Gaussian 16 GINC-CIBELES2-202 VALENTIN Optimization DDT CONF1 water EM64L-G16RevC.01 19-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 28 28 89 89 512 (5D, 7F) 6-311+G(d,p) 78 78 C1[X(C14H9Cl5)] C1[X(C14H9Cl5)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 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 0 345.41479999999984 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;3;4;5;20;21;22;23;24;25;26;27;28/rA:28nCl0Cl0Cl0Cl0Cl0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.401,2.0869,-1.7642;1.5056,3.0026,.7738;-1.3909,3.068,.3483;4.8866,-2.7819,-.3008;-5.2009,-2.3905,-.0298;-.006,.697,.6702;1.2142,-.1794,.3959;-1.327,-.027,.4205;.1126,2.1126,.0214;2.2392,-.2387,1.3484;-1.9319,-.1778,-.8345;1.3334,-.9478,-.7694;-1.9421,-.619,1.5321;3.3685,-1.0312,1.1459;-3.1183,-.8972,-.9779;2.456,-1.7432,-.9918;-3.1238,-1.3471,1.4077;3.4636,-1.7724,-.0292;-3.7003,-1.4767,.1465;.0061,.9332,1.7378;2.1587,.3382,2.2639;-1.4991,.2681,-1.7203;.5465,-.9447,-1.5141;-1.4915,-.5132,2.5143;4.1548,-1.0717,1.891;-3.579,-1.0022,-1.9536;2.5405,-2.3345,-1.8963;-3.5873,-1.7992,2.2771; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/valentin/opt-b3lyp-pople.com-5097117/Gau-10686.inp" -scrdir="/temporal/valentin/opt-b3lyp-pople.com-5097117/" oldchk=/home/valentin/Almacen/Insecticides/G3/DDT/gaussian/water/CONF1/pre-opt. chk=/home/valentin/Almacen/Insecticides/G3/DDT/gaussian/water/CONF1/opt-b3lyp-p #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,29=2,38=1/1,3 2/9=110,12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,71=1,72=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 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=2,14=-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 DDT 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 35 35 35 35 35 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 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 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 14.2400000 14.2400000 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) 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 1 2 3 4 5 6 6 6 6 7 7 8 8 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 9 9 9 18 19 7 8 9 20 10 12 11 13 14 21 15 22 16 23 17 24 18 25 19 26 18 27 19 28 1.8089 1.8163 1.811 1.7658 1.7658 1.5272 1.5269 1.5617 1.0935 1.4005 1.4009 1.4013 1.4016 1.3944 1.0851 1.3949 1.082 1.3937 1.0834 1.3936 1.0858 1.3926 1.084 1.3924 1.084 1.3938 1.0839 1.3928 1.084 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 8 8 9 6 6 10 6 6 11 1 1 1 2 2 3 7 7 14 8 8 15 7 7 16 8 8 17 10 10 18 11 11 19 12 12 18 13 13 19 4 4 14 5 5 15 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 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 8 9 20 9 20 20 10 12 12 11 13 13 2 3 6 3 6 6 14 21 21 15 22 22 16 23 23 17 24 24 18 25 25 19 26 26 18 27 27 19 28 28 14 16 16 15 17 17 112.9419 112.6349 106.8841 115.3124 105.7635 102.0632 119.139 122.1498 118.701 124.8178 116.758 118.3833 107.076 108.5455 114.1592 107.6629 109.2892 109.8838 121.2 119.8043 118.9956 120.9829 121.0751 117.9392 120.9513 120.5582 118.4869 121.4687 119.6156 118.9156 118.7078 120.5937 120.6981 119.1506 120.2604 120.589 118.9498 120.4826 120.5664 118.713 120.5882 120.698 119.282 119.2327 121.4836 119.3388 119.3607 121.3003 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 9 9 20 20 7 7 9 9 20 20 7 7 7 8 8 8 20 20 20 6 6 12 12 6 6 10 10 6 6 13 13 6 6 11 11 7 7 21 21 8 8 22 22 7 7 23 23 8 8 24 24 10 10 25 25 11 11 26 26 12 12 27 27 13 13 28 28 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 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 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 10 12 10 12 10 12 11 13 11 13 11 13 1 2 3 1 2 3 1 2 3 14 21 14 21 16 23 16 23 15 22 15 22 17 24 17 24 18 25 18 25 19 26 19 26 18 27 18 27 19 28 19 28 4 16 4 16 5 17 5 17 4 14 4 14 5 15 5 15 -131.6442 47.1792 95.5498 -85.6268 -15.7465 163.0769 -82.3792 95.2488 49.1112 -133.2609 161.0571 -21.315 56.0451 -63.82 178.2482 -75.5907 164.5442 46.6123 170.3059 50.4409 -67.491 179.5982 -0.2681 0.7339 -179.1323 -179.7375 -0.4377 -0.9091 178.3906 177.6807 -2.9398 0.0882 179.4677 -177.5474 2.321 0.2392 -179.8924 -0.0692 -179.842 179.7981 0.0253 -0.3209 179.6752 -179.7194 0.2768 0.4163 -179.9725 -178.8976 0.7136 -0.3234 179.9889 179.8073 0.1196 -179.9622 -0.4457 -0.1897 179.3268 -179.9125 0.2351 0.0914 -179.7611 179.7914 0.2746 0.1806 -179.3362 -179.7703 0.0821 -0.083 179.7694 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 531 A 512 A 841 531 2023.0156915053 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 512 RedAO= T EigKep= 1.14D-06 NBF= 