Gaussian 16 GINC-FUENTIDUENYA ALCAMI Optimization Dicofol CONF1 water EM64L-G16RevC.01 22-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 29 29 93 93 534 (5D, 7F) 6-311+G(d,p) 81 81 C1[X(C14H9Cl5O)] C1[X(C14H9Cl5O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 361.4141999999998 0 1 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;2;3;4;5;6;21;22;23;24;25;26;27;28;29/rA:29nCl0Cl0Cl0Cl0Cl0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4425,-1.7904,-1.9059;-1.1875,-3.1592,.0455;1.6347,-2.9175,.4197;-5.0763,2.4592,-.1737;4.6753,2.9193,-.3255;.0106,-1.1201,1.9962;-.0184,-.7471,.6494;-1.3274,-.0089,.352;1.1623,.1875,.4125;.2,-2.0717,-.1782;-2.1524,-.1905,-.7517;2.273,.1561,1.25;-1.6882,.9621,1.2882;1.1521,1.09,-.647;-3.3047,.5666,-.916;3.3552,.9941,1.0279;-2.833,1.7234,1.1378;2.2283,1.9289,-.8838;-3.6391,1.5172,.0295;3.3261,1.8722,-.0415;-1.939,-.9147,-1.5211;2.3227,-.5171,2.0925;-1.0671,1.1451,2.1546;.2961,1.1643,-1.3036;-.8191,-1.5502,2.2393;-3.9305,.4031,-1.7821;4.2091,.955,1.6898;-3.0865,2.4681,1.8795;2.1996,2.6217,-1.7132; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6460958/Gau-1294530.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6460958/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization Dicofol CONF1 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 35 35 35 35 35 16 12 12 12 12 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 34.9688527 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 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 -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 R29 R30 1 2 3 4 5 6 6 7 7 7 8 8 9 9 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 10 10 10 19 20 7 25 8 9 10 11 13 12 14 15 21 16 22 17 23 18 24 19 26 20 27 19 28 20 29 1.7672 1.777 1.7695 1.7305 1.7313 1.3978 0.9656 1.5319 1.5243 1.5772 1.3899 1.3963 1.3915 1.3918 1.3885 1.078 1.3866 1.0796 1.3831 1.0815 1.3849 1.0813 1.3818 1.081 1.3841 1.0811 1.3858 1.0812 1.3849 1.0811 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A46 A47 A48 A49 7 6 6 6 8 8 9 7 7 11 7 7 12 1 1 1 2 2 3 8 8 15 9 9 16 8 8 17 9 9 18 11 11 19 12 12 20 13 13 19 14 14 20 4 4 15 5 5 16 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 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 19 19 19 20 20 20 25 8 9 10 9 10 10 11 13 13 12 14 14 2 3 7 3 7 7 15 21 21 16 22 22 17 23 23 18 24 24 19 26 26 20 27 27 19 28 28 20 29 29 15 17 17 16 18 18 110.0999 109.4703 107.2973 106.1763 109.6486 114.9072 109.0366 126.7558 115.1953 118.0315 120.7227 120.6767 118.6006 109.1268 107.1714 113.4727 107.3396 109.8642 109.6565 121.0186 122.4847 116.4966 120.8603 121.3712 117.7685 121.5811 120.4234 117.9934 121.1475 120.8345 118.0141 119.6656 119.5203 120.8139 119.3914 119.7743 120.8343 119.1143 119.9013 120.9844 119.1564 119.9196 120.9221 119.6774 119.7346 120.588 119.6105 119.5519 120.8368 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 25 25 25 6 6 9 9 10 10 6 6 8 8 10 10 6 6 6 8 8 8 9 9 9 7 7 13 13 7 7 11 11 7 7 14 14 7 7 12 12 8 8 21 21 9 9 22 22 8 8 23 23 9 9 24 24 11 11 26 26 12 12 27 27 13 13 28 28 14 14 29 29 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 8 9 10 11 13 11 13 11 13 12 14 12 14 12 14 1 2 3 1 2 3 1 2 3 15 21 15 21 17 23 17 23 16 22 16 22 18 24 18 24 19 26 19 26 20 27 20 27 19 28 19 28 20 29 20 29 4 17 4 17 5 18 5 18 4 15 4 15 5 16 5 16 48.6257 167.5486 -75.9616 -135.969 45.5913 106.5737 -71.866 -16.6316 164.9287 23.1994 -156.8396 142.0075 -38.0316 -91.3905 88.5704 -171.2439 66.2964 -51.4493 67.602 -54.8576 -172.6034 -55.9295 -178.3891 63.8651 -178.6938 1.1757 -0.2933 179.5762 178.8926 -0.5776 0.3087 -179.1614 179.2409 -0.8324 -0.7209 179.2058 -178.9762 1.7573 0.9856 -178.2809 0.0639 -179.8051 -179.813 0.3179 0.0324 179.9904 -179.8969 0.0611 -0.0919 -179.9981 179.3907 -0.5155 -0.5528 179.9375 178.7338 -0.776 -179.9058 0.1625 -0.0384 -179.9701 -179.9043 0.4182 0.1381 -179.5394 179.92 -0.1484 -0.1749 179.7568 -179.8393 -0.1615 -0.3346 179.3432 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 554 A 534 A 877 554 2266.5558208530 29 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= 534 RedAO= T EigKep= 1.17D-06 NBF= 534 NBsUse= 529 1.00D-06 EigRej= 9.04D-07 NBFU= 529 Berny optimization. local minimum Step number 13 out of a maximum of 161 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00251 0.00629 0.00847 0.01468 0.01596 0.02112 0.02189 0.02229 0.02230 0.02243 0.02260 0.02262 0.02273 0.02283 0.02287 0.02290 0.02294 0.02296 0.02296 0.02304 0.02319 0.03060 0.06010 0.07520 0.09182 0.09869 0.11194 0.14722 0.15944 0.15998 0.16000 0.16001 0.16010 0.16017 0.16047 0.16419 0.17387 0.19050 0.21796 0.22011 0.22424 0.22621 0.23048 0.24003 0.24430 0.24994 0.25005 0.25030 0.26428 0.26709 0.28130 0.28764 0.28970 0.29905 0.31995 0.32421 0.34476 0.35763 0.35851 0.35861 0.35865 0.35872 0.35943 0.35987 0.36116 0.39578 0.42057 0.43153 0.43298 0.43509 0.45949 0.46557 0.47448 0.47651 0.47835 0.48053 0.48267 0.48413 0.49180 0.51396 0.54272 -8.89930530e-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 R29 R30 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 A46 A47 A48 A49 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 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 3.40786 3.42809 3.41354 3.33566 3.33683 2.68479 1.82734 2.91531 2.90142 3.02143 2.63681 2.65113 2.63983 2.64160 2.63738 2.03756 2.63180 2.04171 2.62428 2.04553 2.62963 2.04487 2.62079 2.04520 2.62595 2.04539 2.62953 2.04539 2.62757 2.04531 1.90553 1.89995 1.87220 1.84784 1.91562 2.01173 1.91061 2.21545 2.00266 2.06478 2.10229 2.10392 2.07694 1.90329 1.86969 1.97604 1.87098 1.92024 1.92009 2.11059 2.13018 2.04242 2.10814 2.09995 2.07507 2.12095 2.08943 2.07280 2.11061 2.10388 2.06863 2.08208 2.09357 2.10754 2.07615 2.10093 2.10610 2.07243 2.10163 2.10911 2.07390 2.10170 2.10754 2.08480 2.08286 2.11552 2.08091 2.08170 2.12055 0.78397 2.85571 -1.38848 -2.29189 0.87612 1.94700 -1.16818 -0.21953 2.94848 0.38148 -2.75142 2.44307 -0.68983 -1.61583 1.53445 -3.03565 1.11301 -0.94443 1.14644 -0.98808 -3.04552 -1.02271 3.12595 1.06851 -3.12089 0.02226 -0.00654 3.13660 3.12570 -0.01154 0.00809 -3.12915 -3.13758 -0.00253 -0.00454 3.13051 -3.13871 0.01546 0.01145 -3.11756 0.00287 -3.13856 -3.14020 0.00155 -0.00559 3.13669 -3.14073 0.00155 -0.00582 3.14094 3.13145 -0.00497 -0.00799 -3.14050 3.12127 -0.01124 3.14041 -0.00049 -0.00134 3.14094 -3.14097 0.00921 -0.00007 -3.13308 -3.13897 0.00194 -0.00257 3.13834 -3.13549 -0.00249 -0.00302 3.12999 0.00002 0.00001 0.00002 -0.00002 -0.00001 -0.00002 -0.00000 -0.00005 -0.00005 0.00002 -0.00001 -0.00001 -0.00000 -0.00001 -0.00002 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00002 -0.00002 0.00005 0.00001 0.00000 -0.00002 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00022 0.00021 0.00025 -0.00008 -0.00008 0.00013 0.00001 0.00008 0.00002 0.00030 -0.00002 0.00004 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00002 0.00000 0.00006 0.00002 0.00006 0.00002 0.00005 0.00002 0.00006 0.00002 0.00007 0.00004 0.00014 -0.00015 0.00004 0.00005 -0.00011 -0.00001 0.00003 -0.00001 -0.00005 0.00002 0.00003 -0.00016 -0.00007 0.00017 0.00017 -0.00003 -0.00008 0.00001 -0.00008 0.00007 -0.00003 -0.00003 0.00006 -0.00001 0.00001 -0.00000 -0.00003 -0.00002 0.00004 0.00006 -0.00002 -0.00004 0.00004 0.00000 -0.00005 0.00005 0.00000 -0.00006 0.00006 -0.00001 -0.00005 0.00005 0.00005 -0.00010 0.00005 0.00003 -0.00008 -0.00070 -0.00056 -0.00070 -0.00044 -0.00035 -0.00065 -0.00056 -0.00058 -0.00048 -0.00048 -0.00048 -0.00034 -0.00033 -0.00032 -0.00032 0.00006 0.00017 0.00002 0.00009 0.00020 0.00005 0.00008 0.00019 0.00005 0.00014 0.00010 0.00004 0.00000 -0.00014 -0.00008 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-0.00004 0.00009 -0.00004 -0.00004 0.00008 -0.00017 -0.00019 -0.00012 -0.00020 0.00000 -0.00018 0.00002 -0.00020 -0.00000 0.00010 0.00011 0.00008 0.00010 0.00005 0.00006 0.00008 -0.00008 0.00002 0.00010 -0.00006 0.00004 0.00011 -0.00005 0.00005 0.00009 0.00017 -0.00012 -0.00003 -0.00006 -0.00014 0.00013 0.00004 -0.00005 -0.00004 -0.00007 -0.00005 0.00003 0.00014 0.00004 0.00015 0.00004 0.00013 -0.00004 0.00004 0.00006 0.00002 0.00005 0.00000 -0.00005 -0.00008 0.00003 -0.00000 -0.00001 0.00005 -0.00011 -0.00006 0.00007 0.00004 -0.00002 -0.00005 -0.00005 -0.00003 -0.00000 0.00002 -0.00006 -0.00003 -0.00003 -0.00000 0.00002 0.00001 -0.00003 -0.00005 0.00014 0.00008 0.00012 -0.00008 -0.00007 -0.00000 -0.00001 -0.00016 -0.00015 0.00015 -0.00002 -0.00001 -0.00000 -0.00001 -0.00004 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00003 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00006 0.00003 0.00013 -0.00012 0.00003 -0.00000 -0.00005 -0.00008 0.00003 0.00005 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1.82733 2.91515 2.90126 3.02158 2.63679 2.65112 2.63983 2.64159 2.63734 2.03755 2.63179 2.04171 2.62427 2.04552 2.62961 2.04486 2.62079 2.04520 2.62595 2.04540 2.62953 2.04539 2.62757 2.04531 1.90547 1.89998 1.87233 1.84772 1.91564 2.01172 1.91056 2.21537 2.00269 2.06483 2.10234 2.10384 2.07698 1.90320 1.86955 1.97628 1.87107 1.92023 1.91998 2.11058 2.13010 2.04250 2.10811 2.09993 2.07513 2.12089 2.08945 2.07284 2.11059 2.10386 2.06867 2.08207 2.09359 2.10752 2.07617 2.10097 2.10605 2.07246 2.10165 2.10907 2.07392 2.10174 2.10749 2.08480 2.08288 2.11551 2.08092 2.08169 2.12055 0.78309 2.85496 -1.38929 -2.29253 0.87577 1.94617 -1.16871 -0.22030 2.94800 0.38110 -2.75179 2.44282 -0.69007 -1.61611 1.53419 -3.03552 1.11311 -0.94438 1.14662 -0.98794 -3.04543 -1.02252 3.12610 1.06861 -3.12066 0.02254 -0.00662 3.13658 3.12550 -0.01176 0.00815 -3.12910 -3.13758 -0.00245 -0.00456 3.13057 -3.13872 0.01541 0.01146 -3.11760 0.00291 -3.13849 -3.14021 0.00158 -0.00554 3.13672 -3.14077 0.00150 -0.00585 3.14092 3.13145 -0.00497 -0.00801 -3.14048 3.12129 -0.01118 3.14041 -0.00049 -0.00137 3.14091 -3.14102 0.00915 -0.00010 -3.13312 -3.13898 0.00193 -0.00258 3.13832 -3.13546 -0.00244 -0.00302 3.13000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000048 0.000010 0.001770 0.000535 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.358978e-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 R29 R30 1 2 3 4 5 6 6 7 7 7 8 8 9 9 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 10 10 10 19 20 7 25 8 9 10 11 13 12 14 15 21 16 22 17 23 18 24 19 26 20 27 19 28 20 29 1.8034 1.8141 1.8064 1.7652 1.7658 1.4207 0.967 1.5427 1.5354 1.5989 1.3953 1.4029 1.3969 1.3979 1.3956 1.0782 1.3927 1.0804 1.3887 1.0824 1.3915 1.0821 1.3869 1.0823 1.3896 1.0824 1.3915 1.0824 1.3904 1.0823 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A46 A47 A48 A49 7 6 6 6 8 8 9 7 7 11 7 7 12 1 1 1 2 2 3 8 8 15 9 9 16 8 8 17 9 9 18 11 11 19 12 12 20 13 13 19 14 14 20 4 4 15 5 5 16 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 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 19 19 19 20 20 20 25 8 9 10 9 10 10 11 13 13 12 14 14 2 3 7 3 7 7 15 21 21 16 22 22 17 23 23 18 24 24 19 26 26 20 27 27 19 28 28 20 29 29 15 17 17 16 18 18 109.1786 108.859 107.2691 105.8737 109.7567 115.2635 109.4698 126.936 114.7442 118.3034 120.4524 120.5459 118.9998 109.0506 107.1251 113.2189 107.1991 110.0216 110.013 120.9278 122.0503 117.0219 120.7876 120.3184 118.893 121.5212 119.7154 118.7629 120.9292 120.5432 118.5238 119.2941 119.9528 120.7531 118.9548 120.3747 120.6704 118.7416 120.4146 120.8431 118.8259 120.4187 120.7532 119.4505 119.3391 121.2104 119.2274 119.2724 121.4984 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 25 25 25 6 6 9 9 10 10 6 6 8 8 10 10 6 6 6 8 8 8 9 9 9 7 7 13 13 7 7 11 11 7 7 14 14 7 7 12 12 8 8 21 21 9 9 22 22 8 8 23 23 9 9 24 24 11 11 26 26 12 12 27 27 13 13 28 28 14 14 29 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 8 9 10 11 13 11 13 11 13 12 14 12 14 12 14 1 2 3 1 2 3 1 2 3 15 21 15 21 17 23 17 23 16 22 16 22 18 24 18 24 19 26 19 26 20 27 20 27 19 28 19 28 20 29 20 29 4 17 4 17 5 18 5 18 4 15 4 15 5 16 5 44.918 163.6199 -79.5541 -131.3157 50.1981 111.5547 -66.9316 -12.578 168.9357 21.8572 -157.6448 139.9778 -39.5243 -92.5805 87.9174 -173.93 63.771 -54.1116 65.686 -56.613 -174.4956 -58.5971 179.1039 61.2213 -178.8135 1.2757 -0.375 179.7142 179.0892 -0.6612 0.4634 -179.287 -179.7699 -0.1447 -0.2602 179.365 -179.835 0.886 0.6558 -178.6232 0.1645 -179.8262 -179.9204 0.0889 -0.3202 179.7192 -179.9507 0.0887 -0.3337 179.9625 179.419 -0.2848 -0.4577 -179.9372 178.8356 -0.6439 179.9324 -0.0281 -0.077 179.9625 -179.9643 0.5275 -0.0038 -179.512 -179.8495 0.111 -0.147 179.8135 -179.6506 -0.1427 -0.1729 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0434428898 PCM SMD-Coulomb. 