Gaussian 16 GINC-ESTREMERA ALCAMI Optimization Chlorethoxyfos CONF112 gas EM64L-G16RevC.01 22-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:-1.2202,-1.4111,1.5324;-2.1852,-1.1515,-1.5747;-1.7167,1.6886,-1.4063;-3.5807,.4389,.3889;1.6349,1.9026,1.4718;1.7008,.3347,.3937;.2365,-.1306,-.1967;2.5181,.3559,-.9694;2.2723,-.9482,1.1179;-.9213,.0251,.5203;2.3996,1.4338,-1.9108;2.368,-2.2406,.4909;-2.0696,.2206,-.4831;3.7743,1.7788,-2.4283;2.2828,-3.2955,1.5654;-.8874,.891,1.1898;1.7392,1.1042,-2.7144;1.9414,2.3027,-1.4317;1.5648,-2.3758,-.2365;3.319,-2.2931,-.0416;4.4139,2.1463,-1.6268;4.2562,.9165,-2.8883;3.6959,2.5612,-3.1831;1.3215,-3.2581,2.0751;2.3893,-4.282,1.1141;3.073,-3.1771,2.3058; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6461296/Gau-463536.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6461296/" 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 CONF112 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 1.7822 1.7572 1.7697 1.7583 1.9039 1.6459 1.5895 1.5801 1.3706 1.4361 1.4397 1.5375 1.0951 1.5088 1.0911 1.0929 1.5082 1.092 1.0913 1.0893 1.0896 1.0899 1.0887 1.0901 1.0893 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 26 113.9005 119.5002 114.9344 98.837 104.8692 102.5824 122.1226 121.9887 123.595 110.3187 110.3534 107.1663 107.6987 112.5489 108.7567 108.7425 107.8164 110.1139 111.591 110.5203 108.0173 108.2949 110.6303 108.2808 110.2707 111.2985 108.056 109.6809 110.3964 110.8077 109.0952 107.278 109.5145 111.0842 111.515 109.6396 108.5351 108.0367 107.9126 111.0613 109.4201 111.5405 108.1284 108.5837 107.9968 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -34.9885 -162.8663 91.5066 -46.2338 77.7564 -174.7386 178.1081 52.2549 -50.5786 -89.1843 150.3198 30.4543 137.8472 -101.0078 16.6173 -152.3062 -31.3505 86.8889 -62.0305 178.2661 59.9905 58.4436 -61.2597 -179.5353 -179.3165 60.9802 -57.2954 -63.5775 57.6341 177.0866 177.6219 -61.1665 58.286 57.403 178.6146 -61.9329 62.7121 -177.9934 -58.5632 -58.4662 60.8283 -179.7415 -178.3746 -59.0801 60.35 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2048.9184941241 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= 1.07D-05 NBF= 444 NBsUse= 444 1.00D-06 EigRej= -1.00D+00 NBFU= 444 Berny optimization. local minimum Step number 15 out of a maximum of 125 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00183 0.00489 0.00641 0.00658 0.00859 0.01333 0.01847 0.02704 0.03139 0.05047 0.05496 0.05548 0.05761 0.05780 0.05802 0.05904 0.05913 0.06061 0.07819 0.09556 0.09776 0.11162 0.11355 0.12321 0.12504 0.13496 0.13553 0.13823 0.15469 0.15817 0.15998 0.16002 0.16027 0.16040 0.16209 0.19592 0.20324 0.20765 0.21691 0.22180 0.22505 0.22881 0.24014 0.25258 0.26016 0.26467 0.27207 0.28154 0.29003 0.29773 0.30121 0.31526 0.31700 0.32957 0.34193 0.34513 0.34586 0.34699 0.34805 0.34830 0.34860 0.34880 0.34898 0.34958 0.35190 0.35712 0.39658 0.40621 0.45646 0.51205 0.52779 0.55023 -8.82357010e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 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 3.43795 3.38129 3.41458 3.38657 3.63618 3.14853 3.02159 3.00052 2.60933 2.75747 2.76812 2.93709 2.06298 2.85821 2.06491 2.06587 2.85733 2.06364 2.06359 2.06321 2.06367 2.06603 2.06266 2.06658 2.06311 2.00030 2.09439 2.01479 1.70262 1.81876 1.78739 2.15448 2.11848 2.14276 1.92021 1.95673 1.85272 1.88666 1.96215 1.88620 1.87354 1.88566 1.89090 1.95598 1.95370 1.90164 1.86917 1.89479 1.87830 1.94907 1.96283 1.90686 1.91307 1.92841 1.94848 1.89734 1.85994 1.91476 1.93121 1.93232 1.91267 1.89828 1.89510 1.89345 1.92737 1.91216 1.93253 1.89684 1.89843 1.89583 -0.62376 -2.85757 1.59471 -0.96834 1.19878 3.05616 3.07340 0.86396 -0.90263 -1.60628 2.53502 0.45456 3.05094 -1.11962 0.93808 -2.86529 -0.75828 1.30367 -1.10618 3.08868 1.03758 1.01327 -1.07506 -3.12616 3.14118 1.05285 -0.99824 -1.05680 1.04920 3.13711 -3.12452 -1.01852 1.06939 1.01602 3.12202 -1.07325 1.07258 -3.12189 -1.03121 -0.99959 1.08912 -3.10339 3.13247 -1.06200 1.02867 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00002 -0.00000 -0.00002 -0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00002 0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 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 -0.00001 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 -0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00007 0.00001 0.00002 -0.00000 -0.00004 0.00005 0.00002 -0.00001 -0.00005 -0.00002 -0.00002 0.00004 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00002 -0.00003 -0.00001 -0.00002 0.00002 -0.00002 0.00005 0.00004 -0.00003 -0.00002 0.00000 0.00004 -0.00002 -0.00002 -0.00003 0.00001 0.00002 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00002 -0.00002 0.00003 -0.00004 0.00000 0.00003 0.00001 -0.00003 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00012 -0.00013 -0.00010 0.00014 0.00013 0.00011 -0.00013 -0.00014 -0.00010 -0.00005 -0.00004 -0.00003 -0.00015 -0.00015 -0.00016 0.00012 0.00013 0.00012 -0.00004 -0.00001 -0.00002 -0.00001 0.00002 0.00000 0.00002 0.00005 0.00004 -0.00008 -0.00006 -0.00008 -0.00004 -0.00002 -0.00004 -0.00008 -0.00006 -0.00007 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00002 -0.00003 0.00001 0.00000 -0.00000 -0.00000 -0.00002 0.00001 -0.00003 -0.00003 0.00001 0.00003 -0.00000 -0.00001 0.00003 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00002 -0.00001 0.00001 -0.00003 0.00000 0.00004 -0.00002 0.00007 0.00002 -0.00008 0.00001 -0.00003 0.00006 0.00000 0.00004 0.00006 0.00006 0.00000 -0.00006 -0.00004 -0.00001 0.00001 0.00002 0.00000 -0.00002 -0.00001 -0.00001 -0.00000 -0.00005 0.00001 -0.00004 0.00007 0.00002 -0.00004 -0.00005 0.00008 0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00001 -0.00000 0.00001 0.00006 0.00011 0.00007 -0.00001 -0.00005 -0.00005 -0.00014 -0.00013 -0.00012 0.00001 0.00002 -0.00008 0.00002 0.00001 0.00004 0.00017 0.00017 0.00017 0.00012 0.00008 0.00007 0.00006 0.00002 0.00001 0.00013 0.00008 0.00008 0.00004 -0.00001 0.00001 -0.00003 -0.00008 -0.00006 0.00006 0.00000 0.00003 -0.00001 0.00001 0.00002 -0.00003 -0.00002 -0.00001 -0.00000 0.00001 0.00002 0.00008 0.00002 0.00004 -0.00003 -0.00003 0.00006 0.00002 -0.00002 -0.00007 -0.00001 -0.00006 0.00001 0.00000 0.00002 0.00000 -0.00000 0.00002 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00003 -0.00006 -0.00000 0.00003 -0.00000 0.00005 0.00008 -0.00004 -0.00003 -0.00005 0.00006 0.00004 0.00002 0.00003 0.00003 0.00001 -0.00004 -0.00003 0.00000 0.00002 0.00002 0.00000 -0.00002 -0.00001 -0.00002 -0.00000 -0.00003 -0.00001 -0.00001 0.00003 0.00002 -0.00002 -0.00004 0.00004 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00006 -0.00002 -0.00003 0.00013 0.00008 0.00006 -0.00027 -0.00027 -0.00022 -0.00004 -0.00002 -0.00011 -0.00013 -0.00014 -0.00012 0.00029 0.00030 0.00030 0.00008 0.00007 0.00005 0.00005 0.00004 0.00002 0.00015 0.00013 0.00012 -0.00004 -0.00007 -0.00007 -0.00007 -0.00010 -0.00010 -0.00002 -0.00006 -0.00005 -0.00001 0.00000 0.00001 -0.00004 -0.00003 -0.00002 0.00000 0.00001 0.00002 3.43803 3.38131 3.41462 3.38654 3.63615 3.14858 3.02161 3.00050 2.60926 2.75746 2.76806 2.93710 2.06298 2.85823 2.06491 2.06587 2.85735 2.06364 2.06359 2.06321 2.06367 2.06603 2.06266 2.06658 2.06311 2.00030 2.09440 2.01482 1.70256 1.81875 1.78742 2.15448 2.11853 2.14284 1.92017 1.95670 1.85267 1.88672 1.96219 1.88621 1.87357 1.88569 1.89091 1.95594 1.95367 1.90164 1.86919 1.89481 1.87830 1.94906 1.96282 1.90684 1.91307 1.92838 1.94847 1.89733 1.85998 1.91478 1.93119 1.93228 1.91271 1.89828 1.89511 1.89345 1.92736 1.91217 1.93252 1.89685 1.89843 1.89584 -0.62381 -2.85759 1.59468 -0.96821 1.19886 3.05622 3.07313 0.86368 -0.90285 -1.60632 2.53500 0.45445 3.05081 -1.11976 0.93796 -2.86500 -0.75798 1.30396 -1.10610 3.08874 1.03763 1.01332 -1.07502 -3.12614 3.14133 1.05299 -0.99813 -1.05684 1.04912 3.13705 -3.12459 -1.01863 1.06929 1.01600 3.12196 -1.07330 1.07258 -3.12189 -1.03120 -0.99963 1.08909 -3.10341 3.13247 -1.06199 1.02869 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000004 0.000920 0.000237 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.679825e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 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 1.8193 1.7893 1.8069 1.7921 1.9242 1.6661 1.599 1.5878 1.3808 1.4592 1.4648 1.5542 1.0917 1.5125 1.0927 1.0932 1.512 1.092 1.092 1.0918 1.092 1.0933 1.0915 1.0936 1.0917 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 26 114.609 119.9997 115.4391 97.5531 104.207 102.4099 123.4429 121.3799 122.7712 110.0199 112.1121 106.153 108.0975 112.4227 108.0711 107.3457 108.0403 108.3407 112.0691 111.9388 108.9558 107.0955 108.5635 107.6186 111.6737 112.4618 109.255 109.6108 110.4898 111.6397 108.7096 106.567 109.7077 110.6502 110.7139 109.5877 108.7633 108.5815 108.4865 110.4304 109.5589 110.7257 108.6811 108.7723 108.6231 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -35.7388 -163.7264 91.3699 -55.4818 68.685 175.1049 176.0926 49.501 -51.7171 -92.0329 145.2458 26.0444 174.806 -64.1494 53.7479 -164.1692 -43.4465 74.6946 -63.3794 176.9681 59.4488 58.0561 -61.5964 -179.1157 179.9766 60.3241 -57.1952 -60.5502 60.1146 179.7433 -179.0219 -58.3571 61.2716 58.2137 178.8785 -61.4928 61.4544 -178.871 -59.0841 -57.2726 62.402 -177.8111 179.477 -60.8484 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0339533327 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:-1.2202,-1.4111,1.5324;-2.1852,-1.1515,-1.5747;-1.7168,1.6886,-1.4063;-3.5807,.4389,.3889;1.6349,1.9026,1.4718;1.7008,.3347,.3937;.2365,-.1306,-.1967;2.5181,.3559,-.9694;2.2722,-.9482,1.1179;-.9212,.0251,.5203;2.3996,1.4338,-1.9108;2.368,-2.2406,.4909;-2.0696,.2206,-.4831;3.7743,1.7788,-2.4283;2.2828,-3.2955,1.5654;-.8874,.891,1.1898;1.7392,1.1042,-2.7144;1.9414,2.3027,-1.4317;1.5648,-2.3758,-.2365;3.319,-2.2931,-.0416;4.4139,2.1463,-1.6268;4.2562,.9165,-2.8883;3.6959,2.5612,-3.1831;1.3215,-3.2581,2.0751;2.3892,-4.282,1.1141;3.073,-3.1771,2.3057; 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0.3931080 0.2450246 0.2042021 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= 453 453 453 453 453 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= 1.32D-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= 454 454 454 454 454 MxSgAt= 26 MxSgA2= 26. 