512 NBsUse= 508 1.00D-06 EigRej= 9.18D-07 NBFU= 508 Berny optimization. local minimum Step number 12 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00304 0.00545 0.01125 0.01523 0.01590 0.02040 0.02106 0.02123 0.02134 0.02147 0.02152 0.02159 0.02171 0.02172 0.02175 0.02176 0.02181 0.02185 0.02192 0.02209 0.02300 0.05421 0.05750 0.06243 0.08955 0.09495 0.15126 0.15978 0.15999 0.16000 0.16001 0.16019 0.16047 0.16154 0.17647 0.21843 0.21991 0.22159 0.23040 0.23143 0.23429 0.24186 0.24387 0.24725 0.24859 0.24998 0.25003 0.25161 0.25700 0.27514 0.28565 0.29008 0.29068 0.30076 0.33103 0.33636 0.34650 0.35021 0.35390 0.35485 0.35511 0.35513 0.35523 0.35695 0.36726 0.41658 0.42069 0.42204 0.42903 0.44540 0.45492 0.45755 0.46214 0.46358 0.46604 0.46810 0.47102 0.51070 -1.17148395e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 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 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 3.41259 3.42848 3.42208 3.33809 3.33828 2.88379 2.88356 2.94344 2.06247 2.64307 2.64284 2.64350 2.64429 2.63174 2.04792 2.63256 2.04084 2.63113 2.04260 2.63076 2.04892 2.62592 2.04559 2.62623 2.04562 2.62786 2.04544 2.62593 2.04560 1.98311 1.97515 1.85636 2.00392 1.84050 1.78000 2.07005 2.14317 2.06972 2.17686 2.04029 2.06578 1.87192 1.89204 1.99696 1.88150 1.90684 1.91105 2.11693 2.09165 2.07459 2.11152 2.11759 2.05403 2.11114 2.11113 2.06088 2.12026 2.08906 2.07387 2.07135 2.10389 2.10794 2.07951 2.09822 2.10546 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0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00017 -0.00018 -0.00015 -0.00016 -0.00015 -0.00016 -0.00026 -0.00030 -0.00029 -0.00034 -0.00028 -0.00033 -0.00012 -0.00011 -0.00012 -0.00008 -0.00006 -0.00008 -0.00010 -0.00009 -0.00010 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00002 -0.00004 -0.00004 0.00000 0.00001 0.00005 0.00004 0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 -0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00000 0.00002 0.00001 0.00001 0.00000 0.00002 0.00001 3.41260 3.42847 3.42205 3.33809 3.33828 2.88379 2.88356 2.94344 2.06247 2.64307 2.64284 2.64349 2.64429 2.63174 2.04792 2.63256 2.04085 2.63113 2.04260 2.63076 2.04892 2.62592 2.04559 2.62623 2.04563 2.62786 2.04544 2.62593 2.04560 1.98308 1.97513 1.85639 2.00394 1.84051 1.77999 2.07008 2.14313 2.06973 2.17687 2.04028 2.06577 1.87193 1.89205 1.99694 1.88152 1.90682 1.91104 2.11692 2.09165 2.07459 2.11152 2.11759 2.05404 2.11114 2.11111 2.06090 2.12026 2.08906 2.07387 2.07135 2.10390 2.10794 2.07951 2.09822 2.10546 2.07698 2.10113 2.10507 2.07151 2.10371 2.10794 2.08219 2.08081 2.12016 2.08249 2.08292 2.11777 -2.21801 0.89918 1.73917 -1.42683 -0.20104 2.91615 -1.33885 1.77765 0.97334 -2.19335 2.91801 -0.24867 1.02283 -1.07571 -3.13264 -1.29310 2.89154 0.83461 3.00964 0.91109 -1.14583 3.12696 -0.00839 0.00873 -3.12662 -3.13002 0.00301 -0.01283 3.12021 3.11762 -0.03440 0.00146 3.13262 -3.11340 0.02838 0.00476 -3.13665 0.00212 -3.13724 3.13753 -0.00183 -0.00506 3.13606 -3.13659 0.00453 0.00599 -3.14047 -3.12729 0.00944 -0.00717 3.14119 3.13424 -0.00058 3.14064 -0.00930 -0.00318 3.13006 -3.14080 0.00258 0.00126 -3.13854 3.13856 0.00531 0.00185 -3.13140 -3.13637 0.00343 -0.00157 3.13823 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000002 0.000997 0.000258 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.849637e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 3 4 5 6 6 6 6 7 7 8 8 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 9 9 9 18 19 7 8 9 20 10 12 11 13 14 21 15 22 16 23 17 24 18 25 19 26 18 27 19 28 1.8059 1.8143 1.8109 1.7664 1.7665 1.526 1.5259 1.5576 1.0914 1.3987 1.3985 1.3989 1.3993 1.3927 1.0837 1.3931 1.08 1.3923 1.0809 1.3921 1.0842 1.3896 1.0825 1.3897 1.0825 1.3906 1.0824 1.3896 1.0825 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 7 8 8 9 6 6 10 6 6 11 1 1 1 2 2 3 7 7 14 8 8 15 7 7 16 8 8 17 10 10 18 11 11 19 12 12 18 13 13 19 4 4 14 5 5 15 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 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 8 9 20 9 20 20 10 12 12 11 13 13 2 3 6 3 6 6 14 21 21 15 22 22 16 23 23 17 24 24 18 25 25 19 26 26 18 27 27 19 28 28 14 16 16 15 17 17 113.6237 113.1678 106.3618 114.8164 105.4527 101.9862 118.6051 122.7944 118.5861 124.7248 116.8999 118.3603 107.2533 108.4059 114.4175 107.8021 109.2538 109.495 121.2912 119.8428 118.8651 120.9811 121.3289 117.6874 120.9597 120.9589 118.0797 121.4818 119.6942 118.8239 118.6795 120.5442 120.7762 119.1469 120.2191 120.634 119.0024 120.3854 120.6117 118.6888 120.534 120.776 119.3008 119.2212 121.4763 119.318 119.3423 121.3396 