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3.392589 6.476810 2.135646 5.655495 3.870870 6.600831 3.371717 5.625317 0.000000 5.236709 4.898401 5.235035 4.863368 6.360837 2.561509 2.626016 2.155311 2.898242 4.196468 3.386489 3.489949 1.082447 3.469561 3.860464 4.425890 2.132333 4.414793 3.369536 4.807157 4.305048 3.683665 0.000000 3.021120 4.840891 4.623757 5.721173 4.861779 4.055849 2.755932 2.631952 2.159255 3.434455 2.962857 3.395394 3.247829 1.082097 3.778475 3.869460 4.009658 2.131999 4.220002 3.369457 3.207195 4.298058 3.643464 0.000000 4.401627 2.785587 3.479526 6.320408 7.568310 0.966986 1.963716 2.466087 3.219880 2.724650 3.490234 3.675650 2.835625 4.393957 4.488693 5.045709 3.995636 5.595377 4.679580 5.844195 3.899016 3.298671 2.753531 4.608552 0.000000 4.930241 4.905717 6.922532 2.873001 9.243030 5.673579 4.775566 3.405289 5.624640 5.116506 2.151148 6.975168 3.860359 5.370255 1.082275 7.923871 3.402612 6.545722 2.151678 7.721767 2.425986 7.433034 4.942736 4.460054 5.387903 0.000000 6.031831 7.051600 4.870520 9.598207 2.869489 4.711108 4.698322 5.794278 3.406254 5.422494 6.979590 2.153040 5.847656 3.869981 8.017472 1.082376 7.043901 3.405714 8.031385 2.153358 7.294019 2.462064 5.165715 4.951759 5.660988 8.952790 0.000000 6.720160 6.347203 7.398680 2.876596 7.968668 4.789949 4.631293 3.415208 5.009991 6.024252 3.873280 5.815370 2.149870 5.074361 3.402586 6.571566 1.082373 5.926931 2.156870 6.609809 4.950519 6.128115 2.457575 4.803427 4.649279 4.298933 7.355008 0.000000 4.829483 7.028803 5.969402 7.499289 2.872832 5.747137 4.699763 4.900471 3.407694 5.371741 5.398322 3.872830 5.133055 2.152431 6.051752 3.406085 5.815807 1.082329 6.230913 2.154958 5.636519 4.953168 5.146824 2.456355 6.511602 6.692317 4.299494 6.307332 0.000000 C14H9Cl5O 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 0 361.4141999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;2;3;4;5;6;21;22;23;24;25;26;27;28;29/rA:29nCl0Cl0Cl0Cl0Cl0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.355,1.873,1.9608;-1.1951,3.2464,-.1344;1.6944,2.9573,-.3767;-5.078,-2.5274,.1588;4.7099,-2.9377,.3903;.0255,1.1174,-2.0041;-.0096,.7599,-.6296;-1.3283,.0124,-.3423;1.1824,-.1724,-.3705;.1932,2.1224,.1821;-2.2227,.2602,.6996;2.2868,-.1641,-1.226;-1.6106,-1.0408,-1.2251;1.1751,-1.0493,.7181;-3.3734,-.5139,.8564;3.3697,-1.0102,-1.0003;-2.7517,-1.8196,-1.0848;2.2526,-1.8953,.9624;-3.6248,-1.5447,-.0367;3.3402,-1.8626,.0968;-2.0628,1.0507,1.4151;2.3104,.4977,-2.0796;-.9263,-1.2604,-2.0346;.3231,-1.0923,1.3838;-.8328,1.4823,-2.2595;-4.0579,-.3061,1.6686;4.22,-1.0014,-1.67;-2.9522,-2.6275,-1.7766;2.2377,-2.5717,1.8072; 0.2574725 0.1599927 0.1139148 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= 543 543 543 543 543 MxSgAt= 29 MxSgA2= 29. 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= 534 RedAO= T EigKep= 1.03D-06 NBF= 534 NBsUse= 530 1.00D-06 EigRej= 9.44D-07 NBFU= 530 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= 542 541 541 542 542 MxSgAt= 29 MxSgA2= 29. 1 -7.23573616e-01 1.03148375e-01 -2.89331814e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 17 17 17 17 17 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.002240474 0.002669377 -0.017367907 -0.013833621 -0.010879874 0.002481001 0.015068422 -0.009261672 0.005756942 -0.012515986 0.008294581 -0.001684265 0.011667441 0.009005607 -0.002352168 0.000587044 -0.002765571 0.016910027 -0.000180692 0.006163649 -0.008924899 -0.001032889 -0.000807107 0.001026316 0.000740643 0.001917968 0.001188177 -0.000869944 0.002703567 0.001407116 0.000292851 -0.002437627 -0.004208752 0.001775164 -0.002313533 0.003933325 0.002144269 0.002019910 0.003824155 -0.003741772 0.001334689 -0.003268799 -0.002333347 -0.001698380 -0.004561018 0.003396567 -0.000648745 0.003927449 -0.000464642 0.003086289 0.004097789 -0.001405298 0.002978179 -0.004190877 0.006373650 -0.003945773 0.000903721 -0.005628176 -0.004727202 0.000954648 0.000611816 -0.000288073 0.000487384 -0.002020692 -0.001190113 0.000007339 0.001294968 -0.001055176 0.000075513 -0.000664676 -0.000673408 -0.000061143 -0.001446484 -0.000160113 0.000384470 -0.000997639 0.000205075 -0.000723185 0.001199975 0.000563844 0.000307008 -0.000818536 0.000955378 0.000341838 0.000561108 0.000954252 -0.000671205 0.017367907 0.005024785 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2915.43896727965 -2915.43897497151 -0.000007691867 -2915.43897497611 -0.000000004597 -2915.43897505913 -0.000000083020 -2915.43897506190 -0.000000002770 -2915.43897506285 -0.000000000952 -2915.43897506305 -0.000000000193 -2915.43897506306 -0.000000000018 -2915.43897506336 -0.000000000291 -2915.43897506 9 2.907363460246e+03 -1.138259199287e+04 3.316967841088e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323996755 LenY= 11323689285 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) PT28438.400S 2024-08-22T02:15:39.000 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 29 Cl Cl Cl Cl Cl O C C C C C C C C C C C C C C H H H H H H H H H -0.408257 -0.217538 -0.038698 0.364773 0.363789 -0.245952 0.261628 0.034392 0.823401 0.332856 -0.447976 -0.382344 -0.752321 -0.537342 -0.328205 -0.713876 -0.614957 -0.463793 0.555242 0.703334 0.164355 0.174878 0.169741 0.190869 0.284978 0.181022 0.182042 0.182924 0.181034 -0.00000 -101.57862 -101.57777 -101.57386 -101.56149 -101.56092 -19.15340 -10.37279 -10.29382 -10.24613 -10.24568 -10.20713 -10.20318 -10.19335 -10.19212 -10.19204 -10.19143 -10.19111 -10.19082 -10.19079 -10.18982 -9.49367 -9.49262 -9.48881 -9.47606 -9.47551 -7.25884 -7.25773 -7.25411 -7.24796 -7.24787 -7.24703 -7.24683 -7.24307 -7.24295 -7.24050 -7.23993 -7.23103 -7.23062 -7.23048 -7.23007 -1.06794 -0.94831 -0.90312 -0.90095 -0.85983 -0.85088 -0.84742 -0.84253 -0.78991 -0.76897 -0.76768 -0.74596 -0.70571 -0.64132 -0.63510 -0.62286 -0.61159 -0.58890 -0.55313 -0.53199 -0.52473 -0.49648 -0.48925 -0.48390 -0.47513 -0.47173 -0.46762 -0.44951 -0.44824 -0.43956 -0.43756 -0.40890 -0.40541 -0.40451 -0.38877 -0.37645 -0.37109 -0.36603 -0.36422 -0.35459 -0.35237 -0.34574 -0.34267 -0.33262 -0.32706 -0.32386 -0.32324 -0.31770 -0.31001 -0.27526 -0.27147 -0.26398 -0.25155 -0.05957 -0.03830 -0.03646 -0.03259 -0.02348 -0.01972 -0.01080 0.00015 0.00558 0.00713 0.01359 0.01882 0.02573 0.03320 0.03680 0.04415 0.04673 0.05060 0.05526 0.05722 0.06349 0.06579 0.07245 0.07536 0.07775 0.08356 0.09062 0.09380 0.09458 0.09871 0.09979 0.10490 0.10545 0.11210 0.11580 0.11733 0.12214 0.12289 0.12536 0.12686 0.13096 0.13373 0.13680 0.13937 0.14392 0.14975 0.15041 0.15600 0.16109 0.16213 0.16852 0.17071 0.17241 0.17449 0.17738 0.18143 0.18659 0.18872 0.19479 0.19804 0.19972 0.20241 0.20834 0.21187 0.21475 0.21638 0.21908 0.22163 0.22653 0.22751 0.22958 0.23071 0.23677 0.23891 0.24138 0.24274 0.24891 0.24984 0.25273 0.25440 0.25806 0.26247 0.27016 0.27826 0.27997 0.28251 0.28817 0.29322 0.29948 0.30307 0.30554 0.30689 0.31111 0.31708 0.32017 0.32554 0.33130 0.33685 0.34206 0.34698 0.35252 0.35552 0.36909 0.38326 0.38924 0.39915 0.40519 0.42071 0.42677 0.43474 0.44565 0.44696 0.45089 0.45525 0.45944 0.46341 0.46624 0.47189 0.48238 0.48843 0.49131 0.49436 0.49817 0.50210 0.50922 0.51521 0.52275 0.52997 0.53352 0.53850 0.54117 0.55334 0.55964 0.57543 0.58151 0.58458 0.59009 0.59436 0.59660 0.60698 0.60841 0.61618 0.62506 0.63323 0.64916 0.65053 0.66597 0.66903 0.67043 0.67706 0.68491 0.68721 0.69169 0.69608 0.70547 0.70914 0.72172 0.72850 0.72924 0.73381 0.74220 0.74695 0.76131 0.76775 0.77444 0.78737 0.80827 0.81260 0.82114 0.83397 0.83759 0.84268 0.84461 0.84854 0.85049 0.85373 0.85471 0.85760 0.86189 0.86394 0.86677 0.86995 0.87310 0.88239 0.88620 0.88800 0.90331 0.90529 0.91310 0.93220 0.93461 0.93728 0.94071 0.94542 0.95174 0.95321 0.96621 0.97046 0.97662 0.99429 0.99998 1.00876 1.02413 1.02817 1.03296 1.04628 1.05719 1.06027 1.06331 1.07562 1.08908 1.09349 1.10876 1.11255 1.12466 1.13246 1.15809 1.16572 1.17836 1.19157 1.19385 1.20929 1.21546 1.22754 1.23268 1.26683 1.27715 1.28441 1.29576 1.30119 1.31704 1.31823 1.32917 1.33323 1.35400 1.38334 1.40333 1.42656 1.45108 1.46980 1.47986 1.50048 1.51208 1.52107 1.53328 1.54095 1.55498 1.56024 1.57632 1.58111 1.58710 1.59466 1.61396 1.62337 1.62506 1.63455 1.66125 1.67644 1.68241 1.70343 1.70786 1.72190 1.73963 1.74637 1.76786 1.78449 1.78609 1.79161 1.82226 1.83807 1.84765 1.86081 1.86773 1.87470 1.88871 1.91000 1.91679 1.92873 1.92958 1.93913 1.95326 1.96616 1.97621 1.98121 1.98790 1.99294 2.00342 2.01338 2.03911 2.05165 2.07800 2.07879 2.08622 2.09889 2.12426 2.14996 2.19605 2.19907 2.20446 2.24093 2.26190 2.26830 2.28280 2.28791 2.29690 2.30423 2.31621 2.32949 2.33616 2.35523 2.37389 2.37630 2.39436 2.41226 2.41645 2.42448 2.43720 2.43853 2.45316 2.48777 2.53258 2.53677 2.54116 2.55782 2.59052 2.60148 2.62805 2.63981 2.67109 2.67732 2.69197 2.70555 2.71526 2.73163 2.74107 2.75724 2.75782 2.76522 2.76990 2.77982 2.78879 2.80284 2.81210 2.81632 2.83839 2.84934 2.86063 2.86956 2.88552 2.92289 2.93137 2.93593 2.94081 2.95306 2.97087 2.98278 3.02940 3.05016 3.06449 3.09559 3.10117 3.10590 3.14770 3.15707 3.16951 3.19005 3.21055 3.24516 3.31361 3.36031 3.38017 3.40888 3.46429 3.47185 3.50855 3.52155 3.60964 3.62271 3.66916 3.70375 3.80693 3.81294 3.91601 3.94876 4.00290 4.00478 4.14557 4.15520 4.15779 4.16495 4.24284 4.33254 4.83963 4.84248 5.17502 5.44389 5.66608 9.77156 9.77311 9.78760 9.81482 9.92208 23.43261 23.55504 23.58084 23.74085 23.91815 23.93213 23.96384 23.97012 24.04531 24.05578 24.09406 24.09836 24.17334 24.17386 25.82689 25.83120 25.91784 25.96309 26.03206 26.07370 26.09393 26.11493 26.12060 26.21910 26.56866 26.59154 26.62408 26.70045 26.92467 49.95915 215.76282 215.76463 215.78684 215.82053 215.96184 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 29 Cl Cl Cl Cl Cl O C C C C C C C C C C C C C C H H H H H H H H H -0.372948 -0.220390 -0.022639 0.370920 0.368310 -0.260752 0.293297 -0.011652 0.778083 0.242104 -0.229649 -0.448686 -0.576795 -0.248784 -0.589135 -0.711919 -0.861960 -0.768781 0.723899 0.799786 0.168204 0.178194 0.176038 0.191465 0.289767 0.185208 0.185234 0.187292 0.186289 -0.00000 -7.51799972e-01 5.71118261e-02 -3.01751005e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9109 0.1452 -0.7670 2.0642 -165.1031 -161.2447 -142.8265 -2.4385 -2.8781 -0.4177 -8.7117 -4.8533 13.5650 -2.4385 -2.8781 -0.4177 18.8964 19.4416 1.3989 -14.4215 66.1804 -15.5812 -7.8464 -0.0748 -8.4176 -7.0593 -7363.5542 -4014.5437 -954.7500 -8.8943 -141.9063 15.8979 -20.5237 7.0561 -7.9426 -1924.3546 -1257.2072 -792.7307 15.5500 40.4341 -9.7180 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -2915.4389751 8.833E-9 1.602E-5 -6.5560141,-3.5593946,10.1154087,1.7455353,1.9678476,-0.6307335 C01 [X(C14H9Cl5O1)] -0.7553137 -0.0699978 0.2900348 0.000012915 -0.000032921 -0.000006858 -0.000009778 -0.000007306 0.000020595 0.000022886 0.000003711 0.000028390 0.000014354 -0.000013531 -0.000023611 -0.000011690 -0.000011681 -0.000011120 -0.000001955 -0.000003257 -0.000007697 -0.000005921 0.000085327 0.000031728 0.000011095 -0.000018455 0.000023373 -0.000016115 -0.000030331 0.000007810 -0.000019113 0.000007481 0.000024480 -0.000006683 0.000004717 -0.000013119 0.000005605 0.000013543 0.000012645 0.000006122 0.000006001 -0.000004348 -0.000001340 -0.000002346 -0.000009677 0.000015411 -0.000012132 -0.000004603 -0.000009451 0.000003685 -0.000007022 -0.000001559 -0.000001075 -0.000024175 -0.000002893 -0.000018579 -0.000005511 -0.000003290 0.000005564 -0.000010760 0.000003252 0.000000577 -0.000003194 0.000008472 -0.000014390 0.000015679 -0.000006270 0.000013262 0.000004925 -0.000004520 0.000011273 -0.000008051 0.000003102 -0.000015317 -0.000002555 -0.000005501 0.000025293 0.000012391 0.000000903 -0.000013572 -0.000003045 -0.000000450 0.000015531 -0.000001876 -0.000005007 0.000012079 -0.000023919 0.000007417 -0.000013153 -0.000010874 361.4141999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;2;3;4;5;6;21;22;23;24;25;26;27;28;29/rA:29nCl0Cl0Cl0Cl0Cl0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3912,-1.8081,-1.9922;-1.1769,-3.2462,.0454;1.7071,-2.9443,.334;-5.0959,2.5073,-.1491;4.6911,2.9887,-.2383;.004,-1.1589,1.9863;-.0155,-.7657,.6212;-1.3354,-.0197,.3359;1.1733,.181,.4025;.2076,-2.1051,-.223;-2.2142,-.246,-.7241;2.2663,.1576,1.2723;-1.6368,1.0081,1.242;1.1743,1.086,-.6628;-3.3681,.5242,-.8761;3.3462,1.0165,1.0833;-2.7814,1.7827,1.1067;2.249,1.9452,-.8704;-3.6385,1.5295,.0402;3.3253,1.8972,.0086;-2.0393,-1.0165,-1.4578;2.2832,-.5261,2.1086;-.9649,1.211,2.066;.3309,1.1408,-1.3386;-.8551,-1.536,2.2205;-4.0403,.3332,-1.7025;4.1875,.9958,1.7639;-2.9967,2.5709,1.8166;2.2406,2.6434,-1.6974; Gaussian 16 GINC-FUENTIDUENYA ALCAMI Optimization Dicofol CONF1 water EM64L-G16RevC.01 81 C1[X(C14H9Cl5O)] 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 0 361.4141999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;2;3;4;5;6;21;22;23;24;25;26;27;28;29/rA:29nCl0Cl0Cl0Cl0Cl0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3912,-1.8081,-1.9922;-1.1769,-3.2462,.0454;1.7071,-2.9443,.334;-5.0959,2.5073,-.1491;4.6911,2.9887,-.2383;.004,-1.1589,1.9863;-.0155,-.7657,.6212;-1.3354,-.0197,.3359;1.1733,.181,.4025;.2076,-2.1051,-.223;-2.2142,-.246,-.7241;2.2663,.1576,1.2723;-1.6368,1.0081,1.242;1.1743,1.086,-.6628;-3.3681,.5242,-.8761;3.3462,1.0165,1.0833;-2.7814,1.7827,1.1067;2.249,1.9452,-.8704;-3.6385,1.5295,.0402;3.3253,1.8972,.0086;-2.0393,-1.0165,-1.4578;2.2832,-.5261,2.1086;-.9649,1.211,2.066;.3309,1.1408,-1.3386;-.8551,-1.536,2.2205;-4.0403,.3332,-1.7025;4.1875,.9958,1.7639;-2.9967,2.5709,1.8166;2.2406,2.6434,-1.6974; Optimization Dicofol CONF1 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 35 35 35 35 35 16 12 12 12 12 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 34.9688527 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 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 14.2400000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 R29 R30 1 2 3 4 5 6 6 7 7 7 8 8 9 9 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 10 10 10 19 20 7 25 8 9 10 11 13 12 14 15 21 16 22 17 23 18 24 19 26 20 27 19 28 20 29 1.8034 1.8141 1.8064 1.7652 1.7658 1.4207 0.967 1.5427 1.5354 1.5989 1.3953 1.4029 1.3969 1.3979 1.3956 1.0782 1.3927 1.0804 1.3887 1.0824 1.3915 1.0821 1.3869 1.0823 1.3896 1.0824 1.3915 1.0824 1.3904 1.0823 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A46 A47 A48 A49 7 6 6 6 8 8 9 7 7 11 7 7 12 1 1 1 2 2 3 8 8 15 9 9 16 8 8 17 9 9 18 11 11 19 12 12 20 13 13 19 14 14 20 4 4 15 5 5 16 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 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 19 19 19 20 20 20 25 8 9 10 9 10 10 11 13 13 12 14 14 2 3 7 3 7 7 15 21 21 16 22 22 17 23 23 18 24 24 19 26 26 20 27 27 19 28 28 20 29 29 15 17 17 16 18 18 109.1786 108.859 107.2691 105.8737 109.7567 115.2635 109.4698 126.936 114.7442 118.3034 120.4524 120.5459 118.9998 109.0506 107.1251 113.2189 107.1991 110.0216 110.013 120.9278 122.0503 117.0219 120.7876 120.3184 118.893 121.5212 119.7154 118.7629 120.9292 120.5432 118.5238 119.2941 119.9528 120.7531 118.9548 120.3747 120.6704 118.7416 120.4146 120.8431 118.8259 120.4187 120.7532 119.4505 119.3391 121.2104 119.2274 119.2724 121.4984 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 25 25 25 6 6 9 9 10 10 6 6 8 8 10 10 6 6 6 8 8 8 9 9 9 7 7 13 13 7 7 11 11 7 7 14 14 7 7 12 12 8 8 21 21 9 9 22 22 8 8 23 23 9 9 24 24 11 11 26 26 12 12 27 27 13 13 28 28 14 14 29 29 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 8 9 10 11 13 11 13 11 13 12 14 12 14 12 14 1 2 3 1 2 3 1 2 3 15 21 15 21 17 23 17 23 16 22 16 22 18 24 18 24 19 26 19 26 20 27 20 27 19 28 19 28 20 29 20 29 4 17 4 17 5 18 5 18 4 15 4 15 5 16 5 16 44.918 163.6199 -79.5541 -131.3157 50.1981 111.5547 -66.9316 -12.578 168.9357 21.8572 -157.6448 139.9778 -39.5243 -92.5805 87.9174 -173.93 63.771 -54.1116 65.686 -56.613 -174.4956 -58.5971 179.1039 61.2213 -178.8135 1.2757 -0.375 179.7142 179.0892 -0.6612 0.4634 -179.287 -179.7699 -0.1447 -0.2602 179.365 -179.835 0.886 0.6558 -178.6232 0.1645 -179.8262 -179.9204 0.0889 -0.3202 179.7192 -179.9507 0.0887 -0.3337 179.9625 179.419 -0.2848 -0.4577 -179.9372 178.8356 -0.6439 179.9324 -0.0281 -0.077 179.9625 -179.9643 0.5275 -0.0038 -179.512 -179.8495 0.111 -0.147 179.8135 -179.6506 -0.1427 -0.1729 179.335 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00253 0.00518 0.00856 0.01471 0.01522 0.01727 0.01744 0.01765 0.01794 0.02090 0.02126 0.02168 0.02250 0.02549 0.02552 0.02669 0.02707 0.02794 0.02875 0.02958 0.02970 0.03302 0.05768 0.06769 0.08201 0.08451 0.09538 0.11276 0.11331 0.11660 0.11782 0.11964 0.12122 0.12748 0.12897 0.14958 0.15205 0.15218 0.16118 0.16330 0.17260 0.17533 0.17919 0.18246 0.18780 0.19465 0.19897 0.20081 0.22081 0.24376 0.24643 0.24881 0.25891 0.26701 0.28318 0.28615 0.30281 0.31449 0.33853 0.35871 0.36115 0.36186 0.36264 0.36275 0.36359 0.36456 0.36746 0.37415 0.40474 0.41343 0.41628 0.41999 0.44170 0.46008 0.46447 0.46533 0.46795 0.50450 0.50553 0.51195 0.53498 Angle between quadratic step and forces= 72.15 degrees. 1 2 0.00073698 0.00000035 0.00000020 0.00000001 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 R29 R30 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 A46 A47 A48 A49 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 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 3.40786 3.42809 3.41354 3.33566 3.33683 2.68479 1.82734 2.91531 2.90142 3.02143 2.63681 2.65113 2.63983 2.64160 2.63738 2.03756 2.63180 2.04171 2.62428 2.04553 2.62963 2.04487 2.62079 2.04520 2.62595 2.04539 2.62953 2.04539 2.62757 2.04531 1.90553 1.89995 1.87220 1.84784 1.91562 2.01173 1.91061 2.21545 2.00266 2.06478 2.10229 2.10392 2.07694 1.90329 1.86969 1.97604 1.87098 1.92024 1.92009 2.11059 2.13018 2.04242 2.10814 2.09995 2.07507 2.12095 2.08943 2.07280 2.11061 2.10388 2.06863 2.08208 2.09357 2.10754 2.07615 2.10093 2.10610 2.07243 2.10163 2.10911 2.07390 2.10170 2.10754 2.08480 2.08286 2.11552 2.08091 2.08170 2.12055 0.78397 2.85571 -1.38848 -2.29189 0.87612 1.94700 -1.16818 -0.21953 2.94848 0.38148 -2.75142 2.44307 -0.68983 -1.61583 1.53445 -3.03565 1.11301 -0.94443 1.14644 -0.98808 -3.04552 -1.02271 3.12595 1.06851 -3.12089 0.02226 -0.00654 3.13660 3.12570 -0.01154 0.00809 -3.12915 -3.13758 -0.00253 -0.00454 3.13051 -3.13871 0.01546 0.01145 -3.11756 0.00287 -3.13856 -3.14020 0.00155 -0.00559 3.13669 -3.14073 0.00155 -0.00582 3.14094 3.13145 -0.00497 -0.00799 -3.14050 3.12127 -0.01124 3.14041 -0.00049 -0.00134 3.14094 -3.14097 0.00921 -0.00007 -3.13308 -3.13897 0.00194 -0.00257 3.13834 -3.13549 -0.00249 -0.00302 3.12999 0.00002 0.00001 0.00002 -0.00002 -0.00001 -0.00002 -0.00000 -0.00005 -0.00005 0.00002 -0.00001 -0.00001 -0.00000 -0.00001 -0.00002 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00002 -0.00002 0.00005 0.00001 0.00000 -0.00002 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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1.90002 1.87235 1.84765 1.91571 2.01170 1.91053 2.21532 2.00274 2.06483 2.10234 2.10385 2.07697 1.90322 1.86950 1.97633 1.87109 1.92022 1.91995 2.11058 2.13009 2.04252 2.10812 2.09991 2.07514 2.12089 2.08945 2.07284 2.11059 2.10387 2.06866 2.08206 2.09361 2.10751 2.07615 2.10099 2.10604 2.07245 2.10165 2.10907 2.07390 2.10175 2.10749 2.08478 2.08287 2.11553 2.08091 2.08168 2.12057 0.78266 2.85463 -1.38966 -2.29283 0.87558 1.94577 -1.16899 -0.22070 2.94772 0.38120 -2.75174 2.44301 -0.68992 -1.61592 1.53432 -3.03532 1.11324 -0.94425 1.14684 -0.98778 -3.04527 -1.02235 3.12622 1.06873 -3.12051 0.02273 -0.00659 3.13665 3.12535 -0.01187 0.00812 -3.12911 -3.13764 -0.00251 -0.00457 3.13056 -3.13866 0.01550 0.01147 -3.11757 0.00291 -3.13847 -3.14024 0.00156 -0.00555 3.13672 -3.14077 0.00150 -0.00583 3.14095 3.13143 -0.00497 -0.00801 -3.14048 3.12127 -0.01120 3.14041 -0.00051 -0.00140 3.14086 -3.14100 0.00917 -0.00009 -3.13310 -3.13898 0.00194 -0.00260 3.13832 -3.13547 -0.00246 -0.00303 3.12999 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000048 0.000010 0.002580 0.000737 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -6.350061e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 554 A 534 A 534 877 554 93 93 2242.8566481466 29 29 29 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 -0.0434909949 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 2.945937 0.000000 2.904048 2.914051 0.000000 7.219964 6.964112 8.731171 0.000000 6.676469 8.566661 6.665751 9.799236 0.000000 4.049670 3.085173 2.969579 6.633935 6.642347 0.000000 2.842883 2.798805 2.792165 6.092272 6.081641 1.420731 0.000000 3.405808 3.243363 4.220161 4.556552 6.760156 2.411514 1.542716 0.000000 3.209889 4.170940 3.171282 6.709618 4.546280 2.381370 1.535363 2.517663 0.000000 1.803360 1.814067 1.806367 7.028945 6.785942 2.411948 1.598871 2.653632 2.559332 0.000000 3.291887 3.266334 4.876123 4.026831 7.640898 3.619330 2.629458 1.395339 3.595444 3.093902 0.000000 4.246997 4.994638 3.288605 7.857627 4.022042 2.713117 2.546143 3.725643 1.396936 3.404961 4.921690 0.000000 4.743782 4.443176 5.256121 4.018478 6.793864 2.818090 2.481926 1.402916 3.047189 3.903747 2.402384 3.994729 0.000000 3.279746 4.979703 4.185785 6.449700 4.021020 3.664269 2.548126 2.918675 1.397872 3.363198 3.641436 2.408086 3.396503 0.000000 4.562659 4.457135 6.265144 2.728814 8.451761 4.732506 3.891718 2.428278 4.730492 4.486099 1.395639 6.041196 2.778088 4.581986 0.000000 5.115592 6.301251 4.351542 8.660795 2.728575 4.088771 3.832824 4.852809 2.425419 4.615342 5.981516 1.392691 4.985481 2.787622 7.011656 0.000000 5.706365 5.384303 6.564140 2.731110 7.687749 4.145460 3.792099 2.435944 4.324464 5.081026 2.790915 5.305367 1.388708 4.389026 2.420661 6.175299 0.000000 4.335650 6.286990 5.064754 7.401564 2.729895 4.778750 3.834300 4.261965 2.426936 