.065137 2.036998 4.446727 5.246970 1.090199 5.532921 5.627094 2.174286 6.723080 5.442391 1.771041 0.000000 5.100834 7.204627 7.370955 7.937031 4.364504 3.475889 4.535633 4.102722 2.021395 5.283249 5.559336 1.090052 6.744761 6.335031 2.173154 5.398001 5.958636 5.901731 0.000000 5.052166 7.159490 6.636584 7.401702 2.929485 2.814735 4.201672 3.736076 2.089991 4.818165 5.040084 1.091855 6.299710 6.133121 2.170456 4.598779 5.158727 5.348425 1.777032 0.000000 6.591471 4.602857 3.901365 6.484227 5.535988 4.497962 4.163894 3.381101 5.600534 5.123506 2.144391 6.970496 4.825742 1.093929 7.883127 5.628574 2.515718 2.514556 7.385729 7.080043 0.000000 6.188648 4.697905 4.785902 6.933809 5.507083 4.000178 3.837704 2.674330 4.648139 5.063984 2.155478 6.028688 5.153519 1.091935 7.049268 5.724936 3.077331 2.512353 6.228131 6.296798 1.774788 0.000000 4.909765 3.086940 3.124895 5.193438 4.801135 3.426885 2.652568 2.720467 4.382951 3.615632 2.157498 5.823408 3.434428 1.089953 6.536190 4.327225 2.516813 3.076162 6.283175 6.138075 1.773227 1.774801 0.000000 4.700079 7.682020 7.741764 7.540376 4.618096 4.467388 5.212040 5.710321 3.386873 5.326481 7.054394 2.143421 6.870120 7.884391 1.093883 5.130334 7.112316 7.575742 2.505424 2.519458 8.893462 8.032745 7.597597 0.000000 3.286744 6.235600 6.082633 5.839494 3.335785 3.318116 3.808349 4.809102 2.752138 3.693944 5.981594 2.158327 5.223964 6.777022 1.091404 3.385773 5.856313 6.658265 3.076557 2.500263 7.718830 7.119098 6.374967 1.772505 0.000000 3.305559 6.236399 6.833685 6.456255 4.628022 3.866035 4.130144 5.074758 2.676790 4.234551 6.397901 2.157350 5.703883 6.926903 1.091305 4.368313 6.542975 7.088944 2.522803 3.074257 7.966495 7.027773 6.475768 1.776524 1.773390 0.000000 C6H11Cl4O3PS 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 0 324.91316099999995 AuxInfo=1/0/N:10;11;12;13;14;15;1;2;3;4;7;8;9;6;5;16;17;18;19;20;21;22;23;24;25;26/rA:26nCl0Cl0Cl0Cl0S0P0O0O0O0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5421,-2.3556,-.7351;-2.6505,.1859,-1.5261;-2.0789,1.3039,1.1302;-3.2255,-1.3755,.9003;1.9443,.2527,2.0038;1.713,.4771,.0922;.1761,.1613,-.4357;1.8981,1.9211,-.5469;2.613,-.3967,-.8831;-.6607,-.7739,.1451;1.0658,3.0534,-.1397;3.6861,-1.2911,-.4583;-2.1075,-.204,.1322;.0489,3.3551,-1.2215;3.1588,-2.6954,-.2474;-.3922,-.9797,1.183;.5912,2.8274,.8184;1.7651,3.8767,.0075;4.4065,-1.2428,-1.2749;4.1466,-.892,.4477;-.5384,4.2328,-.936;.5495,3.5648,-2.169;-.6295,2.5134,-1.36;3.9907,-3.3648,-.0094;2.4477,-2.7217,.5801;2.6611,-3.0599,-1.1476; 0.4206671 0.2615666 0.2088522 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= 732 RedAO= T EigKep= 6.97D-06 NBF= 732 NBsUse= 732 1.00D-06 EigRej= -1.00D+00 NBFU= 732 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= 819 819 819 819 819 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 1 1 -3041.65529013067 -3041.74052859767 -0.085238467004 -3041.73471610077 0.005812496905 -3041.74362114083 -0.008905040061 -3041.74381438524 -0.000193244412 -3041.74384205970 -0.000027674459 -3041.74384328744 -0.000001227741 -3041.74384336817 -0.000000080730 -3041.74384340208 -0.000000033911 -3041.74384340280 -0.000000000720 -3041.74384340287 -0.000000000067 -3041.74384340281 0.000000000064 -3041.74384340 12 3.034188456904e+03 -1.132335020088e+04 3.192168700871e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7548381790 LenY= 7547705284 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. PT4638.600S 2024-08-23T06:00:05.000 -101.58105 -101.58010 -101.57971 -101.56126 -88.81997 -77.20610 -19.18981 -19.17201 -19.17033 -10.37852 -10.33281 -10.24697 -10.24573 -10.17364 -10.17232 -9.49585 -9.49506 -9.49457 -9.47635 -7.90743 -7.26045 -7.25957 -7.25915 -7.25053 -7.25038 -7.24973 -7.24963 -7.24921 -7.24916 -7.24040 -7.23133 -7.23113 -6.68229 -5.87084 -5.86468 -5.86457 -4.84543 -4.84426 -4.84291 -1.12117 -1.07531 -1.05246 -0.95623 -0.86709 -0.85190 -0.84849 -0.79774 -0.77252 -0.74871 -0.72815 -0.67070 -0.64465 -0.62703 -0.59457 -0.56158 -0.54188 -0.52292 -0.51288 -0.49978 -0.48737 -0.47991 -0.46687 -0.46012 -0.44632 -0.43653 -0.41624 -0.41221 -0.40095 -0.39477 -0.38353 -0.37290 -0.36738 -0.36304 -0.35594 -0.34990 -0.34867 -0.34498 -0.33564 -0.33528 -0.33030 -0.32331 -0.32114 -0.31499 -0.26394 -0.26250 -0.05954 -0.04167 -0.02264 -0.00499 0.00086 0.00588 0.01276 0.01620 0.02112 0.02620 0.02936 0.03067 0.03351 0.04518 0.04674 0.04964 0.05595 0.05946 0.06524 0.06890 0.07068 0.07321 0.07679 0.07877 0.08357 0.08466 0.08880 0.09343 0.09580 0.09765 0.10626 0.11003 0.11233 0.11279 0.11657 0.11834 0.12273 0.12598 0.12907 0.13639 0.13951 0.14138 0.14575 0.14767 0.15163 0.15628 0.16055 0.16330 0.16482 0.16806 0.17370 0.17594 0.18154 0.18522 0.18817 0.19052 0.19684 0.20117 0.20430 0.20704 0.21719 0.21777 0.22392 0.23026 0.23754 0.24103 0.24303 0.24715 0.25083 0.25822 0.26086 0.26672 0.27020 0.27853 0.28096 0.28144 0.28810 0.29046 0.29321 0.29532 0.30074 0.30449 0.30686 0.30855 0.31194 0.31540 0.31979 0.32025 0.32262 0.32610 0.32847 0.33562 0.34172 0.34726 0.35061 0.35200 0.35385 0.35794 0.36272 0.36764 0.37240 0.37671 0.38242 0.39008 0.39089 0.39847 0.40136 0.40481 0.40747 0.41171 0.41616 0.42230 0.42489 0.42729 0.43527 0.43911 0.44454 0.44908 0.45472 0.46027 0.47087 0.47277 0.47895 0.48796 0.49389 0.49725 0.49985 0.50803 0.51163 0.52153 0.52569 0.52868 0.53642 0.54378 0.54984 0.55605 0.56147 0.56647 0.57246 0.57888 0.57983 0.58677 0.59246 0.59476 0.59837 0.60517 0.61413 0.61864 0.62122 0.63169 0.64134 0.64541 0.65232 0.66190 0.66482 0.66877 0.68531 0.69049 0.70021 0.70387 0.70845 0.71124 0.71679 0.73008 0.73860 0.75030 0.75296 0.76170 0.76746 0.77972 0.78352 0.79808 0.80042 0.80956 0.81310 0.81574 0.83004 0.83321 0.83783 0.84673 0.85888 0.86483 0.87940 0.88366 0.89037 0.89658 0.90450 0.91809 0.92550 0.93196 0.94298 0.95109 0.95458 0.97082 0.98057 0.99593 1.00018 