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 9 9 20 20 7 7 9 9 20 20 7 7 7 8 8 8 20 20 20 6 6 12 12 6 6 10 10 6 6 13 13 6 6 11 11 7 7 21 21 8 8 22 22 7 7 23 23 8 8 24 24 10 10 25 25 11 11 26 26 12 12 27 27 13 13 28 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 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 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 10 12 10 12 10 12 11 13 11 13 11 13 1 2 3 1 2 3 1 2 3 14 21 14 21 16 23 16 23 15 22 15 22 17 24 17 24 18 25 18 25 19 26 19 26 18 27 18 27 19 28 19 28 4 16 4 16 5 17 5 17 4 14 4 14 5 15 5 -127.073 51.5293 99.6555 -81.7422 -11.5102 167.0922 -76.6961 101.869 55.7852 -125.6498 167.2059 -14.2291 58.6111 -61.6276 -179.4799 -74.0847 165.6766 47.8242 172.4455 52.2068 -65.6456 179.1618 -0.4808 0.4997 -179.1428 -179.3373 0.1732 -0.7347 178.7759 178.6289 -1.969 0.0831 179.4852 -178.3872 1.6242 0.2725 -179.7161 0.122 -179.7507 179.768 -0.1047 -0.2894 179.6841 -179.7126 0.2609 0.3429 -179.9355 -179.1814 0.5402 -0.4104 179.9779 179.5783 -0.0334 179.946 -0.533 -0.1816 179.3394 -179.9542 0.1476 0.0724 -179.8258 179.8259 0.3046 0.105 -179.4163 -179.7018 0.1963 -0.0911 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0386420383 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.915542 0.000000 2.938693 2.928262 0.000000 6.779935 6.785816 8.605182 0.000000 7.378080 8.643438 6.667404 10.098788 0.000000 2.832576 2.758936 2.764551 6.081433 6.083538 0.000000 3.234661 3.217591 4.163390 4.554686 6.798858 1.527187 0.000000 3.496670 4.162544 3.096417 6.835121 4.560318 1.526878 2.545887 0.000000 1.808904 1.816255 1.811042 6.844837 6.965196 1.561717 2.570419 2.609476 0.000000 4.298308 3.372619 5.011122 4.024519 7.866700 2.525186 1.400488 3.690995 3.436875 0.000000 3.381598 4.951575 3.496671 7.318353 4.028675 2.595799 3.378135 1.401271 3.187219 4.708136 0.000000 3.326896 4.244667 4.979672 4.026046 6.732427 2.563547 1.400903 3.056337 3.388496 2.410043 3.355459 0.000000 4.865887 5.057423 3.911350 7.393850 4.024642 2.494586 3.383266 1.401624 3.737038 4.202545 2.407365 4.016654 0.000000 5.195843 4.458744 6.331681 2.731822 8.755833 3.821022 2.434930 4.856124 4.663558 1.394381 5.722231 2.795859 5.340506 0.000000 4.680615 6.297456 4.523916 8.251605 2.732439 3.865740 4.601446 2.433450 4.527292 5.877753 1.394889 4.456829 2.785871 6.826898 0.000000 4.414653 5.152067 6.304084 2.732100 7.744205 3.844258 2.431706 4.387568 4.624450 2.790523 4.661397 1.393688 5.193915 2.430910 5.638105 0.000000 5.854667 6.383851 4.859872 8.315327 2.733017 3.800378 4.604993 2.438457 4.936178 5.476665 2.795604 4.976509 1.393607 6.505232 2.427690 6.086741 0.000000 5.223353 5.222980 6.865636 1.765784 8.686512 4.315694 2.788903 5.118402 5.130790 2.397742 5.683486 2.401133 5.743607 1.392613 6.707203 1.393767 6.755667 0.000000 5.759341 6.896326 5.101779 8.697073 1.765777 4.318194 5.088993 2.794544 5.238022 6.185048 2.403488 5.143591 2.397268 7.152965 1.392425 6.266303 1.392762 7.172120 0.000000 3.708179 2.731380 2.905053 6.463530 6.425246 1.093457 2.120839 2.105741 2.085278 2.551786 3.406815 3.403748 2.499356 3.938851 4.526259 4.540416 3.886494 4.732485 4.698599 0.000000 4.729987 3.121866 4.870368 4.873813 8.177483 2.711980 2.156237 3.960010 3.516250 1.085065 5.157443 3.396411 4.274155 2.142076 6.315259 3.875552 5.610579 3.378676 6.488874 2.294489 0.000000 2.630610 4.767253 3.482852 7.217693 4.861017 2.850905 3.469963 2.167857 3.005552 4.862990 1.082038 3.225782 3.400180 5.796254 2.128582 4.496535 3.877247 5.625961 3.372612 3.829645 5.409105 0.000000 3.045383 4.662216 4.829459 4.866619 6.109514 2.787757 2.163240 2.845110 3.448686 3.399632 2.681862 1.083412 3.946923 3.878984 3.704082 2.134597 4.708476 3.376255 4.590829 3.793811 4.303271 2.387042 0.000000 5.352327 4.936903 4.186461 7.331597 4.874070 2.659334 3.452556 2.155867 3.960141 3.918252 3.394256 4.353327 1.085824 5.075438 3.871667 5.421087 2.141142 5.710315 3.378431 2.222107 3.756563 4.306117 4.535148 0.000000 6.117873 4.986690 7.090241 2.874727 9.641504 4.683120 3.417423 5.770976 5.474968 2.158246 6.728692 3.879864 6.124224 1.084032 7.820431 3.412796 7.299859 2.157749 8.056694 4.610338 2.472124 6.841306 4.962916 5.708016 0.000000 5.041608 7.023531 5.162605 8.807138 2.873893 4.747331 5.401088 3.414471 5.218229 6.733278 2.155194 5.053372 3.869903 7.607542 1.084040 6.155889 3.409461 7.341240 2.156439 5.497647 7.246021 2.448225 4.149210 4.955692 8.636966 0.000000 4.913553 6.056843 7.048411 2.872323 7.963477 4.718215 3.414330 5.064529 5.417463 3.874438 5.077488 2.156372 5.898342 3.411637 5.910228 1.083937 6.631428 2.157326 6.622428 5.505196 4.959445 4.808598 2.460381 6.247220 