4.581676 4.974280 2.790515 4.521022 1.391543 5.794098 2.425557 5.407378 0.000000 5.613309 5.372786 6.976863 1.765157 8.461097 4.927709 4.328005 2.791397 5.010375 5.298299 2.401107 6.186003 2.392309 4.884061 1.386864 7.080771 1.391485 5.972023 0.000000 5.132402 6.835558 5.115091 8.444676 1.765776 4.927648 4.315869 5.050116 2.780506 5.078555 5.984656 2.396741 5.189751 2.394897 6.889798 1.389594 6.205617 1.390448 6.973568 0.000000 2.611453 2.823976 4.578472 4.844825 7.926396 4.007121 2.912212 2.169403 3.900797 2.785393 1.078229 5.231635 3.398474 3.921718 2.116072 6.292369 3.868197 5.244684 3.359111 6.278437 0.000000 4.694692 4.860843 3.054298 8.291555 4.864196 2.368599 2.748440 4.061222 2.154658 3.498229 5.322539 1.080429 4.297801 3.392589 6.476810 2.135646 5.655495 3.870870 6.600831 3.371717 5.625317 0.000000 5.236709 4.898401 5.235035 4.863368 6.360837 2.561509 2.626016 2.155311 2.898242 4.196468 3.386489 3.489949 1.082447 3.469561 3.860464 4.425890 2.132333 4.414793 3.369536 4.807157 4.305048 3.683665 0.000000 3.021120 4.840891 4.623757 5.721173 4.861779 4.055849 2.755932 2.631952 2.159255 3.434455 2.962857 3.395394 3.247829 1.082097 3.778475 3.869460 4.009658 2.131999 4.220002 3.369457 3.207195 4.298058 3.643464 0.000000 4.401627 2.785587 3.479526 6.320408 7.568310 0.966986 1.963716 2.466087 3.219880 2.724650 3.490234 3.675650 2.835625 4.393957 4.488693 5.045709 3.995636 5.595377 4.679580 5.844195 3.899016 3.298671 2.753531 4.608552 0.000000 4.930241 4.905717 6.922532 2.873001 9.243030 5.673579 4.775566 3.405289 5.624640 5.116506 2.151148 6.975168 3.860359 5.370255 1.082275 7.923871 3.402612 6.545722 2.151678 7.721767 2.425986 7.433034 4.942736 4.460054 5.387903 0.000000 6.031831 7.051600 4.870520 9.598207 2.869489 4.711108 4.698322 5.794278 3.406254 5.422494 6.979590 2.153040 5.847656 3.869981 8.017472 1.082376 7.043901 3.405714 8.031385 2.153358 7.294019 2.462064 5.165715 4.951759 5.660988 8.952790 0.000000 6.720160 6.347203 7.398680 2.876596 7.968668 4.789949 4.631293 3.415208 5.009991 6.024252 3.873280 5.815370 2.149870 5.074361 3.402586 6.571566 1.082373 5.926931 2.156870 6.609809 4.950519 6.128115 2.457575 4.803427 4.649279 4.298933 7.355008 0.000000 4.829483 7.028803 5.969402 7.499289 2.872832 5.747137 4.699763 4.900471 3.407694 5.371741 5.398322 3.872830 5.133055 2.152431 6.051752 3.406085 5.815807 1.082329 6.230913 2.154958 5.636519 4.953168 5.146824 2.456355 6.511602 6.692317 4.299494 6.307332 0.000000 C14H9Cl5O 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 0 361.4141999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;2;3;4;5;6;21;22;23;24;25;26;27;28;29/rA:29nCl0Cl0Cl0Cl0Cl0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.355,1.873,1.9608;-1.1951,3.2464,-.1344;1.6944,2.9573,-.3767;-5.078,-2.5274,.1588;4.7099,-2.9377,.3903;.0255,1.1174,-2.0041;-.0096,.7599,-.6296;-1.3283,.0124,-.3423;1.1824,-.1724,-.3705;.1932,2.1224,.1821;-2.2227,.2602,.6996;2.2868,-.1641,-1.226;-1.6106,-1.0408,-1.2251;1.1751,-1.0493,.7181;-3.3734,-.5139,.8564;3.3697,-1.0102,-1.0003;-2.7517,-1.8196,-1.0848;2.2526,-1.8953,.9624;-3.6248,-1.5447,-.0367;3.3402,-1.8626,.0968;-2.0628,1.0507,1.4151;2.3104,.4977,-2.0796;-.9263,-1.2604,-2.0346;.3231,-1.0923,1.3838;-.8328,1.4823,-2.2595;-4.0579,-.3061,1.6686;4.22,-1.0014,-1.67;-2.9522,-2.6275,-1.7766;2.2377,-2.5717,1.8072; 0.2574725 0.1599927 0.1139148 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= 534 RedAO= T EigKep= 1.03D-06 NBF= 534 NBsUse= 530 1.00D-06 EigRej= 9.44D-07 NBFU= 530 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= 542 541 541 542 542 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 1 1 -2915.43897506324 -2915.43897506321 0.000000000030 -2915.43897506 2 2.907363460575e+03 -1.138259199292e+04 3.316967840814e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323996755 LenY= 11323689285 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= 29. Will process 30 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 8916 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=10287911698. 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= 142845 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 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 4.52D-14 1.11D-09 XBig12= 2.86D+02 6.37D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 4.52D-14 1.11D-09 XBig12= 3.62D+01 1.01D+00. 87 vectors produced by pass 2 Test12= 4.52D-14 1.11D-09 XBig12= 3.98D-01 4.58D-02. 87 vectors produced by pass 3 Test12= 4.52D-14 1.11D-09 XBig12= 1.83D-03 4.28D-03. 87 vectors produced by pass 4 Test12= 4.52D-14 1.11D-09 XBig12= 6.48D-06 2.25D-04. 87 vectors produced by pass 5 Test12= 4.52D-14 1.11D-09 XBig12= 1.82D-08 1.10D-05. 50 vectors produced by pass 6 Test12= 4.52D-14 1.11D-09 XBig12= 3.33D-11 4.88D-07. 3 vectors produced by pass 7 Test12= 4.52D-14 1.11D-09 XBig12= 5.57D-14 1.73D-08. 1 vectors produced by pass 8 Test12= 4.52D-14 1.11D-09 XBig12= 8.90D-17 1.12D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 576 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 325.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 377.762 -4.271 308.313 -28.907 -12.191 290.838 401.004 -5.098 333.449 -36.409 -16.113 334.509 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT17178.300S 2024-08-22T02:51:47.000 -101.57862 -101.57777 -101.57386 -101.56149 -101.56092 -19.15340 -10.37279 -10.29382 -10.24613 -10.24568 -10.20713 -10.20318 -10.19335 -10.19212 -10.19204 -10.19143 -10.19111 -10.19082 -10.19079 -10.18982 -9.49367 -9.49262 -9.48881 -9.47606 -9.47551 -7.25884 -7.25773 -7.25411 -7.24796 -7.24787 -7.24703 -7.24683 -7.24307 -7.24295 -7.24050 -7.23993 -7.23103 -7.23062 -7.23048 -7.23007 -1.06794 -0.94831 -0.90312 -0.90095 -0.85983 -0.85088 -0.84742 -0.84253 -0.78991 -0.76897 -0.76768 -0.74596 -0.70571 -0.64132 -0.63510 -0.62286 -0.61159 -0.58890 -0.55313 -0.53199 -0.52473 -0.49648 -0.48925 -0.48390 -0.47513 -0.47173 -0.46762 -0.44951 -0.44824 -0.43956 -0.43756 -0.40890 -0.40541 -0.40451 -0.38877 -0.37645 -0.37109 -0.36603 -0.36422 -0.35459 -0.35237 -0.34574 -0.34267 -0.33262 -0.32706 -0.32386 -0.32324 -0.31770 -0.31001 -0.27526 -0.27147 -0.26398 -0.25155 -0.05957 -0.03830 -0.03646 -0.03259 -0.02348 -0.01972 -0.01080 0.00015 0.00558 0.00713 0.01359 0.01882 0.02573 0.03320 0.03680 0.04415 0.04673 0.05060 0.05526 0.05722 0.06349 0.06579 0.07245 0.07536 0.07775 0.08356 0.09062 0.09380 0.09458 0.09871 0.09979 0.10490 0.10545 0.11210 0.11580 0.11733 0.12214 0.12289 0.12536 0.12686 0.13096 0.13373 0.13680 0.13937 0.14392 0.14975 0.15041 0.15600 0.16109 0.16213 0.16852 0.17071 0.17241 0.17449 0.17738 0.18143 0.18659 0.18872 0.19479 0.19804 0.19972 0.20241 0.20834 0.21187 0.21475 0.21638 0.21908 0.22163 0.22653 0.22751 0.22958 0.23071 0.23677 0.23891 0.24138 0.24274 0.24891 0.24984 0.25273 0.25440 0.25806 0.26247 0.27016 0.27826 0.27997 0.28251 0.28817 0.29322 0.29948 0.30307 0.30554 0.30689 0.31111 0.31708 0.32017 0.32554 0.33130 0.33685 0.34206 0.34698 0.35252 0.35552 0.36909 0.38326 0.38924 0.39915 0.40519 0.42071 0.42677 0.43474 0.44565 0.44696 0.45089 0.45525 0.45944 0.46341 0.46624 0.47189 0.48238 0.48843 0.49131 0.49436 0.49817 0.50210 0.50922 0.51521 0.52275 0.52997 0.53352 0.53850 0.54117 0.55334 0.55964 0.57543 0.58151 0.58458 0.59009 0.59436 0.59660 0.60698 0.60841 0.61618 0.62506 0.63323 0.64916 0.65053 0.66597 0.66903 0.67043 0.67706 0.68491 0.68721 0.69169 0.69608 0.70547 0.70914 0.72172 0.72850 0.72924 0.73381 0.74220 0.74695 0.76131 0.76775 0.77444 0.78737 0.80827 0.81260 0.82114 0.83397 0.83759 0.84268 0.84461 0.84854 0.85049 0.85373 0.85471 0.85760 0.86189 0.86394 0.86677 0.86995 0.87310 0.88239 0.88620 0.88800 0.90331 0.90529 0.91310 0.93220 0.93461 0.93728 0.94071 0.94542 0.95174 0.95321 0.96621 0.97046 0.97662 0.99429 0.99998 1.00876 1.02413 1.02817 1.03296 1.04628 1.05719 1.06027 1.06331 1.07562 1.08908 1.09349 1.10876 1.11255 1.12466 1.13246 1.15809 1.16572 1.17836 1.19157 1.19385 1.20929 1.21546 1.22754 1.23268 1.26683 1.27715 1.28441 1.29576 1.30119 1.31704 1.31823 1.32917 1.33323 1.35400 1.38334 1.40333 1.42656 1.45108 1.46980 1.47986 1.50048 1.51208 1.52107 1.53328 1.54095 1.55498 1.56024 1.57632 1.58111 1.58710 1.59466 1.61396 1.62337 1.62506 1.63455 1.66125 1.67644 1.68241 1.70343 1.70786 1.72190 1.73963 1.74637 1.76786 1.78449 1.78609 1.79161 1.82226 1.83807 1.84765 1.86081 1.86773 1.87470 1.88871 1.91000 1.91679 1.92873 1.92958 1.93913 1.95326 1.96616 1.97621 1.98121 1.98790 1.99294 2.00342 2.01338 2.03911 2.05165 2.07800 2.07879 2.08622 2.09889 2.12426 2.14996 2.19605 2.19907 2.20446 2.24093 2.26190 2.26830 2.28280 2.28791 2.29690 2.30423 2.31621 2.32949 2.33616 2.35523 2.37389 2.37630 2.39436 2.41226 2.41645 2.42448 2.43720 2.43853 2.45316 2.48777 2.53258 2.53677 2.54116 2.55782 2.59052 2.60148 2.62805 2.63981 2.67109 2.67732 2.69197 2.70555 2.71526 2.73163 2.74107 2.75724 2.75782 2.76522 2.76990 2.77982 2.78879 2.80284 2.81210 2.81632 2.83839 2.84934 2.86063 2.86956 2.88552 2.92289 2.93137 2.93593 2.94081 2.95306 2.97087 2.98278 3.02940 3.05016 3.06449 3.09559 3.10117 3.10590 3.14770 3.15707 3.16951 3.19005 3.21055 3.24516 3.31361 3.36031 3.38017 3.40888 3.46429 3.47185 3.50855 3.52155 3.60964 3.62271 3.66916 3.70375 3.80693 3.81294 3.91601 3.94876 4.00290 4.00478 4.14557 4.15520 4.15779 4.16495 4.24284 4.33254 4.83963 4.84248 5.17502 5.44389 5.66608 9.77156 9.77311 9.78760 9.81482 9.92208 23.43261 23.55504 23.58084 23.74085 23.91815 23.93213 23.96384 23.97012 24.04531 24.05578 24.09406 24.09836 24.17334 24.17386 25.82689 25.83120 25.91784 25.96309 26.03206 26.07370 26.09393 26.11493 26.12060 26.21910 26.56866 26.59154 26.62408 26.70045 26.92467 49.95915 215.76282 215.76463 215.78684 215.82053 215.96184 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 29 Cl Cl Cl Cl Cl O C C C C C C C C C C C C C C H H H H H H H H H -0.372948 -0.220390 -0.022639 0.370920 0.368310 -0.260752 0.293297 -0.011652 0.778083 0.242104 -0.229649 -0.448686 -0.576795 -0.248784 -0.589135 -0.711919 -0.861960 -0.768781 0.723899 0.799786 0.168204 0.178194 0.176038 0.191466 0.289767 0.185208 0.185234 0.187292 0.186289 -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 20 Cl Cl Cl Cl Cl O C C C C C C C C C C C C C C -0.372948 -0.220390 -0.022639 0.370920 0.368310 0.029016 0.293297 -0.011652 0.778083 0.242104 -0.061445 -0.270492 -0.400756 -0.057318 -0.403928 -0.526685 -0.674668 -0.582493 0.723899 0.799786 0.00000 -7.51799725e-01 5.71119055e-02 -3.01751050e-01 3.77761679e+02 -4.27149522e+00 3.08313238e+02 -2.89074875e+01 -1.21913701e+01 2.90837600e+02 -8.0281 -0.0016 0.0016 0.0019 2.9193 9.2048 29.7096 34.8478 53.8474 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 79 80 81 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.6872 34.7516 53.8179 64.7055 86.1374 116.5728 142.9485 151.5899 191.0967 198.7883 207.0054 214.2206 274.0397 285.7945 291.8836 301.4003 305.8921 338.4914 364.8681 373.5916 396.7028 405.9890 419.1420 421.4825 449.5020 471.3067 503.4225 541.2629 575.0797 641.7169 641.9578 677.5555 689.1272 730.6755 743.5839 751.1686 759.2010 792.1430 836.8037 839.7289 841.6626 848.6076 923.7456 961.6045 976.7677 991.6954 996.3282 997.5249 1023.5317 1026.3235 1061.3395 1097.3035 1101.6063 1148.1281 1159.4272 1174.6553 1197.2286 1215.9721 1228.3065 1315.1397 1318.6418 1332.2003 1345.4493 1353.5296 1427.9349 