1 -5.52675011e-01 -1.52677373e-01 -1.12475425e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 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 0.000453692 -0.011439142 0.012447195 -0.002002962 -0.013361597 -0.012504631 0.003840769 0.014428922 -0.008216239 -0.015493245 0.003458382 0.008459466 0.000734591 0.011723239 0.008408356 0.003494630 -0.001020788 0.000020073 0.006205070 -0.002272817 -0.006311683 0.003340580 -0.006688916 0.002189425 0.000394310 0.002479547 0.004590308 -0.004762670 0.005608068 0.003175832 -0.001863957 0.008328718 -0.008723055 0.001430996 -0.011266273 -0.005631297 0.002961535 0.000492549 0.001494653 0.002999218 0.000886778 -0.001291934 -0.000158628 -0.002410633 0.002702699 0.000146014 -0.001482225 -0.001467203 -0.001026917 -0.001698011 -0.000292933 -0.000334786 -0.000409466 0.001389745 -0.001635820 0.002781986 -0.000171368 0.001306339 0.001685797 -0.000411905 0.000514236 0.000072587 0.002072012 0.000015547 -0.002203567 -0.000276662 -0.000594550 0.001888713 -0.001824776 -0.001777471 0.001171311 0.000676886 0.000306820 -0.002205255 -0.001422210 0.001506661 0.001452093 0.000919247 0.015493245 0.005190981 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -3041.65349104563 -3041.65349616614 -0.000005120513 -3041.65349616611 0.000000000033 -3041.65349622982 -0.000000063715 -3041.65349623314 -0.000000003313 -3041.65349623369 -0.000000000558 -3041.65349623374 -0.000000000049 -3041.65349623376 -0.000000000015 -3041.65349623393 -0.000000000175 -3041.65349623375 0.000000000184 -3041.65349623 10 3.034460937221e+03 -1.126853011405e+04 3.164196281894e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324190822 LenY= 11323979682 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) PT16547.599S 2024-08-22T18:57:56.000 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 0.020052 -0.382617 0.007099 -0.138888 -0.118422 -0.116504 -0.027213 -0.094824 0.041543 -0.504927 -0.004947 -0.230282 0.820825 -0.585937 -0.596770 0.248501 0.180565 0.193272 0.185542 0.179531 0.160856 0.151351 0.148537 0.160136 0.145657 0.157863 -0.00000 -101.58488 -101.58385 -101.58327 -101.56611 -88.82383 -77.22062 -19.19360 -19.17519 -19.17346 -10.38367 -10.33962 -10.24995 -10.24857 -10.18232 -10.17827 -9.49954 -9.49858 -9.49795 -9.48100 -7.91176 -7.26499 -7.26397 -7.26339 -7.25379 -7.25361 -7.25283 -7.25271 -7.25211 -7.25210 -7.24579 -7.23563 -7.23538 -6.70094 -5.87629 -5.86833 -5.86815 -4.86375 -4.86280 -4.86082 -1.13071 -1.08292 -1.05826 -0.96301 -0.87219 -0.85633 -0.85311 -0.80668 -0.78119 -0.75321 -0.73576 -0.66317 -0.64813 -0.63661 -0.60312 -0.56956 -0.55226 -0.52878 -0.51833 -0.50112 -0.49900 -0.48652 -0.47350 -0.46089 -0.43967 -0.43596 -0.41929 -0.40801 -0.40247 -0.39842 -0.38827 -0.37436 -0.37135 -0.36798 -0.36195 -0.35978 -0.34972 -0.34881 -0.34232 -0.33785 -0.33292 -0.32522 -0.32372 -0.31738 -0.26461 -0.26406 -0.05922 -0.04384 -0.02376 -0.00573 0.00120 0.00487 0.00714 0.01427 0.02215 0.02660 0.03092 0.03357 0.03844 0.04052 0.04404 0.04804 0.05548 0.06054 0.06146 0.06559 0.07119 0.07388 0.07614 0.07953 0.08342 0.08720 0.09128 0.09488 0.09827 0.10103 0.10413 0.10969 0.11179 0.11754 0.11791 0.11934 0.12444 0.12834 0.13184 0.13533 0.13984 0.14164 0.14732 0.15330 0.15504 0.15783 0.16283 0.16699 0.17247 0.17335 0.18402 0.18732 0.18784 0.18894 0.19484 0.20279 0.20381 0.21071 0.21277 0.21817 0.22230 0.23038 0.23234 0.23832 0.24174 0.24458 0.25187 0.25669 0.26188 0.26528 0.28432 0.28817 0.29147 0.29902 0.31017 0.31619 0.31977 0.32567 0.33047 0.33989 0.34626 0.35344 0.35946 0.36880 0.37196 0.38301 0.38911 0.39288 0.39798 0.40251 0.40661 0.41159 0.42110 0.42234 0.43207 0.44667 0.45472 0.45755 0.46229 0.47325 0.47553 0.48081 0.48615 0.49052 0.49364 0.49674 0.50393 0.51099 0.51830 0.52573 0.53434 0.53843 0.54220 0.54979 0.55371 0.55859 0.56657 0.58636 0.60578 0.61074 0.62357 0.63702 0.64024 0.64774 0.65196 0.66276 0.67607 0.68910 0.70167 0.70686 0.70926 0.71735 0.73990 0.75242 0.75654 0.77098 0.79861 0.81546 0.82484 0.82957 0.84402 0.84601 0.85060 0.85625 0.86495 0.86922 0.87535 0.87957 0.88263 0.89070 0.89336 0.90388 0.91435 0.91893 0.93179 0.93609 0.94616 0.95648 0.95871 0.97416 0.98481 0.99665 1.01114 1.01829 1.03275 1.04029 1.05162 1.06565 1.09364 1.09631 1.11101 1.12483 1.14046 1.14958 1.17189 1.19394 1.20982 1.21954 1.22962 1.24087 1.25107 1.26014 1.27058 1.28902 1.29968 1.30365 1.31296 1.32695 1.34443 1.40932 1.44079 1.44792 1.45485 1.48900 1.50391 1.51218 1.52574 1.53738 1.54224 1.54747 1.55835 1.56506 1.58811 1.59699 1.60599 1.61540 1.62658 1.63120 1.64316 1.65382 1.65821 1.66347 1.70397 1.71765 1.71895 1.73561 1.75035 1.75853 1.77610 1.78860 1.80654 1.82728 1.83157 1.84171 1.84991 1.87124 1.88467 1.90271 1.96906 1.97726 2.00859 2.01400 2.02516 2.04034 2.06790 2.08473 2.08991 2.11551 2.16005 2.16781 2.24042 2.25672 2.25887 2.26530 2.28224 2.29544 2.30932 2.31937 2.32587 2.34004 2.35661 2.37742 2.43497 2.44477 2.45108 2.46105 2.46582 2.48039 2.49175 2.49561 2.51380 2.53902 2.54316 2.55183 2.56264 2.57482 2.57724 2.62046 2.62544 2.62953 2.64023 2.66415 2.67773 2.74747 2.76973 2.79067 2.81773 2.83879 2.83991 2.87700 2.88215 2.90699 2.92176 2.92790 2.94508 2.97321 3.00415 3.00960 3.05487 3.06459 3.09158 3.09739 3.12394 3.21127 3.23370 3.30113 3.34936 3.39723 3.46905 3.76295 3.78975 3.79690 3.79985 3.80292 3.80644 3.81039 3.95529 3.98997 4.04215 4.20282 4.21603 5.02427 5.03916 5.07624 5.09484 5.12343 5.20211 5.44907 5.48824 5.52768 7.21482 8.00086 9.73108 9.75223 9.77416 9.85140 13.94830 13.97411 14.04263 17.36201 17.37318 17.50358 23.39196 23.68405 23.83697 23.84164 23.95261 23.95729 25.85977 25.88347 25.91694 25.94631 25.96650 25.98018 26.07063 26.14038 26.41801 26.47435 26.63602 26.76819 49.88107 49.89130 49.90972 163.33477 189.20601 215.72048 215.74483 215.77556 215.87399 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 0.024072 -0.355207 -0.059177 -0.073522 -0.148086 -0.183725 -0.077259 -0.125238 0.038647 -0.425947 -0.125476 -0.249104 0.842194 -0.483426 -0.539305 0.246195 0.198192 0.199939 0.189913 0.182944 0.155769 0.148607 0.151099 0.161228 0.147920 0.158751 -0.00000 -4.92199207e-01 -2.78159106e-01 -1.21509333e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2510 -0.7070 -3.0885 3.4064 -133.0043 -123.6438 -135.7671 0.4933 9.9172 -0.6192 -2.1992 7.1612 -4.9620 0.4933 9.9172 -0.6192 3.7215 -11.7853 -27.5796 -24.4745 6.2440 -17.3977 12.0927 4.0763 -17.1491 4.0538 -3993.9821 -2204.9838 -1224.1223 4.4071 74.3606 8.4033 -0.9727 25.0980 -3.1224 -1013.6927 -885.4163 -593.8171 -4.7192 35.9085 -4.6101 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -3041.6534962 3.226E-9 8.228E-6 -0.0120451,3.0439322,-3.031887,-3.1414269,-6.2261011,-4.3776575 C01 [X(C6H11Cl4O3P1S1)] 0.6424796 -0.524219 -1.0528526 0.000001258 -0.000008719 0.000002518 -0.000001495 -0.000006203 -0.000005320 -0.000002419 0.000005635 -0.000006376 0.000002733 -0.000002278 -0.000007485 -0.000004612 0.000001457 -0.000001207 0.000006242 -0.000006485 0.000021587 -0.000017034 -0.000010311 0.000002072 -0.000009278 0.000012611 -0.000005151 0.000012178 -0.000007722 -0.000019044 0.000010509 0.000016078 -0.000026438 -0.000002293 -0.000011025 0.000012561 -0.000011375 0.000022190 0.000012753 0.000001794 -0.000005270 0.000020505 0.000007479 0.000007410 -0.000011356 0.000001600 -0.000012949 0.000004285 -0.000001085 -0.000003560 0.000003848 0.000002211 0.000000668 -0.000004057 0.000001419 -0.000000219 -0.000001365 0.000002522 -0.000001540 -0.000001180 0.000001824 -0.000000354 0.000001152 -0.000003558 0.000000797 0.000001893 -0.000002463 0.000000647 0.000004070 0.000001434 -0.000000047 -0.000001209 0.000000947 0.000002879 0.000000180 0.000001453 0.000003123 0.000001986 0.000000012 0.000003193 0.000000779 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:-1.3487,-1.6351,1.1797;-1.9385,-.8436,-2.0644;-1.5226,1.9684,-1.3184;-3.6351,.4187,-.0184;1.4435,1.8876,1.8242;1.6756,.3937,.6338;.2924,-.0766,-.1671;2.6234,.5314,-.6465;2.2072,-.941,1.31;-.9661,-.0367,.3997;2.4171,1.585,-1.6348;2.362,-2.1966,.5717;-1.986,.3297,-.7143;3.5552,1.5012,-2.6275;2.4982,-3.3006,1.5958;-1.0434,.7129,1.1896;1.4463,1.4194,-2.1083;2.399,2.5461,-1.1143;1.4829,-2.339,-.0603;3.2478,-2.1017,-.0598;4.514,1.6527,-2.1277;3.5663,.5271,-3.121;3.4338,2.2749,-3.3903;1.6003,-3.3601,2.2136;2.6367,-4.258,1.0859;3.359,-3.1227,2.2434; Gaussian 16 GINC-ESTREMERA ALCAMI Optimization Chlorethoxyfos CONF112 