4.306288 6.263091 0.000000 6.880387 7.159250 5.677474 8.911716 2.876674 4.651730 5.405315 3.420087 5.837771 6.102909 3.879611 5.849700 2.157470 7.088871 3.410114 6.870949 1.084008 7.418519 2.157863 4.546312 6.130693 4.961215 5.673743 2.470299 7.785800 4.305140 7.433306 0.000000 C14H9Cl5 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 0 345.41479999999984 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2.28997 2.30633 2.31594 2.31940 2.33384 2.34928 2.36675 2.37972 2.38823 2.40019 2.40740 2.42291 2.43556 2.44147 2.44392 2.48622 2.53268 2.53402 2.53758 2.54699 2.57816 2.58419 2.62407 2.63096 2.63851 2.66436 2.68140 2.69196 2.70940 2.73097 2.73509 2.74256 2.75001 2.75457 2.75927 2.77754 2.79841 2.80504 2.80740 2.81389 2.83686 2.85106 2.85833 2.86884 2.88048 2.91121 2.93038 2.93406 2.93988 2.94232 2.96418 2.98128 3.04842 3.06500 3.08349 3.10227 3.11715 3.12484 3.15645 3.18330 3.19524 3.23465 3.34796 3.34870 3.37571 3.44766 3.45450 3.49856 3.51062 3.59645 3.60920 3.66673 3.67681 3.80171 3.80602 3.84480 3.98759 3.99274 4.13472 4.14654 4.15133 4.15458 4.28377 4.32636 4.83293 4.83539 9.77074 9.77265 9.79026 9.81071 9.88273 23.44936 23.55841 23.56663 23.82643 23.92028 23.92300 23.95747 23.96196 24.03894 24.05071 24.08504 24.08979 24.16262 24.16588 25.82606 25.82720 25.91787 25.94263 26.02097 26.06575 26.11155 26.11396 26.12289 26.12800 26.56510 26.57233 26.59669 26.63794 26.86036 215.76171 215.76405 215.78961 215.81534 215.91302 1-A. 0.0635 -0.2095 -1.7298 1.7436 -165.8918 -161.5637 -130.6412 -0.9597 3.5646 -2.7481 -13.1929 -8.8648 22.0576 -0.9597 3.5646 -2.7481 -16.9779 16.6099 -2.0554 2.4559 55.1882 -18.9268 3.4096 -4.8150 1.9309 9.1027 -7837.6011 -3770.4799 -866.8864 -10.9711 80.0302 -2.0463 -22.4302 7.4648 -0.7062 -1943.7227 -1274.3607 -753.6007 6.6250 -20.7298 -19.2200 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 0 345.41479999999984 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4.552514 6.829496 1.526035 0.000000 3.470378 4.155507 3.083968 6.845789 4.556628 1.525914 2.554108 0.000000 1.805864 1.814272 1.810886 6.858698 6.932746 1.557602 2.573950 2.598010 0.000000 4.390270 3.412983 5.004799 4.021259 7.840195 2.515708 1.398655 3.662263 3.469260 0.000000 3.371281 4.967479 3.596404 7.257081 4.025518 2.591742 3.338704 1.398878 3.217492 4.644231 0.000000 3.325353 4.166944 4.982772 4.023363 6.857034 2.568377 1.398531 3.110084 3.367160 2.404994 3.336154 0.000000 4.812928 5.018476 3.771091 7.506100 4.021305 2.493696 3.450445 1.399296 3.677500 4.214560 2.403022 4.164780 0.000000 5.303289 4.480943 6.329352 2.730162 8.753394 3.812758 2.432920 4.836623 4.693556 1.392656 5.652112 2.791429 5.382810 0.000000 4.650990 6.301175 4.579175 8.225925 2.730623 3.860785 4.584316 2.429783 4.535319 5.820535 1.393092 4.487884 2.780912 6.770604 0.000000 4.449192 5.078983 6.309002 2.729919 7.878609 3.845219 2.428563 4.428410 4.614093 2.784277 4.626844 1.392334 5.343601 2.425415 5.655628 0.000000 5.793365 6.344539 4.725351 8.444434 2.730820 3.798011 4.667042 2.435300 4.878996 5.480066 2.791145 5.137916 1.392137 6.543346 2.423045 6.257963 0.000000 5.305866 5.192163 6.867506 1.766441 8.756367 4.311320 2.786076 5.127803 5.141848 2.393296 5.625382 2.397889 5.846291 1.389578 6.682660 1.390603 6.868335 0.000000 5.706694 6.874995 5.052046 8.760258 1.766540 4.313309 5.114299 2.790092 5.208098 6.156219 2.399581 5.254587 2.392966 7.144491 1.389743 6.377928 1.389580 7.225206 0.000000 3.705276 2.740201 2.873355 6.441480 6.409361 1.091411 2.111476 2.099300 2.079278 2.519921 3.408534 3.404693 2.473958 3.907984 4.521290 4.532039 3.863123 4.711273 4.682822 0.000000 4.834631 3.227507 4.859512 4.868104 8.091836 2.698348 2.153882 3.904508 3.565728 1.083715 5.088643 3.390751 4.217870 2.138013 6.235189 3.867933 5.541173 3.372128 6.407971 2.249807 0.000000 2.665276 4.814261 3.692095 7.073634 4.853143 2.849232 3.385811 2.166613 3.088338 4.777881 1.079968 3.098271 3.395601 5.685250 2.122535 4.354488 3.870591 5.491965 3.364995 3.843703 5.348812 0.000000 2.969705 4.557329 4.840989 4.856781 6.307759 2.803793 2.163216 2.944916 3.407329 3.395306 2.710916 1.080898 4.142769 3.871941 3.800599 2.126902 4.933208 3.367575 4.774935 3.813548 4.299962 2.252471 0.000000 5.295118 4.878972 3.976067 7.502350 4.868266 2.660165 3.553499 2.153308 3.877098 3.970497 3.389072 4.532517 1.084240 5.168214 3.865104 5.615192 2.137535 5.866809 3.372018 2.184518 3.720687 4.301770 4.743602 0.000000 6.242964 5.036871 7.084296 2.873538 9.603233 4.670392 3.413338 5.735109 5.513200 2.154881 6.648029 3.873888 6.135526 1.082481 7.743853 3.406461 7.302357 2.154539 8.017080 4.570888 2.465996 6.732347 4.954335 