1.00815 1.01417 1.02063 1.04135 1.04737 1.05539 1.05756 1.06113 1.06358 1.07028 1.08090 1.09055 1.09741 1.10088 1.10738 1.11425 1.12159 1.12609 1.12742 1.13366 1.13831 1.14034 1.14529 1.14986 1.15156 1.15601 1.16284 1.16827 1.16917 1.17631 1.18311 1.18675 1.19473 1.19706 1.20276 1.20592 1.20819 1.21494 1.22213 1.23022 1.23412 1.24182 1.24677 1.24927 1.25680 1.26457 1.27202 1.28000 1.28174 1.28898 1.29299 1.30246 1.31183 1.31856 1.32530 1.32919 1.33711 1.33831 1.34280 1.35090 1.35366 1.36475 1.37466 1.38078 1.38594 1.39115 1.39778 1.40851 1.41722 1.42259 1.43008 1.43418 1.45236 1.46018 1.46188 1.47335 1.47911 1.48636 1.48983 1.49824 1.51445 1.51848 1.53549 1.53754 1.54699 1.55714 1.58980 1.60712 1.62124 1.62752 1.64328 1.65728 1.66202 1.67343 1.68826 1.69221 1.71944 1.73058 1.73200 1.74430 1.75968 1.77629 1.78997 1.80282 1.81500 1.83730 1.84300 1.85098 1.86373 1.87550 1.88684 1.89858 1.91449 1.92097 1.93490 1.94487 1.95392 1.95647 1.96645 1.98383 2.02307 2.02659 2.02960 2.04724 2.05027 2.05496 2.05782 2.06583 2.07386 2.08545 2.08663 2.09119 2.09830 2.10043 2.10580 2.11590 2.11600 2.12627 2.13755 2.14876 2.16158 2.16379 2.16806 2.18618 2.20497 2.20861 2.21592 2.22575 2.23749 2.24281 2.25077 2.26286 2.27071 2.27644 2.28686 2.29435 2.31035 2.31807 2.32205 2.34464 2.35548 2.35820 2.37106 2.37611 2.38582 2.40534 2.41549 2.42550 2.43882 2.46083 2.46764 2.47324 2.48271 2.49757 2.50704 2.51181 2.53351 2.55024 2.57764 2.63327 2.65244 2.66265 2.70037 2.70721 2.72137 2.74194 2.75987 2.78960 2.80467 2.84343 2.86194 2.89082 2.89174 2.90028 2.91403 2.91858 2.93031 2.93965 2.94658 2.95416 2.98945 3.00182 3.02626 3.04656 3.05525 3.06213 3.08190 3.09828 3.10760 3.11202 3.12481 3.13799 3.15262 3.16123 3.17445 3.20282 3.20560 3.22068 3.23247 3.23668 3.25067 3.25680 3.28984 3.29670 3.30360 3.33259 3.33614 3.36898 3.37401 3.39377 3.40669 3.42214 3.45278 3.51717 3.53171 3.54262 3.57598 3.59130 3.60529 3.61711 3.62631 3.63695 3.65242 3.65959 3.68229 3.68497 3.69909 3.71556 3.73873 3.75892 3.80662 3.82390 3.83482 3.83800 3.85478 3.87470 3.88036 3.92679 3.95007 3.96296 3.96710 4.06521 4.07199 4.08510 4.10434 4.14469 4.14968 4.20327 4.23287 4.26889 4.27406 4.29076 4.30009 4.32017 4.32484 4.33290 4.34551 4.36097 4.37223 4.38940 4.39732 4.43503 4.45124 4.47157 4.50014 4.50671 4.51318 4.52496 4.56366 4.58787 4.60082 4.60770 4.62626 4.65110 4.66401 4.68310 4.71473 4.72919 4.74624 4.76504 4.78629 4.82490 4.86412 4.88441 5.09600 5.11277 5.12652 5.13144 5.14697 5.15495 5.15728 5.16386 5.17707 5.18941 5.19209 5.20172 5.20690 5.22297 5.22927 5.23367 5.23696 5.24507 5.24821 5.26026 5.28965 5.29933 5.30679 5.30982 5.31503 5.32504 5.35882 5.36200 5.39984 5.42306 5.44255 5.45300 5.50116 5.52162 5.52849 5.55391 5.56003 5.59933 5.61005 5.61373 5.63414 5.68788 5.69358 5.70602 5.71440 5.74938 5.76395 5.77489 5.79029 5.79668 5.80301 5.86261 5.88900 5.90832 5.95257 5.97707 6.02119 6.29998 6.31316 