Gaussian 16 GINC-GARGANTA ALCAMI Optimization Tetrachlorvinphos CONF86 octanol EM64L-G16RevC.01 24-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 28 28 92 92 512 (5D, 7F) 6-311+G(d,p) 78 78 C1[X(C10H9Cl4O4P)] C1[X(C10H9Cl4O4P)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 356.8903609999999 0 1 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;1;2;3;4;6;7;8;9;5;20;21;22;23;24;25;26;27;28/rA:28nCl0Cl0Cl0Cl0P0O0O0O0O0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3285,-.4014,2.7132;3.6441,.0727,-2.0327;4.2426,-1.8652,.3771;-2.2152,3.604,-.0676;-2.4668,-.393,-.6897;-1.9664,.7023,.4011;-1.5022,-1.6299,-.4448;-3.8579,-.8024,-.0714;-2.5479,.1094,-2.0699;.459,.5823,.3128;-.7848,1.3712,.2515;.7457,-.2797,1.3716;1.374,.6733,-.7287;2.5452,-.0667,-.7199;1.9068,-1.0282,1.3896;2.8077,-.9242,.3405;-.7745,2.688,.0815;-.6833,-2.1883,-1.4812;-4.016,-1.3187,1.2581;1.155,1.318,-1.5695;2.1196,-1.6889,2.2186;.1466,3.252,.0346;-.2321,-1.4205,-2.1075;-1.271,-2.8609,-2.1049;.1036,-2.7534,-.9883;-3.8242,-.5457,2.0014;-3.3636,-2.1726,1.4378;-5.0501,-1.6421,1.342; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6488736/Gau-2420815.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6488736/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 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 Tetrachlorvinphos CONF86 octanol 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 35 35 35 35 31 16 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 3 4 5 5 5 5 6 7 8 10 10 10 11 12 13 13 14 15 15 17 18 18 18 19 19 19 12 14 16 17 6 7 8 9 11 18 19 11 12 13 17 15 14 20 16 16 21 22 23 24 25 26 27 28 1.723 1.7176 1.7163 1.7137 1.6248 1.5876 1.5764 1.471 1.3661 1.434 1.435 1.4741 1.3951 1.3893 1.3278 1.3816 1.3854 1.0819 1.3889 1.3867 1.0812 1.0811 1.0887 1.0894 1.087 1.0894 1.0895 1.0867 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 7 7 8 5 5 5 11 11 12 6 6 10 1 1 10 10 10 14 2 2 13 12 12 16 3 3 14 4 4 11 7 7 7 23 23 24 8 8 8 26 26 27 5 5 5 5 5 5 6 7 8 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 7 8 9 8 9 9 11 18 19 12 13 13 10 17 17 10 15 15 14 20 20 13 16 16 16 21 21 14 15 15 11 22 22 23 24 25 24 25 25 26 27 28 27 28 28 103.5639 100.5729 114.6244 105.8666 116.3794 114.0802 121.5311 122.6049 123.6417 122.3817 119.308 118.2985 117.596 120.4215 121.972 120.4317 118.3948 121.1532 121.1352 119.2256 119.6262 119.5173 120.8458 119.6314 119.703 120.4257 119.8703 120.8526 119.0712 120.0761 122.3214 115.7009 121.9767 112.1986 110.2506 106.7458 109.2502 109.1094 109.2175 110.9457 111.6447 106.464 109.7647 109.0236 108.8957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 7 8 9 6 8 9 6 7 9 5 5 5 5 5 5 5 5 12 12 13 13 11 11 13 13 11 11 12 12 6 6 10 10 1 1 10 10 10 10 20 20 2 2 13 13 12 12 21 21 5 5 5 5 5 5 5 5 5 6 6 7 7 7 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 6 6 6 7 7 7 8 8 8 11 11 18 18 18 19 19 19 11 11 11 11 12 12 12 12 13 13 13 13 17 17 17 17 15 15 15 15 14 14 14 14 16 16 16 16 16 16 16 16 11 11 11 18 18 18 19 19 19 10 17 23 24 25 26 27 28 6 17 6 17 1 15 1 15 14 20 14 20 4 22 4 22 16 21 16 21 2 16 2 16 3 15 3 15 3 14 3 14 72.4496 -178.2129 -55.3837 -122.9554 131.6896 3.7782 -56.8749 50.6478 179.9168 -65.3288 115.8235 40.8603 -81.1516 160.3337 69.6781 -53.1044 -171.828 -52.4664 126.3624 126.2611 -54.9102 -3.0235 178.6427 178.2368 -0.0971 -179.0051 -0.3202 -0.2256 178.4593 -4.2617 175.3461 176.9421 -3.4502 -178.3012 1.3284 0.0657 179.6953 179.728 0.575 1.0483 -178.1047 0.35 -179.7434 179.4915 -0.6019 -179.8055 0.2863 0.5629 -179.3454 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 531 A 512 A 838 531 2301.6478688396 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 512 RedAO= T EigKep= 1.18D-06 NBF= 512 NBsUse= 510 1.00D-06 EigRej= 6.12D-07 NBFU= 510 Berny optimization. local minimum Step number 15 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00162 0.00561 0.01273 0.01507 0.01982 0.02161 0.02234 0.02257 0.02258 0.02267 0.02286 0.02297 0.02302 0.02620 0.03053 0.03109 0.03419 0.03711 0.04300 0.10229 0.10274 0.10729 0.10737 0.12840 0.13411 0.14780 0.15486 0.15712 0.15919 0.15988 0.16000 0.16003 0.16014 0.16189 0.16397 0.17432 0.21278 0.22072 0.22221 0.22652 0.23900 0.24558 0.24793 0.24995 0.24996 0.25130 0.25413 0.27867 0.28866 0.31233 0.33478 0.33906 0.34033 0.34832 0.34876 0.34921 0.34945 0.35177 0.35190 0.35458 0.35771 0.35848 0.35865 0.36291 0.40566 0.40838 0.43629 0.45171 0.47148 0.48335 0.48859 0.49825 0.51326 0.55240 0.55491 0.60298 0.63388 0.86342 -4.86365189e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 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 D46 D47 D48 D49 3.31303 3.30536 3.30321 3.28911 3.08249 3.01229 2.99006 2.79759 2.61860 2.75127 2.75778 2.79970 2.64951 2.63691 2.51633 2.61927 2.62946 2.04532 2.63942 2.63351 2.04409 2.04169 2.05998 2.06091 2.05600 2.06055 2.06137 2.05577 1.81053 1.74804 2.00931 1.85422 2.02170 1.99029 2.16231 2.14526 2.13898 2.13964 2.08005 2.06266 2.05289 2.09703 2.13292 2.10436 2.06167 2.11702 2.11549 2.07883 2.08850 2.06942 2.12622 2.08730 2.08873 2.10212 2.09233 2.12486 2.06335 2.09498 2.15048 2.00436 2.12824 1.92705 1.92187 1.83960 1.92720 1.92345 1.92298 1.91329 1.92062 1.84151 1.93487 1.92631 1.92510 1.21964 3.13335 -1.00737 -2.21088 2.23824 0.00841 -0.97953 0.89955 -3.13531 -0.96460 2.20478 1.01270 -1.11996 3.08958 1.16094 -0.97140 -3.04800 -0.99104 2.12215 2.10593 -1.06406 -0.07554 3.08415 3.11026 -0.01324 -3.09424 0.01803 0.00470 3.11697 -0.07106 3.05341 3.09963 -0.05908 -3.11916 0.01817 0.00477 -3.14109 3.13011 0.01213 0.01800 -3.09999 0.00148 -3.13795 3.11867 -0.02075 -3.12707 0.01243 0.01876 -3.12492 -0.00002 -0.00001 -0.00001 -0.00001 -0.00000 0.00005 0.00003 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00006 -0.00008 -0.00007 -0.00002 -0.00002 0.00008 0.00012 -0.00001 -0.00008 0.00017 0.00023 0.00005 0.00006 -0.00004 0.00002 -0.00001 0.00004 0.00000 0.00002 0.00004 0.00000 -0.00000 -0.00002 -0.00001 -0.00000 -0.00002 -0.00002 -0.00000 0.00001 0.00004 -0.00005 -0.00001 0.00000 0.00001 0.00002 -0.00028 -0.00029 -0.00001 0.00000 0.00001 0.00003 0.00003 -0.00007 0.00006 -0.00000 -0.00005 0.00005 -0.00001 -0.00004 0.00001 0.00002 -0.00003 0.00006 -0.00001 -0.00005 0.00002 0.00001 -0.00003 0.00000 0.00002 -0.00002 0.00002 -0.00006 -0.00004 0.00005 0.00002 0.00001 -0.00003 -0.00007 -0.00007 0.00010 0.00001 0.00005 -0.00007 -0.00007 -0.00005 0.00022 0.00018 0.00018 -0.00008 -0.00005 -0.00005 0.00014 0.00006 -0.00082 -0.00086 -0.00082 -0.00053 -0.00059 -0.00057 -0.00018 -0.00010 -0.00016 -0.00007 0.00002 0.00004 -0.00000 0.00002 -0.00005 -0.00005 -0.00002 -0.00003 0.00007 0.00009 -0.00001 -0.00000 0.00003 -0.00001 0.00001 -0.00003 -0.00003 0.00000 -0.00003 0.00001 0.00005 0.00006 0.00002 0.00003 -0.00002 -0.00003 0.00002 0.00001 -0.00002 0.00002 0.00002 -0.00001 0.00001 0.00004 -0.00002 -0.00001 0.00002 -0.00010 -0.00013 -0.00001 -0.00003 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00003 0.00000 0.00000 0.00002 -0.00000 0.00001 0.00001 0.00001 0.00000 -0.00006 -0.00002 0.00007 0.00000 0.00003 -0.00003 0.00000 0.00012 0.00016 0.00001 -0.00001 -0.00000 0.00003 -0.00002 -0.00002 -0.00005 0.00005 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00000 -0.00000 0.00000 -0.00003 0.00003 0.00000 0.00001 0.00001 -0.00003 -0.00004 -0.00001 0.00003 -0.00000 0.00001 0.00003 0.00004 0.00001 0.00002 -0.00005 -0.00001 -0.00001 0.00004 0.00002 0.00000 -0.00016 -0.00012 -0.00009 -0.00004 -0.00011 -0.00009 0.00000 0.00007 -0.00006 -0.00002 -0.00005 -0.00016 -0.00013 -0.00014 0.00013 0.00006 0.00009 0.00002 -0.00003 0.00001 0.00000 0.00005 0.00003 0.00001 0.00000 -0.00002 -0.00009 -0.00020 -0.00002 -0.00013 -0.00002 0.00004 -0.00006 -0.00000 0.00005 -0.00003 0.00008 -0.00001 -0.00001 -0.00007 0.00008 0.00002 -0.00003 0.00003 -0.00009 -0.00004 -0.00008 -0.00006 -0.00005 -0.00003 -0.00001 0.00012 0.00010 -0.00002 -0.00007 0.00006 0.00010 0.00003 0.00002 -0.00003 0.00002 -0.00001 0.00003 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00005 0.00002 0.00002 -0.00001 0.00004 -0.00002 0.00002 -0.00017 -0.00014 0.00000 -0.00001 0.00000 0.00007 0.00001 -0.00008 0.00001 0.00004 -0.00005 0.00004 0.00001 -0.00005 0.00003 0.00000 -0.00003 0.00006 -0.00002 -0.00005 -0.00001 0.00003 -0.00003 0.00002 0.00003 -0.00005 -0.00002 -0.00007 -0.00002 0.00005 0.00002 0.00004 0.00001 -0.00006 -0.00005 0.00006 -0.00000 0.00004 -0.00003 -0.00005 -0.00005 0.00006 0.00006 0.00008 -0.00012 -0.00016 -0.00015 0.00015 0.00013 -0.00088 -0.00087 -0.00087 -0.00068 -0.00072 -0.00071 -0.00006 -0.00004 -0.00007 -0.00005 -0.00001 0.00006 -0.00000 0.00007 -0.00001 -0.00004 -0.00002 -0.00005 -0.00002 -0.00011 -0.00004 -0.00014 0.00001 0.00003 -0.00006 -0.00003 0.00002 -0.00003 0.00004 -0.00001 0.00004 -0.00001 0.00010 0.00005 -0.00005 -0.00000 -0.00007 -0.00003 3.31294 3.30530 3.30315 3.28908 3.08248 3.01242 2.99016 2.79757 2.61853 2.75134 2.75788 2.79973 2.64953 2.63688 2.51635 2.61926 2.62949 2.04532 2.63942 2.63352 2.04410 2.04169 2.05998 2.06090 2.05600 2.06055 2.06136 2.05577 1.81048 1.74806 2.00934 1.85420 2.02173 1.99027 2.16233 2.14510 2.13884 2.13964 2.08005 2.06267 2.05296 2.09704 2.13284 2.10437 2.06171 2.11697 2.11552 2.07884 2.08845 2.06945 2.12622 2.08727 2.08879 2.10211 2.09228 2.12485 2.06338 2.09495 2.15049 2.00439 2.12819 1.92703 1.92179 1.83958 1.92725 1.92347 1.92302 1.91330 1.92056 1.84145 1.93492 1.92631 1.92514 1.21961 3.13330 -1.00743 -2.21082 2.23830 0.00849 -0.97964 0.89938 -3.13546 -0.96445 2.20492 1.01182 -1.12083 3.08871 1.16025 -0.97212 -3.04871 -0.99110 2.12212 2.10586 -1.06412 -0.07555 3.08421 3.11026 -0.01317 -3.09425 0.01799 0.00467 3.11692 -0.07108 3.05330 3.09960 -0.05921 -3.11915 0.01820 0.00471 -3.14112 3.13013 0.01209 0.01804 -3.09999 0.00152 -3.13795 3.11877 -0.02071 -3.12712 0.01243 0.01869 -3.12495 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000053 0.000008 0.001367 0.000369 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.375680e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 3 4 5 5 5 5 6 7 8 10 10 10 11 12 13 13 14 15 15 17 18 18 18 19 19 19 12 14 16 17 6 7 8 9 11 18 19 11 12 13 17 15 14 20 16 16 21 22 23 24 25 26 27 28 1.7532 1.7491 1.748 1.7405 1.6312 1.594 1.5823 1.4804 1.3857 1.4559 1.4594 1.4815 1.4021 1.3954 1.3316 1.3861 1.3914 1.0823 1.3967 1.3936 1.0817 1.0804 1.0901 1.0906 1.088 1.0904 1.0908 1.0879 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 7 7 8 5 5 5 11 11 12 6 6 10 1 1 10 10 10 14 2 2 13 12 12 16 3 3 14 4 4 11 7 7 7 23 23 24 8 8 8 26 26 27 5 5 5 5 5 5 6 7 8 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 7 8 9 8 9 9 11 18 19 12 13 13 10 17 17 10 15 15 14 20 20 13 16 16 16 21 21 14 15 15 11 22 22 23 24 25 24 25 25 26 27 28 27 28 28 103.7357 100.1552 115.1253 106.2387 115.8348 114.0354 123.891 122.9146 122.5545 122.5922 119.1783 118.1819 117.6218 120.1508 122.2073 120.571 118.125 121.2961 121.2084 119.1082 119.6623 118.5688 121.8233 119.5935 119.6752 120.4428 119.8816 121.7453 118.2212 120.0334 123.2131 114.8412 121.9391 110.4117 110.115 105.4011 110.4206 110.2053 110.1786 109.6236 110.0435 105.5105 110.8598 110.3695 110.3001 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 7 8 9 6 8 9 6 7 9 5 5 5 5 5 5 5 5 12 12 13 13 11 11 13 13 11 11 12 12 6 6 10 10 1 1 10 10 10 10 20 20 2 2 13 13 12 12 21 5 5 5 5 5 5 5 5 5 6 6 7 7 7 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 6 6 6 7 7 7 8 8 8 11 11 18 18 18 19 19 19 11 11 11 11 12 12 12 12 13 13 13 13 17 17 17 17 15 15 15 15 14 14 14 14 16 16 16 16 16 16 16 11 11 11 18 18 18 19 19 19 10 17 23 24 25 26 27 28 6 17 6 17 1 15 1 15 14 20 14 20 4 22 4 22 16 21 16 21 2 16 2 16 3 15 3 15 3 14 3 69.8801 179.5279 -57.7183 -126.6741 128.2415 0.4816 -56.1227 51.5402 -179.6402 -55.2673 126.3248 58.0232 -64.1688 177.02 66.5167 -55.6572 -174.6376 -56.7824 121.5905 120.6607 -60.9664 -4.328 176.7088 178.2047 -0.7585 -177.287 1.0331 0.269 178.5892 -4.0715 174.9478 177.5958 -3.385 -178.7147 1.041 0.273 -179.9713 179.3423 0.6948 1.0313 -177.6162 0.0846 -179.7911 178.6866 -1.1891 -179.1678 0.7122 1.0751 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0396304447 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 356.8903609999999 