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:-1.3487,-1.6351,1.1797;-1.9385,-.8436,-2.0644;-1.5226,1.9684,-1.3184;-3.6351,.4187,-.0184;1.4435,1.8876,1.8242;1.6756,.3937,.6338;.2924,-.0766,-.1671;2.6234,.5314,-.6465;2.2072,-.941,1.31;-.9661,-.0367,.3997;2.4171,1.585,-1.6348;2.362,-2.1966,.5717;-1.986,.3297,-.7143;3.5552,1.5012,-2.6275;2.4982,-3.3006,1.5958;-1.0434,.7129,1.1896;1.4463,1.4194,-2.1083;2.399,2.5461,-1.1143;1.4829,-2.339,-.0603;3.2478,-2.1017,-.0598;4.514,1.6527,-2.1277;3.5663,.5271,-3.121;3.4338,2.2749,-3.3903;1.6003,-3.3601,2.2136;2.6367,-4.258,1.0859;3.359,-3.1227,2.2434; Optimization Chlorethoxyfos CONF112 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 1.8193 1.7893 1.8069 1.7921 1.9242 1.6661 1.599 1.5878 1.3808 1.4592 1.4648 1.5542 1.0917 1.5125 1.0927 1.0932 1.512 1.092 1.092 1.0918 1.092 1.0933 1.0915 1.0936 1.0917 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 26 114.609 119.9997 115.4391 97.5531 104.207 102.4099 123.4429 121.3799 122.7712 110.0199 112.1121 106.153 108.0975 112.4227 108.0711 107.3457 108.0403 108.3407 112.0691 111.9388 108.9558 107.0955 108.5635 107.6186 111.6737 112.4618 109.255 109.6108 110.4898 111.6397 108.7096 106.567 109.7077 110.6502 110.7139 109.5877 108.7633 108.5815 108.4865 110.4304 109.5589 110.7257 108.6811 108.7723 108.6231 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -35.7388 -163.7264 91.3699 -55.4818 68.685 175.1049 176.0926 49.501 -51.7171 -92.0329 145.2458 26.0444 174.806 -64.1494 53.7479 -164.1692 -43.4465 74.6946 -63.3794 176.9681 59.4488 58.0561 -61.5964 -179.1157 179.9766 60.3241 -57.1952 -60.5502 60.1146 179.7433 -179.0219 -58.3571 61.2716 58.2137 178.8785 -61.4928 61.4544 -178.871 -59.0841 -57.2726 62.402 -177.8111 179.477 -60.8484 58.9385 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00078 0.00185 0.00269 0.00278 0.00489 0.00656 0.00712 0.00911 0.01199 0.04352 0.04357 0.04470 0.04483 0.04554 0.04633 0.04906 0.06226 0.06248 0.07295 0.08078 0.08826 0.09512 0.09670 0.10953 0.11658 0.11715 0.12215 0.12335 0.12501 0.12523 0.13366 0.13471 0.13972 0.14673 0.15093 0.16013 0.16395 0.16531 0.16681 0.16720 0.17575 0.18098 0.19145 0.20484 0.22898 0.24029 0.24172 0.25938 0.27661 0.28210 0.28468 0.28971 0.29149 0.30438 0.30846 0.31322 0.31850 0.33037 0.33269 0.33577 0.33603 0.33655 0.33744 0.33818 0.34336 0.34391 0.34819 0.34922 0.38643 0.39066 0.41346 0.43225 Angle between quadratic step and forces= 79.23 degrees. 1 2 3 0.00190098 0.00000234 0.00000000 0.00000153 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 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 3.43795 3.38129 3.41458 3.38657 3.63618 3.14853 3.02159 3.00052 2.60933 2.75747 2.76812 2.93709 2.06298 2.85821 2.06491 2.06587 2.85733 2.06364 2.06359 2.06321 2.06367 2.06603 2.06266 2.06658 2.06311 2.00030 2.09439 2.01479 1.70262 1.81876 1.78739 2.15448 2.11848 2.14276 1.92021 1.95673 1.85272 1.88666 1.96215 1.88620 1.87354 1.88566 1.89090 1.95598 1.95370 1.90164 1.86917 1.89479 1.87830 1.94907 1.96283 1.90686 1.91307 1.92841 1.94848 1.89734 1.85994 1.91476 1.93121 1.93232 1.91267 1.89828 1.89510 1.89345 1.92737 1.91216 1.93253 1.89684 1.89843 1.89583 -0.62376 -2.85757 1.59471 -0.96834 1.19878 3.05616 3.07340 0.86396 -0.90263 -1.60628 2.53502 0.45456 3.05094 -1.11962 0.93808 -2.86529 -0.75828 1.30367 -1.10618 3.08868 1.03758 1.01327 -1.07506 -3.12616 3.14118 1.05285 -0.99824 -1.05680 1.04920 3.13711 -3.12452 -1.01852 1.06939 1.01602 3.12202 -1.07325 1.07258 -3.12189 -1.03121 -0.99959 1.08912 -3.10339 3.13247 -1.06200 1.02867 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00002 -0.00000 -0.00002 -0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00002 0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 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 -0.00001 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 -0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00013 0.00005 0.00005 -0.00005 -0.00000 0.00008 -0.00001 -0.00005 -0.00008 -0.00005 -0.00009 -0.00006 0.00000 0.00004 0.00000 -0.00000 0.00004 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00003 -0.00004 -0.00001 0.00002 -0.00002 0.00011 0.00017 -0.00004 -0.00004 -0.00008 0.00007 0.00004 0.00004 0.00001 0.00003 0.00001 -0.00005 -0.00002 0.00001 0.00005 0.00015 -0.00009 -0.00005 -0.00001 -0.00003 -0.00002 -0.00002 -0.00000 -0.00001 0.00002 0.00004 -0.00002 -0.00006 0.00004 0.00001 0.00002 0.00002 -0.00005 0.00002 -0.00002 0.00004 0.00001 0.00002 0.00008 0.00011 0.00010 0.00019 0.00014 0.00012 -0.00088 -0.00087 -0.00083 -0.00009 -0.00007 -0.00018 0.00001 -0.00002 0.00002 0.00341 0.00345 0.00345 0.00002 0.00004 0.00002 -0.00001 0.00001 -0.00001 0.00011 0.00013 0.00011 -0.00002 -0.00007 -0.00006 -0.00005 -0.00009 -0.00008 -0.00001 -0.00006 -0.00005 0.00019 0.00021 0.00023 0.00001 0.00003 0.00005 0.00010 0.00012 0.00014 0.00013 0.00005 0.00005 -0.00005 -0.00000 0.00008 -0.00001 -0.00005 -0.00008 -0.00005 -0.00009 -0.00006 0.00000 0.00004 0.00000 -0.00000 0.00004 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00003 -0.00004 -0.00001 0.00002 -0.00002 0.00011 0.00017 -0.00004 -0.00004 -0.00008 0.00007 0.00004 0.00004 0.00001 0.00003 0.00001 -0.00005 -0.00002 0.00001 0.00005 0.00015 -0.00009 -0.00005 -0.00001 -0.00003 -0.00002 -0.00002 -0.00000 -0.00001 0.00002 0.00004 -0.00002 -0.00006 0.00004 0.00001 0.00002 0.00002 -0.00005 0.00002 -0.00002 0.00004 0.00001 0.00002 0.00008 0.00011 0.00010 0.00019 0.00014 0.00012 -0.00088 -0.00087 -0.00083 -0.00009 -0.00007 -0.00019 0.00001 -0.00002 0.00002 0.00341 0.00345 0.00345 0.00002 0.00004 0.00002 -0.00001 0.00001 -0.00001 0.00011 0.00013 0.00011 -0.00002 -0.00007 -0.00006 -0.00005 -0.00009 -0.00008 -0.00001 -0.00006 -0.00005 0.00019 0.00021 0.00023 0.00001 0.00003 0.00005 0.00010 0.00012 0.00014 3.43808 3.38134 3.41464 3.38653 3.63618 3.14861 3.02159 3.00047 2.60925 2.75743 2.76803 2.93703 2.06298 2.85825 2.06491 2.06587 2.85737 2.06363 2.06359 2.06320 2.06367 2.06602 2.06266 2.06657 2.06311 2.00028 2.09439 2.01483 1.70258 1.81875 1.78741 2.15447 2.11859 2.14294 1.92017 1.95669 1.85264 1.88672 1.96219 1.88624 1.87355 1.88569 1.89091 1.95593 1.95368 1.90165 1.86922 1.89494 1.87821 1.94902 1.96282 1.90683 1.91305 1.92839 1.94848 1.89733 1.85996 1.91481 1.93119 1.93226 1.91270 1.89828 1.89513 1.89347 1.92732 1.91218 1.93251 1.89688 1.89844 1.89585 -0.62368 -2.85745 1.59481 -0.96815 1.19892 3.05628 3.07252 0.86309 -0.90346 -1.60637 2.53495 0.45438 3.05095 -1.11964 0.93810 -2.86188 -0.75483 1.30711 -1.10616 3.08872 1.03760 1.01326 -1.07505 -3.12617 3.14129 1.05298 -0.99814 -1.05682 1.04913 3.13705 -3.12457 -1.01862 1.06931 1.01601 3.12196 -1.07330 1.07277 -3.12168 -1.03099 -0.99959 1.08915 -3.10334 3.13256 -1.06188 1.02881 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000004 0.008013 0.001901 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.743973e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 459 A 444 A 444 724 459 85 85 2028.2541314874 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 -0.0347327902 0.000000 3.390935 0.000000 4.388210 2.938846 0.000000 3.298672 2.942463 2.924723 0.000000 4.541095 5.832507 4.322092 5.598644 0.000000 3.682458 4.676800 4.064409 5.350608 1.924183 0.000000 2.633706 3.027271 2.966733 3.961352 3.024651 1.666128 0.000000 4.879207 4.971036 4.439114 6.290908 3.055456 1.598959 2.456219 0.000000 3.625380 5.346222 5.411508 6.143735 2.974621 1.587806 2.568201 2.483750 0.000000 1.819287 2.769178 2.698549 2.739678 3.396789 2.686693 1.380799 3.781733 3.422846 0.000000 5.698406 5.005302 3.970943 6.371929 3.606129 2.667535 3.070675 1.459193 3.885378 4.267877 0.000000 3.801910 5.222370 6.000833 6.569105 4.369569 2.680439 3.053488 2.999048 1.464826 3.971249 4.378552 0.000000 2.802535 1.789300 1.806921 1.792097 4.542338 3.902428 2.378144 4.614313 4.826547 1.554240 4.670144 5.190514 0.000000 6.955538 5.999591 5.264596 7.725203 4.942242 3.923731 4.380454 2.394344 4.825428 5.654260 1.512498 5.033068 5.978078 0.000000 4.212591 6.254432 7.240320 7.352308 5.299210 3.905107 4.285810 4.441607 2.394608 4.907639 5.857648 1.512035 6.214855 6.481544 0.000000 2.367835 3.716432 2.845300 2.874419 2.822687 2.793509 2.061145 4.104835 3.649169 1.091680 4.551115 4.521522 2.158719 6.028124 5.368109 0.000000 5.287097 4.071814 3.120875 5.584752 3.960268 2.936660 2.708781 2.076249 4.223139 3.772253 1.092702 4.593050 3.861534 2.173379 6.091408 4.192102 0.000000 6.065553 5.586273 3.969203 6.491300 3.159334 2.865713 3.494781 2.080451 4.251325 4.504107 1.093214 5.033618 4.929598 2.172165 6.445042 4.529766 1.779098 0.000000 3.170317 4.237663 5.400863 5.813774 4.627823 2.826042 2.558747 3.143807 2.087283 3.392538 4.330024 1.092032 4.425252 5.062787 2.167583 4.154318 4.280305 5.080796 0.000000 4.783575 5.700766 6.395863 7.329997 4.766477 3.029872 3.584333 2.768987 2.075213 4.715122 4.094150 1.092003 5.808059 4.434866 2.177250 5.281852 4.454193 4.840924 1.780875 0.000000 7.491315 6.918759 6.098766 8.507562 5.009993 4.155422 4.965462 2.650548 4.885258 6.266780 2.155093 5.170534 6.782161 1.091805 6.516332 6.540017 3.076582 2.509615 5.421729 4.469279 0.000000 6.879636 5.770463 5.587891 7.842106 5.550880 4.206147 4.450680 2.648050 4.861685 5.766816 2.156073 4.743895 6.054755 1.092048 6.167677 6.313917 2.513251 3.076694 4.682214 4.047548 1.775285 0.000000 7.684193 6.351773 5.380843 8.048923 5.594875 4.777494 5.078108 3.350386 5.825754 6.250384 2.142820 6.069642 6.349795 1.093294 7.538113 6.592511 2.515128 2.514902 6.015267 5.502857 1.774277 1.773417 0.000000 3.569490 6.095603 