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AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;2;3;4;5;6;21;22;23;24;25;26;27;28;29/rA:29nCl0Cl0Cl0Cl0Cl0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3912,-1.8081,-1.9922;-1.1769,-3.2462,.0454;1.7071,-2.9443,.334;-5.0959,2.5073,-.1491;4.6911,2.9887,-.2383;.004,-1.1589,1.9863;-.0155,-.7657,.6212;-1.3354,-.0197,.3359;1.1733,.181,.4025;.2076,-2.1051,-.223;-2.2142,-.246,-.7241;2.2663,.1576,1.2723;-1.6368,1.0081,1.242;1.1743,1.086,-.6628;-3.3681,.5242,-.8761;3.3462,1.0165,1.0833;-2.7814,1.7827,1.1067;2.249,1.9452,-.8704;-3.6385,1.5295,.0402;3.3253,1.8972,.0086;-2.0393,-1.0165,-1.4578;2.2832,-.5261,2.1086;-.9649,1.211,2.066;.3309,1.1408,-1.3386;-.8551,-1.536,2.2205;-4.0403,.3332,-1.7025;4.1875,.9958,1.7639;-2.9967,2.5709,1.8166;2.2406,2.6434,-1.6974; Gaussian 16 22-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 81 C1[X(C14H9Cl5O)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 361.4141999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;2;3;4;5;6;21;22;23;24;25;26;27;28;29/rA:29nCl0Cl0Cl0Cl0Cl0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3912,-1.8081,-1.9922;-1.1769,-3.2462,.0454;1.7071,-2.9443,.334;-5.0959,2.5073,-.1491;4.6911,2.9887,-.2383;.004,-1.1589,1.9863;-.0155,-.7657,.6212;-1.3354,-.0197,.3359;1.1733,.181,.4025;.2076,-2.1051,-.223;-2.2142,-.246,-.7241;2.2663,.1576,1.2723;-1.6368,1.0081,1.242;1.1743,1.086,-.6628;-3.3681,.5242,-.8761;3.3462,1.0165,1.0833;-2.7814,1.7827,1.1067;2.249,1.9452,-.8704;-3.6385,1.5295,.0402;3.3253,1.8972,.0086;-2.0393,-1.0165,-1.4578;2.2832,-.5261,2.1086;-.9649,1.211,2.066;.3309,1.1408,-1.3386;-.8551,-1.536,2.2205;-4.0403,.3332,-1.7025;4.1875,.9958,1.7639;-2.9967,2.5709,1.8166;2.2406,2.6434,-1.6974; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Dicofol CONF1 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 35 35 35 35 35 16 12 12 12 12 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 34.9688527 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 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 14.2400000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 554 A 534 A 534 877 554 93 93 2242.8566481466 29 29 29 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 -0.0434909949 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.945937 0.000000 2.904048 2.914051 0.000000 7.219964 6.964112 8.731171 0.000000 6.676469 8.566661 6.665751 9.799236 0.000000 4.049670 3.085173 2.969579 6.633935 6.642347 0.000000 2.842883 2.798805 2.792165 6.092272 6.081641 1.420731 0.000000 3.405808 3.243363 4.220161 4.556552 6.760156 2.411514 1.542716 0.000000 3.209889 4.170940 3.171282 6.709618 4.546280 2.381370 1.535363 2.517663 0.000000 1.803360 1.814067 1.806367 7.028945 6.785942 2.411948 1.598871 2.653632 2.559332 0.000000 3.291887 3.266334 4.876123 4.026831 7.640898 3.619330 2.629458 1.395339 3.595444 3.093902 0.000000 4.246997 4.994638 3.288605 7.857627 4.022042 2.713117 2.546143 3.725643 1.396936 3.404961 4.921690 0.000000 4.743782 4.443176 5.256121 4.018478 6.793864 2.818090 2.481926 1.402916 3.047189 3.903747 2.402384 3.994729 0.000000 3.279746 4.979703 4.185785 6.449700 4.021020 3.664269 2.548126 2.918675 1.397872 3.363198 3.641436 2.408086 3.396503 0.000000 4.562659 4.457135 6.265144 2.728814 8.451761 4.732506 3.891718 2.428278 4.730492 4.486099 1.395639 6.041196 2.778088 4.581986 0.000000 5.115592 6.301251 4.351542 8.660795 2.728575 4.088771 3.832824 4.852809 2.425419 4.615342 5.981516 1.392691 4.985481 2.787622 7.011656 0.000000 5.706365 5.384303 6.564140 2.731110 7.687749 4.145460 3.792099 2.435944 4.324464 5.081026 2.790915 5.305367 1.388708 4.389026 2.420661 6.175299 0.000000 4.335650 6.286990 5.064754 7.401564 2.729895 4.778750 3.834300 4.261965 2.426936 4.581676 4.974280 2.790515 4.521022 1.391543 5.794098 2.425557 5.407378 0.000000 5.613309 5.372786 6.976863 1.765157 8.461097 4.927709 4.328005 2.791397 5.010375 5.298299 2.401107 6.186003 2.392309 4.884061 1.386864 7.080771 1.391485 5.972023 0.000000 5.132402 6.835558 5.115091 8.444676 1.765776 4.927648 4.315869 5.050116 2.780506 5.078555 5.984656 2.396741 5.189751 2.394897 6.889798 1.389594 6.205617 1.390448 6.973568 0.000000 2.611453 2.823976 4.578472 4.844825 7.926396 4.007121 2.912212 2.169403 3.900797 2.785393 1.078229 5.231635 3.398474 3.921718 2.116072 6.292369 3.868197 5.244684 3.359111 6.278437 0.000000 4.694692 4.860843 3.054298 8.291555 4.864196 2.368599 2.748440 4.061222 2.154658 3.498229 5.322539 1.080429 4.297801 3.392589 6.476810 2.135646 5.655495 3.870870 6.600831 3.371717 5.625317 0.000000 5.236709 4.898401 5.235035 4.863368 6.360837 2.561509 2.626016 2.155311 2.898242 4.196468 3.386489 3.489949 1.082447 3.469561 3.860464 4.425890 2.132333 4.414793 3.369536 4.807157 4.305048 3.683665 0.000000 3.021120 4.840891 4.623757 5.721173 4.861779 4.055849 2.755932 2.631952 2.159255 3.434455 2.962857 3.395394 3.247829 1.082097 3.778475 3.869460 4.009658 2.131999 4.220002 3.369457 3.207195 4.298058 3.643464 0.000000 4.401627 2.785587 3.479526 6.320408 7.568310 0.966986 1.963716 2.466087 3.219880 2.724650 3.490234 3.675650 2.835625 4.393957 4.488693 5.045709 3.995636 5.595377 4.679580 5.844195 3.899016 3.298671 2.753531 4.608552 0.000000 4.930241 4.905717 6.922532 2.873001 9.243030 5.673579 4.775566 3.405289 5.624640 5.116506 2.151148 6.975168 3.860359 5.370255 1.082275 7.923871 3.402612 6.545722 2.151678 7.721767 2.425986 7.433034 4.942736 4.460054 5.387903 0.000000 6.031831 7.051600 4.870520 9.598207 2.869489 4.711108 4.698322 5.794278 3.406254 5.422494 6.979590 2.153040 5.847656 3.869981 8.017472 1.082376 7.043901 3.405714 8.031385 2.153358 7.294019 2.462064 5.165715 4.951759 5.660988 8.952790 0.000000 6.720160 6.347203 7.398680 2.876596 7.968668 4.789949 4.631293 3.415208 5.009991 6.024252 3.873280 5.815370 2.149870 5.074361 3.402586 6.571566 1.082373 5.926931 2.156870 6.609809 4.950519 6.128115 2.457575 4.803427 4.649279 4.298933 7.355008 0.000000 4.829483 7.028803 5.969402 7.499289 2.872832 5.747137 4.699763 4.900471 3.407694 5.371741 5.398322 3.872830 5.133055 2.152431 6.051752 3.406085 5.815807 1.082329 6.230913 2.154958 5.636519 4.953168 5.146824 2.456355 6.511602 6.692317 4.299494 6.307332 0.000000 C14H9Cl5O 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 0 361.4141999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;2;3;4;5;6;21;22;23;24;25;26;27;28;29/rA:29nCl0Cl0Cl0Cl0Cl0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.355,1.873,1.9608;-1.1951,3.2464,-.1344;1.6944,2.9573,-.3767;-5.078,-2.5274,.1588;4.7099,-2.9377,.3903;.0255,1.1174,-2.0041;-.0096,.7599,-.6296;-1.3283,.0124,-.3423;1.1824,-.1724,-.3705;.1932,2.1224,.1821;-2.2227,.2602,.6996;2.2868,-.1641,-1.226;-1.6106,-1.0408,-1.2251;1.1751,-1.0493,.7181;-3.3734,-.5139,.8564;3.3697,-1.0102,-1.0003;-2.7517,-1.8196,-1.0848;2.2526,-1.8953,.9624;-3.6248,-1.5447,-.0367;3.3402,-1.8626,.0968;-2.0628,1.0507,1.4151;2.3104,.4977,-2.0796;-.9263,-1.2604,-2.0346;.3231,-1.0923,1.3838;-.8328,1.4823,-2.2595;-4.0579,-.3061,1.6686;4.22,-1.0014,-1.67;-2.9522,-2.6275,-1.7766;2.2377,-2.5717,1.8072; 0.2574725 0.1599927 0.1139148 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= 534 RedAO= T EigKep= 1.03D-06 NBF= 534 NBsUse= 530 1.00D-06 EigRej= 9.44D-07 NBFU= 530 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= 542 541 541 542 542 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 1 1 -2915.43897506331 -2915.43897506 1 2.907363460567e+03 -1.138259199159e+04 3.316967839488e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323996755 LenY= 11323689285 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. PT205.800S 2024-08-22T02:52:14.000 -101.57862 -101.57777 -101.57386 -101.56149 -101.56092 -19.15340 -10.37279 -10.29382 -10.24613 -10.24568 -10.20713 -10.20318 -10.19335 -10.19212 -10.19204 -10.19143 -10.19111 -10.19082 -10.19079 -10.18982 -9.49367 -9.49262 -9.48881 -9.47606 -9.47551 -7.25884 -7.25773 -7.25411 -7.24796 -7.24787 -7.24703 -7.24683 -7.24307 -7.24295 -7.24050 -7.23993 -7.23103 -7.23062 -7.23048 -7.23007 -1.06794 -0.94831 -0.90312 -0.90095 -0.85983 -0.85088 -0.84742 -0.84253 -0.78991 -0.76897 -0.76768 -0.74596 -0.70571 -0.64132 -0.63510 -0.62286 -0.61159 -0.58890 -0.55313 -0.53199 -0.52473 -0.49648 -0.48925 -0.48390 -0.47513 -0.47173 -0.46762 -0.44951 -0.44824 -0.43956 -0.43756 -0.40890 -0.40541 -0.40451 -0.38877 -0.37645 -0.37109 -0.36603 -0.36422 -0.35459 -0.35237 -0.34574 -0.34267 -0.33262 -0.32706 -0.32386 -0.32324 -0.31770 -0.31001 -0.27526 -0.27147 -0.26398 -0.25155 -0.05957 -0.03830 -0.03646 -0.03259 -0.02348 -0.01972 -0.01080 0.00015 0.00558 0.00713 0.01359 0.01882 0.02573 0.03320 0.03680 0.04415 0.04673 0.05060 0.05526 0.05722 0.06349 0.06579 0.07245 0.07536 0.07775 0.08356 0.09062 0.09380 0.09458 0.09871 0.09979 0.10490 0.10545 0.11210 0.11580 0.11733 0.12214 0.12289 0.12536 0.12686 0.13096 0.13373 0.13680 0.13937 0.14392 0.14975 0.15041 0.15600 0.16109 0.16213 0.16852 0.17071 0.17241 0.17449 0.17738 0.18143 0.18659 0.18872 0.19479 0.19804 0.19972 0.20241 0.20834 0.21187 0.21475 0.21638 0.21908 0.22163 0.22653 0.22751 0.22958 0.23071 0.23677 0.23891 0.24138 0.24274 0.24891 0.24984 0.25273 0.25440 0.25806 0.26247 0.27016 0.27826 0.27997 0.28251 0.28817 0.29322 0.29948 0.30307 0.30554 0.30689 0.31111 0.31708 0.32017 0.32554 0.33130 0.33685 0.34206 0.34698 0.35252 0.35552 0.36909 0.38326 0.38924 0.39915 0.40519 0.42071 0.42677 0.43474 0.44565 0.44696 0.45089 0.45525 0.45944 0.46341 0.46624 0.47189 0.48238 0.48843 0.49131 0.49436 0.49817 0.50210 0.50922 0.51521 0.52275 0.52997 0.53352 0.53850 0.54117 0.55334 0.55964 0.57543 0.58151 0.58458 0.59009 0.59436 0.59660 0.60698 0.60841 0.61618 0.62506 0.63323 0.64916 0.65053 0.66597 0.66903 0.67043 0.67706 0.68491 0.68721 0.69169 0.69608 0.70547 0.70914 0.72172 0.72850 0.72924 0.73381 0.74220 0.74695 0.76131 0.76775 0.77444 0.78737 0.80827 0.81260 0.82114 0.83397 0.83759 0.84268 0.84461 0.84854 0.85049 0.85373 0.85471 0.85760 0.86189 0.86394 0.86677 0.86995 0.87310 0.88239 0.88620 0.88800 0.90331 0.90529 0.91310 0.93220 0.93461 0.93728 0.94071 0.94542 0.95174 0.95321 0.96621 0.97046 0.97662 0.99429 0.99998 1.00876 1.02413 1.02817 1.03296 1.04628 1.05719 1.06027 1.06331 1.07562 1.08908 1.09349 1.10876 1.11255 1.12466 1.13246 1.15809 1.16572 1.17836 1.19157 1.19385 1.20929 1.21546 1.22754 1.23268 1.26683 1.27715 1.28441 1.29576 1.30119 1.31704 1.31823 1.32917 1.33323 1.35400 1.38334 1.40333 1.42656 1.45108 1.46980 1.47986 1.50048 1.51208 1.52107 1.53328 1.54095 1.55498 1.56024 1.57632 1.58111 1.58710 1.59466 1.61396 1.62337 1.62506 1.63455 1.66125 1.67644 1.68241 1.70343 1.70786 1.72190 1.73963 1.74637 1.76786 1.78449 1.78609 1.79161 1.82226 1.83807 1.84765 1.86081 1.86773 1.87470 1.88871 1.91000 1.91679 1.92873 1.92958 1.93913 1.95326 1.96616 1.97621 1.98121 1.98790 1.99294 2.00342 2.01338 2.03911 2.05165 2.07800 2.07879 2.08622 2.09889 2.12426 2.14996 2.19605 2.19907 2.20446 2.24093 2.26190 2.26830 2.28280 2.28791 2.29690 2.30423 2.31621 2.32949 2.33616 2.35523 2.37389 2.37630 2.39436 2.41226 2.41645 2.42448 2.43720 2.43853 2.45316 2.48777 2.53258 2.53677 2.54116 2.55782 2.59052 2.60148 2.62805 2.63981 2.67109 2.67732 2.69197 2.70555 2.71526 2.73163 2.74107 2.75724 2.75782 2.76522 2.76990 2.77982 2.78879 2.80284 2.81210 2.81632 2.83839 2.84934 2.86063 2.86956 2.88552 2.92289 2.93137 2.93593 2.94081 2.95306 2.97087 2.98278 3.02940 3.05016 3.06449 3.09559 3.10117 3.10590 3.14770 3.15707 3.16951 3.19005 3.21055 3.24516 3.31361 3.36031 3.38017 3.40888 3.46429 3.47185 3.50855 3.52155 3.60964 3.62271 3.66916 3.70375 3.80693 3.81294 3.91601 