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;1;2;3;4;6;7;8;9;5;20;21;22;23;24;25;26;27;28/rA:28nCl0Cl0Cl0Cl0P0O0O0O0O0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3285,-.4014,2.7132;3.644,.0727,-2.0327;4.2426,-1.8652,.3771;-2.2152,3.604,-.0676;-2.4668,-.393,-.6897;-1.9664,.7022,.4011;-1.5022,-1.6299,-.4448;-3.8579,-.8024,-.0714;-2.5479,.1094,-2.0699;.459,.5823,.3128;-.7848,1.3712,.2515;.7457,-.2797,1.3716;1.374,.6732,-.7287;2.5452,-.0667,-.7199;1.9068,-1.0282,1.3896;2.8077,-.9242,.3405;-.7745,2.688,.0815;-.6833,-2.1883,-1.4812;-4.016,-1.3187,1.2581;1.155,1.318,-1.5695;2.1196,-1.6889,2.2186;.1466,3.252,.0346;-.2321,-1.4205,-2.1075;-1.271,-2.8609,-2.1049;.1036,-2.7534,-.9883;-3.8242,-.5457,2.0014;-3.3636,-2.1726,1.4378;-5.0501,-1.6421,1.342; 0.000000 6.207273 0.000000 5.338103 3.149738 0.000000 5.228319 7.117733 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0.000000 4.555050 5.158873 6.563556 2.390056 4.543233 3.331783 5.175111 5.699638 4.643878 2.702307 2.110027 3.823533 2.956191 4.163638 4.822287 4.961441 1.081064 5.708189 6.302037 2.707425 5.751073 0.000000 4.928175 4.154434 5.137409 5.774009 2.838987 3.715802 2.102707 4.204118 2.775804 3.216540 3.696468 3.789628 2.977261 3.386909 4.118053 3.934313 4.686789 1.088724 5.065142 3.116545 4.931212 5.154063 0.000000 5.491038 5.724400 6.127890 6.843714 3.085942 4.411311 2.079547 3.881332 3.233285 4.548980 4.868214 4.776560 4.623845 4.928401 5.066470 5.134811 5.984774 1.089383 4.606861 4.861627 5.618009 6.629842 1.775988 0.000000 4.406834 4.648874 4.447926 6.829402 3.502526 4.261143 2.033751 4.510137 4.049176 3.598040 4.397574 3.478618 3.663768 3.640312 3.447123 3.524710 5.614701 1.087000 4.906755 4.244950 3.934662 6.092077 1.772496 1.774222 0.000000 3.570342 8.510687 8.333838 4.908108 3.017959 2.751307 3.542835 2.088947 4.316664 4.740208 3.996833 4.620743 5.996738 6.942952 5.783777 6.847198 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49.95330 163.44906 215.76231 215.78258 215.81147 215.88075 1-A. -3.0643 -3.5838 -2.5468 5.3591 -157.8035 -133.6743 -151.0800 -10.8893 -10.1831 -3.9296 -10.2843 13.8450 -3.5607 -10.8893 -10.1831 -3.9296 41.9485 -26.5495 -0.3577 16.7587 -57.7159 -38.5455 -25.3032 -22.2301 0.2629 -0.2956 -6034.1589 -2076.7643 -1581.6823 -122.4673 -113.3571 -102.4474 -0.5817 -75.4573 -34.1117 -1274.4634 -1327.3160 -588.6511 37.4019 -8.1157 -24.7381 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 356.8903609999999 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0.000000 4.060473 5.635762 6.861984 1.740522 3.713787 2.355183 4.488842 4.723610 4.023299 2.463943 1.331585 3.569451 3.109205 4.445320 4.779279 5.135529 0.000000 4.483087 4.914258 5.044309 6.421918 2.680074 3.742260 1.455911 3.754415 3.032322 3.525652 4.074631 3.617317 3.661348 3.886722 3.836026 3.957457 5.312040 0.000000 4.116883 8.462799 8.337957 5.388089 2.668027 2.989839 3.070551 1.459356 3.935907 4.962235 4.313017 4.900450 6.082050 6.969265 5.949959 6.903753 5.253140 4.423535 0.000000 4.886833 2.827083 4.895565 4.426164 4.079103 3.714131 4.171369 5.623231 3.868174 2.141953 2.667064 3.381651 1.082336 2.144341 3.863539 3.389692 2.962214 4.107956 6.450263 0.000000 2.828023 4.902060 2.824145 7.250318 5.496959 5.121253 4.321423 6.435829 6.447805 3.410000 4.674181 2.147208 3.863163 3.396277 1.081685 2.148061 5.669430 4.409649 6.246236 4.945221 0.000000 4.489938 5.300980 6.667887 2.403480 4.653808 3.349719 5.250434 5.760846 4.871334 2.714490 2.112481 3.797648 3.048274 4.258699 4.828103 5.019725 1.080415 5.910030 6.261612 2.850119 5.738249 0.000000 4.697567 3.928650 4.603559 6.115560 2.947669 3.778424 2.101195 4.313193 2.960899 3.092392 3.773352 3.478004 2.858467 3.063199 3.644400 3.444445 4.889149 1.090095 5.126139 3.193436 4.413694 5.349442 0.000000 5.440564 5.628199 5.931539 6.977628 2.986606 4.359695 2.097894 3.811834 3.034112 4.506916 4.869111 4.686879 4.572755 4.816115 4.916005 4.970064 6.051574 1.090587 4.624573 4.854047 5.446698 6.715670 1.790889 0.000000 4.372567 5.008275 4.460608 7.171917 3.537210 4.402217 2.035863 4.456192 4.090584 3.853916 4.653321 3.560851 4.019429 3.931099 3.448860 3.635063 5.936450 1.087986 4.836802 4.668509 3.802146 6.455632 1.786415 1.786529 0.000000 3.637407 8.483147 8.362359 4.756755 2.984642 2.680598 3.512415 2.094639 4.303122 4.699513 3.908150 4.634735 5.944695 6.913596 5.810221 6.849659 4.699353 4.956206 1.090397 6.325423 6.112660 5.684726 5.517850 5.336099 5.349729 0.000000 3.745248 8.183670 7.706305 6.068973 2.914462 3.359347 2.707176 2.100197 4.269628 4.863097 4.538484 4.543012 5.961977 6.659606 5.407988 6.408954 5.644561 3.962826 1.090829 6.479307 5.570296 6.575669 4.795699 4.219968 4.157669 1.796093 0.000000 5.124631 9.485955 9.363681 6.083482 3.525630 3.959090 4.003913 2.040160 4.604217 6.035794 5.315785 5.983331 7.132094 8.026941 7.009788 7.964417 6.167724 5.260557 1.087865 7.449485 7.259951 7.204075 6.021186 5.291790 5.675638 1.788347 1.787949 0.000000 C10H9Cl4O4P C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 356.8903609999999 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;1;2;3;4;6;7;8;9;5;20;21;22;23;24;25;26;27;28/rA:28nCl0Cl0Cl0Cl0P0O0O0O0O0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3965,-1.0772,-2.5206;-3.6816,1.5258,1.4838;-4.5817,-.8866,-.4809;3.0661,2.9999,-.5911;2.0665,-.7466,1.1482;2.0787,.2043,-.1771;.8577,-1.7511,.8822;3.3923,-1.5763,.9084;2.0327,-.0242,2.4399;-.3049,.6709,-.5226;1.0989,1.1409,-.4652;-.7222,-.3589,-1.3777;-1.2463,1.2327,.3407;-2.5634,.7842,.3617;-2.028,-.8234,-1.3617;-2.9512,-.2567,-.4849;1.4343,2.406,-.7102;-.2273,-1.9523,1.8318;3.6246,-2.3516,-.306;-.9351,2.0127,1.0235;-2.3349,-1.619,-2.0272;.7047,3.1419,-1.0159;-.7311,-1.008,2.0391;.1576,-2.3887,2.7542;-.9118,-2.6446,1.3461;3.7155,-1.678,-1.1587;2.811,-3.0622,-.4573;4.561,-2.8797,-.1393; 0.3444676 0.1619808 0.1498175 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= 523 523 523 523 523 MxSgAt= 28 MxSgA2= 28. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 512 RedAO= T EigKep= 1.24D-06 NBF= 512 NBsUse= 510 1.00D-06 EigRej= 7.81D-07 NBFU= 510 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= 522 522 522 522 522 MxSgAt= 28 MxSgA2= 28. 1 -1.20560265e+00 -1.40996170e+00 -1.00199656e+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 27 28 17 17 17 17 15 8 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.008000019 -0.002131498 0.012859200 0.008169193 0.003238952 -0.013547407 0.012564831 -0.010029693 0.002794086 -0.009821308 0.008712441 -0.001070846 -0.003582906 -0.001012621 0.005801280 -0.011416787 -0.004412504 0.002163838 -0.001172995 0.001115006 0.005289403 -0.002175496 0.001957310 -0.006659534 0.000005901 0.002402976 -0.009857591 -0.000861045 0.002186839 -0.000988977 0.010616311 0.003693889 -0.000135543 0.004416523 -0.000548155 -0.004111931 -0.000889691 0.002931855 -0.004319596 -0.005043328 0.001295872 0.003928903 0.000455323 -0.003163613 0.003677953 -0.005438208 0.002362686 0.001498522 0.008289605 0.000239876 0.000114691 0.007955634 -0.007016842 -0.008549998 -0.003231635 -0.004853998 0.012311334 -0.000104588 0.000110741 -0.000291388 -0.000009229 -0.000219592 0.000448795 -0.000396975 0.000046122 0.000235338 -0.000371551 0.002384056 0.000640643 -0.002062101 -0.000590976 -0.000363353 0.000539766 -0.000413911 0.002062087 0.001134997 0.002539407 -0.000678660 0.002197830 -0.000861941 -0.001933156 -0.001768054 0.000037319 -0.001318093 0.013547407 0.005003409 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2869.94539456959 -2869.94540299097 -0.000008421373 -2869.94540286951 0.000000121453 -2869.94540314138 -0.000000271868 -2869.94540314357 -0.000000002194 -2869.94540314456 -0.000000000985 -2869.94540314463 -0.000000000075 -2869.94540314476 -0.000000000125 -2869.94540314458 0.000000000183 -2869.94540314432 0.000000000256 -2869.94540314 10 2.862388305250e+03 -1.136709395579e+04 3.348091720921e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324047069 LenY= 11323764577 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) PT32052.900S 2024-09-24T16:31:51.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Cl Cl Cl Cl P O O O O C C C C C C C C C C H H H H H H H H H 0.290777 0.572633 0.500284 0.343006 0.350272 -0.092260 -0.171795 -0.135658 -0.316770 0.860094 -0.454958 -0.114381 -0.930666 0.086184 -0.609560 -0.063158 -1.241748 -0.316317 -0.354399 0.198768 0.202404 0.242537 0.194972 0.194742 0.182623 0.197869 0.196710 0.187792 -0.00000 -101.57597 -101.57402 -101.57061 -101.56773 -77.21716 -19.18592 -19.17136 -19.16786 -19.10952 -10.27258 -10.27068 -10.26600 -10.26563 -10.24088 -10.22936 -10.22935 -10.22748 -10.21486 -10.21454 -9.49051 -9.48855 -9.48545 -9.48196 -7.25530 -7.25335 -7.25014 -7.24658 -7.24537 -7.24474 -7.24337 -7.24281 -7.24027 -7.23975 -7.23703 -7.23625 -6.69696 -4.85951 -4.85900 -4.85761 -1.12760 -1.07190 -1.05386 -0.99430 -0.94205 -0.90302 -0.88680 -0.87829 -0.84564 -0.80361 -0.76135 -0.74285 -0.73002 -0.71383 -0.65978 -0.64060 -0.62758 -0.57012 -0.55349 -0.53725 -0.53270 -0.51273 -0.50481 -0.49773 -0.48217 -0.47598 -0.47396 -0.46063 -0.45744 -0.45401 -0.43993 -0.43785 -0.42639 -0.42053 -0.40492 -0.39254 -0.38260 -0.37742 -0.36952 -0.36687 -0.36186 -0.34937 -0.34703 -0.33515 -0.33342 -0.33079 -0.32768 -0.32690 -0.32276 -0.31830 -0.28746 -0.26799 -0.25451 -0.06327 -0.04998 -0.02927 -0.01217 -0.00318 -0.00144 0.00711 0.01613 0.01855 0.01974 0.02207 0.03011 0.03658 0.03952 0.04430 0.05131 0.05470 0.06039 0.06106 0.06658 0.06834 0.07138 0.07705 0.08017 0.08565 0.09035 0.09093 0.09359 0.09747 0.10113 0.10322 0.10801 0.10946 0.11106 0.11146 0.11895 0.12137 0.12479 0.12617 0.12747 0.13557 0.14164 0.14208 0.14578 0.14802 0.15219 0.15505 0.16292 0.16654 0.16921 0.17053 0.17727 0.17808 0.18274 0.18702 0.19135 0.19385 0.20238 0.20611 0.20869 0.21249 0.21733 0.21907 0.22043 0.22523 0.22719 0.23206 0.23576 0.23892 0.24188 0.24438 0.25120 0.25331 0.25537 0.26445 0.26616 0.26823 0.27349 0.27540 0.28170 0.28858 0.28990 0.29300 0.29386 0.30632 0.31011 0.31349 0.31622 0.32030 0.32247 0.32905 0.33538 0.34235 0.34864 0.35306 0.35658 0.35951 0.36702 0.37827 0.38271 0.39732 0.40145 0.41237 0.41880 0.42702 0.43015 0.44606 0.44821 0.45354 0.45941 0.46532 0.46615 0.46885 0.47714 0.48000 0.48219 0.48667 0.49127 0.50111 0.50216 0.51592 0.52092 0.53888 0.54707 0.55290 0.56406 0.56611 0.56897 0.58397 0.58987 0.60094 0.60707 0.61097 0.62023 0.62417 0.63588 0.64881 0.65145 0.65634 0.66393 0.66901 0.67105 0.67378 0.68196 0.69286 0.70202 0.70823 0.71425 0.71788 0.72643 0.73450 0.73929 0.75119 0.76733 0.78045 0.79900 0.82362 0.83402 0.83748 0.84852 0.85030 0.85407 0.86092 0.86471 0.87392 0.87607 0.88257 0.88553 0.88859 0.89440 0.90479 0.91687 0.92143 0.92360 0.92827 0.93746 0.94047 0.94552 0.95360 0.95516 0.95765 0.96993 0.97837 0.99671 0.99972 1.00143 1.00912 1.02171 1.03198 1.04051 1.05257 1.06902 1.07312 1.07907 1.10164 1.10426 1.11469 1.13248 1.14352 1.15260 1.15863 1.19017 1.20566 1.21437 1.22073 1.22656 1.23432 1.23631 1.24980 1.25453 1.26405 1.26714 1.28085 1.28593 1.30749 1.31018 1.32252 1.33400 1.35680 1.36563 1.37700 1.41149 1.42775 1.43436 1.46345 1.47412 1.48469 1.49822 1.53049 1.53393 1.55147 1.55712 1.58666 1.59388 1.60745 1.60827 1.62025 1.63149 1.63778 1.64842 1.65252 1.68142 1.68901 1.69790 1.70505 1.71831 1.72417 1.74359 1.75898 1.76278 1.77362 1.78309 1.79250 1.80737 1.82237 1.83790 1.84671 1.88116 1.88512 1.90322 1.91793 1.93700 1.94264 1.95167 1.99898 2.00351 2.01374 2.02257 2.05303 2.06965 2.08102 2.11717 2.13898 2.14703 2.15745 2.16588 2.18614 2.19857 2.21935 2.24253 2.25158 2.26304 2.28040 2.29326 2.32125 2.32909 2.35991 2.37868 2.41062 2.43042 2.43930 2.45798 2.46521 2.48570 2.49785 2.50595 2.50937 2.53051 2.53637 2.54709 2.55171 2.56737 2.57381 2.60417 2.60500 2.61713 2.64308 2.67150 2.68724 2.70668 2.71534 2.73712 2.74660 2.76893 2.77041 2.78439 2.80309 2.81828 2.81945 2.82697 2.84458 2.85622 2.86557 2.87964 2.89463 2.91095 2.92054 2.93614 2.96205 2.98588 3.02041 3.03619 3.04826 3.07704 3.07913 3.08646 3.09160 3.10843 3.11783 3.14001 3.14983 3.17087 3.19761 3.23212 3.29034 3.29839 3.34061 3.38532 3.43517 3.45848 3.50593 3.54894 3.60192 3.65454 3.77339 3.78774 3.80455 3.81158 3.82017 3.83124 3.92713 3.97679 4.02421 4.11928 4.12955 4.28585 4.81438 4.99397 5.03834 5.04439 5.06577 5.10207 5.12355 5.17205 5.18612 