7.114841 6.831598 5.264507 4.073399 4.261501 4.936694 2.652776 4.574011 6.319109 2.151713 5.920250 7.133705 1.091515 4.962646 6.445633 6.826177 2.495390 3.076740 7.243228 6.887183 8.155934 0.000000 4.772029 6.520322 7.864427 7.901079 6.303758 4.771441 4.954863 5.093122 3.352241 5.592005 6.449084 2.142269 6.757070 6.913824 1.093587 6.185841 6.622150 7.154972 2.515524 2.517110 6.984799 6.438870 7.959325 1.775388 0.000000 5.050463 7.198235 7.901696 8.159355 5.380370 4.217835 4.949177 4.716543 2.637832 5.623985 6.171744 2.155587 7.016920 6.718999 1.091749 5.933337 6.574722 6.658233 3.072676 2.521862 6.576116 6.491619 7.802524 1.774906 1.774933 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:1.1392,2.31,.1458;2.2914,-.1172,-1.9229;1.9216,-2.0051,.2987;3.7032,.2911,.6262;-1.5145,-.5447,2.476;-1.6356,-.0648,.6166;-.17,.0464,-.1681;-2.3538,-1.0497,-.4182;-2.3452,1.3233,.3152;.9801,.5204,.4313;-1.9301,-2.4383,-.5647;-2.4498,1.8839,-1.034;2.1864,-.2733,-.1435;-2.8951,-3.1059,-1.5189;-2.8132,3.3437,-.8819;.9711,.3853,1.5146;-.9065,-2.4412,-.947;-1.9417,-2.9075,.4227;-1.4895,1.7578,-1.5383;-3.2147,1.3171,-1.569;-3.912,-3.0748,-1.1227;-2.8818,-2.6098,-2.4917;-2.6077,-4.1514,-1.6591;-2.0322,3.8758,-.3358;-2.9217,3.7989,-1.8703;-3.756,3.453,-.3423; 0.3931080 0.2450246 0.2042021 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= 1.32D-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= 454 454 454 454 454 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 1 1 -3041.65349623397 -3041.65349623 1 3.034460937424e+03 -1.126853011367e+04 3.164196281312e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324190822 LenY= 11323979682 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. 8008 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=4928463941. 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= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 3.77D-14 1.23D-09 XBig12= 1.55D+02 2.56D+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= 3.42D+01 5.42D-01. 78 vectors produced by pass 2 Test12= 3.77D-14 1.23D-09 XBig12= 5.92D-01 7.76D-02. 78 vectors produced by pass 3 Test12= 3.77D-14 1.23D-09 XBig12= 5.50D-03 7.85D-03. 78 vectors produced by pass 4 Test12= 3.77D-14 1.23D-09 XBig12= 2.06D-05 3.94D-04. 69 vectors produced by pass 5 Test12= 3.77D-14 1.23D-09 XBig12= 5.37D-08 2.17D-05. 32 vectors produced by pass 6 Test12= 3.77D-14 1.23D-09 XBig12= 8.08D-11 9.49D-07. 3 vectors produced by pass 7 Test12= 3.77D-14 1.23D-09 XBig12= 1.17D-13 4.72D-08. 3 vectors produced by pass 8 Test12= 3.77D-14 1.23D-09 XBig12= 1.61D-16 1.69D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 497 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 176.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 175.284 5.646 184.226 5.093 -5.969 170.195 229.848 11.449 262.410 9.688 -15.988 274.516 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT8856.200S 2024-08-22T19:16:32.000 -101.58488 -101.58385 -101.58327 -101.56611 -88.82383 -77.22062 -19.19360 -19.17519 -19.17346 -10.38367 -10.33962 -10.24995 -10.24857 -10.18232 -10.17827 -9.49954 -9.49858 -9.49795 -9.48100 -7.91176 -7.26499 -7.26397 -7.26339 -7.25379 -7.25361 -7.25283 -7.25271 -7.25211 -7.25210 -7.24579 -7.23563 -7.23538 -6.70094 -5.87629 -5.86833 -5.86815 -4.86375 -4.86280 -4.86082 -1.13071 -1.08292 -1.05826 -0.96301 -0.87219 -0.85633 -0.85311 -0.80668 -0.78119 -0.75321 -0.73576 -0.66317 -0.64813 -0.63661 -0.60312 -0.56956 -0.55226 -0.52878 -0.51833 -0.50112 -0.49900 -0.48652 -0.47350 -0.46089 -0.43967 -0.43596 -0.41929 -0.40801 -0.40247 -0.39842 -0.38827 -0.37436 -0.37135 -0.36798 -0.36195 -0.35978 -0.34972 -0.34881 -0.34232 -0.33785 -0.33292 -0.32522 -0.32372 -0.31738 -0.26461 -0.26406 -0.05922 -0.04384 -0.02376 -0.00573 0.00120 0.00487 0.00714 0.01427 0.02215 0.02660 0.03092 0.03357 0.03844 0.04052 0.04404 0.04804 0.05548 0.06054 0.06146 0.06559 0.07119 0.07388 0.07614 0.07953 0.08342 0.08720 0.09128 0.09488 0.09827 0.10103 0.10413 0.10969 0.11179 0.11754 0.11791 0.11934 0.12444 0.12834 0.13184 0.13533 0.13984 0.14164 0.14732 0.15330 0.15504 0.15783 0.16283 0.16699 0.17247 0.17335 0.18402 0.18732 0.18784 0.18894 0.19484 0.20279 0.20381 0.21071 0.21277 0.21817 0.22230 0.23038 0.23234 0.23832 0.24174 0.24458 0.25187 0.25669 0.26188 0.26528 0.28432 0.28817 0.29147 0.29902 0.31017 0.31619 0.31977 0.32567 0.33047 0.33989 0.34626 0.35344 0.35946 0.36880 0.37196 0.38301 0.38911 0.39288 0.39798 0.40251 0.40661 0.41159 0.42110 0.42234 0.43207 0.44667 0.45472 0.45755 0.46229 0.47325 0.47553 0.48081 0.48615 0.49052 0.49364 0.49674 0.50393 0.51099 0.51830 0.52573 0.53434 0.53843 0.54220 0.54979 0.55371 0.55859 0.56657 0.58636 0.60578 0.61074 0.62357 0.63702 0.64024 0.64774 0.65196 0.66276 0.67607 0.68910 0.70167 0.70686 0.70926 0.71735 0.73990 0.75242 0.75654 0.77098 0.79861 0.81546 0.82484 0.82957 0.84402 0.84601 0.85060 0.85625 0.86495 0.86922 0.87535 0.87957 0.88263 0.89070 0.89336 0.90388 0.91435 0.91893 0.93179 0.93609 0.94616 0.95648 0.95871 0.97416 0.98481 0.99665 1.01114 1.01829 1.03275 1.04029 1.05162 1.06565 1.09364 1.09631 1.11101 1.12483 1.14046 1.14958 1.17189 1.19394 1.20982 1.21954 1.22962 1.24087 1.25107 1.26014 1.27058 1.28902 1.29968 1.30365 1.31296 1.32695 1.34443 1.40932 1.44079 1.44792 1.45485 1.48900 1.50391 1.51218 1.52574 1.53738 1.54224 1.54747 1.55835 1.56506 1.58811 1.59699 1.60599 1.61540 1.62658 1.63120 1.64316 1.65382 1.65821 1.66347 1.70397 1.71765 1.71895 1.73561 1.75035 1.75853 1.77610 1.78860 1.80654 1.82728 1.83157 1.84171 1.84991 1.87124 1.88467 1.90271 1.96906 1.97726 2.00859 2.01400 2.02516 2.04034 2.06790 2.08473 2.08991 2.11551 2.16005 2.16781 2.24042 2.25672 2.25887 2.26530 2.28224 2.29544 2.30932 2.31937 2.32587 2.34004 2.35661 2.37742 2.43497 2.44477 2.45108 2.46105 2.46582 2.48039 2.49175 2.49561 2.51380 2.53902 2.54316 2.55183 2.56264 2.57482 2.57724 2.62046 2.62544 2.62953 2.64023 2.66415 2.67773 2.74747 2.76973 2.79067 2.81773 2.83879 2.83991 2.87700 2.88215 2.90699 2.92176 2.92790 2.94508 2.97321 3.00415 3.00960 3.05487 3.06459 3.09158 3.09739 3.12394 3.21127 3.23370 3.30113 3.34936 3.39723 3.46905 3.76295 3.78975 3.79690 3.79985 3.80292 3.80644 3.81039 3.95529 3.98997 4.04215 4.20282 4.21603 5.02427 5.03916 5.07624 5.09484 5.12343 5.20211 5.44907 5.48824 5.52768 7.21482 8.00086 9.73108 9.75223 9.77416 9.85140 13.94830 13.97411 14.04263 17.36201 17.37318 17.50358 23.39196 23.68405 23.83697 23.84164 23.95261 23.95729 25.85977 25.88347 25.91694 25.94631 25.96650 25.98018 26.07063 26.14038 26.41801 26.47435 26.63602 26.76819 49.88107 49.89130 49.90972 163.33477 189.20601 215.72048 215.74483 215.77556 215.87399 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 0.024072 -0.355207 -0.059177 -0.073522 -0.148086 -0.183725 -0.077259 -0.125238 0.038647 -0.425947 -0.125476 -0.249104 0.842194 -0.483426 -0.539305 0.246195 0.198192 0.199939 0.189913 0.182944 0.155769 0.148607 0.151099 0.161228 0.147920 0.158751 -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 0.024072 -0.355207 -0.059177 -0.073522 -0.148086 -0.183725 -0.077259 -0.125238 0.038647 -0.179752 0.272655 0.123754 0.842194 -0.027951 -0.071407 0.00000 -4.92199160e-01 -2.78159064e-01 -1.21509316e+00 1.75283741e+02 5.64606201e+00 1.84225811e+02 5.09284325e+00 -5.96895099e+00 1.70194726e+02 -2.8534 -0.6553 -0.0032 -0.0026 -0.0018 3.6153 17.7418 20.9479 35.1724 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 17.7350 20.9338 35.1644 42.5647 50.7936 72.4843 81.9040 103.7289 116.1610 143.0084 164.5004 169.4170 207.4940 220.5501 244.7172 261.4817 270.5545 281.5728 298.1774 312.3541 315.7990 336.8444 382.4389 410.8948 435.1659 442.8155 497.0515 611.5206 646.2678 708.7365 741.6742 789.8168 797.5801 819.7504 827.1788 831.3444 856.4938 975.3848 985.3722 1019.3618 1030.1418 1048.8689 1121.0337 1122.8405 1124.8058 1175.4518 1176.5598 1294.8683 1307.3965 1312.4689 1367.2008 1400.4161 1402.1495 1427.9334 1430.1534 1481.8697 1483.6946 1501.8547 1502.7018 1518.2012 1521.9704 3036.0353 3036.3795 3043.2789 3053.2625 3085.2441 3087.9768 3097.1719 3105.2641 3105.5473 3118.7834 3124.2452 8.9592 2.9872 3.2945 4.8395 5.0823 2.5540 3.5668 4.6382 8.3150 5.7427 12.2835 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0.159263 0.366717 16 0.139497e+01 0.144563 0.332869 17 0.137176e+01 0.137277 0.316091 18 0.134585e+01 0.128996 0.297024 19 0.131094e+01 0.117582 0.270741 20 0.128453e+01 0.108743 0.250390 21 0.127853e+01 0.106710 0.245710 22 0.124504e+01 0.095183 0.219167 23 0.118757e+01 0.074658 0.171906 24 0.115966e+01 0.064330 0.148125 25 0.113955e+01 0.056733 0.130633 26 0.113381e+01 0.054542 0.125588 27 0.109992e+01 0.041362 0.095239 28 0.105517e+01 0.023323 0.053704 0.100000e+01 0.000000 0.000000 0.239808e+09 8.379863 19.295348 0.618838e+07 6.791577 15.638184 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2510 -0.7070 -3.0885 3.4064 -133.0043 -123.6438 -135.7671 0.4933 9.9172 -0.6192 -2.1992 7.1612 -4.9620 0.4933 9.9172 -0.6192 3.7215 -11.7853 -27.5796 -24.4745 6.2440 -17.3977 12.0927 4.0763 -17.1491 4.0538 -3993.9821 -2204.9837 -1224.1223 4.4071 74.3606 8.4033 -0.9727 25.0980 -3.1224 -1013.6927 -885.4163 -593.8171 -4.7192 35.9085 -4.6101 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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 -3041.6534962 6.478E-10 8.228E-6 0.1781358 0.197457 -3041.4560392 -3041.455095 -3041.5273322 -0.0120449,3.0439321,-3.0318871,-3.1414267,-6.2261011,-4.3776573 