5.767337 0.000000 5.020871 7.037629 5.268161 8.735297 2.871618 4.740212 5.362551 3.409092 5.242491 6.659691 2.151861 5.042900 3.863403 7.524444 1.082498 6.126566 3.403569 7.276959 2.153212 5.495188 7.161035 2.439819 4.193414 4.947586 8.536446 0.000000 4.921646 5.959557 7.054111 2.869728 8.153248 4.719183 3.409031 5.119697 5.394641 3.866669 5.053704 2.152853 6.076911 3.405125 5.953023 1.082402 6.847212 2.153673 6.777552 5.499928 4.950306 4.654244 2.448703 6.468031 4.299368 6.251100 0.000000 6.808661 7.104537 5.490984 9.096438 2.874560 4.647859 5.486213 3.415069 5.762409 6.124195 3.873627 6.042935 2.154308 7.157339 3.404535 7.088673 1.082484 7.576134 2.154542 4.515737 6.062964 4.953034 5.926429 2.464888 7.814164 4.298634 7.705012 0.000000 C14H9Cl5 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 0 345.41479999999984 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;3;4;5;20;21;22;23;24;25;26;27;28/rA:28nCl0Cl0Cl0Cl0Cl0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.306,2.0844,1.8522;-1.4392,3.0323,-.6604;1.4671,3.004,-.2963;-5.0304,-2.6245,.1939;5.1529,-2.4686,.104;.0041,.6885,-.5908;-1.2524,-.1431,-.3495;1.3008,-.0752,-.3382;-.0608,2.1007,.0632;-2.2119,-.2166,-1.3645;1.8249,-.3589,.9274;-1.4724,-.8579,.8322;1.9888,-.544,-1.4629;-3.371,-.9732,-1.2108;3.0034,-1.0882,1.0685;-2.6272,-1.6159,1.0065;3.1638,-1.2806,-1.3415;-3.5653,-1.661,-.0192;3.6588,-1.5423,-.0698;.0124,.9316,-1.6547;-2.0555,.318,-2.2942;1.3377,-.0136,1.8272;-.7471,-.8443,1.6335;1.6043,-.3326,-2.4544;-4.1037,-1.0247,-2.0059;3.4007,-1.2963,2.0537;-2.7885,-2.1647,1.9254;3.6835,-1.636,-2.2221; 0.2835389 0.1526033 0.1132579 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= 514 514 514 514 514 MxSgAt= 28 MxSgA2= 28. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 512 RedAO= T EigKep= 1.19D-06 NBF= 512 NBsUse= 508 1.00D-06 EigRej= 8.85D-07 NBFU= 508 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= 515 515 515 515 515 MxSgAt= 28 MxSgA2= 28. 1 2.49762668e-02 -8.24375661e-02 -6.80543952e-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 17 17 17 17 17 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.000108753 0.000134361 0.000578261 -0.000581800 -0.000390720 -0.000214619 0.000450097 -0.000571354 0.000016417 0.000003775 -0.000002471 -0.000010186 -0.000012541 -0.000027889 -0.000002292 0.000101018 0.001367789 0.000188797 0.001156163 -0.001112500 -0.000248935 -0.001399278 -0.001038352 -0.000290773 0.000076397 -0.000645477 -0.000020771 -0.000425646 0.000040014 -0.000840422 0.000210674 0.000150737 0.001311186 0.000199474 0.000521994 0.000998042 0.000148705 0.000368263 -0.000873715 -0.000475096 -0.000712522 -0.001142176 -0.000099375 -0.000229476 0.001237085 0.000534341 0.000164683 0.001140395 -0.000188581 0.000093455 -0.001401036 -0.002050827 0.001671251 0.000335870 0.002294265 0.001418376 0.000319419 -0.000010515 -0.000727477 -0.000940793 0.000187035 -0.000704824 -0.000918322 -0.000647389 -0.000863933 0.000878795 0.001133014 -0.000130049 0.000563448 -0.000537111 -0.000051809 -0.000964175 -0.000816423 0.000081822 -0.000725142 0.000474418 0.000121494 0.000960456 -0.000130640 0.000605074 0.000893701 0.000514597 0.000469539 -0.000828512 0.002294265 0.000759503 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2840.19813083562 -2840.19819892770 -0.000068092083 -2840.19819924610 -0.000000318400 -2840.19819957419 -0.000000328087 -2840.19819959201 -0.000000017822 -2840.19819959849 -0.000000006485 -2840.19819959866 -0.000000000165 -2840.19819959866 -0.000000000003 -2840.19819959854 0.000000000121 -2840.19819959885 -0.000000000314 -2840.19819960 10 2.832343297418e+03 -1.076550148494e+04 3.069632310622e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830577221 LenY= 2830294729 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) PT34662.900S 2023-05-19T23:41:31.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Cl Cl Cl Cl Cl C C C C C C C C C C C C C C H H H H H H H H H -0.257035 -0.067380 -0.008861 0.356554 0.360754 0.188480 0.610368 0.477247 -0.008796 -0.218707 -0.817959 -1.060335 -0.464750 -0.592157 -0.654488 -0.542344 -0.473479 0.784039 0.716958 0.231348 0.175102 0.169624 0.180696 0.170514 0.186668 0.185065 0.186196 0.186679 -0.00000 -101.57568 -101.57385 -101.57314 -101.56038 -101.56028 -10.37138 -10.24460 -10.24412 -10.22644 -10.20333 -10.20237 -10.19092 -10.19064 -10.19059 -10.19033 -10.18924 -10.18901 -10.18889 -10.18852 -9.49072 -9.48865 -9.48803 -9.47497 -9.47485 -7.25580 -7.25379 -7.25317 -7.24508 -7.24499 -7.24305 -7.24287 -7.24238 -7.24229 -7.23939 -7.23927 -7.22994 -7.22982 -7.22954 -7.22943 -0.95274 -0.90188 -0.89956 -0.86125 -0.84823 -0.84560 -0.84086 -0.79866 -0.76783 -0.76557 -0.74333 -0.70806 -0.63800 -0.62746 -0.62196 -0.60763 -0.58346 -0.53225 -0.52178 -0.50695 -0.48853 -0.48515 -0.47840 -0.47266 -0.46392 -0.45596 -0.44156 -0.43602 -0.42894 -0.40780 -0.40575 -0.40273 -0.38932 -0.37401 -0.36829 -0.36504 -0.35995 -0.35330 -0.34674 -0.34083 -0.33392 -0.32724 -0.32454 -0.32318 -0.32257 -0.31426 -0.27386 -0.27115 -0.26375 -0.24881 -0.06031 -0.03710 -0.03350 -0.02666 -0.02398 -0.01490 -0.00958 0.00189 0.00641 0.00714 0.01291 0.01988 0.02346 0.03832 0.04250 0.04409 0.04592 0.04992 0.05482 0.06039 0.06448 0.06771 0.07262 0.07546 0.07645 0.08226 0.08895 0.09549 0.09744 0.09951 0.10062 0.10695 0.10866 0.11251 0.11630 0.11688 0.12041 0.12257 0.12736 0.13088 0.13158 0.13532 0.13660 0.14452 0.14510 0.15134 0.15443 0.15679 0.15729 0.16178 0.16770 0.17025 0.17209 0.17556 0.17983 0.18528 0.18886 0.19543 0.19677 0.20074 0.20345 0.20531 0.20828 0.20985 0.21480 0.21897 0.22348 0.22708 0.22761 0.22987 0.23219 0.23382 0.24274 0.24669 0.24741 0.24821 0.25554 0.25709 0.26249 0.26374 0.26721 0.27202 0.27562 0.27696 0.28067 0.28994 0.29367 0.29813 0.30145 0.30472 0.31454 0.31880 0.32033 0.32623 0.33027 0.33330 0.33867 0.35369 0.35801 0.36423 0.37182 0.37466 0.38518 0.42246 0.42868 0.43143 0.43930 0.44542 0.44843 0.45338 0.45804 0.45993 0.47474 0.47718 0.48318 0.48643 0.48863 0.49728 0.50309 0.50605 0.51051 0.51650 0.52227 0.53167 0.53666 0.53938 0.54763 0.55466 0.56347 0.56433 0.57655 0.58138 0.58584 0.58882 0.59361 0.59980 0.61335 0.62396 0.62646 0.63083 0.64835 0.65665 0.66284 0.66859 0.67467 0.67827 0.68615 0.68906 0.69482 0.69804 0.70894 0.71210 0.71529 0.71920 0.72756 0.73108 0.74665 0.74744 0.75801 0.76559 0.78062 0.78394 0.81053 0.81944 0.82303 0.83216 0.84032 0.84125 0.84470 0.84818 0.85094 0.85448 0.85512 0.86086 0.86252 0.86351 0.86904 0.87109 0.87673 0.87963 0.88434 0.89519 0.89817 0.91170 0.91348 0.93339 0.93360 0.94258 0.94594 0.95202 0.95990 0.96507 0.96997 0.97798 0.98506 0.98764 0.99722 1.00561 1.02422 1.02440 1.03691 1.04457 1.04746 1.06580 1.08177 1.09256 1.10299 1.10930 1.11898 1.12836 1.13654 1.13998 1.16584 1.17063 1.19100 1.19820 1.20859 1.23522 1.24269 1.25174 1.27507 1.28815 1.29126 1.30034 1.30862 1.33319 1.34417 1.37176 1.38787 1.41052 1.45387 1.46966 1.48466 1.50108 1.51482 1.52431 1.53123 1.54478 1.55222 1.56305 1.57463 1.58254 1.58472 1.59145 1.60944 1.61666 1.62333 1.63218 1.66122 1.69102 1.70190 1.71615 1.72413 1.73813 1.74436 1.76787 1.77673 1.78460 1.78938 1.80786 1.81446 1.85190 1.85546 1.86171 1.88571 1.89344 1.90233 1.91651 1.92578 1.93144 1.94970 1.95923 1.97084 1.97394 1.97645 1.98335 1.99274 2.01416 2.03324 2.05367 2.07504 2.07944 2.08589 2.08924 2.10585 2.16619 2.17600 2.18020 2.20240 2.25860 2.26643 2.27098 2.27182 2.28381 2.29231 2.30527 2.31921 2.32433 2.33784 2.35177 2.36523 2.38675 2.39120 2.40163 2.41000 2.42493 2.43217 2.44349 2.45326 2.48683 2.53166 2.53697 2.54188 2.54883 2.57574 2.57854 2.62643 2.63263 2.63905 2.66829 2.68623 2.69817 2.71036 2.72859 2.73650 2.74933 2.75396 2.75530 2.76060 2.78679 2.80237 2.80566 2.81285 2.81853 2.83546 2.85000 2.85778 2.86948 2.88748 2.90915 2.93352 2.93555 2.94109 2.94640 2.95722 2.98124 3.04165 3.06685 3.08298 3.10038 3.11343 3.13268 3.15796 3.18747 3.19365 3.24419 3.34718 3.35625 3.38620 3.44718 3.45653 3.50178 3.50925 3.60548 3.61924 3.66920 3.68471 3.80625 3.81074 3.85453 3.99023 3.99546 4.13733 4.14710 4.15405 4.15712 4.28810 4.32804 4.83544 4.84137 9.77066 9.77213 9.79234 9.80829 9.87978 23.45018 23.55525 23.56590 23.83155 23.92488 23.93101 23.96513 23.96544 24.04773 24.05895 24.09158 24.09730 24.17139 24.17541 25.82559 25.82699 25.91446 25.94536 26.01964 26.07508 26.10602 26.11394 26.11914 26.12223 26.56477 26.57763 26.58892 26.63360 26.84601 215.76164 215.76343 215.79223 215.81203 215.90874 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Cl Cl Cl Cl Cl C C C C C C C C C C C C C C H H H H H H H H H -0.221563 -0.076358 -0.054657 0.359617 0.361239 0.303326 0.445706 0.536191 -0.005948 -0.353628 -0.790747 -0.796524 -0.497357 -0.522524 -0.672772 -0.620887 -0.518451 0.736881 0.731477 0.227173 0.173264 0.169779 0.173534 0.170663 0.186105 0.184881 0.185407 0.186173 -0.00000 1.85427409e-02 -1.05929237e-01 -6.48353502e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0471 -0.2692 -1.6480 1.6705 -166.5037 -161.9844 -129.7424 -0.7690 2.5097 -3.2854 -13.7602 -9.2409 23.0011 -0.7690 2.5097 -3.2854 -10.9945 17.9656 -1.9277 1.1222 54.3540 -20.2440 2.7512 -5.4261 2.9169 6.7019 -7964.8163 -3690.8465 -874.3308 -8.8399 57.1456 -0.0195 -21.5812 5.2030 -4.3021 -1947.4780 -1286.6708 -745.0056 1.9867 -15.4266 -15.1566 