5.28254 5.45679 5.47875 5.62326 7.33264 9.76156 9.78112 9.79555 9.85668 13.94598 14.03431 14.13038 23.45638 23.65896 23.84744 23.90073 23.90306 23.93746 23.96672 24.04635 24.09912 24.19375 25.81853 25.85556 25.88310 25.97435 26.01154 26.08425 26.14760 26.36034 26.48216 26.56614 26.76553 26.83731 49.88816 49.90203 49.93133 49.95130 163.43769 215.75431 215.77194 215.79127 215.86444 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Cl Cl Cl Cl P O O O O C C C C C C C C C C H H H H H H H H H 0.304206 0.572034 0.532907 0.338506 0.334414 -0.098437 -0.177731 -0.147894 -0.296589 0.810332 -0.375417 -0.187445 -0.820575 0.116016 -0.769407 -0.102549 -1.211246 -0.302533 -0.347877 0.203645 0.206266 0.242684 0.201879 0.200284 0.181955 0.202319 0.198373 0.191881 -0.00000 -1.11440975e+00 -1.28737144e+00 -1.41525403e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.8325 -3.2722 -3.5972 5.6276 -156.1537 -132.3478 -155.0301 -8.4565 -11.1135 -1.9734 -8.3099 15.4961 -7.1862 -8.4565 -11.1135 -1.9734 54.3773 -30.8380 -16.7189 14.3971 -55.2548 -39.5735 -28.5491 -18.0788 3.3293 6.6939 -5951.4405 -2142.4415 -1672.0004 -115.9626 -106.1565 -92.8309 -9.7802 -89.8656 -12.3495 -1291.0751 -1318.6255 -600.2533 58.9703 -13.4630 -8.0965 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -2869.9454031 2.98E-9 1.562E-5 -4.8821208,8.0522901,-3.1701694,8.0720197,-9.7356856,-0.6108847 C01 [X(C10H9Cl4O4P1)] 1.0002115 -1.1999001 1.5690746 0.000009723 0.000014460 -0.000015610 -0.000004635 -0.000012842 0.000008080 -0.000005491 0.000008508 0.000001738 0.000006605 -0.000003315 -0.000015737 0.000006709 0.000058627 -0.000044131 0.000014162 0.000010264 -0.000001799 0.000032758 -0.000037399 0.000037894 -0.000036502 -0.000010763 -0.000001974 -0.000005572 -0.000014337 0.000011621 0.000017344 0.000011428 -0.000012816 -0.000024572 -0.000026192 -0.000002996 -0.000016022 -0.000009322 0.000027968 -0.000014202 -0.000003045 0.000014814 0.000013594 -0.000002594 -0.000021303 -0.000005412 0.000024261 -0.000015531 0.000012030 -0.000015936 0.000008526 -0.000007280 0.000016878 -0.000017299 0.000000079 -0.000012249 -0.000010634 0.000005560 0.000000333 0.000019282 0.000002198 -0.000008155 -0.000010048 0.000001179 0.000004015 0.000005759 0.000004152 -0.000003635 -0.000008654 -0.000001055 -0.000001769 0.000006571 -0.000004364 -0.000006813 0.000013964 0.000001029 -0.000002672 0.000015102 0.000001044 0.000007688 0.000001958 -0.000001010 0.000004306 0.000002409 -0.000002051 0.000010271 0.000002845 356.8903609999999 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;1;2;3;4;6;7;8;9;5;20;21;22;23;24;25;26;27;28/rA:28nCl0Cl0Cl0Cl0P0O0O0O0O0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3155,-.4142,2.7187;3.5737,.1499,-2.1801;4.1987,-1.94,.2138;-2.2602,3.7063,.1279;-2.4158,-.4516,-.7374;-2.007,.729,.3113;-1.4392,-1.6521,-.3555;-3.8412,-.8442,-.1737;-2.4203,-.0522,-2.163;.4444,.6323,.2964;-.8083,1.4227,.2649;.7455,-.2648,1.331;1.3428,.7386,-.766;2.5047,-.0259,-.8069;1.8938,-1.0405,1.2999;2.7737,-.9278,.2251;-.8068,2.7537,.2266;-.5885,-2.3205,-1.3297;-4.0515,-1.2589,1.2096;1.1139,1.4094,-1.584;2.1123,-1.7286,2.1054;.1086,3.3258,.2708;.0772,-1.6026,-1.8091;-1.2005,-2.8289,-2.0757;-.0115,-3.0459,-.76;-3.8543,-.4198,1.8775;-3.4063,-2.1054,1.4484;-5.0972,-1.5528,1.2694; Gaussian 16 GINC-GARGANTA ALCAMI Optimization Tetrachlorvinphos CONF86 octanol EM64L-G16RevC.01 78 C1[X(C10H9Cl4O4P)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 356.8903609999999 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;1;2;3;4;6;7;8;9;5;20;21;22;23;24;25;26;27;28/rA:28nCl0Cl0Cl0Cl0P0O0O0O0O0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3155,-.4142,2.7187;3.5737,.1499,-2.1801;4.1987,-1.94,.2138;-2.2602,3.7063,.1279;-2.4158,-.4516,-.7374;-2.007,.729,.3113;-1.4392,-1.6521,-.3555;-3.8412,-.8442,-.1737;-2.4203,-.0522,-2.163;.4444,.6323,.2964;-.8083,1.4227,.2649;.7455,-.2648,1.331;1.3428,.7386,-.766;2.5047,-.0259,-.8069;1.8938,-1.0405,1.2999;2.7737,-.9278,.2251;-.8068,2.7537,.2266;-.5885,-2.3205,-1.3297;-4.0515,-1.2589,1.2096;1.1139,1.4094,-1.584;2.1123,-1.7286,2.1054;.1086,3.3258,.2708;.0772,-1.6026,-1.8091;-1.2005,-2.8289,-2.0757;-.0115,-3.0459,-.76;-3.8543,-.4198,1.8775;-3.4063,-2.1054,1.4484;-5.0972,-1.5528,1.2694; Optimization Tetrachlorvinphos CONF86 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 35 35 35 35 31 16 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 14.2400000 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 3 4 5 5 5 5 6 7 8 10 10 10 11 12 13 13 14 15 15 17 18 18 18 19 19 19 12 14 16 17 6 7 8 9 11 18 19 11 12 13 17 15 14 20 16 16 21 22 23 24 25 26 27 28 1.7532 1.7491 1.748 1.7405 1.6312 1.594 1.5823 1.4804 1.3857 1.4559 1.4594 1.4815 1.4021 1.3954 1.3316 1.3861 1.3914 1.0823 1.3967 1.3936 1.0817 1.0804 1.0901 1.0906 1.088 1.0904 1.0908 1.0879 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 6 6 7 7 8 5 5 5 11 11 12 6 6 10 1 1 10 10 10 14 2 2 13 12 12 16 3 3 14 4 4 11 7 7 7 23 23 24 8 8 8 26 26 27 5 5 5 5 5 5 6 7 8 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 7 8 9 8 9 9 11 18 19 12 13 13 10 17 17 10 15 15 14 20 20 13 16 16 16 21 21 14 15 15 11 22 22 23 24 25 24 25 25 26 27 28 27 28 28 103.7357 100.1552 115.1253 106.2387 115.8348 114.0354 123.891 122.9146 122.5545 122.5922 119.1783 118.1819 117.6218 120.1508 122.2073 120.571 118.125 121.2961 121.2084 119.1082 119.6623 118.5688 121.8233 119.5935 119.6752 120.4428 119.8816 121.7453 118.2212 120.0334 123.2131 114.8412 121.9391 110.4117 110.115 105.4011 110.4206 110.2053 110.1786 109.6236 110.0435 105.5105 110.8598 110.3695 110.3001 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 7 8 9 6 8 9 6 7 9 5 5 5 5 5 5 5 5 12 12 13 13 11 11 13 13 11 11 12 12 6 6 10 10 1 1 10 10 10 10 20 20 2 2 13 13 12 12 21 21 5 5 5 5 5 5 5 5 5 6 6 7 7 7 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 6 6 6 7 7 7 8 8 8 11 11 18 18 18 19 19 19 11 11 11 11 12 12 12 12 13 13 13 13 17 17 17 17 15 15 15 15 14 14 14 14 16 16 16 16 16 16 16 16 11 11 11 18 18 18 19 19 19 10 17 23 24 25 26 27 28 6 17 6 17 1 15 1 15 14 20 14 20 4 22 4 22 16 21 16 21 2 16 2 16 3 15 3 15 3 14 3 14 69.8801 179.5279 -57.7183 -126.6741 128.2415 0.4816 -56.1227 51.5402 -179.6402 -55.2673 126.3248 58.0232 -64.1688 177.02 66.5167 -55.6572 -174.6376 -56.7824 121.5905 120.6607 -60.9664 -4.328 176.7088 178.2047 -0.7585 -177.287 1.0331 0.269 178.5892 -4.0715 174.9478 177.5958 -3.385 -178.7147 1.041 0.273 -179.9713 179.3423 0.6948 1.0313 -177.6162 0.0846 -179.7911 178.6866 -1.1891 -179.1678 0.7122 1.0751 -179.0449 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00174 0.00290 0.00356 0.00581 0.00716 0.00973 0.01480 0.01709 0.01748 0.02024 0.02192 0.02281 0.02559 0.02674 0.02891 0.03052 0.03216 0.03903 0.04307 0.08345 0.08393 0.08414 0.08416 0.10402 0.11163 0.11380 0.11994 0.12107 0.12408 0.12924 0.14403 0.14503 0.14815 0.15058 0.15623 0.15916 0.16763 0.17499 0.17856 0.18602 0.18981 0.19054 0.19159 0.19356 0.19556 0.19703 0.20743 0.22729 0.23172 0.25552 0.25721 0.27094 0.27738 0.28754 0.31749 0.32893 0.33270 0.33812 0.34046 0.34066 0.34434 0.34484 0.35315 0.35539 0.35865 0.36283 0.36345 0.36743 0.39817 0.42405 0.42464 0.45628 0.46303 0.47691 0.50609 0.60738 0.61695 0.63175 Angle between quadratic step and forces= 74.22 degrees. 1 2 0.00083663 0.00000071 0.00000065 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 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 D46 D47 D48 D49 3.31303 3.30536 3.30321 3.28911 3.08249 3.01229 2.99006 2.79759 2.61860 2.75127 2.75778 2.79970 2.64951 2.63691 2.51633 2.61927 2.62946 2.04532 2.63942 2.63351 2.04409 2.04169 2.05998 2.06091 2.05600 2.06055 2.06137 2.05577 1.81053 1.74804 2.00931 1.85422 2.02170 1.99029 2.16231 2.14526 2.13898 2.13964 2.08005 2.06266 2.05289 2.09703 2.13292 2.10436 2.06167 2.11702 2.11549 2.07883 2.08850 2.06942 2.12622 2.08730 2.08873 2.10212 2.09233 2.12486 2.06335 2.09498 2.15048 2.00436 2.12824 1.92705 1.92187 1.83960 1.92720 1.92345 1.92298 1.91329 1.92062 1.84151 1.93487 1.92631 1.92510 1.21964 3.13335 -1.00737 -2.21088 2.23824 0.00841 -0.97953 0.89955 -3.13531 -0.96460 2.20478 1.01270 -1.11996 3.08958 1.16094 -0.97140 -3.04800 -0.99104 2.12215 2.10593 -1.06406 -0.07554 3.08415 3.11026 -0.01324 -3.09424 0.01803 0.00470 3.11697 -0.07106 3.05341 3.09963 -0.05908 -3.11916 0.01817 0.00477 -3.14109 3.13011 0.01213 0.01800 -3.09999 0.00148 -3.13795 3.11867 -0.02075 -3.12707 0.01243 0.01876 -3.12492 -0.00002 -0.00001 -0.00001 -0.00001 -0.00000 0.00005 0.00003 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00011 -0.00006 -0.00005 -0.00003 -0.00004 0.00018 0.00012 -0.00004 -0.00005 0.00004 0.00006 0.00004 0.00002 -0.00004 0.00002 -0.00001 0.00003 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00018 0.00004 0.00009 0.00007 0.00005 -0.00008 -0.00004 -0.00022 -0.00014 -0.00002 0.00000 0.00002 0.00009 0.00001 -0.00010 -0.00002 0.00008 -0.00006 0.00003 0.00002 -0.00005 0.00004 -0.00001 -0.00003 0.00007 -0.00002 -0.00005 -0.00002 0.00004 -0.00002 0.00003 0.00005 -0.00008 -0.00002 -0.00005 -0.00003 0.00006 0.00001 0.00003 0.00006 -0.00007 -0.00005 0.00003 -0.00003 0.00006 -0.00036 -0.00033 -0.00034 -0.00101 -0.00101 -0.00100 -0.00047 -0.00064 -0.00057 0.00035 0.00032 -0.00106 -0.00109 -0.00108 -0.00122 -0.00125 -0.00125 -0.00035 -0.00032 -0.00038 -0.00035 0.00012 0.00011 0.00015 0.00014 -0.00005 -0.00005 -0.00008 -0.00008 -0.00002 -0.00012 -0.00004 -0.00015 -0.00009 -0.00005 -0.00009 -0.00004 0.00001 -0.00003 0.00001 -0.00004 0.00008 0.00004 0.00013 0.00009 -0.00007 -0.00003 -0.00012 -0.00008 -0.00011 -0.00006 -0.00005 -0.00003 -0.00004 0.00018 0.00012 -0.00004 -0.00005 0.00004 0.00006 0.00004 0.00002 -0.00004 0.00002 -0.00001 0.00003 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00018 0.00004 0.00009 0.00007 0.00005 -0.00008 -0.00004 -0.00022 -0.00014 -0.00002 0.00000 0.00002 0.00009 0.00001 -0.00010 -0.00002 0.00008 -0.00006 0.00003 0.00002 -0.00005 0.00004 -0.00001 -0.00003 0.00007 -0.00002 -0.00005 -0.00002 0.00004 -0.00002 0.00003 0.00005 -0.00008 -0.00002 -0.00005 -0.00003 0.00006 0.00001 0.00003 0.00006 -0.00007 -0.00005 0.00003 -0.00003 0.00006 -0.00036 -0.00033 -0.00034 -0.00101 -0.00101 -0.00100 -0.00047 -0.00064 -0.00057 0.00035 0.00032 -0.00106 -0.00109 -0.00108 -0.00122 -0.00125 -0.00125 -0.00035 -0.00032 -0.00038 -0.00035 0.00012 0.00011 0.00015 0.00014 -0.00005 -0.00005 -0.00008 -0.00008 -0.00002 -0.00012 -0.00004 -0.00015 -0.00009 -0.00005 -0.00009 -0.00004 0.00001 -0.00003 0.00001 -0.00004 0.00008 0.00004 0.00013 0.00009 -0.00007 -0.00003 -0.00012 -0.00008 3.31292 3.30530 3.30316 3.28908 3.08245 3.01248 2.99019 2.79756 2.61855 2.75132 2.75784 2.79974 2.64953 2.63687 2.51635 2.61926 2.62949 2.04532 2.63942 2.63351 2.04410 2.04169 2.05998 2.06091 2.05601 2.06055 2.06137 2.05577 1.81034 1.74808 2.00941 1.85429 2.02175 1.99022 2.16227 2.14505 2.13884 2.13962 2.08006 2.06268 2.05298 2.09704 2.13282 2.10434 2.06175 2.11696 2.11552 2.07885 2.08845 2.06945 2.12621 2.08727 2.08879 2.10211 2.09228 2.12484 2.06339 2.09495 2.15050 2.00440 2.12816 1.92703 1.92181 1.83957 1.92726 1.92345 1.92301 1.91335 1.92055 1.84146 1.93489 1.92628 1.92516 1.21928 3.13303 -1.00772 -2.21189 2.23722 0.00740 -0.98000 0.89891 -3.13589 -0.96425 2.20511 1.01163 -1.12104 3.08850 1.15971 -0.97265 -3.04926 -0.99139 2.12183 2.10555 -1.06442 -0.07542 3.08426 3.11041 -0.01310 -3.09430 0.01798 0.00461 3.11689 -0.07108 3.05329 3.09959 -0.05923 -3.11926 0.01812 0.00468 -3.14113 3.13013 0.01209 0.01801 -3.10002 0.00156 -3.13791 3.11880 -0.02066 -3.12714 0.01240 0.01865 -3.12500 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000053 0.000008 0.003416 0.000837 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -4.536829e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 531 A 512 A 512 838 531 92 92 2286.7081600456 28 28 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0400470150 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 6.280279 0.000000 5.383293 3.238724 0.000000 5.241393 7.211789 8.579370 0.000000 4.044452 6.190118 6.846354 4.249753 0.000000 3.156538 6.138922 6.756009 2.993586 1.631182 0.000000 3.499315 5.630757 5.673877 5.442354 1.594037 2.537024 0.000000 4.580494 7.745598 8.123450 4.826677 1.582274 2.464646 2.540701 0.000000 5.328408 