C01 [X(C6H11Cl4O3P1S1)] 0.6424796 -0.524219 -1.0528525 -0.2294728 -0.057041 0.0009344 -0.1961667 -0.5393413 0.2898386 0.0963239 0.2566828 -0.2325551 -0.1245455 0.0212613 0.0302655 0.0211422 -0.371036 -0.2859445 0.0104564 -0.3059217 -0.425314 -0.2010032 -0.1457084 0.0419754 -0.2060804 -0.6096714 0.1559797 0.0659634 0.2127201 -0.2044723 -0.667384 0.0140752 0.235468 0.0372864 -0.0966846 -0.0221845 0.2147553 -0.0134328 -0.2197558 -0.453961 0.0260875 0.0659024 -0.0282319 -0.7328202 -0.3205201 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0.000001986 0.000000013 0.000003193 0.000000779 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:-1.3487,-1.6351,1.1797;-1.9385,-.8436,-2.0644;-1.5226,1.9684,-1.3184;-3.6351,.4187,-.0184;1.4435,1.8876,1.8242;1.6756,.3937,.6338;.2924,-.0766,-.1671;2.6234,.5314,-.6465;2.2072,-.941,1.31;-.9661,-.0367,.3997;2.4171,1.585,-1.6348;2.362,-2.1966,.5717;-1.986,.3297,-.7143;3.5552,1.5012,-2.6275;2.4982,-3.3006,1.5958;-1.0434,.7129,1.1896;1.4463,1.4194,-2.1083;2.399,2.5461,-1.1143;1.4829,-2.339,-.0603;3.2478,-2.1017,-.0598;4.514,1.6527,-2.1277;3.5663,.5271,-3.121;3.4338,2.2749,-3.3903;1.6003,-3.3601,2.2136;2.6367,-4.258,1.0859;3.359,-3.1227,2.2434; Gaussian 16 22-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:-1.3487,-1.6351,1.1797;-1.9385,-.8436,-2.0644;-1.5226,1.9684,-1.3184;-3.6351,.4187,-.0184;1.4435,1.8876,1.8242;1.6756,.3937,.6338;.2924,-.0766,-.1671;2.6234,.5314,-.6465;2.2072,-.941,1.31;-.9661,-.0367,.3997;2.4171,1.585,-1.6348;2.362,-2.1966,.5717;-1.986,.3297,-.7143;3.5552,1.5012,-2.6275;2.4982,-3.3006,1.5958;-1.0434,.7129,1.1896;1.4463,1.4194,-2.1083;2.399,2.5461,-1.1143;1.4829,-2.339,-.0603;3.2478,-2.1017,-.0598;4.514,1.6527,-2.1277;3.5663,.5271,-3.121;3.4338,2.2749,-3.3903;1.6003,-3.3601,2.2136;2.6367,-4.258,1.0859;3.359,-3.1227,2.2434; 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 CONF112 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 2028.2541314874 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 -0.0347327902 0.000000 3.390935 0.000000 4.388210 2.938846 0.000000 3.298672 2.942463 2.924723 0.000000 4.541095 5.832507 4.322092 5.598644 0.000000 3.682458 4.676800 4.064409 5.350608 1.924183 0.000000 2.633706 3.027271 2.966733 3.961352 3.024651 1.666128 0.000000 4.879207 4.971036 4.439114 6.290908 3.055456 1.598959 2.456219 0.000000 3.625380 5.346222 5.411508 6.143735 2.974621 1.587806 2.568201 2.483750 0.000000 1.819287 2.769178 2.698549 2.739678 3.396789 2.686693 1.380799 3.781733 3.422846 0.000000 5.698406 5.005302 3.970943 6.371929 3.606129 2.667535 3.070675 1.459193 3.885378 4.267877 0.000000 3.801910 5.222370 6.000833 6.569105 4.369569 2.680439 3.053488 2.999048 1.464826 3.971249 4.378552 0.000000 2.802535 1.789300 1.806921 1.792097 4.542338 3.902428 2.378144 4.614313 4.826547 1.554240 4.670144 5.190514 0.000000 6.955538 5.999591 5.264596 7.725203 4.942242 3.923731 4.380454 2.394344 4.825428 5.654260 1.512498 5.033068 5.978078 0.000000 4.212591 6.254432 7.240320 7.352308 5.299210 3.905107 4.285810 4.441607 2.394608 4.907639 5.857648 1.512035 6.214855 6.481544 0.000000 2.367835 3.716432 2.845300 2.874419 2.822687 2.793509 2.061145 4.104835 3.649169 1.091680 4.551115 4.521522 2.158719 6.028124 5.368109 0.000000 5.287097 4.071814 3.120875 5.584752 3.960268 2.936660 2.708781 2.076249 4.223139 3.772253 1.092702 4.593050 3.861534 2.173379 6.091408 4.192102 0.000000 6.065553 5.586273 3.969203 6.491300 3.159334 2.865713 3.494781 2.080451 4.251325 4.504107 1.093214 5.033618 4.929598 2.172165 6.445042 4.529766 1.779098 0.000000 3.170317 4.237663 5.400863 5.813774 4.627823 2.826042 2.558747 3.143807 2.087283 3.392538 4.330024 1.092032 4.425252 5.062787 2.167583 4.154318 4.280305 5.080796 0.000000 4.783575 5.700766 6.395863 7.329997 4.766477 3.029872 3.584333 2.768987 2.075213 4.715122 4.094150 1.092003 5.808059 4.434866 2.177250 5.281852 4.454193 4.840924 1.780875 0.000000 7.491315 6.918759 6.098766 8.507562 5.009993 4.155422 4.965462 2.650548 4.885258 6.266780 2.155093 5.170534 6.782161 1.091805 6.516332 6.540017 3.076582 2.509615 5.421729 4.469279 0.000000 6.879636 5.770463 5.587891 7.842106 5.550880 4.206147 4.450680 2.648050 4.861685 5.766816 2.156073 4.743895 6.054755 1.092048 6.167677 6.313917 2.513251 3.076694 4.682214 4.047548 1.775285 0.000000 7.684193 6.351773 5.380843 8.048923 5.594875 4.777494 5.078108 3.350386 5.825754 6.250384 2.142820 6.069642 6.349795 1.093294 7.538113 6.592511 2.515128 2.514902 6.015267 5.502857 1.774277 1.773417 0.000000 3.569490 6.095603 7.114841 6.831598 5.264507 4.073399 4.261501 4.936694 2.652776 4.574011 6.319109 2.151713 5.920250 7.133705 1.091515 4.962646 6.445633 6.826177 2.495390 3.076740 7.243228 6.887183 8.155934 0.000000 4.772029 6.520322 7.864427 7.901079 6.303758 4.771441 4.954863 5.093122 3.352241 5.592005 6.449084 2.142269 6.757070 6.913824 1.093587 6.185841 6.622150 7.154972 2.515524 2.517110 6.984799 6.438870 7.959325 1.775388 0.000000 5.050463 7.198235 7.901696 8.159355 5.380370 4.217835 4.949177 4.716543 2.637832 5.623985 6.171744 2.155587 7.016920 6.718999 1.091749 5.933337 6.574722 6.658233 3.072676 2.521862 6.576116 6.491619 7.802524 1.774906 1.774933 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:1.1392,2.31,.1458;2.2914,-.1172,-1.9229;1.9216,-2.0051,.2987;3.7032,.2911,.6262;-1.5145,-.5447,2.476;-1.6356,-.0648,.6166;-.17,.0464,-.1681;-2.3538,-1.0497,-.4182;-2.3452,1.3233,.3152;.9801,.5204,.4313;-1.9301,-2.4383,-.5647;-2.4498,1.8839,-1.034;2.1864,-.2733,-.1435;-2.8951,-3.1059,-1.5189;-2.8132,3.3437,-.8819;.9711,.3853,1.5146;-.9065,-2.4412,-.947;-1.9417,-2.9075,.4227;-1.4895,1.7578,-1.5383;-3.2147,1.3171,-1.569;-3.912,-3.0748,-1.1227;-2.8818,-2.6098,-2.4917;-2.6077,-4.1514,-1.6591;-2.0322,3.8758,-.3358;-2.9217,3.7989,-1.8703;-3.756,3.453,-.3423; 0.3931080 0.2450246 0.2042021 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= 1.32D-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= 454 454 454 454 454 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 1 1 -3041.65349623387 -3041.65349623 1 3.034460937164e+03 -1.126853011387e+04 3.164196281776e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324190822 LenY= 11323979682 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. PT91.900S 2024-08-22T19:16:44.000 -101.58488 -101.58385 -101.58327 -101.56611 -88.82383 -77.22062 -19.19360 -19.17519 -19.17346 -10.38367 -10.33962 -10.24995 -10.24857 -10.18232 -10.17827 -9.49954 -9.49858 -9.49795 -9.48100 -7.91176 -7.26499 -7.26397 -7.26339 -7.25379 -7.25361 -7.25283 -7.25271 -7.25211 -7.25210 -7.24579 -7.23563 -7.23538 -6.70094 -5.87629 -5.86833 -5.86815 -4.86375 -4.86280 -4.86082 -1.13071 -1.08292 -1.05826 -0.96301 -0.87219 -0.85633 -0.85311 -0.80668 -0.78119 -0.75321 -0.73576 -0.66317 -0.64813 -0.63661 -0.60312 -0.56956 -0.55226 -0.52878 -0.51833 -0.50112 -0.49900 -0.48652 -0.47350 -0.46089 -0.43967 -0.43596 -0.41929 -0.40801 -0.40247 -0.39842 -0.38827 -0.37436 -0.37135 -0.36798 -0.36195 -0.35978 -0.34972 -0.34881 -0.34232 -0.33785 -0.33292 -0.32522 -0.32372 -0.31738 -0.26461 -0.26406 -0.05922 -0.04384 -0.02376 -0.00573 0.00120 0.00487 0.00714 0.01427 0.02215 0.02660 0.03092 0.03357 0.03844 0.04052 0.04404 0.04804 0.05548 0.06054 0.06146 0.06559 0.07119 0.07388 0.07614 0.07953 0.08342 0.08720 0.09128 0.09488 0.09827 0.10103 0.10413 0.10969 0.11179 0.11754 0.11791 0.11934 0.12444 0.12834 0.13184 0.13533 0.13984 0.14164 0.14732 0.15330 0.15504 0.15783 0.16283 0.16699 0.17247 0.17335 0.18402 0.18732 0.18784 0.18894 0.19484 0.20279 0.20381 0.21071 0.21277 0.21817 0.22230 0.23038 0.23234 0.23832 0.24174 0.24458 0.25187 0.25669 0.26188 0.26528 0.28432 0.28817 0.29147 0.29902 0.31017 0.31619 0.31977 0.32567 0.33047 0.33989 0.34626 0.35344 0.35946 0.36880 0.37196 0.38301 0.38911 0.39288 0.39798 0.40251 0.40661 0.41159 0.42110 0.42234 0.43207 0.44667 0.45472 0.45755 0.46229 0.47325 0.47553 0.48081 0.48615 0.49052 0.49364 0.49674 0.50393 0.51099 0.51830 0.52573 0.53434 0.53843 0.54220 0.54979 0.55371 0.55859 0.56657 0.58636 0.60578 0.61074 0.62357 0.63702 0.64024 0.64774 0.65196 0.66276 0.67607 0.68910 0.70167 0.70686 0.70926 0.71735 0.73990 0.75242 0.75654 0.77098 0.79861 0.81546 0.82484 0.82957 0.84402 0.84601 0.85060 0.85625 0.86495 0.86922 0.87535 0.87957 0.88263 0.89070 0.89336 0.90388 0.91435 0.91893 0.93179 0.93609 0.94616 0.95648 0.95871 0.97416 0.98481 0.99665 1.01114 1.01829 1.03275 1.04029 1.05162 1.06565 1.09364 1.09631 1.11101 1.12483 1.14046 1.14958 1.17189 1.19394 1.20982 1.21954 1.22962 1.24087 1.25107 1.26014 1.27058 1.28902 1.29968 1.30365 1.31296 1.32695 1.34443 1.40932 1.44079 1.44792 1.45485 1.48900 1.50391 1.51218 1.52574 1.53738 1.54224 1.54747 1.55835 1.56506 1.58811 1.59699 1.60599 1.61540 1.62658 1.63120 1.64316 1.65382 1.65821 1.66347 1.70397 1.71765 1.71895 1.73561 1.75035 1.75853 1.77610 1.78860 1.80654 1.82728 1.83157 1.84171 1.84991 1.87124 1.88467 1.90271 1.96906 1.97726 2.00859 2.01400 2.02516 2.04034 2.06790 2.08473 2.08991 2.11551 2.16005 2.16781 2.24042 2.25672 2.25887 2.26530 2.28224 2.29544 2.30932 2.31937 2.32587 2.34004 2.35661 2.37742 2.43497 2.44477 2.45108 2.46105 2.46582 2.48039 2.49175 2.49561 2.51380 2.53902 2.54316 2.55183 2.56264 2.57482 2.57724 2.62046 2.62544 2.62953 2.64023 2.66415 2.67773 2.74747 2.76973 2.79067 2.81773 2.83879 2.83991 2.87700 2.88215 2.90699 2.92176 2.92790 2.94508 2.97321 3.00415 3.00960 3.05487 3.06459 