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -2840.1981996 4.517E-9 5.466E-6 -10.0844488,-7.0044353,17.0888841,0.6545137,2.6270364,1.7888803 C01[X(C14H9Cl5)] -0.0050611 -0.1212391 0.6459122 -0.000007497 0.000000475 0.000002141 -0.000004998 -0.000001873 0.000003274 -0.000002831 -0.000007387 0.000007938 0.000003321 0.000010140 -0.000014327 0.000002860 -0.000008411 0.000006934 -0.000001390 -0.000006267 0.000004335 0.000001351 0.000003765 0.000001297 0.000002506 0.000000790 -0.000002142 -0.000007088 0.000010626 0.000006574 0.000001262 0.000002508 -0.000005669 -0.000004124 -0.000001544 0.000005728 -0.000001983 0.000004738 -0.000006192 0.000002813 -0.000005919 0.000005075 0.000003702 0.000003704 -0.000009434 -0.000000056 -0.000003330 0.000005750 -0.000001090 0.000007278 -0.000008988 0.000002818 -0.000007938 0.000004751 0.000002239 0.000005763 -0.000008488 0.000001227 -0.000007403 0.000006150 0.000001183 0.000000073 0.000001442 0.000002845 0.000000467 -0.000003108 -0.000004487 0.000001918 0.000003203 -0.000004114 0.000005220 -0.000001582 0.000004067 -0.000007551 0.000003281 0.000005382 0.000003745 -0.000010093 -0.000003527 -0.000001803 0.000005576 -0.000001606 0.000008566 -0.000008927 0.000007214 -0.000010350 0.000005503 345.41479999999984 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;3;4;5;20;21;22;23;24;25;26;27;28/rA:28nCl0Cl0Cl0Cl0Cl0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2859,2.1174,-1.7556;1.5061,2.9744,.749;-1.4081,3.0291,.459;4.9256,-2.7498,-.3316;-5.2447,-2.3361,.0234;.0007,.6706,.6607;1.2286,-.1867,.3676;-1.3214,-.0534,.4234;.0861,2.0962,.0391;2.211,-.3095,1.3556;-1.8843,-.2926,-.8347;1.4001,-.8778,-.8361;-1.993,-.5318,1.5539;3.3457,-1.0914,1.1542;-3.0846,-.9879,-.9629;2.5301,-1.6605,-1.0579;-3.1896,-1.235,1.4453;3.492,-1.7546,-.0581;-3.723,-1.4527,.1807;.0255,.8877,1.73;2.092,.206,2.3014;-1.4109,.0621,-1.7383;.6556,-.826,-1.618;-1.5785,-.3546,2.5399;4.0965,-1.1811,1.9288;-3.5118,-1.1616,-1.9422;2.6538,-2.1907,-1.9935;-3.6962,-1.5984,2.3302; Gaussian 16 GINC-CIBELES2-202 VALENTIN Optimization DDT CONF1 water EM64L-G16RevC.01 78 C1[X(C14H9Cl5)] 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 0 345.41479999999984 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;3;4;5;20;21;22;23;24;25;26;27;28/rA:28nCl0Cl0Cl0Cl0Cl0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2859,2.1174,-1.7556;1.5061,2.9744,.749;-1.4081,3.0291,.459;4.9256,-2.7498,-.3316;-5.2447,-2.3361,.0234;.0007,.6706,.6607;1.2286,-.1867,.3676;-1.3214,-.0534,.4234;.0861,2.0962,.0391;2.211,-.3095,1.3556;-1.8843,-.2926,-.8347;1.4001,-.8778,-.8361;-1.993,-.5318,1.5539;3.3457,-1.0914,1.1542;-3.0846,-.9879,-.9629;2.5301,-1.6605,-1.0579;-3.1896,-1.235,1.4453;3.492,-1.7546,-.0581;-3.723,-1.4527,.1807;.0255,.8877,1.73;2.092,.206,2.3014;-1.4109,.0621,-1.7383;.6556,-.826,-1.618;-1.5785,-.3546,2.5399;4.0965,-1.1811,1.9288;-3.5118,-1.1616,-1.9422;2.6538,-2.1907,-1.9935;-3.6962,-1.5984,2.3302; Optimization DDT 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 35 35 35 35 35 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 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 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 14.2400000 14.2400000 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: "/home/valentin/Almacen/Insecticides/G3/DDT/gaussian/water/CONF1/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 1 2 3 4 5 6 6 6 6 7 7 8 8 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 9 9 9 18 19 7 8 9 20 10 12 11 13 14 21 15 22 16 23 17 24 18 25 19 26 18 27 19 28 1.8059 1.8143 1.8109 1.7664 1.7665 1.526 1.5259 1.5576 1.0914 1.3987 1.3985 1.3989 1.3993 1.3927 1.0837 1.3931 1.08 1.3923 1.0809 1.3921 1.0842 1.3896 1.0825 1.3897 1.0825 1.3906 1.0824 1.3896 1.0825 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 7 7 7 8 8 9 6 6 10 6 6 11 1 1 1 2 2 3 7 7 14 8 8 15 7 7 16 8 8 17 10 10 18 11 11 19 12 12 18 13 13 19 4 4 14 5 5 15 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 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 8 9 20 9 20 20 10 12 12 11 13 13 2 3 6 3 6 6 14 21 21 15 22 22 16 23 23 17 24 24 18 25 25 19 26 26 18 27 27 19 28 28 14 16 16 15 17 17 113.6237 113.1678 106.3618 114.8164 105.4527 101.9862 118.6051 122.7944 118.5861 124.7248 116.8999 118.3603 107.2533 108.4059 114.4175 107.8021 109.2538 109.495 121.2912 119.8428 118.8651 120.9811 121.3289 117.6874 120.9597 120.9589 118.0797 121.4818 119.6942 118.8239 118.6795 120.5442 120.7762 119.1469 120.2191 120.634 119.0024 120.3854 120.6117 118.6888 120.534 120.776 119.3008 119.2212 121.4763 119.318 119.3423 121.3396 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 