5.997471 7.281821 4.404519 1.480423 2.627372 2.605637 2.569707 0.000000 2.745866 4.019770 4.551737 4.097894 3.228700 2.453321 3.031676 4.557083 3.837171 0.000000 3.104527 5.176869 6.031608 2.709529 2.664906 1.385704 3.199531 3.811761 3.266281 1.481539 0.000000 1.753178 4.527529 3.997349 5.123595 3.782512 3.098987 3.088927 4.861815 4.719706 1.402061 2.529532 0.000000 4.027593 2.706163 4.036226 4.752694 3.942628 3.518722 3.690921 5.452449 4.091194 1.395393 2.481501 2.400173 0.000000 4.531408 1.749120 2.752339 6.124340 4.939403 4.709077 4.289812 6.429668 5.108398 2.428037 3.771342 2.778913 1.391449 0.000000 2.699219 4.043500 2.702105 6.415692 4.803148 4.395953 3.771300 5.924458 5.619589 2.430208 3.799966 1.386059 2.781490 2.416886 0.000000 4.003021 2.754390 1.747983 6.842808 5.299448 5.060328 4.313895 6.627356 5.783365 2.804353 4.284474 2.403301 2.409665 1.396718 1.393591 0.000000 4.060473 5.635762 6.861984 1.740522 3.713787 2.355183 4.488842 4.723610 4.023299 2.463943 1.331585 3.569451 3.109205 4.445320 4.779279 5.135529 0.000000 4.483087 4.914258 5.044309 6.421918 2.680074 3.742260 1.455911 3.754415 3.032322 3.525652 4.074631 3.617317 3.661348 3.886722 3.836026 3.957457 5.312040 0.000000 4.116883 8.462799 8.337957 5.388089 2.668027 2.989839 3.070551 1.459356 3.935907 4.962235 4.313017 4.900450 6.082050 6.969265 5.949959 6.903753 5.253140 4.423535 0.000000 4.886833 2.827083 4.895565 4.426164 4.079103 3.714131 4.171369 5.623231 3.868174 2.141953 2.667064 3.381651 1.082336 2.144341 3.863539 3.389692 2.962214 4.107956 6.450263 0.000000 2.828023 4.902060 2.824145 7.250318 5.496959 5.121253 4.321423 6.435829 6.447805 3.410000 4.674181 2.147208 3.863163 3.396277 1.081685 2.148061 5.669430 4.409649 6.246236 4.945221 0.000000 4.489938 5.300980 6.667887 2.403480 4.653808 3.349719 5.250434 5.760846 4.871334 2.714490 2.112481 3.797648 3.048274 4.258699 4.828103 5.019725 1.080415 5.910030 6.261612 2.850119 5.738249 0.000000 4.697567 3.928650 4.603559 6.115560 2.947669 3.778424 2.101195 4.313193 2.960899 3.092392 3.773352 3.478004 2.858467 3.063199 3.644400 3.444445 4.889149 1.090095 5.126139 3.193436 4.413694 5.349442 0.000000 5.440564 5.628199 5.931539 6.977628 2.986606 4.359695 2.097894 3.811834 3.034112 4.506916 4.869111 4.686879 4.572755 4.816115 4.916005 4.970064 6.051574 1.090587 4.624573 4.854047 5.446698 6.715670 1.790889 0.000000 4.372567 5.008275 4.460608 7.171917 3.537210 4.402217 2.035863 4.456192 4.090584 3.853916 4.653321 3.560851 4.019429 3.931099 3.448860 3.635063 5.936450 1.087986 4.836802 4.668509 3.802146 6.455632 1.786415 1.786529 0.000000 3.637407 8.483147 8.362359 4.756755 2.984642 2.680598 3.512415 2.094639 4.303122 4.699513 3.908150 4.634735 5.944695 6.913596 5.810221 6.849659 4.699353 4.956206 1.090397 6.325423 6.112660 5.684726 5.517850 5.336099 5.349729 0.000000 3.745248 8.183670 7.706305 6.068973 2.914462 3.359347 2.707176 2.100197 4.269628 4.863097 4.538484 4.543012 5.961977 6.659606 5.407988 6.408954 5.644561 3.962826 1.090829 6.479307 5.570296 6.575669 4.795699 4.219968 4.157669 1.796093 0.000000 5.124631 9.485955 9.363681 6.083482 3.525630 3.959090 4.003913 2.040160 4.604217 6.035794 5.315785 5.983331 7.132094 8.026941 7.009788 7.964417 6.167724 5.260557 1.087865 7.449485 7.259951 7.204075 6.021186 5.291790 5.675638 1.788347 1.787949 0.000000 C10H9Cl4O4P C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 356.8903609999999 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;1;2;3;4;6;7;8;9;5;20;21;22;23;24;25;26;27;28/rA:28nCl0Cl0Cl0Cl0P0O0O0O0O0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3965,-1.0772,-2.5206;-3.6816,1.5258,1.4838;-4.5817,-.8866,-.4809;3.0661,2.9999,-.5911;2.0665,-.7466,1.1482;2.0787,.2043,-.1771;.8577,-1.7511,.8822;3.3923,-1.5763,.9084;2.0327,-.0242,2.4399;-.3049,.6709,-.5226;1.0989,1.1409,-.4652;-.7222,-.3589,-1.3777;-1.2463,1.2327,.3407;-2.5634,.7842,.3617;-2.028,-.8234,-1.3617;-2.9512,-.2567,-.4849;1.4343,2.406,-.7102;-.2273,-1.9523,1.8318;3.6246,-2.3516,-.306;-.9351,2.0127,1.0235;-2.3349,-1.619,-2.0272;.7047,3.1419,-1.0159;-.7311,-1.008,2.0391;.1576,-2.3887,2.7542;-.9118,-2.6446,1.3461;3.7155,-1.678,-1.1587;2.811,-3.0622,-.4573;4.561,-2.8797,-.1393; 0.3444676 0.1619808 0.1498175 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= 512 RedAO= T EigKep= 1.24D-06 NBF= 512 NBsUse= 510 1.00D-06 EigRej= 7.81D-07 NBFU= 510 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= 523 523 523 523 523 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -2869.94540314462 -2869.94540314461 0.000000000008 -2869.94540314 2 2.862388305357e+03 -1.136709395619e+04 3.348091721212e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324047069 LenY= 11323764577 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) 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. 8618 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=8698887605. 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= 131328 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 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 4.42D-14 1.15D-09 XBig12= 2.51D+02 6.24D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 4.42D-14 1.15D-09 XBig12= 3.44D+01 1.21D+00. 84 vectors produced by pass 2 Test12= 4.42D-14 1.15D-09 XBig12= 3.26D-01 6.87D-02. 84 vectors produced by pass 3 Test12= 4.42D-14 1.15D-09 XBig12= 2.59D-03 4.69D-03. 84 vectors produced by pass 4 Test12= 4.42D-14 1.15D-09 XBig12= 1.28D-05 2.95D-04. 78 vectors produced by pass 5 Test12= 4.42D-14 1.15D-09 XBig12= 3.58D-08 1.43D-05. 45 vectors produced by pass 6 Test12= 4.42D-14 1.15D-09 XBig12= 5.80D-11 5.23D-07. 5 vectors produced by pass 7 Test12= 4.42D-14 1.15D-09 XBig12= 8.65D-14 2.43D-08. 1 vectors produced by pass 8 Test12= 4.42D-14 1.15D-09 XBig12= 1.29D-16 1.34D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 549 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 268.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 326.396 28.207 254.154 -31.024 31.895 224.521 355.222 29.580 288.749 -36.739 45.520 261.047 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT16330.600S 2024-09-24T17:07:09.000 -101.57597 -101.57402 -101.57061 -101.56773 -77.21716 -19.18592 -19.17136 -19.16786 -19.10952 -10.27258 -10.27068 -10.26600 -10.26563 -10.24088 -10.22936 -10.22935 -10.22748 -10.21486 -10.21454 -9.49051 -9.48855 -9.48545 -9.48196 -7.25530 -7.25335 -7.25014 -7.24658 -7.24537 -7.24474 -7.24337 -7.24281 -7.24027 -7.23975 -7.23703 -7.23625 -6.69696 -4.85951 -4.85900 -4.85761 -1.12760 -1.07190 -1.05386 -0.99430 -0.94205 -0.90302 -0.88680 -0.87829 -0.84564 -0.80361 -0.76135 -0.74285 -0.73002 -0.71383 -0.65978 -0.64060 -0.62758 -0.57012 -0.55349 -0.53725 -0.53270 -0.51273 -0.50481 -0.49773 -0.48217 -0.47598 -0.47396 -0.46063 -0.45744 -0.45401 -0.43993 -0.43785 -0.42639 -0.42053 -0.40492 -0.39254 -0.38260 -0.37742 -0.36952 -0.36687 -0.36186 -0.34937 -0.34703 -0.33515 -0.33342 -0.33079 -0.32768 -0.32690 -0.32276 -0.31830 -0.28746 -0.26799 -0.25451 -0.06327 -0.04998 -0.02927 -0.01217 -0.00318 -0.00144 0.00711 0.01613 0.01855 0.01974 0.02207 0.03011 0.03658 0.03952 0.04430 0.05131 0.05470 0.06039 0.06106 0.06658 0.06834 0.07138 0.07705 0.08017 0.08565 0.09035 0.09093 0.09359 0.09747 0.10113 0.10322 0.10801 0.10946 0.11106 0.11146 0.11895 0.12137 0.12479 0.12617 0.12747 0.13557 0.14164 0.14208 0.14578 0.14802 0.15219 0.15505 0.16292 0.16654 0.16921 0.17053 0.17727 0.17808 0.18274 0.18702 0.19135 0.19385 0.20238 0.20611 0.20869 0.21249 0.21733 0.21907 0.22043 0.22523 0.22719 0.23206 0.23576 0.23892 0.24188 0.24438 0.25120 0.25331 0.25537 0.26445 0.26616 0.26823 0.27349 0.27540 0.28170 0.28858 0.28990 0.29300 0.29386 0.30632 0.31011 0.31349 0.31622 0.32030 0.32247 0.32905 0.33538 0.34235 0.34864 0.35306 0.35658 0.35951 0.36702 0.37827 0.38271 0.39732 0.40145 0.41237 0.41880 0.42702 0.43015 0.44606 0.44821 0.45354 0.45941 0.46532 0.46615 0.46885 0.47714 0.48000 0.48219 0.48667 0.49127 0.50111 0.50216 0.51592 0.52092 0.53888 0.54707 0.55290 0.56406 0.56611 0.56897 0.58397 0.58987 0.60094 0.60707 0.61097 0.62023 0.62417 0.63588 0.64881 0.65145 0.65634 0.66393 0.66901 0.67105 0.67378 0.68196 0.69286 0.70202 0.70823 0.71425 0.71788 0.72643 0.73450 0.73929 0.75119 0.76733 0.78045 0.79900 0.82362 0.83402 0.83748 0.84852 0.85030 0.85407 0.86092 0.86471 0.87392 0.87607 0.88257 0.88553 0.88859 0.89440 0.90479 0.91687 0.92143 0.92360 0.92827 0.93746 0.94047 0.94552 0.95360 0.95516 0.95765 0.96993 0.97837 0.99671 0.99972 1.00143 1.00912 1.02171 1.03198 1.04051 1.05257 1.06902 1.07312 1.07907 1.10164 1.10426 1.11469 1.13248 1.14352 1.15260 1.15863 1.19017 1.20566 1.21437 1.22073 1.22656 1.23432 1.23631 1.24980 1.25453 1.26405 1.26714 1.28085 1.28593 1.30749 1.31018 1.32252 1.33400 1.35680 1.36563 1.37700 1.41149 1.42775 1.43436 1.46345 1.47412 1.48469 1.49822 1.53049 1.53393 1.55147 1.55712 1.58666 1.59388 1.60745 1.60827 1.62025 1.63149 1.63778 1.64842 1.65252 1.68142 1.68901 1.69790 1.70505 1.71831 1.72417 1.74359 1.75898 1.76278 1.77362 1.78309 1.79250 1.80737 1.82237 1.83790 1.84671 1.88116 1.88512 1.90322 1.91793 1.93700 1.94264 1.95167 1.99898 2.00351 2.01374 2.02257 2.05303 2.06965 2.08102 2.11717 2.13898 2.14703 2.15745 2.16588 2.18614 2.19857 2.21935 2.24253 2.25158 2.26304 2.28040 2.29326 2.32125 2.32909 2.35991 2.37868 2.41062 2.43042 2.43930 2.45798 2.46521 2.48570 2.49785 2.50595 2.50937 2.53051 2.53637 2.54709 2.55171 2.56737 2.57381 2.60417 2.60500 2.61713 2.64308 2.67150 2.68724 2.70668 2.71534 2.73712 2.74660 2.76893 2.77041 2.78439 2.80309 2.81828 2.81945 2.82697 2.84458 2.85622 2.86557 2.87964 2.89463 2.91095 2.92054 2.93614 2.96205 2.98588 3.02041 3.03619 3.04826 3.07704 3.07913 3.08646 3.09160 3.10843 3.11783 3.14001 3.14983 3.17087 3.19761 3.23212 3.29034 3.29839 3.34061 3.38532 3.43517 3.45848 3.50593 3.54894 3.60192 3.65454 3.77339 3.78774 3.80455 3.81158 3.82017 3.83124 3.92713 3.97679 4.02421 4.11928 4.12955 4.28585 4.81438 4.99397 5.03834 5.04439 5.06577 5.10207 5.12355 5.17205 5.18612 5.28254 5.45679 5.47875 5.62326 7.33264 9.76156 9.78112 9.79555 9.85668 13.94598 14.03431 14.13038 23.45638 23.65896 23.84744 23.90073 23.90306 23.93746 23.96672 24.04635 24.09912 24.19375 25.81853 25.85556 25.88310 25.97435 26.01154 26.08425 26.14760 26.36034 26.48216 26.56614 26.76553 26.83731 49.88816 49.90203 49.93133 49.95130 163.43769 215.75431 215.77194 215.79127 215.86444 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Cl Cl Cl Cl P O O O O C C C C C C C C C C H H H H H H H H H 0.304206 0.572034 0.532907 0.338506 0.334414 -0.098437 -0.177731 -0.147894 -0.296589 0.810332 -0.375416 -0.187445 -0.820575 0.116016 -0.769407 -0.102549 -1.211246 -0.302533 -0.347877 0.203645 0.206267 0.242684 0.201879 0.200284 0.181955 0.202319 0.198373 0.191881 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl Cl Cl Cl P O O O O C C C C C C C C C C 0.304206 0.572034 0.532907 0.338506 0.334414 -0.098437 -0.177731 -0.147894 -0.296589 0.810332 -0.375416 -0.187445 -0.616930 0.116016 -0.563141 -0.102549 -0.968562 0.281585 0.244696 0.00000 -1.11440964e+00 -1.28737143e+00 -1.41525409e+00 3.26395886e+02 2.82069643e+01 2.54154041e+02 -3.10240645e+01 3.18945027e+01 2.24520645e+02 -11.4926 -7.0462 0.0025 0.0029 0.0036 6.2433 27.9249 30.1608 39.5197 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.8739 29.2947 39.4958 54.8661 68.4034 79.7849 92.5545 101.0147 118.8724 136.6721 157.3309 160.7739 179.5754 190.7170 193.7025 200.1634 223.3980 245.7203 260.0167 265.5453 330.1845 332.6813 355.6140 406.4811 437.0634 439.9688 460.3488 466.8749 485.6599 527.6354 574.9462 642.1099 648.1232 679.8025 702.3229 727.8655 741.0425 779.6365 812.2240 823.3541 863.3864 881.5078 917.5778 933.6683 1028.8764 1029.3697 1062.3110 1109.9568 1155.3730 1172.3624 1173.4214 1193.8137 1198.3549 1243.9726 1251.3293 1287.1565 1291.8864 1297.5946 1366.9052 1475.2202 1480.6980 1484.0000 1485.3408 1485.8410 1487.6843 1488.6848 1566.1763 1612.2754 1693.3132 3054.8339 3056.0465 3140.4822 3142.1894 3161.9935 3163.7308 3205.8838 3210.5515 3232.9490 13.5023 4.7554 12.8367 11.7568 8.5434 4.1116 6.1808 2.3648 1.4174 3.3601 6.8827 1.7206 2.4791 5.7203 12.8447 15.8747 5.0544 6.1448 14.5794 6.2513 10.7394 19.8215 9.0512 8.5524 8.8489 8.5562 4.5116 7.8395 7.5833 7.9037 10.3049 8.3631 