3.09158 3.09739 3.12394 3.21127 3.23370 3.30113 3.34936 3.39723 3.46905 3.76295 3.78975 3.79690 3.79985 3.80292 3.80644 3.81039 3.95529 3.98997 4.04215 4.20282 4.21603 5.02427 5.03916 5.07624 5.09484 5.12343 5.20211 5.44907 5.48824 5.52768 7.21482 8.00086 9.73108 9.75223 9.77416 9.85140 13.94830 13.97411 14.04263 17.36201 17.37318 17.50358 23.39196 23.68405 23.83697 23.84164 23.95261 23.95729 25.85977 25.88347 25.91694 25.94631 25.96650 25.98018 26.07063 26.14038 26.41801 26.47435 26.63602 26.76819 49.88107 49.89130 49.90972 163.33477 189.20601 215.72048 215.74483 215.77556 215.87399 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 0.024072 -0.355207 -0.059177 -0.073522 -0.148086 -0.183725 -0.077259 -0.125238 0.038647 -0.425947 -0.125476 -0.249104 0.842194 -0.483426 -0.539305 0.246195 0.198192 0.199939 0.189913 0.182944 0.155769 0.148607 0.151099 0.161228 0.147920 0.158751 -0.00000 -1.2510 -0.7070 -3.0885 3.4064 -133.0043 -123.6438 -135.7671 0.4933 9.9172 -0.6192 -2.1992 7.1613 -4.9620 0.4933 9.9172 -0.6192 3.7215 -11.7853 -27.5796 -24.4745 6.2440 -17.3977 12.0927 4.0763 -17.1491 4.0538 -3993.9821 -2204.9838 -1224.1223 4.4071 74.3606 8.4033 -0.9727 25.0980 -3.1224 -1013.6927 -885.4163 -593.8171 -4.7192 35.9085 -4.6101 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-ESTREMERA ALCAMI 2024-08-22T00:00:00.000 0 Wavefunction Chlorethoxyfos CONF112 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-3041.6534962 RMSD=1.527e-09 Dipole=0.6424797,-0.5242191,-1.0528528 Quadrupole=-0.0120453,3.0439323,-3.031887,-3.1414271,-6.2261012,-4.3776578 PG=C01 [X(C6H11Cl4O3P1S1)] 0 -1.3487262629 -1.6351166256 1.1797381758 0 -1.9384642321 -0.8436004814 -2.0643567105 0 -1.5226318435 1.9684178713 -1.3183976428 0 -3.6350823763 0.4187444038 -0.0183707317 0 1.4435227497 1.8876044644 1.8241926401 0 1.6755665001 0.3937131003 0.6338457317 0 0.2923666233 -0.0765538837 -0.1671477872 0 2.6233706967 0.5314070691 -0.6465362127 0 2.2071928429 -0.9409575112 1.3099791328 0 -0.9660733142 -0.0366920379 0.3997252211 0 2.4170665666 1.5849587734 -1.6348228034 0 2.3620013138 -2.1965942596 0.5716536096 0 -1.9860351173 0.3297302549 -0.7143097574 0 3.5551598089 1.5011972931 -2.627484717 0 2.4982308939 -3.3005614374 1.5958344643 0 -1.0434347259 0.7129339631 1.189561969 0 1.446289372 1.4194015097 -2.108300397 0 2.3989961531 2.5461331217 -1.1143102008 0 1.4828500734 -2.3389680776 -0.0602928415 0 3.2478435499 -2.101665205 -0.0598065964 0 4.5139511098 1.6527070899 -2.127682734 0 3.5663494549 0.527086261 -3.1209940209 0 3.4338415959 2.2749151374 -3.3903302759 0 1.6003019688 -3.3601424526 2.2135543743 0 2.6367368921 -4.2580032179 1.0858794763 0 3.3590063527 -3.1227403395 2.2434161467 Gaussian 16 22-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=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 324.91316099999995 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:-1.3487,-1.6351,1.1797;-1.9385,-.8436,-2.0644;-1.5226,1.9684,-1.3184;-3.6351,.4187,-.0184;1.4435,1.8876,1.8242;1.6756,.3937,.6338;.2924,-.0766,-.1671;2.6234,.5314,-.6465;2.2072,-.941,1.31;-.9661,-.0367,.3997;2.4171,1.585,-1.6348;2.362,-2.1966,.5717;-1.986,.3297,-.7143;3.5552,1.5012,-2.6275;2.4982,-3.3006,1.5958;-1.0434,.7129,1.1896;1.4463,1.4194,-2.1083;2.399,2.5461,-1.1143;1.4829,-2.339,-.0603;3.2478,-2.1017,-.0598;4.514,1.6527,-2.1277;3.5663,.5271,-3.121;3.4338,2.2749,-3.3903;1.6003,-3.3601,2.2136;2.6367,-4.258,1.0859;3.359,-3.1227,2.2434; 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 CONF112 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 2028.2541314874 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 -0.0347327902 0.000000 3.390935 0.000000 4.388210 2.938846 0.000000 3.298672 2.942463 2.924723 0.000000 4.541095 5.832507 4.322092 5.598644 0.000000 3.682458 4.676800 4.064409 5.350608 1.924183 0.000000 2.633706 3.027271 2.966733 3.961352 3.024651 1.666128 0.000000 4.879207 4.971036 4.439114 6.290908 3.055456 1.598959 2.456219 0.000000 3.625380 5.346222 5.411508 6.143735 2.974621 1.587806 2.568201 2.483750 0.000000 1.819287 2.769178 2.698549 2.739678 3.396789 2.686693 1.380799 3.781733 3.422846 0.000000 5.698406 5.005302 3.970943 6.371929 3.606129 2.667535 3.070675 1.459193 3.885378 4.267877 0.000000 3.801910 5.222370 6.000833 6.569105 4.369569 2.680439 3.053488 2.999048 1.464826 3.971249 4.378552 0.000000 2.802535 1.789300 1.806921 1.792097 4.542338 3.902428 2.378144 4.614313 4.826547 1.554240 4.670144 5.190514 0.000000 6.955538 5.999591 5.264596 7.725203 4.942242 3.923731 4.380454 2.394344 4.825428 5.654260 1.512498 5.033068 5.978078 0.000000 4.212591 6.254432 7.240320 7.352308 5.299210 3.905107 4.285810 4.441607 2.394608 4.907639 5.857648 1.512035 6.214855 6.481544 0.000000 2.367835 3.716432 2.845300 2.874419 2.822687 2.793509 2.061145 4.104835 3.649169 1.091680 4.551115 4.521522 2.158719 6.028124 5.368109 0.000000 5.287097 4.071814 3.120875 5.584752 3.960268 2.936660 2.708781 2.076249 4.223139 3.772253 1.092702 4.593050 3.861534 2.173379 6.091408 4.192102 0.000000 6.065553 5.586273 3.969203 6.491300 3.159334 2.865713 3.494781 2.080451 4.251325 4.504107 1.093214 5.033618 4.929598 2.172165 6.445042 4.529766 1.779098 0.000000 3.170317 4.237663 5.400863 5.813774 4.627823 2.826042 2.558747 3.143807 2.087283 3.392538 4.330024 1.092032 4.425252 5.062787 2.167583 4.154318 4.280305 5.080796 0.000000 4.783575 5.700766 6.395863 7.329997 4.766477 3.029872 3.584333 2.768987 2.075213 4.715122 4.094150 1.092003 5.808059 4.434866 2.177250 5.281852 4.454193 4.840924 1.780875 0.000000 7.491315 6.918759 6.098766 8.507562 5.009993 4.155422 4.965462 2.650548 4.885258 6.266780 2.155093 5.170534 6.782161 1.091805 6.516332 6.540017 3.076582 2.509615 5.421729 4.469279 0.000000 6.879636 5.770463 5.587891 7.842106 5.550880 4.206147 4.450680 2.648050 4.861685 5.766816 2.156073 4.743895 6.054755 1.092048 6.167677 6.313917 2.513251 3.076694 4.682214 4.047548 1.775285 0.000000 7.684193 6.351773 5.380843 8.048923 5.594875 4.777494 5.078108 3.350386 5.825754 6.250384 2.142820 6.069642 6.349795 1.093294 7.538113 6.592511 2.515128 2.514902 6.015267 5.502857 1.774277 1.773417 0.000000 3.569490 6.095603 7.114841 6.831598 5.264507 4.073399 4.261501 4.936694 2.652776 4.574011 6.319109 2.151713 5.920250 7.133705 1.091515 4.962646 6.445633 6.826177 2.495390 3.076740 7.243228 6.887183 8.155934 0.000000 4.772029 6.520322 7.864427 7.901079 6.303758 4.771441 4.954863 5.093122 3.352241 5.592005 6.449084 2.142269 6.757070 6.913824 1.093587 6.185841 6.622150 7.154972 2.515524 2.517110 6.984799 6.438870 7.959325 1.775388 0.000000 5.050463 7.198235 7.901696 8.159355 5.380370 4.217835 4.949177 4.716543 2.637832 5.623985 6.171744 2.155587 7.016920 6.718999 1.091749 5.933337 6.574722 6.658233 3.072676 2.521862 6.576116 6.491619 7.802524 1.774906 1.774933 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:1.1392,2.31,.1458;2.2914,-.1172,-1.9229;1.9216,-2.0051,.2987;3.7032,.2911,.6262;-1.5145,-.5447,2.476;-1.6356,-.0648,.6166;-.17,.0464,-.1681;-2.3538,-1.0497,-.4182;-2.3452,1.3233,.3152;.9801,.5204,.4313;-1.9301,-2.4383,-.5647;-2.4498,1.8839,-1.034;2.1864,-.2733,-.1435;-2.8951,-3.1059,-1.5189;-2.8132,3.3437,-.8819;.9711,.3853,1.5146;-.9065,-2.4412,-.947;-1.9417,-2.9075,.4227;-1.4895,1.7578,-1.5383;-3.2147,1.3171,-1.569;-3.912,-3.0748,-1.1227;-2.8818,-2.6098,-2.4917;-2.6077,-4.1514,-1.6591;-2.0322,3.8758,-.3358;-2.9217,3.7989,-1.8703;-3.756,3.453,-.3423; 0.3931080 0.2450246 0.2042021 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= 1.32D-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= 454 454 454 454 454 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 1 1 -3041.65349623387 -3041.65349623 1 3.034460937164e+03 -1.126853011387e+04 3.164196281776e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324190822 LenY= 11323979682 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 4.9626 249.84 0.0002 0.000 84 86 -0.19478 85 86 0.67424 -3041.47112381 2 Singlet-A 4.9997 247.98 0.0002 0.000 84 86 0.67467 85 86 0.19479 3 Singlet-A 5.3259 232.79 0.0013 0.000 84 87 -0.37032 85 87 0.59442 4 Singlet-A 5.3654 231.08 0.0014 0.000 84 87 0.59473 85 87 0.37097 5 Singlet-A 5.8529 211.83 0.0162 0.000 85 88 0.67591 85 89 0.10177 85 91 -0.13424 6 Singlet-A 5.8812 210.81 0.0280 0.000 84 88 0.66728 84 89 0.12300 84 91 -0.12922 7 Singlet-A 5.8914 210.45 0.0027 0.000 81 86 -0.27754 82 86 -0.20736 83 86 0.59671 8 Singlet-A 6.1443 201.79 0.0088 0.000 77 86 0.12122 81 86 0.22991 82 86 0.56739 83 86 0.28599 9 Singlet-A 6.2678 197.81 0.0270 0.000 85 88 -0.16797 85 89 0.52912 85 91 -0.31609 85 92 0.16994 85 93 -0.11583 10 Singlet-A 6.2845 197.28 0.0246 0.000 81 86 -0.17035 84 88 -0.16169 84 89 0.45337 84 90 0.18643 84 91 -0.31049 84 92 0.18411 84 93 -0.11689 PT5540.600S 2024-08-22T19:28:19.000 -101.58488 -101.58385 -101.58327 -101.56611 -88.82383 -77.22062 -19.19360 -19.17519 -19.17346 -10.38367 -10.33962 -10.24995 -10.24857 -10.18232 -10.17827 -9.49954 -9.49858 -9.49795 -9.48100 -7.91176 -7.26499 -7.26397 -7.26339 -7.25379 -7.25361 -7.25283 -7.25271 -7.25211 -7.25210 -7.24579 -7.23563 -7.23538 -6.70094 -5.87629 -5.86833 -5.86815 -4.86375 -4.86280 -4.86082 -1.13071 -1.08292 -1.05826 -0.96301 -0.87219 -0.85633 -0.85311 -0.80668 -0.78119 -0.75321 -0.73576 -0.66317 -0.64813 -0.63661 -0.60312 -0.56956 -0.55226 -0.52878 -0.51833 -0.50112 -0.49900 -0.48652 -0.47350 -0.46089 -0.43967 -0.43596 -0.41929 -0.40801 -0.40247 -0.39842 -0.38827 -0.37436 -0.37135 -0.36798 -0.36195 -0.35978 -0.34972 -0.34881 -0.34232 -0.33785 -0.33292 -0.32522 -0.32372 -0.31738 -0.26461 -0.26406 -0.05922 -0.04384 -0.02376 -0.00573 0.00120 0.00487 0.00714 0.01427 0.02215 0.02660 0.03092 0.03357 0.03844 0.04052 0.04404 0.04804 0.05548 0.06054 0.06146 0.06559 0.07119 0.07388 0.07614 0.07953 0.08342 0.08720 0.09128 0.09488 0.09827 0.10103 0.10413 0.10969 0.11179 0.11754 0.11791 0.11934 0.12444 0.12834 0.13184 0.13533 0.13984 0.14164 0.14732 0.15330 0.15504 0.15783 0.16283 0.16699 0.17247 0.17335 0.18402 0.18732 0.18784 0.18894 0.19484 0.20279 0.20381 0.21071 0.21277 0.21817 0.22230 0.23038 0.23234 0.23832 0.24174 0.24458 0.25187 0.25669 0.26188 0.26528 0.28432 0.28817 0.29147 0.29902 0.31017 0.31619 0.31977 0.32567 0.33047 0.33989 0.34626 0.35344 0.35946 0.36880 0.37196 0.38301 0.38911 0.39288 0.39798 0.40251 0.40661 0.41159 0.42110 0.42234 0.43207 0.44667 0.45472 0.45755 0.46229 0.47325 0.47553 0.48081 0.48615 0.49052 0.49364 0.49674 0.50393 0.51099 0.51830 0.52573 0.53434 0.53843 0.54220 0.54979 0.55371 0.55859 0.56657 0.58636 0.60578 0.61074 0.62357 0.63702 0.64024 0.64774 0.65196 0.66276 0.67607 0.68910 0.70167 0.70686 0.70926 0.71735 0.73990 0.75242 0.75654 0.77098 0.79861 0.81546 0.82484 0.82957 0.84402 0.84601 0.85060 0.85625 0.86495 0.86922 0.87535 0.87957 0.88263 0.89070 0.89336 0.90388 0.91435 0.91893 0.93179 0.93609 0.94616 0.95648 0.95871 0.97416 0.98481 0.99665 1.01114 1.01829 1.03275 1.04029 1.05162 1.06565 1.09364 1.09631 1.11101 1.12483 1.14046 1.14958 1.17189 1.19394 1.20982 1.21954 1.22962 1.24087 1.25107 1.26014 1.27058 1.28902 1.29968 1.30365 1.31296 1.32695 1.34443 1.40932 1.44079 1.44792 1.45485 1.48900 1.50391 1.51218 1.52574 1.53738 1.54224 1.54747 1.55835 1.56506 1.58811 1.59699 1.60599 1.61540 1.62658 1.63120 1.64316 1.65382 1.65821 1.66347 1.70397 1.71765 1.71895 1.73561 1.75035 1.75853 1.77610 1.78860 1.80654 1.82728 1.83157 1.84171 1.84991 1.87124 1.88467 1.90271 1.96906 1.97726 2.00859 2.01400 2.02516 2.04034 2.06790 2.08473 2.08991 2.11551 2.16005 2.16781 2.24042 2.25672 2.25887 2.26530 2.28224 2.29544 2.30932 2.31937 2.32587 2.34004 2.35661 2.37742 2.43497 2.44477 2.45108 2.46105 2.46582 2.48039 2.49175 2.49561 2.51380 2.53902 2.54316 2.55183 2.56264 2.57482 2.57724 2.62046 2.62544 2.62953 2.64023 2.66415 2.67773 2.74747 2.76973 2.79067 2.81773 2.83879 2.83991 2.87700 2.88215 2.90699 2.92176 2.92790 2.94508 2.97321 3.00415 3.00960 3.05487 3.06459 3.09158 3.09739 3.12394 3.21127 3.23370 3.30113 3.34936 3.39723 3.46905 3.76295 3.78975 3.79690 3.79985 3.80292 3.80644 3.81039 3.95529 3.98997 4.04215 4.20282 4.21603 5.02427 5.03916 5.07624 5.09484 5.12343 5.20211 5.44907 5.48824 5.52768 7.21482 8.00086 9.73108 9.75223 9.77416 9.85140 13.94830 13.97411 14.04263 17.36201 17.37318 17.50358 23.39196 23.68405 23.83697 23.84164 23.95261 23.95729 25.85977 25.88347 25.91694 25.94631 25.96650 25.98018 26.07063 26.14038 26.41801 26.47435 26.63602 26.76819 49.88107 49.89130 49.90972 163.33477 189.20601 215.72048 215.74483 215.77556 215.87399 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 0.024072 -0.355207 -0.059177 -0.073522 -0.148086 -0.183725 -0.077259 -0.125238 0.038647 -0.425947 -0.125476 -0.249104 0.842194 -0.483426 -0.539305 0.246195 0.198192 0.199939 0.189913 0.182944 0.155769 0.148607 0.151099 0.161228 0.147920 0.158751 -0.00000 -1.2510 -0.7070 -3.0885 3.4064 -133.0043 -123.6438 -135.7671 0.4933 9.9172 -0.6192 -2.1992 7.1613 -4.9620 0.4933 9.9172 -0.6192 3.7215 -11.7853 -27.5796 -24.4745 6.2440 -17.3977 12.0927 4.0763 -17.1491 4.0538 -3993.9821 -2204.9838 -1224.1223 4.4071 74.3606 8.4033 -0.9727 25.0980 -3.1224 -1013.6927 -885.4163 -593.8171 -4.7192 35.9085 -4.6101 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-ESTREMERA ALCAMI 2024-08-22T00:00:00.000 0 Electronic spectrum Chlorethoxyfos CONF112 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-3041.6534962 RMSD=1.566e-09 PG=C01 [X(C6H11Cl4O3P1S1)] 0 -1.3487262629 -1.6351166256 1.1797381758 0 -1.9384642321 -0.8436004814 -2.0643567105 0 -1.5226318435 1.9684178713 -1.3183976428 0 -3.6350823763 0.4187444038 -0.0183707317 0 1.4435227497 1.8876044644 1.8241926401 0 1.6755665001 0.3937131003 0.6338457317 0 0.2923666233 -0.0765538837 -0.1671477872 0 2.6233706967 0.5314070691 -0.6465362127 0 2.2071928429 -0.9409575112 1.3099791328 0 -0.9660733142 -0.0366920379 0.3997252211 0 2.4170665666 1.5849587734 -1.6348228034 0 2.3620013138 -2.1965942596 0.5716536096 0 -1.9860351173 0.3297302549 -0.7143097574 0 3.5551598089 1.5011972931 -2.627484717 0 2.4982308939 -3.3005614374 1.5958344643 0 -1.0434347259 0.7129339631 1.189561969 0 1.446289372 1.4194015097 -2.108300397 0 2.3989961531 2.5461331217 -1.1143102008 0 1.4828500734 -2.3389680776 -0.0602928415 0 3.2478435499 -2.101665205 -0.0598065964 0 4.5139511098 1.6527070899 -2.127682734 0 3.5663494549 0.527086261 -3.1209940209 0 3.4338415959 2.2749151374 -3.3903302759 0 1.6003019688 -3.3601424526 2.2135543743 0 2.6367368921 -4.2580032179 1.0858794763 0 3.3590063527 -3.1227403395 2.2434161467 Gaussian 16 22-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=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 324.91316099999995 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:-1.3487,-1.6351,1.1797;-1.9385,-.8436,-2.0644;-1.5226,1.9684,-1.3184;-3.6351,.4187,-.0184;1.4435,1.8876,1.8242;1.6756,.3937,.6338;.2924,-.0766,-.1671;2.6234,.5314,-.6465;2.2072,-.941,1.31;-.9661,-.0367,.3997;2.4171,1.585,-1.6348;2.362,-2.1966,.5717;-1.986,.3297,-.7143;3.5552,1.5012,-2.6275;2.4982,-3.3006,1.5958;-1.0434,.7129,1.1896;1.4463,1.4194,-2.1083;2.399,2.5461,-1.1143;1.4829,-2.339,-.0603;3.2478,-2.1017,-.0598;4.514,1.6527,-2.1277;3.5663,.5271,-3.121;3.4338,2.2749,-3.3903;1.6003,-3.3601,2.2136;2.6367,-4.258,1.0859;3.359,-3.1227,2.2434; 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 CONF112 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 2028.2541314874 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 -0.0347327902 0.000000 3.390935 0.000000 4.388210 2.938846 0.000000 3.298672 2.942463 2.924723 0.000000 4.541095 5.832507 4.322092 5.598644 0.000000 3.682458 4.676800 4.064409 5.350608 1.924183 0.000000 2.633706 3.027271 2.966733 3.961352 3.024651 1.666128 0.000000 4.879207 4.971036 4.439114 6.290908 3.055456 1.598959 2.456219 0.000000 3.625380 5.346222 5.411508 6.143735 2.974621 1.587806 2.568201 2.483750 0.000000 1.819287 2.769178 2.698549 2.739678 3.396789 2.686693 1.380799 3.781733 3.422846 0.000000 5.698406 5.005302 3.970943 6.371929 3.606129 2.667535 3.070675 1.459193 3.885378 4.267877 0.000000 3.801910 5.222370 6.000833 6.569105 4.369569 2.680439 3.053488 2.999048 1.464826 3.971249 4.378552 0.000000 2.802535 1.789300 1.806921 1.792097 4.542338 3.902428 2.378144 4.614313 4.826547 1.554240 4.670144 5.190514 0.000000 6.955538 5.999591 5.264596 7.725203 4.942242 3.923731 4.380454 2.394344 4.825428 5.654260 1.512498 5.033068 5.978078 0.000000 4.212591 6.254432 7.240320 7.352308 5.299210 3.905107 4.285810 4.441607 2.394608 4.907639 5.857648 1.512035 6.214855 6.481544 0.000000 2.367835 3.716432 2.845300 2.874419 2.822687 2.793509 2.061145 4.104835 3.649169 1.091680 4.551115 4.521522 2.158719 6.028124 5.368109 0.000000 5.287097 4.071814 3.120875 5.584752 3.960268 2.936660 2.708781 2.076249 4.223139 3.772253 1.092702 4.593050 3.861534 2.173379 6.091408 4.192102 0.000000 6.065553 5.586273 3.969203 6.491300 3.159334 2.865713 3.494781 2.080451 4.251325 4.504107 1.093214 5.033618 4.929598 2.172165 6.445042 4.529766 1.779098 0.000000 3.170317 4.237663 5.400863 5.813774 4.627823 2.826042 2.558747 3.143807 2.087283 3.392538 4.330024 1.092032 4.425252 5.062787 2.167583 4.154318 4.280305 5.080796 0.000000 4.783575 5.700766 6.395863 7.329997 4.766477 3.029872 3.584333 2.768987 2.075213 4.715122 4.094150 1.092003 5.808059 4.434866 2.177250 5.281852 4.454193 4.840924 1.780875 0.000000 7.491315 6.918759 6.098766 8.507562 5.009993 4.155422 4.965462 2.650548 4.885258 6.266780 2.155093 5.170534 6.782161 1.091805 6.516332 6.540017 3.076582 2.509615 5.421729 4.469279 0.000000 6.879636 5.770463 5.587891 7.842106 5.550880 4.206147 4.450680 2.648050 4.861685 5.766816 2.156073 4.743895 6.054755 1.092048 6.167677 6.313917 2.513251 3.076694 4.682214 4.047548 1.775285 0.000000 7.684193 6.351773 5.380843 8.048923 5.594875 4.777494 5.078108 3.350386 5.825754 6.250384 2.142820 6.069642 6.349795 1.093294 7.538113 6.592511 2.515128 2.514902 6.015267 5.502857 1.774277 1.773417 0.000000 3.569490 6.095603 7.114841 6.831598 5.264507 4.073399 4.261501 4.936694 2.652776 4.574011 6.319109 2.151713 5.920250 7.133705 1.091515 4.962646 6.445633 6.826177 2.495390 3.076740 7.243228 6.887183 8.155934 0.000000 4.772029 6.520322 7.864427 7.901079 6.303758 4.771441 4.954863 5.093122 3.352241 5.592005 6.449084 2.142269 6.757070 6.913824 1.093587 6.185841 6.622150 7.154972 2.515524 2.517110 6.984799 6.438870 7.959325 1.775388 0.000000 5.050463 7.198235 7.901696 8.159355 5.380370 4.217835 4.949177 4.716543 2.637832 5.623985 6.171744 2.155587 7.016920 6.718999 1.091749 5.933337 6.574722 6.658233 3.072676 2.521862 6.576116 6.491619 7.802524 1.774906 1.774933 