3.94876 4.00290 4.00478 4.14557 4.15520 4.15779 4.16495 4.24284 4.33254 4.83963 4.84248 5.17502 5.44389 5.66608 9.77156 9.77311 9.78760 9.81482 9.92208 23.43261 23.55504 23.58084 23.74085 23.91815 23.93213 23.96384 23.97012 24.04531 24.05578 24.09406 24.09836 24.17334 24.17386 25.82689 25.83120 25.91784 25.96309 26.03206 26.07370 26.09393 26.11493 26.12060 26.21910 26.56866 26.59154 26.62408 26.70045 26.92467 49.95915 215.76282 215.76463 215.78684 215.82053 215.96184 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 29 Cl Cl Cl Cl Cl O C C C C C C C C C C C C C C H H H H H H H H H -0.372948 -0.220390 -0.022639 0.370920 0.368310 -0.260752 0.293297 -0.011652 0.778083 0.242104 -0.229649 -0.448686 -0.576795 -0.248784 -0.589135 -0.711919 -0.861960 -0.768781 0.723899 0.799786 0.168204 0.178194 0.176038 0.191466 0.289767 0.185208 0.185234 0.187292 0.186289 -0.00000 -1.9109 0.1452 -0.7670 2.0642 -165.1031 -161.2447 -142.8265 -2.4385 -2.8781 -0.4177 -8.7117 -4.8533 13.5650 -2.4385 -2.8781 -0.4177 18.8964 19.4416 1.3989 -14.4215 66.1804 -15.5812 -7.8465 -0.0748 -8.4176 -7.0593 -7363.5542 -4014.5437 -954.7500 -8.8944 -141.9063 15.8979 -20.5237 7.0561 -7.9426 -1924.3546 -1257.2072 -792.7307 15.5500 40.4341 -9.7180 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTIDUENYA ALCAMI 2024-08-22T00:00:00.000 0 Wavefunction Dicofol CONF1water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2915.4389751 RMSD=7.143e-09 Dipole=-0.7553134,-0.0699978,0.2900348 Quadrupole=-6.5560117,-3.5593954,10.1154071,1.745537,1.967849,-0.6307336 PG=C01 [X(C14H9Cl5O1)] 0 0.3911707272 -1.8081496411 -1.9922140505 0 -1.176896635 -3.2461802132 0.0453774021 0 1.7070720413 -2.9442876661 0.3339603371 0 -5.0958728419 2.5073109324 -0.1491083528 0 4.6911261314 2.9886808756 -0.2383485728 0 0.0039568644 -1.1588832754 1.9862709675 0 -0.0155132238 -0.7656658899 0.6211781085 0 -1.3354278881 -0.0197449168 0.3358740168 0 1.1733334232 0.1810040612 0.4025459598 0 0.2075630864 -2.1050838309 -0.2229692593 0 -2.214232417 -0.2460410571 -0.724062239 0 2.2662585905 0.1576197843 1.2722578194 0 -1.6367794184 1.0080542316 1.2419593599 0 1.1742671839 1.086016383 -0.6628168529 0 -3.3681370243 0.5241597388 -0.8760639002 0 3.3461686778 1.0164959133 1.0832774967 0 -2.7813630805 1.7827403422 1.1066794841 0 2.2489848444 1.9452446895 -0.8704214127 0 -3.6385407095 1.5294983604 0.0402153426 0 3.3252563563 1.8971759612 0.0085981033 0 -2.0393414231 -1.0165015673 -1.4578074754 0 2.2831977107 -0.5261479511 2.1086196803 0 -0.9648577091 1.2110057875 2.065988326 0 0.330880335 1.1407945731 -1.3385616948 0 -0.8551014774 -1.5359942805 2.2205115333 0 -4.0403177685 0.3331722968 -1.702511336 0 4.1875252145 0.9958425643 1.7638876491 0 -2.9966691236 2.5708724975 1.816624914 0 2.2405844525 2.6434411319 -1.6973966139 Gaussian 16 22-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 81 C1[X(C14H9Cl5O)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 361.4141999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;2;3;4;5;6;21;22;23;24;25;26;27;28;29/rA:29nCl0Cl0Cl0Cl0Cl0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3912,-1.8081,-1.9922;-1.1769,-3.2462,.0454;1.7071,-2.9443,.334;-5.0959,2.5073,-.1491;4.6911,2.9887,-.2383;.004,-1.1589,1.9863;-.0155,-.7657,.6212;-1.3354,-.0197,.3359;1.1733,.181,.4025;.2076,-2.1051,-.223;-2.2142,-.246,-.7241;2.2663,.1576,1.2723;-1.6368,1.0081,1.242;1.1743,1.086,-.6628;-3.3681,.5242,-.8761;3.3462,1.0165,1.0833;-2.7814,1.7827,1.1067;2.249,1.9452,-.8704;-3.6385,1.5295,.0402;3.3253,1.8972,.0086;-2.0393,-1.0165,-1.4578;2.2832,-.5261,2.1086;-.9649,1.211,2.066;.3309,1.1408,-1.3386;-.8551,-1.536,2.2205;-4.0403,.3332,-1.7025;4.1875,.9958,1.7639;-2.9967,2.5709,1.8166;2.2406,2.6434,-1.6974; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum Dicofol CONF1 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 35 35 35 35 35 16 12 12 12 12 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 34.9688527 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 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 14.2400000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 554 A 534 A 534 877 554 93 93 2242.8566481466 29 29 29 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 -0.0434909949 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.945937 0.000000 2.904048 2.914051 0.000000 7.219964 6.964112 8.731171 0.000000 6.676469 8.566661 6.665751 9.799236 0.000000 4.049670 3.085173 2.969579 6.633935 6.642347 0.000000 2.842883 2.798805 2.792165 6.092272 6.081641 1.420731 0.000000 3.405808 3.243363 4.220161 4.556552 6.760156 2.411514 1.542716 0.000000 3.209889 4.170940 3.171282 6.709618 4.546280 2.381370 1.535363 2.517663 0.000000 1.803360 1.814067 1.806367 7.028945 6.785942 2.411948 1.598871 2.653632 2.559332 0.000000 3.291887 3.266334 4.876123 4.026831 7.640898 3.619330 2.629458 1.395339 3.595444 3.093902 0.000000 4.246997 4.994638 3.288605 7.857627 4.022042 2.713117 2.546143 3.725643 1.396936 3.404961 4.921690 0.000000 4.743782 4.443176 5.256121 4.018478 6.793864 2.818090 2.481926 1.402916 3.047189 3.903747 2.402384 3.994729 0.000000 3.279746 4.979703 4.185785 6.449700 4.021020 3.664269 2.548126 2.918675 1.397872 3.363198 3.641436 2.408086 3.396503 0.000000 4.562659 4.457135 6.265144 2.728814 8.451761 4.732506 3.891718 2.428278 4.730492 4.486099 1.395639 6.041196 2.778088 4.581986 0.000000 5.115592 6.301251 4.351542 8.660795 2.728575 4.088771 3.832824 4.852809 2.425419 4.615342 5.981516 1.392691 4.985481 2.787622 7.011656 0.000000 5.706365 5.384303 6.564140 2.731110 7.687749 4.145460 3.792099 2.435944 4.324464 5.081026 2.790915 5.305367 1.388708 4.389026 2.420661 6.175299 0.000000 4.335650 6.286990 5.064754 7.401564 2.729895 4.778750 3.834300 4.261965 2.426936 4.581676 4.974280 2.790515 4.521022 1.391543 5.794098 2.425557 5.407378 0.000000 5.613309 5.372786 6.976863 1.765157 8.461097 4.927709 4.328005 2.791397 5.010375 5.298299 2.401107 6.186003 2.392309 4.884061 1.386864 7.080771 1.391485 5.972023 0.000000 5.132402 6.835558 5.115091 8.444676 1.765776 4.927648 4.315869 5.050116 2.780506 5.078555 5.984656 2.396741 5.189751 2.394897 6.889798 1.389594 6.205617 1.390448 6.973568 0.000000 2.611453 2.823976 4.578472 4.844825 7.926396 4.007121 2.912212 2.169403 3.900797 2.785393 1.078229 5.231635 3.398474 3.921718 2.116072 6.292369 3.868197 5.244684 3.359111 6.278437 0.000000 4.694692 4.860843 3.054298 8.291555 4.864196 2.368599 2.748440 4.061222 2.154658 3.498229 5.322539 1.080429 4.297801 3.392589 6.476810 2.135646 5.655495 3.870870 6.600831 3.371717 5.625317 0.000000 5.236709 4.898401 5.235035 4.863368 6.360837 2.561509 2.626016 2.155311 2.898242 4.196468 3.386489 3.489949 1.082447 3.469561 3.860464 4.425890 2.132333 4.414793 3.369536 4.807157 4.305048 3.683665 0.000000 3.021120 4.840891 4.623757 5.721173 4.861779 4.055849 2.755932 2.631952 2.159255 3.434455 2.962857 3.395394 3.247829 1.082097 3.778475 3.869460 4.009658 2.131999 4.220002 3.369457 3.207195 4.298058 3.643464 0.000000 4.401627 2.785587 3.479526 6.320408 7.568310 0.966986 1.963716 2.466087 3.219880 2.724650 3.490234 3.675650 2.835625 4.393957 4.488693 5.045709 3.995636 5.595377 4.679580 5.844195 3.899016 3.298671 2.753531 4.608552 0.000000 4.930241 4.905717 6.922532 2.873001 9.243030 5.673579 4.775566 3.405289 5.624640 5.116506 2.151148 6.975168 3.860359 5.370255 1.082275 7.923871 3.402612 6.545722 2.151678 7.721767 2.425986 7.433034 4.942736 4.460054 5.387903 0.000000 6.031831 7.051600 4.870520 9.598207 2.869489 4.711108 4.698322 5.794278 3.406254 5.422494 6.979590 2.153040 5.847656 3.869981 8.017472 1.082376 7.043901 3.405714 8.031385 2.153358 7.294019 2.462064 5.165715 4.951759 5.660988 8.952790 0.000000 6.720160 6.347203 7.398680 2.876596 7.968668 4.789949 4.631293 3.415208 5.009991 6.024252 3.873280 5.815370 2.149870 5.074361 3.402586 6.571566 1.082373 5.926931 2.156870 6.609809 4.950519 6.128115 2.457575 4.803427 4.649279 4.298933 7.355008 0.000000 4.829483 7.028803 5.969402 7.499289 2.872832 5.747137 4.699763 4.900471 3.407694 5.371741 5.398322 3.872830 5.133055 2.152431 6.051752 3.406085 5.815807 1.082329 6.230913 2.154958 5.636519 4.953168 5.146824 2.456355 6.511602 6.692317 4.299494 6.307332 0.000000 C14H9Cl5O 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 0 361.4141999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;2;3;4;5;6;21;22;23;24;25;26;27;28;29/rA:29nCl0Cl0Cl0Cl0Cl0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.355,1.873,1.9608;-1.1951,3.2464,-.1344;1.6944,2.9573,-.3767;-5.078,-2.5274,.1588;4.7099,-2.9377,.3903;.0255,1.1174,-2.0041;-.0096,.7599,-.6296;-1.3283,.0124,-.3423;1.1824,-.1724,-.3705;.1932,2.1224,.1821;-2.2227,.2602,.6996;2.2868,-.1641,-1.226;-1.6106,-1.0408,-1.2251;1.1751,-1.0493,.7181;-3.3734,-.5139,.8564;3.3697,-1.0102,-1.0003;-2.7517,-1.8196,-1.0848;2.2526,-1.8953,.9624;-3.6248,-1.5447,-.0367;3.3402,-1.8626,.0968;-2.0628,1.0507,1.4151;2.3104,.4977,-2.0796;-.9263,-1.2604,-2.0346;.3231,-1.0923,1.3838;-.8328,1.4823,-2.2595;-4.0579,-.3061,1.6686;4.22,-1.0014,-1.67;-2.9522,-2.6275,-1.7766;2.2377,-2.5717,1.8072; 0.2574725 0.1599927 0.1139148 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= 534 RedAO= T EigKep= 1.03D-06 NBF= 534 NBsUse= 530 1.00D-06 EigRej= 9.44D-07 NBFU= 530 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= 542 541 541 542 542 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 1 1 -2915.43897506331 -2915.43897506345 -0.000000000143 -2915.43897506 2 2.907363460560e+03 -1.138259199189e+04 3.316967839793e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323996755 LenY= 11323689285 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 4.6073 269.10 0.0558 0.000 93 94 0.69919 -2915.26965819 2 Singlet-A 4.9406 250.95 0.0256 0.000 91 94 -0.21806 92 94 0.58668 93 95 0.15293 93 96 -0.12368 93 97 0.16492 3 Singlet-A 4.9877 248.58 0.0234 0.000 91 94 0.42571 91 95 -0.10577 92 94 0.36323 92 98 -0.10760 93 95 -0.15548 93 97 -0.29742 4 Singlet-A 5.0752 244.30 0.0147 0.000 90 94 0.30272 90 95 -0.22433 90 96 -0.11682 91 94 0.17344 91 96 0.16768 92 96 0.14321 92 97 -0.20708 93 95 0.23346 93 96 -0.24832 93 97 0.11073 93 98 -0.27354 5 Singlet-A 5.2131 237.83 0.0354 0.000 90 94 0.46691 91 94 -0.38619 93 95 -0.28925 93 97 -0.10195 6 Singlet-A 5.2709 235.23 0.0889 0.000 90 94 0.15448 90 95 0.13519 91 95 -0.10789 93 95 0.51474 93 97 -0.35827 7 Singlet-A 5.3175 233.16 0.0531 0.000 92 95 0.12715 92 97 -0.19583 93 96 0.59574 93 97 0.18098 93 98 -0.14505 8 Singlet-A 5.3596 231.33 0.0145 0.000 90 94 0.38079 90 95 0.18288 91 94 0.24849 91 95 0.14862 91 96 -0.26922 92 97 0.15760 93 97 0.22092 93 98 0.25779 9 Singlet-A 5.5601 222.99 0.1237 0.000 92 95 -0.34211 92 96 0.50301 93 97 -0.17546 93 98 0.14549 93 99 0.16833 10 Singlet-A 5.6053 221.19 0.0980 0.000 91 96 -0.14240 92 95 0.51802 92 96 0.28128 92 97 0.17752 93 98 -0.14400 93 99 0.18440 PT9393S 2024-08-22T03:11:53.000 -101.57862 -101.57777 -101.57386 -101.56149 -101.56092 -19.15340 -10.37279 -10.29382 -10.24613 -10.24568 -10.20713 -10.20318 -10.19335 -10.19212 -10.19204 -10.19143 -10.19111 -10.19082 -10.19079 -10.18982 -9.49367 -9.49262 -9.48881 -9.47606 -9.47551 -7.25884 -7.25773 -7.25411 -7.24796 -7.24787 -7.24703 -7.24683 -7.24307 -7.24295 -7.24050 -7.23993 -7.23103 -7.23062 -7.23048 -7.23007 -1.06794 -0.94831 -0.90312 -0.90095 -0.85983 -0.85088 -0.84742 -0.84253 -0.78991 -0.76897 -0.76768 -0.74596 -0.70571 -0.64132 -0.63510 -0.62286 -0.61159 -0.58890 -0.55313 -0.53199 -0.52473 -0.49648 -0.48925 -0.48390 -0.47513 -0.47173 -0.46762 -0.44951 -0.44824 -0.43956 -0.43756 -0.40890 -0.40541 -0.40451 -0.38877 -0.37645 -0.37109 -0.36603 -0.36422 -0.35459 -0.35237 -0.34574 -0.34267 -0.33262 -0.32706 -0.32386 -0.32324 -0.31770 -0.31001 -0.27526 -0.27147 -0.26398 -0.25155 -0.05957 -0.03830 -0.03646 -0.03259 -0.02348 -0.01972 -0.01080 0.00015 0.00558 0.00713 0.01359 0.01882 0.02573 0.03320 0.03680 0.04415 0.04673 0.05060 0.05526 0.05722 0.06349 0.06579 0.07245 0.07536 0.07775 0.08356 0.09062 0.09380 0.09458 0.09871 0.09979 0.10490 0.10545 0.11210 0.11580 0.11733 0.12214 0.12289 0.12536 0.12686 0.13096 0.13373 0.13680 0.13937 0.14392 0.14975 0.15041 0.15600 0.16109 0.16213 0.16852 0.17071 0.17241 0.17449 0.17738 0.18143 0.18659 0.18872 0.19479 0.19804 0.19972 0.20241 0.20834 0.21187 0.21475 0.21638 0.21908 0.22163 0.22653 0.22751 0.22958 0.23071 0.23677 0.23891 0.24138 0.24274 0.24891 0.24984 0.25273 0.25440 0.25806 0.26247 0.27016 0.27826 0.27997 0.28251 0.28817 0.29322 0.29948 0.30307 0.30554 0.30689 0.31111 0.31708 0.32017 0.32554 0.33130 0.33685 0.34206 0.34698 0.35252 0.35552 0.36909 0.38326 0.38924 0.39915 0.40519 0.42071 0.42677 0.43474 0.44565 0.44696 0.45089 0.45525 0.45944 0.46341 0.46624 0.47189 0.48238 0.48843 0.49131 0.49436 0.49817 0.50210 0.50922 0.51521 0.52275 0.52997 0.53352 0.53850 0.54117 0.55334 0.55964 0.57543 0.58151 0.58458 0.59009 0.59436 0.59660 0.60698 0.60841 0.61618 0.62506 0.63323 0.64916 0.65053 0.66597 0.66903 0.67043 0.67706 0.68491 0.68721 0.69169 0.69608 0.70547 0.70914 0.72172 0.72850 0.72924 0.73381 0.74220 0.74695 0.76131 0.76775 0.77444 0.78737 0.80827 0.81260 0.82114 0.83397 0.83759 0.84268 0.84461 0.84854 0.85049 0.85373 0.85471 0.85760 0.86189 0.86394 0.86677 0.86995 0.87310 0.88239 0.88620 0.88800 0.90331 0.90529 0.91310 0.93220 0.93461 0.93728 0.94071 0.94542 0.95174 0.95321 0.96621 0.97046 0.97662 0.99429 0.99998 1.00876 1.02413 1.02817 1.03296 1.04628 1.05719 1.06027 1.06331 1.07562 1.08908 1.09349 1.10876 1.11255 1.12466 1.13246 1.15809 1.16572 1.17836 1.19157 1.19385 1.20929 1.21546 1.22754 1.23268 1.26683 1.27715 1.28441 1.29576 1.30119 1.31704 1.31823 1.32917 1.33323 1.35400 1.38334 1.40333 1.42656 1.45108 1.46980 1.47986 1.50048 1.51208 1.52107 1.53328 1.54095 1.55498 1.56024 1.57632 1.58111 1.58710 1.59466 1.61396 1.62337 1.62506 1.63455 1.66125 1.67644 1.68241 1.70343 1.70786 1.72190 1.73963 1.74637 1.76786 1.78449 1.78609 1.79161 1.82226 1.83807 1.84765 1.86081 1.86773 1.87470 1.88871 1.91000 1.91679 1.92873 1.92958 1.93913 1.95326 1.96616 1.97621 1.98121 1.98790 1.99294 2.00342 2.01338 2.03911 2.05165 2.07800 2.07879 2.08622 2.09889 2.12426 2.14996 2.19605 2.19907 2.20446 2.24093 2.26190 2.26830 2.28280 2.28791 2.29690 2.30423 2.31621 2.32949 2.33616 2.35523 2.37389 2.37630 2.39436 2.41226 2.41645 2.42448 2.43720 2.43853 2.45316 2.48777 2.53258 2.53677 2.54116 2.55782 2.59052 2.60148 2.62805 2.63981 2.67109 2.67732 2.69197 2.70555 2.71526 2.73163 2.74107 2.75724 2.75782 2.76522 2.76990 2.77982 2.78879 2.80284 2.81210 2.81632 2.83839 2.84934 2.86063 2.86956 2.88552 2.92289 2.93137 2.93593 2.94081 2.95306 2.97087 2.98278 3.02940 3.05016 3.06449 3.09559 3.10117 3.10590 3.14770 3.15707 3.16951 3.19005 3.21055 3.24516 3.31361 3.36031 3.38017 3.40888 3.46429 3.47185 3.50855 3.52155 3.60964 3.62271 3.66916 3.70375 3.80693 3.81294 3.91601 3.94876 4.00290 4.00478 4.14557 4.15520 4.15779 4.16495 4.24284 4.33254 4.83963 4.84248 5.17502 5.44389 5.66608 9.77156 9.77311 9.78760 9.81482 9.92208 23.43261 23.55504 23.58084 23.74085 23.91815 23.93213 23.96384 23.97012 24.04531 24.05578 24.09406 24.09836 24.17334 24.17386 25.82689 25.83120 25.91784 25.96309 26.03206 26.07370 26.09393 26.11493 26.12060 26.21910 26.56866 26.59154 26.62408 26.70045 26.92467 49.95915 215.76282 215.76463 215.78684 215.82053 215.96184 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 29 Cl Cl Cl Cl Cl O C C C C C C C C C C C C C C H H H H H H H H H -0.372948 -0.220390 -0.022639 0.370920 0.368310 -0.260752 0.293297 -0.011652 0.778083 0.242104 -0.229649 -0.448686 -0.576795 -0.248784 -0.589135 -0.711919 -0.861960 -0.768781 0.723899 0.799786 0.168204 0.178194 0.176038 0.191466 0.289767 0.185208 0.185234 0.187292 0.186289 -0.00000 -1.9109 0.1452 -0.7670 2.0642 -165.1031 -161.2447 -142.8265 -2.4385 -2.8781 -0.4177 -8.7117 -4.8533 13.5650 -2.4385 -2.8781 -0.4177 18.8964 19.4416 1.3989 -14.4215 66.1804 -15.5812 -7.8465 -0.0748 -8.4176 -7.0593 -7363.5542 -4014.5437 -954.7500 -8.8944 -141.9063 15.8979 -20.5238 7.0561 -7.9426 -1924.3546 -1257.2072 -792.7307 15.5500 40.4341 -9.7180 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTIDUENYA ALCAMI 2024-08-22T00:00:00.000 0 Electronic spectrum Dicofol CONF1 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2915.4389751 RMSD=8.504e-10 PG=C01 [X(C14H9Cl5O1)] 0 0.3911707272 -1.8081496411 -1.9922140505 0 -1.176896635 -3.2461802132 0.0453774021 0 1.7070720413 -2.9442876661 0.3339603371 0 -5.0958728419 2.5073109324 -0.1491083528 0 4.6911261314 2.9886808756 -0.2383485728 0 0.0039568644 -1.1588832754 1.9862709675 0 -0.0155132238 -0.7656658899 0.6211781085 0 -1.3354278881 -0.0197449168 0.3358740168 0 1.1733334232 0.1810040612 0.4025459598 0 0.2075630864 -2.1050838309 -0.2229692593 0 -2.214232417 -0.2460410571 -0.724062239 0 2.2662585905 0.1576197843 1.2722578194 0 -1.6367794184 1.0080542316 1.2419593599 0 1.1742671839 1.086016383 -0.6628168529 0 -3.3681370243 0.5241597388 -0.8760639002 0 3.3461686778 1.0164959133 1.0832774967 0 -2.7813630805 1.7827403422 1.1066794841 0 2.2489848444 1.9452446895 -0.8704214127 0 -3.6385407095 1.5294983604 0.0402153426 0 3.3252563563 1.8971759612 0.0085981033 0 -2.0393414231 -1.0165015673 -1.4578074754 0 2.2831977107 -0.5261479511 2.1086196803 0 -0.9648577091 1.2110057875 2.065988326 0 0.330880335 1.1407945731 -1.3385616948 0 -0.8551014774 -1.5359942805 2.2205115333 0 -4.0403177685 0.3331722968 -1.702511336 0 4.1875252145 0.9958425643 1.7638876491 0 -2.9966691236 2.5708724975 1.816624914 0 2.2405844525 2.6434411319 -1.6973966139 Gaussian 16 22-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 81 C1[X(C14H9Cl5O)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 361.4141999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;2;3;4;5;6;21;22;23;24;25;26;27;28;29/rA:29nCl0Cl0Cl0Cl0Cl0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3912,-1.8081,-1.9922;-1.1769,-3.2462,.0454;1.7071,-2.9443,.334;-5.0959,2.5073,-.1491;4.6911,2.9887,-.2383;.004,-1.1589,1.9863;-.0155,-.7657,.6212;-1.3354,-.0197,.3359;1.1733,.181,.4025;.2076,-2.1051,-.223;-2.2142,-.246,-.7241;2.2663,.1576,1.2723;-1.6368,1.0081,1.242;1.1743,1.086,-.6628;-3.3681,.5242,-.8761;3.3462,1.0165,1.0833;-2.7814,1.7827,1.1067;2.249,1.9452,-.8704;-3.6385,1.5295,.0402;3.3253,1.8972,.0086;-2.0393,-1.0165,-1.4578;2.2832,-.5261,2.1086;-.9649,1.211,2.066;.3309,1.1408,-1.3386;-.8551,-1.536,2.2205;-4.0403,.3332,-1.7025;4.1875,.9958,1.7639;-2.9967,2.5709,1.8166;2.2406,2.6434,-1.6974; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Dicofol CONF1 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 35 35 35 35 35 16 12 12 12 12 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 34.9688527 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 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 14.2400000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 1021 A 901 A 901 1344 1021 93 93 2242.8566481466 29 29 29 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 -0.0434909949 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.945937 0.000000 2.904048 2.914051 0.000000 7.219964 6.964112 8.731171 0.000000 6.676469 8.566661 6.665751 9.799236 0.000000 4.049670 3.085173 2.969579 6.633935 6.642347 0.000000 2.842883 2.798805 2.792165 6.092272 6.081641 1.420731 0.000000 3.405808 3.243363 4.220161 4.556552 6.760156 2.411514 1.542716 0.000000 3.209889 4.170940 3.171282 6.709618 4.546280 2.381370 1.535363 2.517663 0.000000 1.803360 1.814067 1.806367 7.028945 6.785942 2.411948 1.598871 2.653632 2.559332 0.000000 3.291887 3.266334 4.876123 4.026831 7.640898 3.619330 2.629458 1.395339 3.595444 3.093902 0.000000 4.246997 4.994638 3.288605 7.857627 4.022042 2.713117 2.546143 3.725643 1.396936 3.404961 4.921690 0.000000 4.743782 4.443176 5.256121 4.018478 6.793864 2.818090 2.481926 1.402916 3.047189 3.903747 2.402384 3.994729 0.000000 3.279746 4.979703 4.185785 6.449700 4.021020 3.664269 2.548126 2.918675 1.397872 3.363198 3.641436 2.408086 3.396503 0.000000 4.562659 4.457135 6.265144 2.728814 8.451761 4.732506 3.891718 2.428278 4.730492 4.486099 1.395639 6.041196 2.778088 4.581986 0.000000 5.115592 6.301251 4.351542 8.660795 2.728575 4.088771 3.832824 4.852809 2.425419 4.615342 5.981516 1.392691 4.985481 2.787622 7.011656 0.000000 5.706365 5.384303 6.564140 2.731110 7.687749 4.145460 3.792099 2.435944 4.324464 5.081026 2.790915 5.305367 1.388708 4.389026 2.420661 6.175299 0.000000 4.335650 6.286990 5.064754 7.401564 2.729895 4.778750 3.834300 4.261965 2.426936 4.581676 4.974280 2.790515 4.521022 1.391543 5.794098 2.425557 5.407378 0.000000 5.613309 5.372786 6.976863 1.765157 8.461097 4.927709 4.328005 2.791397 5.010375 5.298299 2.401107 6.186003 2.392309 4.884061 1.386864 7.080771 1.391485 5.972023 0.000000 5.132402 6.835558 5.115091 8.444676 1.765776 4.927648 4.315869 5.050116 2.780506 5.078555 5.984656 2.396741 5.189751 2.394897 6.889798 1.389594 6.205617 1.390448 6.973568 0.000000 2.611453 2.823976 4.578472 4.844825 7.926396 4.007121 2.912212 2.169403 3.900797 2.785393 1.078229 5.231635 3.398474 3.921718 2.116072 6.292369 3.868197 5.244684 3.359111 6.278437 0.000000 4.694692 4.860843 3.054298 8.291555 4.864196 2.368599 2.748440 4.061222 2.154658 3.498229 5.322539 1.080429 4.297801 3.392589 6.476810 2.135646 5.655495 3.870870 6.600831 3.371717 5.625317 0.000000 5.236709 4.898401 5.235035 4.863368 6.360837 2.561509 2.626016 2.155311 2.898242 4.196468 3.386489 3.489949 1.082447 3.469561 3.860464 4.425890 2.132333 4.414793 3.369536 4.807157 4.305048 3.683665 0.000000 3.021120 4.840891 4.623757 5.721173 4.861779 4.055849 2.755932 2.631952 2.159255 3.434455 2.962857 3.395394 3.247829 1.082097 3.778475 3.869460 4.009658 2.131999 4.220002 3.369457 3.207195 4.298058 3.643464 0.000000 4.401627 2.785587 3.479526 6.320408 7.568310 0.966986 1.963716 2.466087 3.219880 2.724650 3.490234 3.675650 2.835625 4.393957 4.488693 5.045709 3.995636 5.595377 4.679580 5.844195 3.899016 3.298671 2.753531 4.608552 0.000000 4.930241 4.905717 6.922532 2.873001 9.243030 5.673579 4.775566 3.405289 5.624640 5.116506 2.151148 6.975168 3.860359 5.370255 1.082275 7.923871 3.402612 6.545722 2.151678 7.721767 2.425986 7.433034 4.942736 4.460054 5.387903 0.000000 6.031831 7.051600 4.870520 9.598207 2.869489 4.711108 4.698322 5.794278 3.406254 5.422494 6.979590 2.153040 5.847656 3.869981 8.017472 1.082376 7.043901 3.405714 8.031385 2.153358 7.294019 2.462064 5.165715 4.951759 5.660988 8.952790 0.000000 6.720160 6.347203 7.398680 2.876596 7.968668 4.789949 4.631293 3.415208 5.009991 6.024252 3.873280 5.815370 2.149870 5.074361 3.402586 6.571566 1.082373 5.926931 2.156870 6.609809 4.950519 6.128115 2.457575 4.803427 4.649279 4.298933 7.355008 0.000000 4.829483 7.028803 5.969402 7.499289 2.872832 5.747137 4.699763 4.900471 3.407694 5.371741 5.398322 3.872830 5.133055 2.152431 6.051752 3.406085 5.815807 1.082329 6.230913 2.154958 5.636519 4.953168 5.146824 2.456355 6.511602 6.692317 4.299494 6.307332 0.000000 C14H9Cl5O 