8.0448 7.5048 6.1621 4.7543 8.4825 8.2294 1.3570 8.4099 5.7536 1.4961 1.4862 10.5644 11.4744 9.3427 8.0142 4.2388 2.2831 1.2503 1.2349 1.3230 1.3312 13.7858 2.4174 1.2389 5.1602 2.1471 7.0356 1.1287 1.0530 1.4004 1.4855 1.1807 1.0487 1.0578 9.9019 6.8147 9.2154 1.0285 1.0288 1.1093 1.1098 1.1079 1.1078 1.0928 1.0937 1.0948 0.0062 0.0024 0.0118 0.0209 0.0236 0.0154 0.0312 0.0142 0.0118 0.0370 0.1004 0.0262 0.0471 0.1226 0.2840 0.3747 0.1486 0.2186 0.5808 0.2597 0.6898 1.2925 0.6744 0.8326 0.9959 0.9758 0.5633 1.0068 1.0538 1.2964 2.0070 2.0316 1.9910 2.0434 1.7908 1.4840 2.7445 2.9472 0.5275 3.3590 2.5270 0.6849 0.7372 5.4260 7.1566 5.8327 5.3286 3.0769 1.7956 1.0125 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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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -2869.9454031 2.137E-9 1.562E-5 0.1806278 0.2014028 -2869.7440004 -2869.7430562 -2869.8170725 -4.8821211,8.0522902,-3.1701691,8.0720196,-9.7356856,-0.6108847 C01 [X(C10H9Cl4O4P1)] 1.0002114 -1.1999001 1.5690746 -0.4154278 -0.0417316 0.4514765 -0.0351393 -0.0828538 0.0891195 0.4881576 0.0757783 -0.6956674 -0.4174186 -0.0338376 0.4237246 -0.0706922 -0.0691136 0.0984334 0.5063871 0.058756 -0.6490894 -0.7499743 0.4832135 0.0134644 0.5154849 -0.4076486 0.0018783 -0.0253768 0.026195 -0.0609103 -0.6938384 0.7048612 -0.0241564 0.3818691 -0.549268 0.0097894 -0.1031652 0.0963527 -0.04966 3.5516405 0.1205499 -0.5198562 0.2902814 3.4787893 0.1581692 0.4527124 0.2022592 3.004845 -1.5763216 -0.9629658 -0.2021072 -0.629222 -1.8845493 -0.3760125 -0.4079594 -0.4243947 -0.8033654 -1.4256429 0.6734038 0.3547446 0.5398831 -1.501473 -0.268998 0.0381876 -0.1447604 -0.9312478 -1.5102127 -0.3056465 0.6230158 -0.3216121 -0.8691628 0.3033064 0.6074347 0.315873 -1.490836 -1.0022702 0.0094457 0.0146319 -0.0044824 -1.0319233 0.1237988 -0.2098853 0.0427667 -1.4586679 -0.1182275 -0.2212682 0.1008788 -0.0078382 -0.0492789 -0.0118378 0.0404174 0.0967774 -0.1185266 1.1568985 0.8279462 0.2272143 0.3753949 0.9976975 0.0908501 0.0724412 -0.0929992 0.0285239 0.5917884 0.1114596 -0.7226939 -0.0127599 0.0708991 -0.1015644 -0.5783612 -0.1967441 0.9512632 -0.1071449 -0.0335547 0.1090235 0.0060476 -0.1154326 -0.0172162 0.0089337 0.0440846 -0.1696778 0.3468759 0.2663363 -0.7469744 0.1667697 -0.0902183 -0.0383883 -0.737554 -0.0691225 0.819155 -0.4466631 0.123487 0.1957457 0.1364111 -0.1673907 -0.0503966 0.1937986 -0.0426495 -0.2257468 0.9677533 -0.7374921 0.077022 -0.6879099 0.5239363 -0.0735989 0.0158881 -0.0136818 0.0194327 0.6000333 -0.8908414 0.0108566 -0.6304112 0.3906626 -0.0527048 0.1331175 -0.1316668 -0.1926872 0.6040714 -0.3563455 -0.2403299 -0.2434015 0.5609183 0.2443494 -0.3344413 0.404157 0.5747269 0.3357726 0.0366574 -0.1429134 0.117534 0.3995629 -0.2129542 -0.3760245 -0.2525187 1.0068639 0.1219996 0.0221737 0.0122084 0.0365647 0.1255557 0.0386739 0.0147644 0.0442295 0.0885413 0.1240422 0.0319036 0.0203942 0.0363097 0.126072 0.0414198 0.0166516 0.0374403 0.108363 -0.0244847 0.0992942 -0.0136952 0.0535469 0.0754867 -0.0005774 0.0091161 -0.0223392 0.2162306 0.0053852 0.0064086 0.0806464 -0.0673808 -0.028154 0.0539739 0.1100873 -0.0195649 0.0577879 -0.0208803 -0.0490538 -0.0835168 -0.0104781 0.0322419 -0.0873228 -0.0070494 -0.1330528 -0.0134041 0.0305591 0.1072826 -0.0015881 0.0995605 0.0208046 0.020784 -0.0389227 0.0591433 0.003495 0.112034 -0.0374691 -0.0280898 -0.0472417 -0.0400044 -0.0843622 0.0435089 -0.0134626 -0.0516783 0.0417344 0.1127519 -0.0333943 0.0715264 -0.0158973 0.0672948 0.0619812 0.0304402 0.002313 -0.0820814 -0.0669688 0.0442678 -0.0586148 0.099742 0.0340932 0.0051546 0.0227038 0.0296236 296.4919246|-53.9828746|261.7980989|-38.1204664|-22.4483182|246.7805488 0.000009724 0.000014460 -0.000015614 -0.000004636 -0.000012842 0.000008081 -0.000005490 0.000008508 0.000001738 0.000006605 -0.000003315 -0.000015736 0.000006707 0.000058629 -0.000044132 0.000014161 0.000010264 -0.000001798 0.000032759 -0.000037401 0.000037896 -0.000036501 -0.000010764 -0.000001973 -0.000005572 -0.000014337 0.000011621 0.000017332 0.000011435 -0.000012814 -0.000024563 -0.000026202 -0.000002990 -0.000016024 -0.000009319 0.000027970 -0.000014211 -0.000003042 0.000014818 0.000013600 -0.000002589 -0.000021318 -0.000005414 0.000024261 -0.000015526 0.000012040 -0.000015944 0.000008525 -0.000007279 0.000016879 -0.000017300 0.000000080 -0.000012249 -0.000010635 0.000005560 0.000000333 0.000019283 0.000002199 -0.000008154 -0.000010049 0.000001180 0.000004015 0.000005760 0.000004151 -0.000003635 -0.000008654 -0.000001055 -0.000001769 0.000006571 -0.000004364 -0.000006813 0.000013964 0.000001029 -0.000002673 0.000015102 0.000001044 0.000007687 0.000001957 -0.000001011 0.000004307 0.000002409 -0.000002050 0.000010271 0.000002845 356.8903609999999 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;1;2;3;4;6;7;8;9;5;20;21;22;23;24;25;26;27;28/rA:28nCl0Cl0Cl0Cl0P0O0O0O0O0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3155,-.4142,2.7187;3.5737,.1499,-2.1801;4.1987,-1.94,.2138;-2.2602,3.7063,.1279;-2.4158,-.4516,-.7374;-2.007,.729,.3113;-1.4392,-1.6521,-.3555;-3.8412,-.8442,-.1737;-2.4203,-.0522,-2.163;.4444,.6323,.2964;-.8083,1.4227,.2649;.7455,-.2648,1.331;1.3428,.7386,-.766;2.5047,-.0259,-.8069;1.8938,-1.0405,1.2999;2.7737,-.9278,.2251;-.8068,2.7537,.2266;-.5885,-2.3205,-1.3297;-4.0515,-1.2589,1.2096;1.1139,1.4094,-1.584;2.1123,-1.7286,2.1054;.1086,3.3258,.2708;.0772,-1.6026,-1.8091;-1.2005,-2.8289,-2.0757;-.0115,-3.0459,-.76;-3.8543,-.4198,1.8775;-3.4063,-2.1054,1.4484;-5.0972,-1.5528,1.2694; Gaussian 16 24-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(C10H9Cl4O4P)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 356.8903609999999 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;1;2;3;4;6;7;8;9;5;20;21;22;23;24;25;26;27;28/rA:28nCl0Cl0Cl0Cl0P0O0O0O0O0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3155,-.4142,2.7187;3.5737,.1499,-2.1801;4.1987,-1.94,.2138;-2.2602,3.7063,.1279;-2.4158,-.4516,-.7374;-2.007,.729,.3113;-1.4392,-1.6521,-.3555;-3.8412,-.8442,-.1737;-2.4203,-.0522,-2.163;.4444,.6323,.2964;-.8083,1.4227,.2649;.7455,-.2648,1.331;1.3428,.7386,-.766;2.5047,-.0259,-.8069;1.8938,-1.0405,1.2999;2.7737,-.9278,.2251;-.8068,2.7537,.2266;-.5885,-2.3205,-1.3297;-4.0515,-1.2589,1.2096;1.1139,1.4094,-1.584;2.1123,-1.7286,2.1054;.1086,3.3258,.2708;.0772,-1.6026,-1.8091;-1.2005,-2.8289,-2.0757;-.0115,-3.0459,-.76;-3.8543,-.4198,1.8775;-3.4063,-2.1054,1.4484;-5.0972,-1.5528,1.2694; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Tetrachlorvinphos CONF86 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 35 35 35 35 31 16 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 14.2400000 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 531 A 512 A 512 838 531 92 92 2286.7081600456 28 28 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0400470150 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 6.280279 0.000000 5.383293 3.238724 0.000000 5.241393 7.211789 8.579370 0.000000 4.044452 6.190118 6.846354 4.249753 0.000000 3.156538 6.138922 6.756009 2.993586 1.631182 0.000000 3.499315 5.630757 5.673877 5.442354 1.594037 2.537024 0.000000 4.580494 7.745598 8.123450 4.826677 1.582274 2.464646 2.540701 0.000000 5.328408 5.997471 7.281821 4.404519 1.480423 2.627372 2.605637 2.569707 0.000000 2.745866 4.019770 4.551737 4.097894 3.228700 2.453321 3.031676 4.557083 3.837171 0.000000 3.104527 5.176869 6.031608 2.709529 2.664906 1.385704 3.199531 3.811761 3.266281 1.481539 0.000000 1.753178 4.527529 3.997349 5.123595 3.782512 3.098987 3.088927 4.861815 4.719706 1.402061 2.529532 0.000000 4.027593 2.706163 4.036226 4.752694 3.942628 3.518722 3.690921 5.452449 4.091194 1.395393 2.481501 2.400173 0.000000 4.531408 1.749120 2.752339 6.124340 4.939403 4.709077 4.289812 6.429668 5.108398 2.428037 3.771342 2.778913 1.391449 0.000000 2.699219 4.043500 2.702105 6.415692 4.803148 4.395953 3.771300 5.924458 5.619589 2.430208 3.799966 1.386059 2.781490 2.416886 0.000000 4.003021 2.754390 1.747983 6.842808 5.299448 5.060328 4.313895 6.627356 5.783365 2.804353 4.284474 2.403301 2.409665 1.396718 1.393591 0.000000 4.060473 5.635762 6.861984 1.740522 3.713787 2.355183 4.488842 4.723610 4.023299 2.463943 1.331585 3.569451 3.109205 4.445320 4.779279 5.135529 0.000000 4.483087 4.914258 5.044309 6.421918 2.680074 3.742260 1.455911 3.754415 3.032322 3.525652 4.074631 3.617317 3.661348 3.886722 3.836026 3.957457 5.312040 0.000000 4.116883 8.462799 8.337957 5.388089 2.668027 2.989839 3.070551 1.459356 3.935907 4.962235 4.313017 4.900450 6.082050 6.969265 5.949959 6.903753 5.253140 4.423535 0.000000 4.886833 2.827083 4.895565 4.426164 4.079103 3.714131 4.171369 5.623231 3.868174 2.141953 2.667064 3.381651 1.082336 2.144341 3.863539 3.389692 2.962214 4.107956 6.450263 0.000000 2.828023 4.902060 2.824145 7.250318 5.496959 5.121253 4.321423 6.435829 6.447805 3.410000 4.674181 2.147208 3.863163 3.396277 1.081685 2.148061 5.669430 4.409649 6.246236 4.945221 0.000000 4.489938 5.300980 6.667887 2.403480 4.653808 3.349719 5.250434 5.760846 4.871334 2.714490 2.112481 3.797648 3.048274 4.258699 4.828103 5.019725 1.080415 5.910030 6.261612 2.850119 5.738249 0.000000 4.697567 3.928650 4.603559 6.115560 2.947669 3.778424 2.101195 4.313193 2.960899 3.092392 3.773352 3.478004 2.858467 3.063199 3.644400 3.444445 4.889149 1.090095 5.126139 3.193436 4.413694 5.349442 0.000000 5.440564 5.628199 5.931539 6.977628 2.986606 4.359695 2.097894 3.811834 3.034112 4.506916 4.869111 4.686879 4.572755 4.816115 4.916005 4.970064 6.051574 1.090587 4.624573 4.854047 5.446698 6.715670 1.790889 0.000000 4.372567 5.008275 4.460608 7.171917 3.537210 4.402217 2.035863 4.456192 4.090584 3.853916 4.653321 3.560851 4.019429 3.931099 3.448860 3.635063 5.936450 1.087986 4.836802 4.668509 3.802146 6.455632 1.786415 1.786529 0.000000 3.637407 8.483147 8.362359 4.756755 2.984642 2.680598 3.512415 2.094639 4.303122 4.699513 3.908150 4.634735 5.944695 6.913596 5.810221 6.849659 4.699353 4.956206 1.090397 6.325423 6.112660 5.684726 5.517850 5.336099 5.349729 0.000000 3.745248 8.183670 7.706305 6.068973 2.914462 3.359347 2.707176 2.100197 4.269628 4.863097 4.538484 4.543012 5.961977 6.659606 5.407988 6.408954 5.644561 3.962826 1.090829 6.479307 5.570296 6.575669 4.795699 4.219968 4.157669 1.796093 0.000000 5.124631 9.485955 9.363681 6.083482 3.525630 3.959090 4.003913 2.040160 4.604217 6.035794 5.315785 5.983331 7.132094 8.026941 7.009788 7.964417 6.167724 5.260557 1.087865 7.449485 7.259951 7.204075 6.021186 5.291790 5.675638 1.788347 1.787949 0.000000 C10H9Cl4O4P C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 356.8903609999999 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;1;2;3;4;6;7;8;9;5;20;21;22;23;24;25;26;27;28/rA:28nCl0Cl0Cl0Cl0P0O0O0O0O0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3965,-1.0772,-2.5206;-3.6816,1.5258,1.4838;-4.5817,-.8866,-.4809;3.0661,2.9999,-.5911;2.0665,-.7466,1.1482;2.0787,.2043,-.1771;.8577,-1.7511,.8822;3.3923,-1.5763,.9084;2.0327,-.0242,2.4399;-.3049,.6709,-.5226;1.0989,1.1409,-.4652;-.7222,-.3589,-1.3777;-1.2463,1.2327,.3407;-2.5634,.7842,.3617;-2.028,-.8234,-1.3617;-2.9512,-.2567,-.4849;1.4343,2.406,-.7102;-.2273,-1.9523,1.8318;3.6246,-2.3516,-.306;-.9351,2.0127,1.0235;-2.3349,-1.619,-2.0272;.7047,3.1419,-1.0159;-.7311,-1.008,2.0391;.1576,-2.3887,2.7542;-.9118,-2.6446,1.3461;3.7155,-1.678,-1.1587;2.811,-3.0622,-.4573;4.561,-2.8797,-.1393; 0.3444676 0.1619808 0.1498175 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= 512 RedAO= T EigKep= 1.24D-06 NBF= 512 NBsUse= 510 1.00D-06 EigRej= 7.81D-07 NBFU= 510 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= 523 523 523 523 523 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -2869.94540314436 -2869.94540314 1 2.862388305315e+03 -1.136709395614e+04 3.348091721206e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324047069 LenY= 11323764577 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. PT219.900S 2024-09-24T17:07:38.000 -101.57597 -101.57402 -101.57061 -101.56773 -77.21716 -19.18592 -19.17136 -19.16786 -19.10952 -10.27258 -10.27068 -10.26600 -10.26563 -10.24088 -10.22936 -10.22935 -10.22748 -10.21486 -10.21454 -9.49051 -9.48855 -9.48545 -9.48196 -7.25530 -7.25335 -7.25014 -7.24658 -7.24537 -7.24474 -7.24337 -7.24281 -7.24027 -7.23975 -7.23703 -7.23625 -6.69696 -4.85951 -4.85900 -4.85761 -1.12760 -1.07190 -1.05386 -0.99430 -0.94205 -0.90302 -0.88680 -0.87829 -0.84564 -0.80361 -0.76135 -0.74285 -0.73002 -0.71383 -0.65978 -0.64060 -0.62758 -0.57012 -0.55349 -0.53725 -0.53270 -0.51273 -0.50481 -0.49773 -0.48217 -0.47598 -0.47396 -0.46063 -0.45744 -0.45401 -0.43993 -0.43785 -0.42639 -0.42053 -0.40492 -0.39254 -0.38260 -0.37742 -0.36952 -0.36687 -0.36186 -0.34937 -0.34703 -0.33515 -0.33342 -0.33079 -0.32768 -0.32690 -0.32276 -0.31830 -0.28746 -0.26799 -0.25451 -0.06327 -0.04998 -0.02927 -0.01217 -0.00318 -0.00144 0.00711 0.01613 0.01855 0.01974 0.02207 0.03011 0.03658 0.03952 0.04430 0.05131 0.05470 0.06039 0.06106 0.06658 0.06834 0.07138 0.07705 0.08017 0.08565 0.09035 0.09093 0.09359 0.09747 0.10113 0.10322 0.10801 0.10946 0.11106 0.11146 0.11895 0.12137 0.12479 0.12617 0.12747 0.13557 0.14164 0.14208 0.14578 0.14802 0.15219 0.15505 0.16292 0.16654 0.16921 0.17053 0.17727 0.17808 0.18274 0.18702 0.19135 0.19385 0.20238 0.20611 0.20869 0.21249 0.21733 0.21907 0.22043 0.22523 0.22719 0.23206 0.23576 0.23892 0.24188 0.24438 0.25120 0.25331 0.25537 0.26445 0.26616 0.26823 0.27349 0.27540 0.28170 0.28858 0.28990 0.29300 0.29386 0.30632 0.31011 0.31349 0.31622 0.32030 0.32247 0.32905 0.33538 0.34235 0.34864 0.35306 0.35658 0.35951 0.36702 0.37827 0.38271 0.39732 0.40145 0.41237 0.41880 0.42702 0.43015 0.44606 0.44821 0.45354 0.45941 0.46532 0.46615 0.46885 0.47714 0.48000 0.48219 0.48667 0.49127 0.50111 0.50216 0.51592 0.52092 0.53888 0.54707 0.55290 0.56406 0.56611 0.56897 0.58397 0.58987 0.60094 0.60707 0.61097 0.62023 0.62417 0.63588 0.64881 0.65145 0.65634 0.66393 0.66901 0.67105 0.67378 0.68196 0.69286 0.70202 0.70823 0.71425 0.71788 0.72643 0.73450 0.73929 0.75119 0.76733 0.78045 0.79900 0.82362 0.83402 0.83748 0.84852 0.85030 0.85407 0.86092 0.86471 0.87392 0.87607 0.88257 0.88553 0.88859 0.89440 0.90479 0.91687 0.92143 0.92360 0.92827 0.93746 0.94047 0.94552 0.95360 0.95516 0.95765 0.96993 0.97837 0.99671 0.99972 1.00143 1.00912 1.02171 1.03198 1.04051 1.05257 1.06902 1.07312 1.07907 1.10164 1.10426 1.11469 1.13248 1.14352 1.15260 1.15863 1.19017 1.20566 1.21437 1.22073 1.22656 1.23432 1.23631 1.24980 1.25453 1.26405 1.26714 1.28085 1.28593 1.30749 1.31018 1.32252 1.33400 1.35680 1.36563 1.37700 1.41149 1.42775 1.43436 1.46345 1.47412 1.48469 1.49822 1.53049 1.53393 1.55147 1.55712 1.58666 1.59388 1.60745 1.60827 1.62025 1.63149 1.63778 1.64842 1.65252 1.68142 1.68901 1.69790 1.70505 1.71831 1.72417 1.74359 1.75898 1.76278 1.77362 1.78309 1.79250 1.80737 1.82237 1.83790 1.84671 1.88116 1.88512 1.90322 1.91793 1.93700 1.94264 1.95167 1.99898 2.00351 2.01374 2.02257 2.05303 2.06965 2.08102 2.11717 2.13898 2.14703 2.15745 2.16588 2.18614 2.19857 2.21935 2.24253 2.25158 2.26304 2.28040 2.29326 2.32125 2.32909 2.35991 2.37868 2.41062 2.43042 2.43930 2.45798 2.46521 2.48570 2.49785 2.50595 2.50937 2.53051 2.53637 2.54709 2.55171 2.56737 2.57381 2.60417 2.60500 2.61713 2.64308 2.67150 2.68724 2.70668 2.71534 2.73712 2.74660 2.76893 2.77041 2.78439 2.80309 2.81828 2.81945 2.82697 2.84458 2.85622 2.86557 2.87964 2.89463 2.91095 2.92054 2.93614 2.96205 2.98588 3.02041 3.03619 3.04826 3.07704 3.07913 3.08646 3.09160 3.10843 3.11783 3.14001 3.14983 3.17087 3.19761 3.23212 3.29034 3.29839 3.34061 3.38532 3.43517 3.45848 3.50593 3.54894 3.60192 3.65454 3.77339 3.78774 3.80455 3.81158 3.82017 3.83124 3.92713 3.97679 4.02421 4.11928 4.12955 4.28585 4.81438 4.99397 5.03834 5.04439 5.06577 5.10207 5.12355 5.17205 5.18612 5.28254 5.45679 5.47875 5.62326 7.33264 9.76156 9.78112 9.79555 9.85668 13.94598 14.03431 14.13038 23.45638 23.65896 23.84744 23.90073 23.90306 23.93746 23.96672 24.04635 24.09912 24.19375 25.81853 25.85556 25.88310 25.97435 26.01154 26.08425 26.14760 26.36034 26.48216 26.56614 26.76553 26.83731 49.88816 49.90203 49.93133 49.95130 163.43769 215.75431 215.77194 215.79127 215.86444 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Cl Cl Cl Cl P O O O O C C C C C C C C C C H H H H H H H H H 0.304206 0.572034 0.532907 0.338506 0.334414 -0.098437 -0.177731 -0.147894 -0.296589 0.810332 -0.375416 -0.187445 -0.820575 0.116016 -0.769407 -0.102549 -1.211246 -0.302533 -0.347877 0.203645 0.206267 0.242684 0.201879 0.200284 0.181955 0.202319 0.198373 0.191881 -0.00000 -2.8325 -3.2722 -3.5972 5.6276 -156.1537 -132.3478 -155.0301 -8.4565 -11.1135 -1.9734 -8.3099 15.4961 -7.1862 -8.4565 -11.1135 -1.9734 54.3773 -30.8380 -16.7189 14.3971 -55.2548 -39.5735 -28.5491 -18.0788 3.3293 6.6939 -5951.4405 -2142.4415 -1672.0004 -115.9626 -106.1565 -92.8309 -9.7802 -89.8656 -12.3495 -1291.0751 -1318.6255 -600.2532 58.9703 -13.4630 -8.0965 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTA ALCAMI 2024-09-24T00:00:00.000 0 Wavefunction Tetrachlorvinphos CONF86 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2869.9454031 RMSD=9.031e-09 Dipole=1.0002113,-1.1999001,1.5690746 Quadrupole=-4.8821211,8.0522901,-3.170169,8.0720197,-9.7356856,-0.6108847 PG=C01 [X(C10H9Cl4O4P1)] 0 -0.3154569882 -0.4141813287 2.7186506359 0 3.5736986307 0.1498683354 -2.1801474675 0 4.1987111068 -1.9399864803 0.2138447575 0 -2.2602477804 3.7062554622 0.1278993407 0 -2.4158313346 -0.4515520148 -0.737448716 0 -2.0069675941 0.7290444424 0.3112541948 0 -1.4391853728 -1.6520501749 -0.355454165 0 -3.8411594041 -0.8441943053 -0.1736565682 0 -2.420342626 -0.0522028263 -2.1629842592 0 0.4444004821 0.6322969417 0.2964039083 0 -0.8082800809 1.4227103907 0.2648698766 0 0.7455193094 -0.2647902787 1.3309747639 0 1.3427762288 0.7385599298 -0.7660235767 0 2.5047054455 -0.0258876265 -0.8069087065 0 1.8937603843 -1.0405059879 1.2998973154 0 2.773660729 -0.9277862732 0.225110583 0 -0.8068394804 2.7537454102 0.2266183907 0 -0.5885222083 -2.3204882337 -1.3297434834 0 -4.0515044005 -1.2588985664 1.2096349573 0 1.1139332482 1.4094347428 -1.5839537964 0 2.1122980252 -1.728581074 2.1054010792 0 0.1086277792 3.3258182223 0.2707736279 0 0.0772237166 -1.602637423 -1.8090979869 0 -1.2004602158 -2.8289094416 -2.0756787673 0 -0.0114720279 -3.0458537574 -0.76003177 0 -3.8542663635 -0.4198445932 1.8775062835 0 -3.4062655126 -2.1054029459 1.4483939706 0 -5.0972186384 -1.5527615345 1.2694312802 Gaussian 16 24-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(C10H9Cl4O4P)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) 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 0 0 356.8903609999999 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;1;2;3;4;6;7;8;9;5;20;21;22;23;24;25;26;27;28/rA:28nCl0Cl0Cl0Cl0P0O0O0O0O0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3155,-.4142,2.7187;3.5737,.1499,-2.1801;4.1987,-1.94,.2138;-2.2602,3.7063,.1279;-2.4158,-.4516,-.7374;-2.007,.729,.3113;-1.4392,-1.6521,-.3555;-3.8412,-.8442,-.1737;-2.4203,-.0522,-2.163;.4444,.6323,.2964;-.8083,1.4227,.2649;.7455,-.2648,1.331;1.3428,.7386,-.766;2.5047,-.0259,-.8069;1.8938,-1.0405,1.2999;2.7737,-.9278,.2251;-.8068,2.7537,.2266;-.5885,-2.3205,-1.3297;-4.0515,-1.2589,1.2096;1.1139,1.4094,-1.584;2.1123,-1.7286,2.1054;.1086,3.3258,.2708;.0772,-1.6026,-1.8091;-1.2005,-2.8289,-2.0757;-.0115,-3.0459,-.76;-3.8543,-.4198,1.8775;-3.4063,-2.1054,1.4484;-5.0972,-1.5528,1.2694; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 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 Tetrachlorvinphos CONF86 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 35 35 35 35 31 16 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 14.2400000 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 531 A 512 A 512 838 531 92 92 2286.7081600456 28 28 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0400470150 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 6.280279 0.000000 5.383293 3.238724 0.000000 5.241393 7.211789 8.579370 0.000000 4.044452 6.190118 6.846354 4.249753 0.000000 3.156538 6.138922 6.756009 2.993586 1.631182 0.000000 3.499315 5.630757 5.673877 5.442354 1.594037 2.537024 0.000000 4.580494 7.745598 8.123450 4.826677 1.582274 2.464646 2.540701 0.000000 5.328408 5.997471 7.281821 4.404519 1.480423 2.627372 2.605637 2.569707 0.000000 2.745866 4.019770 4.551737 4.097894 3.228700 2.453321 3.031676 4.557083 3.837171 0.000000 3.104527 5.176869 6.031608 2.709529 2.664906 1.385704 3.199531 3.811761 3.266281 1.481539 0.000000 1.753178 4.527529 3.997349 5.123595 3.782512 3.098987 3.088927 4.861815 4.719706 1.402061 2.529532 0.000000 4.027593 2.706163 4.036226 4.752694 3.942628 3.518722 3.690921 5.452449 4.091194 1.395393 2.481501 2.400173 0.000000 4.531408 1.749120 2.752339 6.124340 4.939403 4.709077 4.289812 6.429668 5.108398 2.428037 3.771342 2.778913 1.391449 0.000000 2.699219 4.043500 2.702105 6.415692 4.803148 4.395953 3.771300 5.924458 5.619589 2.430208 3.799966 1.386059 2.781490 2.416886 0.000000 4.003021 2.754390 1.747983 6.842808 5.299448 5.060328 4.313895 6.627356 5.783365 2.804353 4.284474 2.403301 2.409665 1.396718 1.393591 0.000000 4.060473 5.635762 6.861984 1.740522 3.713787 2.355183 4.488842 4.723610 4.023299 2.463943 1.331585 3.569451 3.109205 4.445320 4.779279 5.135529 0.000000 4.483087 4.914258 5.044309 6.421918 2.680074 3.742260 1.455911 3.754415 3.032322 3.525652 4.074631 3.617317 3.661348 3.886722 3.836026 3.957457 5.312040 0.000000 4.116883 8.462799 8.337957 5.388089 2.668027 2.989839 3.070551 1.459356 3.935907 4.962235 4.313017 4.900450 6.082050 6.969265 5.949959 6.903753 5.253140 4.423535 0.000000 4.886833 2.827083 4.895565 4.426164 4.079103 3.714131 4.171369 5.623231 3.868174 2.141953 2.667064 3.381651 1.082336 2.144341 3.863539 3.389692 2.962214 4.107956 6.450263 0.000000 2.828023 4.902060 2.824145 7.250318 5.496959 5.121253 4.321423 6.435829 6.447805 3.410000 4.674181 2.147208 3.863163 3.396277 1.081685 2.148061 5.669430 4.409649 6.246236 4.945221 0.000000 4.489938 5.300980 6.667887 2.403480 4.653808 3.349719 5.250434 5.760846 4.871334 2.714490 2.112481 3.797648 3.048274 4.258699 4.828103 5.019725 1.080415 5.910030 6.261612 2.850119 5.738249 0.000000 4.697567 3.928650 4.603559 6.115560 2.947669 3.778424 2.101195 4.313193 2.960899 3.092392 3.773352 3.478004 2.858467 3.063199 3.644400 3.444445 4.889149 1.090095 5.126139 3.193436 4.413694 5.349442 0.000000 5.440564 5.628199 5.931539 6.977628 2.986606 4.359695 2.097894 3.811834 3.034112 4.506916 4.869111 4.686879 4.572755 4.816115 4.916005 4.970064 6.051574 1.090587 4.624573 4.854047 5.446698 6.715670 1.790889 0.000000 4.372567 5.008275 4.460608 7.171917 3.537210 4.402217 2.035863 4.456192 4.090584 3.853916 4.653321 3.560851 4.019429 3.931099 3.448860 3.635063 5.936450 1.087986 4.836802 4.668509 3.802146 6.455632 1.786415 1.786529 0.000000 3.637407 8.483147 8.362359 4.756755 2.984642 2.680598 3.512415 2.094639 4.303122 4.699513 3.908150 4.634735 5.944695 6.913596 5.810221 6.849659 4.699353 4.956206 1.090397 6.325423 6.112660 5.684726 5.517850 5.336099 5.349729 0.000000 3.745248 8.183670 7.706305 6.068973 2.914462 3.359347 2.707176 2.100197 4.269628 4.863097 4.538484 4.543012 5.961977 6.659606 5.407988 6.408954 5.644561 3.962826 1.090829 6.479307 5.570296 6.575669 4.795699 4.219968 4.157669 1.796093 0.000000 5.124631 9.485955 9.363681 6.083482 3.525630 3.959090 4.003913 2.040160 4.604217 6.035794 5.315785 5.983331 7.132094 8.026941 7.009788 7.964417 6.167724 5.260557 1.087865 7.449485 7.259951 7.204075 6.021186 5.291790 5.675638 1.788347 1.787949 0.000000 C10H9Cl4O4P C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 356.8903609999999 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;1;2;3;4;6;7;8;9;5;20;21;22;23;24;25;26;27;28/rA:28nCl0Cl0Cl0Cl0P0O0O0O0O0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3965,-1.0772,-2.5206;-3.6816,1.5258,1.4838;-4.5817,-.8866,-.4809;3.0661,2.9999,-.5911;2.0665,-.7466,1.1482;2.0787,.2043,-.1771;.8577,-1.7511,.8822;3.3923,-1.5763,.9084;2.0327,-.0242,2.4399;-.3049,.6709,-.5226;1.0989,1.1409,-.4652;-.7222,-.3589,-1.3777;-1.2463,1.2327,.3407;-2.5634,.7842,.3617;-2.028,-.8234,-1.3617;-2.9512,-.2567,-.4849;1.4343,2.406,-.7102;-.2273,-1.9523,1.8318;3.6246,-2.3516,-.306;-.9351,2.0127,1.0235;-2.3349,-1.619,-2.0272;.7047,3.1419,-1.0159;-.7311,-1.008,2.0391;.1576,-2.3887,2.7542;-.9118,-2.6446,1.3461;3.7155,-1.678,-1.1587;2.811,-3.0622,-.4573;4.561,-2.8797,-.1393; 