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:1.1392,2.31,.1458;2.2914,-.1172,-1.9229;1.9216,-2.0051,.2987;3.7032,.2911,.6262;-1.5145,-.5447,2.476;-1.6356,-.0648,.6166;-.17,.0464,-.1681;-2.3538,-1.0497,-.4182;-2.3452,1.3233,.3152;.9801,.5204,.4313;-1.9301,-2.4383,-.5647;-2.4498,1.8839,-1.034;2.1864,-.2733,-.1435;-2.8951,-3.1059,-1.5189;-2.8132,3.3437,-.8819;.9711,.3853,1.5146;-.9065,-2.4412,-.947;-1.9417,-2.9075,.4227;-1.4895,1.7578,-1.5383;-3.2147,1.3171,-1.569;-3.912,-3.0748,-1.1227;-2.8818,-2.6098,-2.4917;-2.6077,-4.1514,-1.6591;-2.0322,3.8758,-.3358;-2.9217,3.7989,-1.8703;-3.756,3.453,-.3423; 0.3931080 0.2450246 0.2042021 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= 8.02D-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= 805 805 805 805 805 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 1 1 -3041.65631811349 -3041.74123759306 -0.084919479563 -3041.73533116221 0.005906430848 -3041.74428160679 -0.008950444583 -3041.74447503395 -0.000193427158 -3041.74449854839 -0.000023514441 -3041.74450004836 -0.000001499970 -3041.74450016499 -0.000000116630 -3041.74450019710 -0.000000032109 -3041.74450019802 -0.000000000921 -3041.74450019767 0.000000000354 -3041.74450019808 -0.000000000415 -3041.74450019806 0.000000000024 -3041.74450020 13 3.034177394364e+03 -1.126916299520e+04 3.165021701943e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323255390 LenY= 11322578884 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. PT5309.300S 2024-08-22T19:39:25.000 -101.58138 -101.58048 -101.58032 -101.56279 -88.81975 -77.20418 -19.18971 -19.17277 -19.17144 -10.37884 -10.33344 -10.24683 -10.24617 -10.18038 -10.17682 -9.49618 -9.49535 -9.49514 -9.47783 -7.90713 -7.26077 -7.25989 -7.25971 -7.25085 -7.25071 -7.25003 -7.24992 -7.24976 -7.24975 -7.24183 -7.23285 -7.23264 -6.68057 -5.87063 -5.86434 -5.86420 -4.84395 -4.84286 -4.84058 -1.12154 -1.07551 -1.05203 -0.95637 -0.86710 -0.85224 -0.84871 -0.80144 -0.77884 -0.74708 -0.72861 -0.65869 -0.64568 -0.63155 -0.59797 -0.56480 -0.54755 -0.52408 -0.51427 -0.49911 -0.49694 -0.48235 -0.46984 -0.45782 -0.43744 -0.43358 -0.41714 -0.40684 -0.40109 -0.39699 -0.38630 -0.37249 -0.36925 -0.36649 -0.35958 -0.35813 -0.34720 -0.34670 -0.34052 -0.33605 -0.33150 -0.32355 -0.32186 -0.31553 -0.26281 -0.26223 -0.05961 -0.04277 -0.02336 -0.00603 -0.00009 0.00532 0.00720 0.01375 0.02186 0.02694 0.03038 0.03287 0.03709 0.03900 0.04322 0.04764 0.05497 0.05956 0.05990 0.06426 0.06863 0.07112 0.07286 0.07773 0.07901 0.08393 0.08784 0.09054 0.09484 0.09891 0.10287 0.10716 0.10853 0.11393 0.11488 0.11614 0.12008 0.12408 0.12846 0.13239 0.13684 0.13835 0.14385 0.14813 0.14995 0.15216 0.15559 0.16031 0.16324 0.16853 0.17410 0.17715 0.18014 0.18394 0.18765 0.19001 0.19195 0.19548 0.20391 0.20891 0.21216 0.21668 0.22205 0.22509 0.23171 0.23340 0.23407 0.24308 0.24597 0.25140 0.25779 0.26309 0.26862 0.27233 0.27400 0.28470 0.28750 0.29032 0.29441 0.29705 0.29978 0.30167 0.30351 0.30657 0.31008 0.31400 0.31681 0.32284 0.32436 0.32770 0.33188 0.33333 0.33580 0.33864 0.34072 0.34479 0.35215 0.35747 0.36184 0.36597 0.36922 0.37874 0.38067 0.38324 0.39016 0.39761 0.40047 0.40218 0.40609 0.40743 0.41195 0.41687 0.42101 0.42231 0.42999 0.43419 0.43711 0.43988 0.44717 0.45880 0.46126 0.46611 0.47024 0.47895 0.48498 0.49098 0.49545 0.49885 0.50965 0.51217 0.52089 0.52826 0.53393 0.53926 0.54095 0.55424 0.55894 0.55928 0.56741 0.57178 0.57927 0.58345 0.58803 0.59370 0.60008 0.60981 0.61129 0.61693 0.62589 0.63199 0.63885 0.64232 0.64768 0.65287 0.66076 0.67142 0.67603 0.68557 0.69003 0.69765 0.69890 0.70440 0.71210 0.72311 0.73524 0.73867 0.74731 0.75358 0.76275 0.76629 0.77494 0.78884 0.79162 0.80185 0.80357 0.81399 0.82111 0.83536 0.84074 0.84280 0.84950 0.86583 0.86903 0.86990 0.87523 0.88691 0.88772 0.89863 0.91202 0.92406 0.93451 0.95618 0.96082 0.97215 0.97439 0.98649 0.99332 0.99882 1.01505 1.03526 1.04087 1.04555 1.04856 1.05685 1.06548 1.07074 1.07627 1.08308 1.08435 1.09025 1.09636 1.09802 1.10431 1.10777 1.11689 1.12458 1.12572 1.13116 1.13231 1.13878 1.14268 1.14645 1.14691 1.15727 1.16102 1.16424 1.16844 1.17395 1.18101 1.18412 1.18812 1.19318 1.19620 1.19842 1.20283 1.20655 1.21421 1.21921 1.22371 1.22950 1.24296 1.24625 1.24797 1.25931 1.26407 1.26831 1.27532 1.27866 1.28543 1.29093 1.29790 1.30752 1.32075 1.32263 1.33062 1.33293 1.34536 1.34794 1.35694 1.36395 1.36919 1.37218 1.37647 1.38327 1.38773 1.39083 1.41364 1.41548 1.42495 1.43648 1.44030 1.45453 1.46510 1.48029 1.48846 1.49554 1.49830 1.50530 1.50828 1.51460 1.52932 1.54491 1.55089 1.58471 1.60755 1.62041 1.63693 1.64386 1.65634 1.65852 1.67400 1.68097 1.69469 1.70980 1.72711 1.73152 1.73354 1.74030 1.77209 1.78484 1.79808 1.81274 1.81644 1.83000 1.84034 1.86454 1.87925 1.89268 1.89293 1.92068 1.92988 1.93532 1.94702 1.95818 1.97753 1.98473 1.99583 2.00131 2.01746 2.02576 2.03783 2.04932 2.05444 2.05948 2.06263 2.06739 2.07915 2.08633 2.09061 2.09580 2.10441 2.10810 2.11145 2.11611 2.12627 2.13379 2.13963 2.14955 2.15686 2.16431 2.17654 2.19410 2.19678 2.19751 2.20485 2.21872 2.22579 2.23292 2.25373 2.25991 2.26855 2.28282 2.29031 2.29595 2.30297 2.32210 2.33219 2.33856 2.35308 2.36491 2.37121 2.38931 2.39985 2.41493 2.43653 2.44102 2.45289 2.45918 2.46993 2.48001 2.48806 2.50491 2.51474 2.52863 2.55625 2.58293 2.63110 2.64747 2.65874 2.66471 2.67301 2.68955 2.74432 2.77491 2.79749 2.80328 2.83727 2.85630 2.86823 2.87959 2.88235 2.89359 2.91940 2.92741 2.93483 2.96284 2.96753 2.98395 2.99534 3.00372 3.02890 3.04835 3.05872 3.07440 3.08073 3.09432 3.10222 3.10865 3.13377 3.16290 3.17715 3.18559 3.19924 3.20664 3.21689 3.22394 3.23523 3.25367 3.27664 3.29316 3.30367 3.31334 3.33986 3.34791 3.35710 3.36938 3.37174 3.40461 3.41892 3.45075 3.49986 3.51044 3.52559 3.55456 3.57267 3.59417 3.61107 3.62748 3.63925 3.64376 3.64824 3.66999 3.68763 3.69246 3.69792 3.74089 3.74525 3.80927 3.82474 3.83449 3.84459 3.85418 3.87044 3.89865 3.91581 3.92957 3.94764 3.97621 4.06220 4.07435 4.08326 4.08767 4.12354 4.13400 4.22000 4.23848 4.25675 4.27633 4.28589 4.29262 4.30339 4.30745 4.31204 4.32028 4.35508 4.36627 4.37533 4.38679 4.41996 4.43665 4.47572 4.48833 4.49990 4.52393 4.54543 4.54911 4.55968 4.57374 4.60380 4.61177 4.65179 4.66182 4.67706 4.68189 4.70940 4.73029 4.75051 4.77582 4.81191 4.86606 4.88770 5.10347 5.10568 5.11759 5.14430 5.15145 5.15337 5.16340 5.17026 5.17579 5.18636 5.19095 5.20272 5.20753 5.22128 5.22357 5.22976 5.23853 5.24804 5.25125 5.25562 5.26783 5.28715 5.30329 5.31426 5.31768 5.32762 5.32958 5.36897 5.39272 5.43049 5.44738 5.44997 5.49741 5.52448 5.52836 5.53386 5.57688 5.59318 5.60563 5.61283 5.62570 5.63918 5.69138 5.72961 5.73193 5.74171 5.75070 5.76151 5.78114 5.81398 5.84562 5.84725 5.85697 5.91499 5.93956 5.94408 6.00780 6.25678 6.32791 6.34061 6.43314 6.57513 7.11160 7.13015 7.18950 7.19574 7.20130 7.20389 7.30034 7.38236 7.40439 7.41244 7.42121 7.43085 7.55800 7.70794 7.72444 7.72736 7.73375 7.86074 7.87151 7.87638 7.93740 7.94645 8.09867 8.18773 8.20186 8.21515 8.23713 8.24264 8.27050 8.29491 8.38224 8.39244 9.99666 10.01053 10.04717 10.06318 14.23775 14.27592 14.31456 14.37894 14.39454 14.41081 14.43970 14.44382 14.46183 14.47338 14.48900 14.57635 14.67978 14.78341 14.84142 14.89452 14.92120 14.97873 17.49898 17.53177 17.84573 23.77658 24.21847 24.22106 24.27288 24.48630 24.49166 26.02944 26.10396 26.18097 26.24747 26.32472 26.51664 26.68438 26.75104 27.92852 28.04031 28.13452 28.25612 50.16640 50.17820 50.19857 164.35966 189.43714 216.02565 216.04303 216.09335 216.12128 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 -0.518333 -0.563333 -0.554922 -0.507284 -0.713099 1.304727 -0.354401 -0.593657 -0.468115 0.689332 -0.007836 0.085077 1.297671 -0.488748 -0.552347 0.225505 0.218969 0.193519 0.211285 0.179803 0.149854 0.147663 0.151382 0.163294 0.151571 0.152423 -0.00000 -1.2975 -0.6521 -3.0942 3.4180 -131.5163 -123.0240 -134.9174 0.2289 9.5516 -0.4464 -1.6971 6.7952 -5.0982 0.2289 9.5516 -0.4464 3.1971 -10.9974 -26.6418 -23.7926 6.1509 -16.8375 11.8682 3.9222 -16.1606 3.4942 -3966.3410 -2205.5917 -1222.5877 2.8112 69.5805 5.7587 -0.5106 21.7978 -2.6077 -1009.3751 -880.6393 -592.5695 -3.6849 33.7688 -4.6771 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-ESTREMERA ALCAMI 2024-08-22T00:00:00.000 0 Single Point Chlorethoxyfos CONF112 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-3041.7445002 RMSD=8.039e-10 Dipole=0.6576464,-0.5439657,-1.0392022 Quadrupole=0.2403658,2.7112787,-2.9516446,-3.1823354,-5.8407822,-4.3597189 PG=C01 [X(C6H11Cl4O3P1S1)] 0 -1.3487262629 -1.6351166256 1.1797381758 0 -1.9384642321 -0.8436004814 -2.0643567105 0 -1.5226318435 1.9684178713 -1.3183976428 0 -3.6350823763 0.4187444038 -0.0183707317 0 1.4435227497 1.8876044644 1.8241926401 0 1.6755665001 0.3937131003 0.6338457317 0 0.2923666233 -0.0765538837 -0.1671477872 0 2.6233706967 0.5314070691 -0.6465362127 0 2.2071928429 -0.9409575112 1.3099791328 0 -0.9660733142 -0.0366920379 0.3997252211 0 2.4170665666 1.5849587734 -1.6348228034 0 2.3620013138 -2.1965942596 0.5716536096 0 -1.9860351173 0.3297302549 -0.7143097574 0 3.5551598089 1.5011972931 -2.627484717 0 2.4982308939 -3.3005614374 1.5958344643 0 -1.0434347259 0.7129339631 1.189561969 0 1.446289372 1.4194015097 -2.108300397 0 2.3989961531 2.5461331217 -1.1143102008 0 1.4828500734 -2.3389680776 -0.0602928415 0 3.2478435499 -2.101665205 -0.0598065964 0 4.5139511098 1.6527070899 -2.127682734 0 3.5663494549 0.527086261 -3.1209940209 0 3.4338415959 2.2749151374 -3.3903302759 0 1.6003019688 -3.3601424526 2.2135543743 0 2.6367368921 -4.2580032179 1.0858794763 0 3.3590063527 -3.1227403395 2.2434161467