6.37414 6.40201 6.56240 7.11183 7.13378 7.19352 7.19784 7.20339 7.21670 7.30484 7.38248 7.38811 7.39830 7.45839 7.46955 7.55586 7.70471 7.70832 7.71978 7.72744 7.86928 7.87374 7.88911 7.95353 7.95661 8.10228 8.19407 8.21447 8.22165 8.23926 8.24320 8.27837 8.28959 8.36841 8.38093 10.00427 10.01602 10.04873 10.08406 14.23965 14.26386 14.30548 14.37235 14.39154 14.39630 14.42180 14.42431 14.46055 14.50199 14.56329 14.59363 14.67961 14.77323 14.82969 14.88691 14.92827 14.96722 17.51229 17.54092 17.77513 23.77955 24.21925 24.22130 24.26638 24.48397 24.48789 26.09258 26.10281 26.20418 26.28387 26.33910 26.55886 26.69324 26.76475 27.96257 28.05168 28.14721 28.27150 50.16716 50.17217 50.19887 164.39783 189.40836 216.03542 216.04830 216.09690 216.14347 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 Cl Cl Cl Cl S P O O O C C C C C C H H H H H H H H H H H -0.553255 -0.638289 -0.676818 -0.500384 -0.745845 1.155359 -0.353083 -0.553731 -0.526047 0.899102 0.053748 0.145444 1.349067 -0.457878 -0.546620 0.231662 0.180675 0.148856 0.156465 0.180118 0.153257 0.157373 0.235775 0.154897 0.186766 0.163384 -0.00000 1.2782 0.6563 -0.7004 1.5984 -127.7133 -121.7858 -136.4687 -5.3737 -3.4840 -1.0900 0.9427 6.8701 -7.8128 -5.3737 -3.4840 -1.0900 30.7664 30.2036 -19.5468 10.6915 -28.0683 -13.7243 -16.3505 -1.7325 -4.5726 4.7235 -3730.2898 -2176.0260 -990.2152 -60.2413 -61.1481 20.6389 11.2960 -21.1538 -3.0678 -987.0201 -823.6328 -544.0329 -0.5084 -23.0099 -2.1410 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GRINYON ALCAMI 2024-08-23T00:00:00.000 0 Single Point Chlorethoxyfos CONF42 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-3041.7438434 RMSD=2.476e-09 Dipole=0.5679005,-0.115689,-0.2441132 Quadrupole=-1.5767614,5.371071,-3.7943096,-1.6063663,-2.1541755,-4.8375596 PG=C01 [X(C6H11Cl4O3P1S1)] 0 -1.493010198 -1.9778852135 0.1014613536 0 -2.1973473736 0.5982992617 -1.9956825921 0 -1.2029416534 2.398114421 0.1029994507 0 -3.4461084051 0.6105535907 0.6682634021 0 1.8849577963 0.2730914592 2.1038530022 0 1.8002472564 -0.2666323039 0.2439056508 0 0.2942708411 -0.1159381451 -0.4268044223 0 2.631535208 0.5488176823 -0.838597317 0 2.2100472792 -1.7561610456 -0.1276513511 0 -0.8831490897 -0.2787200502 0.2797592973 0 2.4056788332 1.9766345514 -1.0642748929 0 2.7508075107 -2.7361264608 0.8099895673 0 -1.9087463428 0.7686470579 -0.2394174145 0 1.6499461172 2.1755532448 -2.3621699314 0 1.6375245644 -3.5618534368 1.4209192718 0 -0.7485258407 -0.1119709554 1.3501043389 0 1.8711745938 2.3978992032 -0.2092214865 0 3.4027523118 2.4162015071 -1.0983343121 0 3.4213288899 -3.3410306613 0.1994940885 0 3.3341970124 -2.2168393613 1.5729734586 0 1.5265577263 3.2456931504 -2.5525787915 0 2.1999992635 1.7350627417 -3.1962747062 0 0.6629178903 1.7162442955 -2.3091760788 0 2.0686108526 -4.3411044747 2.0561460659 0 0.9852904543 -2.9383425525 2.0349120541 0 1.0368216673 -4.0355097318 0.6426190068