0.3444676 0.1619808 0.1498175 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= 512 RedAO= T EigKep= 1.24D-06 NBF= 512 NBsUse= 510 1.00D-06 EigRej= 7.81D-07 NBFU= 510 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= 523 523 523 523 523 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -2869.94540314437 -2869.94540314434 0.000000000031 -2869.94540314 2 2.862388305325e+03 -1.136709395597e+04 3.348091721020e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324047069 LenY= 11323764577 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 4.5910 270.06 0.1715 0.000 90 93 0.16665 90 94 -0.10409 91 93 -0.13975 92 93 0.57233 92 94 0.32731 -2869.77668704 2 Singlet-A 4.6520 266.52 0.0966 0.000 91 93 0.46763 92 93 0.34632 92 94 -0.37699 3 Singlet-A 5.0735 244.38 0.1043 0.000 90 93 0.10048 90 94 0.18713 91 93 0.43227 91 94 0.17622 92 93 -0.15541 92 94 0.44343 4 Singlet-A 5.2507 236.13 0.0049 0.000 90 93 -0.22872 90 94 0.10686 91 94 0.30749 91 95 -0.20734 92 95 0.53022 5 Singlet-A 5.2925 234.26 0.0357 0.000 90 93 -0.28202 91 93 -0.15736 91 94 0.46693 91 95 0.15072 92 95 -0.34753 92 96 -0.11273 6 Singlet-A 5.6364 219.97 0.1006 0.000 90 93 -0.18717 90 95 -0.20256 91 94 -0.10797 91 95 0.59137 92 95 0.20082 7 Singlet-A 5.7260 216.53 0.6784 0.000 90 93 0.43975 91 94 0.32132 91 95 0.18524 92 94 -0.18171 92 96 0.28211 8 Singlet-A 5.9032 210.03 0.0699 0.000 90 93 -0.24988 90 94 -0.36525 91 96 -0.18718 92 96 0.44910 92 98 -0.11911 9 Singlet-A 5.9605 208.01 0.0540 0.000 90 94 0.43042 91 93 -0.12494 91 94 -0.13610 91 96 0.12222 92 96 0.28194 92 97 0.25296 92 98 -0.21614 92 99 -0.12740 10 Singlet-A 6.0724 204.18 0.0213 0.000 89 93 0.10572 90 95 0.43681 91 98 0.12484 92 95 0.12624 92 96 -0.13746 92 98 -0.41073 92 99 0.13276 PT9786.100S 2024-09-24T17:28:20.000 -101.57597 -101.57402 -101.57061 -101.56773 -77.21716 -19.18592 -19.17136 -19.16786 -19.10952 -10.27258 -10.27068 -10.26600 -10.26563 -10.24088 -10.22936 -10.22935 -10.22748 -10.21486 -10.21454 -9.49051 -9.48855 -9.48545 -9.48196 -7.25530 -7.25335 -7.25014 -7.24658 -7.24537 -7.24474 -7.24337 -7.24281 -7.24027 -7.23975 -7.23703 -7.23625 -6.69696 -4.85951 -4.85900 -4.85761 -1.12760 -1.07190 -1.05386 -0.99430 -0.94205 -0.90302 -0.88680 -0.87829 -0.84564 -0.80361 -0.76135 -0.74285 -0.73002 -0.71383 -0.65978 -0.64060 -0.62758 -0.57012 -0.55349 -0.53725 -0.53270 -0.51273 -0.50481 -0.49773 -0.48217 -0.47598 -0.47396 -0.46063 -0.45744 -0.45401 -0.43993 -0.43785 -0.42639 -0.42053 -0.40492 -0.39254 -0.38260 -0.37742 -0.36952 -0.36687 -0.36186 -0.34937 -0.34703 -0.33515 -0.33342 -0.33079 -0.32768 -0.32690 -0.32276 -0.31830 -0.28746 -0.26799 -0.25451 -0.06327 -0.04998 -0.02927 -0.01217 -0.00318 -0.00144 0.00711 0.01613 0.01855 0.01974 0.02207 0.03011 0.03658 0.03952 0.04430 0.05131 0.05470 0.06039 0.06106 0.06658 0.06834 0.07138 0.07705 0.08017 0.08565 0.09035 0.09093 0.09359 0.09747 0.10113 0.10322 0.10801 0.10946 0.11106 0.11146 0.11895 0.12137 0.12479 0.12617 0.12747 0.13557 0.14164 0.14208 0.14578 0.14802 0.15219 0.15505 0.16292 0.16654 0.16921 0.17053 0.17727 0.17808 0.18274 0.18702 0.19135 0.19385 0.20238 0.20611 0.20869 0.21249 0.21733 0.21907 0.22043 0.22523 0.22719 0.23206 0.23576 0.23892 0.24188 0.24438 0.25120 0.25331 0.25537 0.26445 0.26616 0.26823 0.27349 0.27540 0.28170 0.28858 0.28990 0.29300 0.29386 0.30632 0.31011 0.31349 0.31622 0.32030 0.32247 0.32905 0.33538 0.34235 0.34864 0.35306 0.35658 0.35951 0.36702 0.37827 0.38271 0.39732 0.40145 0.41237 0.41880 0.42702 0.43015 0.44606 0.44821 0.45354 0.45941 0.46532 0.46615 0.46885 0.47714 0.48000 0.48219 0.48667 0.49127 0.50111 0.50216 0.51592 0.52092 0.53888 0.54707 0.55290 0.56406 0.56611 0.56897 0.58397 0.58987 0.60094 0.60707 0.61097 0.62023 0.62417 0.63588 0.64881 0.65145 0.65634 0.66393 0.66901 0.67105 0.67378 0.68196 0.69286 0.70202 0.70823 0.71425 0.71788 0.72643 0.73450 0.73929 0.75119 0.76733 0.78045 0.79900 0.82362 0.83402 0.83748 0.84852 0.85030 0.85407 0.86092 0.86471 0.87392 0.87607 0.88257 0.88553 0.88859 0.89440 0.90479 0.91687 0.92143 0.92360 0.92827 0.93746 0.94047 0.94552 0.95360 0.95516 0.95765 0.96993 0.97837 0.99671 0.99972 1.00143 1.00912 1.02171 1.03198 1.04051 1.05257 1.06902 1.07312 1.07907 1.10164 1.10426 1.11469 1.13248 1.14352 1.15260 1.15863 1.19017 1.20566 1.21437 1.22073 1.22656 1.23432 1.23631 1.24980 1.25453 1.26405 1.26714 1.28085 1.28593 1.30749 1.31018 1.32252 1.33400 1.35680 1.36563 1.37700 1.41149 1.42775 1.43436 1.46345 1.47412 1.48469 1.49822 1.53049 1.53393 1.55147 1.55712 1.58666 1.59388 1.60745 1.60827 1.62025 1.63149 1.63778 1.64842 1.65252 1.68142 1.68901 1.69790 1.70505 1.71831 1.72417 1.74359 1.75898 1.76278 1.77362 1.78309 1.79250 1.80737 1.82237 1.83790 1.84671 1.88116 1.88512 1.90322 1.91793 1.93700 1.94264 1.95167 1.99898 2.00351 2.01374 2.02257 2.05303 2.06965 2.08102 2.11717 2.13898 2.14703 2.15745 2.16588 2.18614 2.19857 2.21935 2.24253 2.25158 2.26304 2.28040 2.29326 2.32125 2.32909 2.35991 2.37868 2.41062 2.43042 2.43930 2.45798 2.46521 2.48570 2.49785 2.50595 2.50937 2.53051 2.53637 2.54709 2.55171 2.56737 2.57381 2.60417 2.60500 2.61713 2.64308 2.67150 2.68724 2.70668 2.71534 2.73712 2.74660 2.76893 2.77041 2.78439 2.80309 2.81828 2.81945 2.82697 2.84458 2.85622 2.86557 2.87964 2.89463 2.91095 2.92054 2.93614 2.96205 2.98588 3.02041 3.03619 3.04826 3.07704 3.07913 3.08646 3.09160 3.10843 3.11783 3.14001 3.14983 3.17087 3.19761 3.23212 3.29034 3.29839 3.34061 3.38532 3.43517 3.45848 3.50593 3.54894 3.60192 3.65454 3.77339 3.78774 3.80455 3.81158 3.82017 3.83124 3.92713 3.97679 4.02421 4.11928 4.12955 4.28585 4.81438 4.99397 5.03834 5.04439 5.06577 5.10207 5.12355 5.17205 5.18612 5.28254 5.45679 5.47875 5.62326 7.33264 9.76156 9.78112 9.79555 9.85668 13.94598 14.03431 14.13038 23.45638 23.65896 23.84744 23.90073 23.90306 23.93746 23.96672 24.04635 24.09912 24.19375 25.81853 25.85556 25.88310 25.97435 26.01154 26.08425 26.14760 26.36034 26.48216 26.56614 26.76553 26.83731 49.88816 49.90203 49.93133 49.95130 163.43769 215.75431 215.77194 215.79127 215.86444 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Cl Cl Cl Cl P O O O O C C C C C C C C C C H H H H H H H H H 0.304206 0.572034 0.532907 0.338506 0.334414 -0.098437 -0.177731 -0.147894 -0.296589 0.810332 -0.375416 -0.187445 -0.820575 0.116016 -0.769407 -0.102549 -1.211246 -0.302533 -0.347877 0.203645 0.206267 0.242684 0.201879 0.200284 0.181955 0.202319 0.198373 0.191881 -0.00000 -2.8325 -3.2722 -3.5972 5.6276 -156.1537 -132.3478 -155.0301 -8.4565 -11.1135 -1.9734 -8.3099 15.4961 -7.1862 -8.4565 -11.1135 -1.9734 54.3773 -30.8380 -16.7189 14.3971 -55.2548 -39.5735 -28.5491 -18.0788 3.3293 6.6939 -5951.4405 -2142.4415 -1672.0004 -115.9626 -106.1565 -92.8309 -9.7802 -89.8655 -12.3495 -1291.0751 -1318.6255 -600.2532 58.9703 -13.4630 -8.0965 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTA ALCAMI 2024-09-24T00:00:00.000 0 Electronic spectrum Tetrachlorvinphos CONF86 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2869.9454031 RMSD=5.190e-10 PG=C01 [X(C10H9Cl4O4P1)] 0 -0.3154569882 -0.4141813287 2.7186506359 0 3.5736986307 0.1498683354 -2.1801474675 0 4.1987111068 -1.9399864803 0.2138447575 0 -2.2602477804 3.7062554622 0.1278993407 0 -2.4158313346 -0.4515520148 -0.737448716 0 -2.0069675941 0.7290444424 0.3112541948 0 -1.4391853728 -1.6520501749 -0.355454165 0 -3.8411594041 -0.8441943053 -0.1736565682 0 -2.420342626 -0.0522028263 -2.1629842592 0 0.4444004821 0.6322969417 0.2964039083 0 -0.8082800809 1.4227103907 0.2648698766 0 0.7455193094 -0.2647902787 1.3309747639 0 1.3427762288 0.7385599298 -0.7660235767 0 2.5047054455 -0.0258876265 -0.8069087065 0 1.8937603843 -1.0405059879 1.2998973154 0 2.773660729 -0.9277862732 0.225110583 0 -0.8068394804 2.7537454102 0.2266183907 0 -0.5885222083 -2.3204882337 -1.3297434834 0 -4.0515044005 -1.2588985664 1.2096349573 0 1.1139332482 1.4094347428 -1.5839537964 0 2.1122980252 -1.728581074 2.1054010792 0 0.1086277792 3.3258182223 0.2707736279 0 0.0772237166 -1.602637423 -1.8090979869 0 -1.2004602158 -2.8289094416 -2.0756787673 0 -0.0114720279 -3.0458537574 -0.76003177 0 -3.8542663635 -0.4198445932 1.8775062835 0 -3.4062655126 -2.1054029459 1.4483939706 0 -5.0972186384 -1.5527615345 1.2694312802 Gaussian 16 24-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(C10H9Cl4O4P)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) 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 0 0 356.8903609999999 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;1;2;3;4;6;7;8;9;5;20;21;22;23;24;25;26;27;28/rA:28nCl0Cl0Cl0Cl0P0O0O0O0O0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3155,-.4142,2.7187;3.5737,.1499,-2.1801;4.1987,-1.94,.2138;-2.2602,3.7063,.1279;-2.4158,-.4516,-.7374;-2.007,.729,.3113;-1.4392,-1.6521,-.3555;-3.8412,-.8442,-.1737;-2.4203,-.0522,-2.163;.4444,.6323,.2964;-.8083,1.4227,.2649;.7455,-.2648,1.331;1.3428,.7386,-.766;2.5047,-.0259,-.8069;1.8938,-1.0405,1.2999;2.7737,-.9278,.2251;-.8068,2.7537,.2266;-.5885,-2.3205,-1.3297;-4.0515,-1.2589,1.2096;1.1139,1.4094,-1.584;2.1123,-1.7286,2.1054;.1086,3.3258,.2708;.0772,-1.6026,-1.8091;-1.2005,-2.8289,-2.0757;-.0115,-3.0459,-.76;-3.8543,-.4198,1.8775;-3.4063,-2.1054,1.4484;-5.0972,-1.5528,1.2694; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Tetrachlorvinphos CONF86 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 35 35 35 35 31 16 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 14.2400000 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 976 A 862 A 862 1283 976 92 92 2286.7081600456 28 28 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0400470150 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 6.280279 0.000000 5.383293 3.238724 0.000000 5.241393 7.211789 8.579370 0.000000 4.044452 6.190118 6.846354 4.249753 0.000000 3.156538 6.138922 6.756009 2.993586 1.631182 0.000000 3.499315 5.630757 5.673877 5.442354 1.594037 2.537024 0.000000 4.580494 7.745598 8.123450 4.826677 1.582274 2.464646 2.540701 0.000000 5.328408 5.997471 7.281821 4.404519 1.480423 2.627372 2.605637 2.569707 0.000000 2.745866 4.019770 4.551737 4.097894 3.228700 2.453321 3.031676 4.557083 3.837171 0.000000 3.104527 5.176869 6.031608 2.709529 2.664906 1.385704 3.199531 3.811761 3.266281 1.481539 0.000000 1.753178 4.527529 3.997349 5.123595 3.782512 3.098987 3.088927 4.861815 4.719706 1.402061 2.529532 0.000000 4.027593 2.706163 4.036226 4.752694 3.942628 3.518722 3.690921 5.452449 4.091194 1.395393 2.481501 2.400173 0.000000 4.531408 1.749120 2.752339 6.124340 4.939403 4.709077 4.289812 6.429668 5.108398 2.428037 3.771342 2.778913 1.391449 0.000000 2.699219 4.043500 2.702105 6.415692 4.803148 4.395953 3.771300 5.924458 5.619589 2.430208 3.799966 1.386059 2.781490 2.416886 0.000000 4.003021 2.754390 1.747983 6.842808 5.299448 5.060328 4.313895 6.627356 5.783365 2.804353 4.284474 2.403301 2.409665 1.396718 1.393591 0.000000 4.060473 5.635762 6.861984 1.740522 3.713787 2.355183 4.488842 4.723610 4.023299 2.463943 1.331585 3.569451 3.109205 4.445320 4.779279 5.135529 0.000000 4.483087 4.914258 5.044309 6.421918 2.680074 3.742260 1.455911 3.754415 3.032322 3.525652 4.074631 3.617317 3.661348 3.886722 3.836026 3.957457 5.312040 0.000000 4.116883 8.462799 8.337957 5.388089 2.668027 2.989839 3.070551 1.459356 3.935907 4.962235 4.313017 4.900450 6.082050 6.969265 5.949959 6.903753 5.253140 4.423535 0.000000 4.886833 2.827083 4.895565 4.426164 4.079103 3.714131 4.171369 5.623231 3.868174 2.141953 2.667064 3.381651 1.082336 2.144341 3.863539 3.389692 2.962214 4.107956 6.450263 0.000000 2.828023 4.902060 2.824145 7.250318 5.496959 5.121253 4.321423 6.435829 6.447805 3.410000 4.674181 2.147208 3.863163 3.396277 1.081685 2.148061 5.669430 4.409649 6.246236 4.945221 0.000000 4.489938 5.300980 6.667887 2.403480 4.653808 3.349719 5.250434 5.760846 4.871334 2.714490 2.112481 3.797648 3.048274 4.258699 4.828103 5.019725 1.080415 5.910030 6.261612 2.850119 5.738249 0.000000 4.697567 3.928650 4.603559 6.115560 2.947669 3.778424 2.101195 4.313193 2.960899 3.092392 3.773352 3.478004 2.858467 3.063199 3.644400 3.444445 4.889149 1.090095 5.126139 3.193436 4.413694 5.349442 0.000000 5.440564 5.628199 5.931539 6.977628 2.986606 4.359695 2.097894 3.811834 