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 0 361.4141999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;2;3;4;5;6;21;22;23;24;25;26;27;28;29/rA:29nCl0Cl0Cl0Cl0Cl0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.355,1.873,1.9608;-1.1951,3.2464,-.1344;1.6944,2.9573,-.3767;-5.078,-2.5274,.1588;4.7099,-2.9377,.3903;.0255,1.1174,-2.0041;-.0096,.7599,-.6296;-1.3283,.0124,-.3423;1.1824,-.1724,-.3705;.1932,2.1224,.1821;-2.2227,.2602,.6996;2.2868,-.1641,-1.226;-1.6106,-1.0408,-1.2251;1.1751,-1.0493,.7181;-3.3734,-.5139,.8564;3.3697,-1.0102,-1.0003;-2.7517,-1.8196,-1.0848;2.2526,-1.8953,.9624;-3.6248,-1.5447,-.0367;3.3402,-1.8626,.0968;-2.0628,1.0507,1.4151;2.3104,.4977,-2.0796;-.9263,-1.2604,-2.0346;.3231,-1.0923,1.3838;-.8328,1.4823,-2.2595;-4.0579,-.3061,1.6686;4.22,-1.0014,-1.67;-2.9522,-2.6275,-1.7766;2.2377,-2.5717,1.8072; 0.2574725 0.1599927 0.1139148 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= 901 RedAO= T EigKep= 1.01D-06 NBF= 901 NBsUse= 895 1.00D-06 EigRej= 8.61D-07 NBFU= 895 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= 1000 999 999 1000 1000 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 1 1 -2915.44197103492 -2915.50343789232 -0.061466857397 -2915.50198042570 0.001457466622 -2915.50427430829 -0.002293882590 -2915.50430756601 -0.000033257717 -2915.50431362593 -0.000006059919 -2915.50431543755 -0.000001811622 -2915.50431548730 -0.000000049757 -2915.50431549496 -0.000000007660 -2915.50431549521 -0.000000000246 -2915.50431549544 -0.000000000229 -2915.50431549532 0.000000000115 -2915.50431550 12 2.907102060223e+03 -1.138285590324e+04 3.317427811056e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11322518731 LenY= 11321475269 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. PT9492.900S 2024-08-22T03:31:43.000 -101.57546 -101.57473 -101.57114 -101.55934 -101.55886 -19.15205 -10.36934 -10.29029 -10.24379 -10.24349 -10.20485 -10.20110 -10.19111 -10.19007 -10.18995 -10.18949 -10.18907 -10.18893 -10.18892 -10.18798 -9.49070 -9.48975 -9.48623 -9.47408 -9.47361 -7.25506 -7.25407 -7.25070 -7.24541 -7.24532 -7.24455 -7.24439 -7.24090 -7.24081 -7.23780 -7.23731 -7.22942 -7.22902 -7.22895 -7.22855 -1.06382 -0.94276 -0.90005 -0.89791 -0.85685 -0.84766 -0.84389 -0.83933 -0.78709 -0.76672 -0.76565 -0.74355 -0.70277 -0.63870 -0.63292 -0.62035 -0.60945 -0.58647 -0.55043 -0.52939 -0.52141 -0.49406 -0.48628 -0.48065 -0.47274 -0.46947 -0.46560 -0.44713 -0.44593 -0.43773 -0.43552 -0.40782 -0.40421 -0.40318 -0.38658 -0.37463 -0.36938 -0.36476 -0.36266 -0.35276 -0.35154 -0.34439 -0.34154 -0.33102 -0.32589 -0.32286 -0.32213 -0.31635 -0.30838 -0.27455 -0.27084 -0.26294 -0.25051 -0.05996 -0.03853 -0.03655 -0.03301 -0.02382 -0.01997 -0.01143 -0.00174 0.00374 0.00605 0.01161 0.01817 0.02438 0.03174 0.03557 0.04220 0.04472 0.04960 0.05350 0.05623 0.06188 0.06445 0.07033 0.07342 0.07547 0.08164 0.08781 0.08972 0.09265 0.09713 0.09836 0.10184 0.10385 0.11036 0.11402 0.11539 0.11985 0.12009 0.12230 0.12459 0.12809 0.12963 0.13281 0.13589 0.13904 0.14536 0.14592 0.15186 0.15612 0.15685 0.16315 0.16653 0.16752 0.16916 0.17156 0.17639 0.18087 0.18371 0.18680 0.19274 0.19325 0.19393 0.20092 0.20188 0.20426 0.20798 0.21039 0.21546 0.21815 0.21888 0.21952 0.22146 0.22619 0.22875 0.22914 0.23467 0.23762 0.24008 0.24307 0.24626 0.25083 0.25515 0.25913 0.25987 0.26883 0.27121 0.27148 0.27641 0.27965 0.28382 0.28419 0.28562 0.29126 0.29310 0.29708 0.30007 0.30098 0.30332 0.31041 0.31144 0.31385 0.31719 0.32186 0.32347 0.33283 0.33896 0.34132 0.34493 0.34862 0.35365 0.35545 0.36142 0.36399 0.37056 0.37559 0.37785 0.38080 0.38487 0.38718 0.38992 0.39790 0.40036 0.40297 0.40662 0.40938 0.41311 0.41709 0.41921 0.42080 0.42567 0.43245 0.43630 0.43953 0.44106 0.44390 0.44822 0.45462 0.45784 0.46126 0.46540 0.46794 0.47368 0.47805 0.48019 0.48544 0.49406 0.49806 0.50082 0.50642 0.51342 0.51469 0.52982 0.53466 0.54091 0.54519 0.54929 0.55481 0.56378 0.56541 0.56863 0.57037 0.57198 0.57393 0.57626 0.58073 0.58295 0.58701 0.58837 0.59262 0.59604 0.59811 0.60356 0.60592 0.60841 0.61164 0.61768 0.62438 0.62633 0.63160 0.63457 0.63845 0.64249 0.64684 0.65315 0.65678 0.65895 0.66756 0.67061 0.67851 0.68435 0.68994 0.69903 0.70592 0.70733 0.71082 0.72113 0.73231 0.73433 0.74306 0.74787 0.75570 0.75781 0.76366 0.76742 0.77044 0.77686 0.78614 0.79144 0.79580 0.80076 0.80577 0.81241 0.82120 0.82917 0.83647 0.84130 0.85117 0.85411 0.86150 0.86382 0.87252 0.87914 0.89286 0.89687 0.90527 0.90980 0.91303 0.91974 0.93263 0.93909 0.95737 0.96312 0.96974 0.98774 0.99450 1.00186 1.00933 1.01833 1.02369 1.03013 1.03885 1.04618 1.05853 1.07063 1.08126 1.08710 1.09098 1.09498 1.10430 1.10826 1.10970 1.11400 1.11983 1.12221 1.13327 1.13843 1.14444 1.14808 1.14964 1.15660 1.16305 1.16352 1.16499 1.16968 1.17523 1.17736 1.17993 1.18158 1.18481 1.18786 1.18821 1.19805 1.19954 1.20379 1.21037 1.21652 1.21783 1.22138 1.22553 1.23356 1.24002 1.24139 1.24453 1.24754 1.25760 1.25911 1.26521 1.27203 1.27690 1.27798 1.28251 1.28477 1.28889 1.29226 1.29431 1.30255 1.30756 1.31624 1.31740 1.32044 1.32761 1.32940 1.33571 1.34003 1.34522 1.35128 1.35525 1.35645 1.36620 1.36960 1.37645 1.38395 1.39526 1.39665 1.39817 1.40291 1.40621 1.41339 1.42072 1.42459 1.43264 1.43665 1.44917 1.45314 1.46026 1.46486 1.46825 1.48192 1.49473 1.50662 1.51175 1.52564 1.52910 1.53429 1.54862 1.56251 1.56728 1.56987 1.58581 1.59657 1.60125 1.60292 1.61544 1.62269 1.63750 1.63864 1.64752 1.65590 1.66893 1.66996 1.67535 1.67768 1.68395 1.69811 1.70573 1.71833 1.72779 1.73324 1.74467 1.76146 1.77701 1.78425 1.79310 1.80260 1.82651 1.83230 1.84399 1.85144 1.86022 1.86698 1.87394 1.88650 1.90401 1.90764 1.91952 1.92594 1.94394 1.96740 1.96781 1.97662 1.98628 1.99278 1.99901 2.00758 2.01915 2.01965 2.02715 2.03652 2.04057 2.05341 2.06521 2.08112 2.09004 2.09140 2.09535 2.10197 2.10645 2.11545 2.11612 2.12149 2.12696 2.13212 2.13883 2.14675 2.16326 2.17649 2.18231 2.18814 2.19099 2.19261 2.20589 2.21676 2.22384 2.23438 2.24191 2.24849 2.25783 2.27273 2.27689 2.27983 2.28066 2.28256 2.30943 2.31818 2.32519 2.34824 2.35890 2.36141 2.36487 2.37679 2.37768 2.38581 2.39500 2.40042 2.42014 2.42228 2.42907 2.44149 2.45553 2.46335 2.47250 2.48346 2.50316 2.50827 2.51811 2.53261 2.54159 2.55112 2.55995 2.57588 2.58209 2.60526 2.61166 2.61845 2.62630 2.63715 2.64282 2.66087 2.68717 2.69001 2.70423 2.72094 2.73798 2.76069 2.76979 2.78008 2.78597 2.80797 2.81920 2.82594 2.83336 2.83565 2.83624 2.84566 2.85075 2.85660 2.87580 2.88273 2.89134 2.89646 2.90246 2.91014 2.91148 2.91292 2.91858 2.93692 2.93831 2.95189 2.95966 2.96615 2.97463 2.97799 2.99378 3.00370 3.02564 3.03957 3.05409 3.05898 3.07853 3.08388 3.10048 3.11521 3.12195 3.14840 3.15370 3.16470 3.17052 3.17929 3.19636 3.19975 3.20861 3.21688 3.22773 3.24400 3.25085 3.26399 3.27635 3.27926 3.28686 3.29852 3.29988 3.30541 3.31747 3.32403 3.34724 3.35741 3.36241 3.38659 3.39186 3.39493 3.40295 3.41193 3.42215 3.42620 3.43456 3.44150 3.45769 3.45802 3.47040 3.48579 3.50600 3.51493 3.52433 3.54675 3.55460 3.56840 3.58439 3.59515 3.60862 3.61597 3.62466 3.63686 3.64409 3.64822 3.65570 3.66438 3.69037 3.70499 3.70723 3.72515 3.72743 3.75019 3.75309 3.77398 3.78978 3.79807 3.80394 3.81381 3.82904 3.83670 3.85217 3.87303 3.89916 3.91383 3.92256 3.99225 4.01045 4.02251 4.03889 4.05686 4.07734 4.09253 4.11937 4.15535 4.15865 4.18076 4.20025 4.22237 4.23316 4.24668 4.27582 4.27868 4.28015 4.29204 4.29462 4.31206 4.32638 4.32962 4.35049 4.35811 4.36538 4.36845 4.38816 4.40330 4.41084 4.41822 4.42622 4.44353 4.45248 4.47951 4.50353 4.52943 4.53587 4.55444 4.56886 4.57561 4.59426 4.61931 4.63008 4.66202 4.69641 4.70266 4.71741 4.74196 4.80302 4.84197 4.87050 4.88809 4.90633 4.95723 4.97056 4.98878 4.99513 5.01342 5.15345 5.15458 5.16057 5.17298 5.18440 5.19513 5.19817 5.20011 5.20830 5.22303 5.23121 5.25673 5.26386 5.26464 5.27019 5.27408 5.30069 5.32050 5.32372 5.33695 5.35231 5.36529 5.37062 5.42202 5.42987 5.43433 5.45132 5.47090 5.52611 5.60533 5.61685 5.62608 5.64895 5.69240 5.70614 5.80265 5.84761 5.84974 5.86513 5.87271 5.88991 5.91464 5.94405 5.95918 6.01342 6.01873 6.03768 6.17777 6.22171 6.50459 6.59210 6.60125 7.09147 7.09315 7.12135 7.12915 7.13977 7.15239 7.15974 7.17189 7.18186 7.19763 7.20232 7.21261 7.22579 7.25459 7.27117 7.28797 7.29904 7.31878 7.32344 7.39792 7.40313 7.40816 7.42094 7.42935 7.43866 7.44843 7.45334 7.46379 7.47162 7.47255 7.49979 7.54163 7.56999 7.60007 7.61923 7.62600 7.63170 7.64292 7.66789 7.68824 7.77390 7.85684 7.85975 7.86814 7.87385 7.88038 7.89313 7.89579 7.90149 7.93127 7.95672 7.96210 7.96488 7.99684 8.08178 8.08991 8.25600 8.26986 8.28312 8.29233 8.34629 8.37077 8.42803 8.44460 8.45007 8.47892 8.62196 8.70649 8.93337 9.36903 9.38491 10.02228 10.02706 10.05363 10.09349 10.10910 14.48060 14.54467 14.55660 14.88588 15.12820 23.95981 24.00525 24.02822 24.37869 24.94690 24.96151 24.96325 24.96507 25.35791 25.36781 25.40809 25.41096 25.78628 25.79500 26.03661 26.04069 26.13318 26.25710 26.39839 26.54501 26.82892 26.84689 27.09730 27.11545 28.10230 28.11328 28.20569 28.45232 28.51503 50.28392 216.03185 216.03724 216.08079 216.13493 216.17411 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 29 Cl Cl Cl Cl Cl O C C C C C C C C C C C C C C H H H H H H H H H -0.642331 -0.788495 -0.722535 -0.342696 -0.346140 -0.691606 1.445940 0.459139 0.815816 1.130547 -0.264235 -0.290955 -0.302002 -0.373374 -0.609095 -0.768464 -0.822974 -0.683262 1.110903 1.077273 0.169017 0.170706 0.169473 0.174999 0.260175 0.164088 0.166574 0.167476 0.166038 -0.00000 -1.8162 0.2781 -0.8140 2.0096 -164.9665 -160.5516 -142.2485 -2.3778 -2.8036 -0.4210 -9.0443 -4.6294 13.6737 -2.3778 -2.8036 -0.4210 19.0636 21.8940 1.0042 -14.1388 67.9269 -15.5659 -7.4108 0.8511 -8.2622 -6.6880 -7359.5624 -3996.6573 -951.8777 -9.7724 -137.4420 16.1587 -19.3247 7.1163 -8.4047 -1925.5544 -1254.7877 -789.7429 16.4908 38.8752 -9.1829 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTIDUENYA ALCAMI 2024-08-22T00:00:00.000 0 Single Point Dicofol CONF1 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2915.5043155 RMSD=7.329e-09 Dipole=-0.7179474,-0.1225081,0.3076785 Quadrupole=-6.8011424,-3.3934392,10.1945815,1.699073,1.90689,-0.6319793 PG=C01 [X(C14H9Cl5O1)] 0 0.3911707272 -1.8081496411 -1.9922140505 0 -1.176896635 -3.2461802132 0.0453774021 0 1.7070720413 -2.9442876661 0.3339603371 0 -5.0958728419 2.5073109324 -0.1491083528 0 4.6911261314 2.9886808756 -0.2383485728 0 0.0039568644 -1.1588832754 1.9862709675 0 -0.0155132238 -0.7656658899 0.6211781085 0 -1.3354278881 -0.0197449168 0.3358740168 0 1.1733334232 0.1810040612 0.4025459598 0 0.2075630864 -2.1050838309 -0.2229692593 0 -2.214232417 -0.2460410571 -0.724062239 0 2.2662585905 0.1576197843 1.2722578194 0 -1.6367794184 1.0080542316 1.2419593599 0 1.1742671839 1.086016383 -0.6628168529 0 -3.3681370243 0.5241597388 -0.8760639002 0 3.3461686778 1.0164959133 1.0832774967 0 -2.7813630805 1.7827403422 1.1066794841 0 2.2489848444 1.9452446895 -0.8704214127 0 -3.6385407095 1.5294983604 0.0402153426 0 3.3252563563 1.8971759612 0.0085981033 0 -2.0393414231 -1.0165015673 -1.4578074754 0 2.2831977107 -0.5261479511 2.1086196803 0 -0.9648577091 1.2110057875 2.065988326 0 0.330880335 1.1407945731 -1.3385616948 0 -0.8551014774 -1.5359942805 2.2205115333 0 -4.0403177685 0.3331722968 -1.702511336 0 4.1875252145 0.9958425643 1.7638876491 0 -2.9966691236 2.5708724975 1.816624914 0 2.2405844525 2.6434411319 -1.6973966139