3.034112 4.506916 4.869111 4.686879 4.572755 4.816115 4.916005 4.970064 6.051574 1.090587 4.624573 4.854047 5.446698 6.715670 1.790889 0.000000 4.372567 5.008275 4.460608 7.171917 3.537210 4.402217 2.035863 4.456192 4.090584 3.853916 4.653321 3.560851 4.019429 3.931099 3.448860 3.635063 5.936450 1.087986 4.836802 4.668509 3.802146 6.455632 1.786415 1.786529 0.000000 3.637407 8.483147 8.362359 4.756755 2.984642 2.680598 3.512415 2.094639 4.303122 4.699513 3.908150 4.634735 5.944695 6.913596 5.810221 6.849659 4.699353 4.956206 1.090397 6.325423 6.112660 5.684726 5.517850 5.336099 5.349729 0.000000 3.745248 8.183670 7.706305 6.068973 2.914462 3.359347 2.707176 2.100197 4.269628 4.863097 4.538484 4.543012 5.961977 6.659606 5.407988 6.408954 5.644561 3.962826 1.090829 6.479307 5.570296 6.575669 4.795699 4.219968 4.157669 1.796093 0.000000 5.124631 9.485955 9.363681 6.083482 3.525630 3.959090 4.003913 2.040160 4.604217 6.035794 5.315785 5.983331 7.132094 8.026941 7.009788 7.964417 6.167724 5.260557 1.087865 7.449485 7.259951 7.204075 6.021186 5.291790 5.675638 1.788347 1.787949 0.000000 C10H9Cl4O4P C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 356.8903609999999 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;1;2;3;4;6;7;8;9;5;20;21;22;23;24;25;26;27;28/rA:28nCl0Cl0Cl0Cl0P0O0O0O0O0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3965,-1.0772,-2.5206;-3.6816,1.5258,1.4838;-4.5817,-.8866,-.4809;3.0661,2.9999,-.5911;2.0665,-.7466,1.1482;2.0787,.2043,-.1771;.8577,-1.7511,.8822;3.3923,-1.5763,.9084;2.0327,-.0242,2.4399;-.3049,.6709,-.5226;1.0989,1.1409,-.4652;-.7222,-.3589,-1.3777;-1.2463,1.2327,.3407;-2.5634,.7842,.3617;-2.028,-.8234,-1.3617;-2.9512,-.2567,-.4849;1.4343,2.406,-.7102;-.2273,-1.9523,1.8318;3.6246,-2.3516,-.306;-.9351,2.0127,1.0235;-2.3349,-1.619,-2.0272;.7047,3.1419,-1.0159;-.7311,-1.008,2.0391;.1576,-2.3887,2.7542;-.9118,-2.6446,1.3461;3.7155,-1.678,-1.1587;2.811,-3.0622,-.4573;4.561,-2.8797,-.1393; 0.3444676 0.1619808 0.1498175 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= 862 RedAO= T EigKep= 1.34D-06 NBF= 862 NBsUse= 858 1.00D-06 EigRej= 9.58D-07 NBFU= 858 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= 959 959 959 959 959 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -2869.94815063796 -2870.05396605414 -0.105815416176 -2870.05335285031 0.000613203824 -2870.05595550004 -0.002602649728 -2870.05603514327 -0.000079643228 -2870.05604391732 -0.000008774048 -2870.05604559295 -0.000001675638 -2870.05604564818 -0.000000055227 -2870.05604566231 -0.000000014129 -2870.05604566438 -0.000000002067 -2870.05604566415 0.000000000222 -2870.05604566407 0.000000000088 -2870.05604566 12 2.862023021068e+03 -1.136765009376e+04 3.348902500547e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11322699193 LenY= 11321745641 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. PT9333S 2024-09-24T17:48:07.000 -101.57352 -101.57163 -101.56852 -101.56554 -77.19732 -19.18404 -19.16944 -19.16586 -19.10539 -10.26958 -10.26770 -10.26312 -10.26283 -10.23763 -10.22713 -10.22661 -10.22489 -10.21218 -10.21196 -9.48815 -9.48626 -9.48348 -9.47972 -7.25219 -7.25031 -7.24742 -7.24362 -7.24343 -7.24280 -7.24150 -7.24093 -7.23871 -7.23818 -7.23518 -7.23445 -6.67294 -4.83618 -4.83553 -4.83352 -1.11904 -1.06574 -1.04791 -0.98499 -0.93812 -0.89926 -0.88296 -0.87461 -0.84259 -0.80018 -0.75797 -0.73887 -0.72647 -0.71048 -0.65652 -0.63570 -0.62490 -0.56667 -0.54983 -0.53301 -0.52954 -0.50946 -0.50216 -0.49426 -0.48016 -0.47379 -0.47230 -0.45803 -0.45584 -0.45255 -0.43824 -0.43567 -0.42294 -0.41783 -0.40233 -0.39163 -0.38018 -0.37550 -0.36831 -0.36593 -0.36040 -0.34814 -0.34562 -0.33376 -0.33260 -0.32964 -0.32646 -0.32574 -0.32138 -0.31741 -0.28616 -0.26675 -0.25308 -0.06334 -0.05053 -0.03010 -0.01191 -0.00378 -0.00227 0.00670 0.01490 0.01728 0.01805 0.02090 0.02882 0.03478 0.03766 0.04264 0.04793 0.05313 0.05851 0.05925 0.06569 0.06713 0.06910 0.07447 0.07938 0.08314 0.08762 0.08915 0.09270 0.09474 0.09907 0.10175 0.10471 0.10689 0.10781 0.10916 0.11702 0.11853 0.12128 0.12393 0.12412 0.13215 0.13793 0.14004 0.14066 0.14314 0.14690 0.14967 0.15821 0.16024 0.16209 0.16597 0.17200 0.17317 0.17466 0.18242 0.18607 0.18839 0.19487 0.19755 0.20127 0.20417 0.20874 0.21086 0.21165 0.21471 0.21829 0.21984 0.22389 0.22714 0.22948 0.23139 0.23555 0.24150 0.24532 0.24944 0.25113 0.25290 0.25943 0.26221 0.26413 0.26728 0.27030 0.27325 0.27628 0.28112 0.28499 0.28730 0.28980 0.29425 0.29865 0.30423 0.30547 0.30913 0.31158 0.31551 0.31905 0.32401 0.32739 0.32893 0.33153 0.33858 0.34029 0.34374 0.34930 0.35024 0.35950 0.36324 0.36905 0.36924 0.37360 0.37702 0.38291 0.38514 0.38959 0.39098 0.39838 0.40235 0.40497 0.41413 0.41589 0.41772 0.42406 0.42718 0.43073 0.43389 0.43882 0.44098 0.44948 0.45336 0.45962 0.46120 0.46494 0.47012 0.47337 0.48300 0.48643 0.49119 0.49599 0.50181 0.50553 0.51141 0.52227 0.52459 0.53003 0.53450 0.54035 0.54367 0.54781 0.55150 0.55475 0.55979 0.56162 0.56990 0.57188 0.57474 0.57826 0.58609 0.58945 0.59195 0.59453 0.60152 0.60253 0.61083 0.61438 0.61548 0.62162 0.62652 0.62663 0.63979 0.64076 0.64920 0.65043 0.65417 0.67060 0.67181 0.67581 0.68287 0.68795 0.69986 0.70278 0.70581 0.71308 0.72648 0.72821 0.73764 0.74699 0.75277 0.76034 0.76288 0.77297 0.77724 0.78174 0.79073 0.79337 0.80318 0.81118 0.81931 0.82227 0.82835 0.83191 0.84077 0.84834 0.85563 0.86359 0.87014 0.87375 0.88161 0.88916 0.89232 0.90180 0.90599 0.91495 0.92442 0.94060 0.95008 0.95743 0.95925 0.96086 0.97217 0.97757 0.98190 0.99046 1.00938 1.01432 1.02362 1.02499 1.02878 1.03273 1.03480 1.04222 1.05259 1.05574 1.06562 1.06711 1.07214 1.07955 1.08603 1.09259 1.09334 1.10525 1.10705 1.10762 1.12017 1.12135 1.12404 1.13104 1.13217 1.13815 1.13990 1.14601 1.14804 1.15272 1.15388 1.15874 1.17212 1.17512 1.17648 1.18249 1.18517 1.19103 1.19481 1.19649 1.19814 1.20309 1.21215 1.22496 1.22924 1.23442 1.24077 1.24742 1.25054 1.25273 1.26162 1.26804 1.27608 1.27740 1.27931 1.28568 1.29191 1.29889 1.30017 1.31205 1.31513 1.32211 1.32581 1.32859 1.33805 1.34169 1.34355 1.34724 1.35452 1.35695 1.36924 1.37255 1.37961 1.38342 1.38897 1.39315 1.40399 1.40725 1.41211 1.42568 1.42644 1.42895 1.43647 1.44323 1.45110 1.45779 1.46536 1.48164 1.48585 1.49694 1.50015 1.50803 1.52653 1.53140 1.54339 1.55603 1.56090 1.57658 1.57828 1.58893 1.62280 1.62779 1.62842 1.65204 1.66019 1.67457 1.68174 1.68654 1.69563 1.71294 1.73144 1.73769 1.75070 1.76683 1.77809 1.79229 1.79867 1.81769 1.82934 1.83974 1.85030 1.85946 1.86979 1.87483 1.88527 1.90001 1.90258 1.90361 1.92134 1.93225 1.94182 1.95997 1.96985 1.97520 1.97844 1.99123 1.99227 2.00839 2.00981 2.02749 2.03101 2.03867 2.05775 2.06096 2.06554 2.06857 2.07442 2.07934 2.08882 2.09620 2.09705 2.10367 2.11428 2.11636 2.12720 2.13787 2.14152 2.14819 2.15337 2.16506 2.17702 2.18045 2.18499 2.19545 2.20161 2.21686 2.21992 2.23215 2.23736 2.24020 2.24206 2.25639 2.26617 2.27130 2.27985 2.28210 2.28782 2.30376 2.30846 2.32402 2.33546 2.33847 2.35112 2.36310 2.36731 2.38767 2.40515 2.41328 2.42817 2.43347 2.44230 2.45932 2.47492 2.49345 2.51260 2.51737 2.52763 2.55219 2.56170 2.60719 2.62665 2.63962 2.65899 2.66307 2.67508 2.68341 2.69563 2.71199 2.73136 2.74251 2.75133 2.77770 2.79234 2.79992 2.80642 2.82028 2.82571 2.83275 2.85218 2.87410 2.87970 2.89198 2.90872 2.92010 2.92298 2.93834 2.94112 2.94635 2.96022 2.97677 2.98615 2.98933 3.00270 3.01495 3.02272 3.03674 3.04130 3.05879 3.06541 3.07860 3.08570 3.09616 3.10704 3.11243 3.13472 3.14885 3.15528 3.16987 3.18408 3.20215 3.21334 3.22287 3.22949 3.24459 3.26285 3.26634 3.28890 3.29464 3.30482 3.31929 3.32136 3.33842 3.35048 3.36672 3.37542 3.38021 3.38948 3.41003 3.43110 3.44175 3.44503 3.45398 3.46112 3.49132 3.50496 3.51210 3.52952 3.53687 3.54649 3.55675 3.56166 3.57934 3.59495 3.60054 3.61160 3.61690 3.63839 3.64335 3.65899 3.66384 3.67185 3.67938 3.68671 3.69325 3.70223 3.71821 3.73112 3.74108 3.74634 3.76083 3.77592 3.77811 3.79188 3.80144 3.81448 3.83922 3.84894 3.85895 3.89454 3.92196 3.95216 3.96104 3.99767 4.03191 4.04962 4.07479 4.11761 4.16835 4.18003 4.18718 4.19503 4.21390 4.23530 4.24427 4.25163 4.27795 4.28368 4.29565 4.30435 4.31978 4.32510 4.33764 4.34561 4.34995 4.37067 4.40726 4.42141 4.42433 4.43341 4.43934 4.45814 4.46566 4.47216 4.47570 4.49625 4.51221 4.51904 4.53794 4.55294 4.57908 4.60136 4.65983 4.68383 4.72220 4.74547 4.77671 4.80422 4.87789 4.91851 4.95110 5.01488 5.03722 5.04327 5.06177 5.06671 5.08344 5.09710 5.11121 5.12928 5.13250 5.13589 5.15828 5.16286 5.16613 5.16709 5.18827 5.19180 5.21110 5.22982 5.23324 5.24163 5.24826 5.26178 5.26842 5.27464 5.29002 5.29471 5.30440 5.31632 5.32735 5.33067 5.34157 5.35641 5.37038 5.39607 5.41257 5.43445 5.45078 5.46275 5.48435 5.50257 5.50694 5.52916 5.58148 5.59910 5.63266 5.64454 5.67505 5.70069 5.72441 5.75962 5.76510 5.76976 5.81863 5.82334 5.83714 5.84388 5.84881 5.85675 5.87838 5.89817 5.90017 5.94593 5.96654 5.99417 6.01439 6.12025 6.24317 6.28579 6.35732 6.39299 6.43362 6.47798 6.55250 6.69570 7.10735 7.12898 7.13094 7.15087 7.16831 7.20634 7.24527 7.25187 7.27427 7.27808 7.28354 7.28741 7.29588 7.33359 7.35433 7.35896 7.38694 7.40197 7.43148 7.43605 7.45466 7.48354 7.56656 7.59974 7.60886 7.62268 7.67136 7.81353 7.83372 7.84537 7.87220 7.89516 7.90932 7.93921 7.94175 7.94950 7.96071 7.97815 8.03186 8.10945 8.12737 8.14275 8.22315 8.24965 8.30751 8.37996 8.38766 8.42851 8.50513 8.66812 9.34291 9.99017 10.03829 10.11977 10.15240 14.18329 14.22598 14.25591 14.37325 14.37616 14.39385 14.39689 14.40512 14.42897 14.44149 14.46721 14.47926 14.49995 14.52467 14.53228 14.58141 14.65407 14.79650 14.84837 14.89037 14.89992 15.03341 15.17406 23.87002 24.23665 24.25899 24.27764 24.86617 24.94793 25.28934 25.37802 25.69771 25.75096 25.96151 25.99463 26.20671 26.34803 26.51825 26.84262 27.04085 27.29184 27.87893 27.95891 28.49078 28.63495 50.14077 50.15868 50.18620 50.22779 164.63209 216.00356 216.04952 216.13878 216.17983 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Cl Cl Cl Cl P O O O O C C C C C C C C C C H H H H H H H H H -0.827119 -0.367110 -0.318178 -0.351082 0.809269 -0.552117 -0.383698 -0.535900 -0.404363 0.995916 1.088210 0.644753 -0.715538 0.557791 -0.788302 0.383746 -0.544429 -0.195179 -0.134883 0.176599 0.175227 0.185563 0.207857 0.180598 0.164814 0.193385 0.189412 0.164759 -0.00000 -2.6460 -3.3055 -3.6412 5.5844 -154.7817 -131.8747 -154.3101 -8.7590 -10.7315 -2.0354 -7.7929 15.1141 -7.3212 -8.7590 -10.7315 -2.0354 58.6562 -31.4823 -16.0552 14.6328 -55.3552 -38.1101 -27.4414 -17.2703 3.6880 6.3021 -5917.9817 -2137.4049 -1664.6371 -123.7112 -96.8348 -94.4274 -10.9246 -84.7924 -12.0838 -1288.3628 -1311.8751 -600.2995 53.6737 -10.5506 -7.8779 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTA ALCAMI 2024-09-24T00:00:00.000 0 Single Point TetrachlorvinphosCONF86 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2870.0560457 RMSD=7.409e-09 Dipole=0.9293539,-1.1898121,1.5961903 Quadrupole=-4.3577931,7.6993709,-3.3415778,8.1601149,-9.5615827,-0.5998399 PG=C01 [X(C10H9Cl4O4P1)] 0 -0.3154569882 -0.4141813287 2.7186506359 0 3.5736986307 0.1498683354 -2.1801474675 0 4.1987111068 -1.9399864803 0.2138447575 0 -2.2602477804 3.7062554622 0.1278993407 0 -2.4158313346 -0.4515520148 -0.737448716 0 -2.0069675941 0.7290444424 0.3112541948 0 -1.4391853728 -1.6520501749 -0.355454165 0 -3.8411594041 -0.8441943053 -0.1736565682 0 -2.420342626 -0.0522028263 -2.1629842592 0 0.4444004821 0.6322969417 0.2964039083 0 -0.8082800809 1.4227103907 0.2648698766 0 0.7455193094 -0.2647902787 1.3309747639 0 1.3427762288 0.7385599298 -0.7660235767 0 2.5047054455 -0.0258876265 -0.8069087065 0 1.8937603843 -1.0405059879 1.2998973154 0 2.773660729 -0.9277862732 0.225110583 0 -0.8068394804 2.7537454102 0.2266183907 0 -0.5885222083 -2.3204882337 -1.3297434834 0 -4.0515044005 -1.2588985664 1.2096349573 0 1.1139332482 1.4094347428 -1.5839537964 0 2.1122980252 -1.728581074 2.1054010792 0 0.1086277792 3.3258182223 0.2707736279 0 0.0772237166 -1.602637423 -1.8090979869 0 -1.2004602158 -2.8289094416 -2.0756787673 0 -0.0114720279 -3.0458537574 -0.76003177 0 -3.8542663635 -0.4198445932 1.8775062835 0 -3.4062655126 -2.1054029459 1.4483939706 0 -5.0972186384 -1.5527615345 1.2694312802