8 8 9 9 20 20 7 7 9 9 20 20 7 7 7 8 8 8 20 20 20 6 6 12 12 6 6 10 10 6 6 13 13 6 6 11 11 7 7 21 21 8 8 22 22 7 7 23 23 8 8 24 24 10 10 25 25 11 11 26 26 12 12 27 27 13 13 28 28 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 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 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 10 12 10 12 10 12 11 13 11 13 11 13 1 2 3 1 2 3 1 2 3 14 21 14 21 16 23 16 23 15 22 15 22 17 24 17 24 18 25 18 25 19 26 19 26 18 27 18 27 19 28 19 28 4 16 4 16 5 17 5 17 4 14 4 14 5 15 5 15 -127.073 51.5293 99.6555 -81.7422 -11.5102 167.0922 -76.6961 101.869 55.7852 -125.6498 167.2059 -14.2291 58.6111 -61.6276 -179.4799 -74.0847 165.6766 47.8242 172.4455 52.2068 -65.6456 179.1618 -0.4808 0.4997 -179.1428 -179.3373 0.1732 -0.7347 178.7759 178.6289 -1.969 0.0831 179.4852 -178.3872 1.6242 0.2725 -179.7161 0.122 -179.7507 179.768 -0.1047 -0.2894 179.6841 -179.7126 0.2609 0.3429 -179.9355 -179.1814 0.5402 -0.4104 179.9779 179.5783 -0.0334 179.946 -0.533 -0.1816 179.3394 -179.9542 0.1476 0.0724 -179.8258 179.8259 0.3046 0.105 -179.4163 -179.7018 0.1963 -0.0911 179.807 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00296 0.00531 0.01104 0.01487 0.01557 0.01715 0.01723 0.01738 0.01750 0.02086 0.02125 0.02217 0.02303 0.02578 0.02587 0.02641 0.02700 0.02884 0.02892 0.02929 0.02954 0.05075 0.05510 0.06172 0.07316 0.07922 0.11286 0.11314 0.11614 0.11756 0.12054 0.12194 0.12766 0.12968 0.15175 0.15184 0.15858 0.16283 0.16855 0.17797 0.17988 0.18447 0.18775 0.19472 0.19514 0.19994 0.20420 0.24065 0.24729 0.25042 0.25502 0.26856 0.28545 0.29305 0.30102 0.30988 0.33135 0.33981 0.35206 0.35755 0.35919 0.36094 0.36105 0.36222 0.36239 0.37546 0.38412 0.40825 0.41439 0.41807 0.42787 0.45823 0.46369 0.46417 0.46550 0.48666 0.50365 0.50475 Angle between quadratic step and forces= 76.08 degrees. 1 2 0.00025576 0.00000003 0.00000002 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 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 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 3.41259 3.42848 3.42208 3.33809 3.33828 2.88379 2.88356 2.94344 2.06247 2.64307 2.64284 2.64350 2.64429 2.63174 2.04792 2.63256 2.04084 2.63113 2.04260 2.63076 2.04892 2.62592 2.04559 2.62623 2.04562 2.62786 2.04544 2.62593 2.04560 1.98311 1.97515 1.85636 2.00392 1.84050 1.78000 2.07005 2.14317 2.06972 2.17686 2.04029 2.06578 1.87192 1.89204 1.99696 1.88150 1.90684 1.91105 2.11693 2.09165 2.07459 2.11152 2.11759 2.05403 2.11114 2.11113 2.06088 2.12026 2.08906 2.07387 2.07135 2.10389 2.10794 2.07951 2.09822 2.10546 2.07698 2.10112 2.10507 2.07151 2.10371 2.10794 2.08219 2.08080 2.12016 2.08249 2.08292 2.11778 -2.21784 0.89936 1.73932 -1.42667 -0.20089 2.91631 -1.33860 1.77795 0.97363 -2.19300 2.91829 -0.24834 1.02296 -1.07560 -3.13252 -1.29302 2.89160 0.83469 3.00974 0.91118 -1.14573 3.12696 -0.00839 0.00872 -3.12663 -3.13003 0.00302 -0.01282 3.12023 3.11766 -0.03437 0.00145 3.13261 -3.11344 0.02835 0.00476 -3.13664 0.00213 -3.13724 3.13754 -0.00183 -0.00505 3.13608 -3.13658 0.00455 0.00599 -3.14047 -3.12731 0.00943 -0.00716 3.14121 3.13423 -0.00058 3.14065 -0.00930 -0.00317 3.13006 -3.14079 0.00258 0.00126 -3.13855 3.13855 0.00532 0.00183 -3.13141 -3.13639 0.00343 -0.00159 3.13822 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00001 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 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0.00002 -0.00002 -0.00001 0.00000 0.00002 -0.00002 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00002 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00016 -0.00016 -0.00014 -0.00014 -0.00014 -0.00014 -0.00027 -0.00031 -0.00030 -0.00035 -0.00030 -0.00034 -0.00012 -0.00009 -0.00012 -0.00008 -0.00005 -0.00007 -0.00010 -0.00007 -0.00009 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00002 -0.00000 -0.00002 -0.00004 -0.00003 0.00000 0.00001 0.00004 0.00003 0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00002 -0.00002 -0.00002 0.00000 -0.00001 0.00002 0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00001 0.00001 0.00001 0.00000 0.00002 0.00001 0.00002 -0.00001 -0.00004 0.00000 -0.00000 -0.00001 -0.00001 0.00002 -0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00003 -0.00002 0.00003 0.00002 0.00001 -0.00001 0.00003 -0.00004 0.00001 0.00002 -0.00002 -0.00001 0.00000 0.00002 -0.00002 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00002 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00016 -0.00016 -0.00014 -0.00014 -0.00014 -0.00014 -0.00027 -0.00031 -0.00030 -0.00035 -0.00030 -0.00034 -0.00012 -0.00009 -0.00012 -0.00008 -0.00005 -0.00007 -0.00010 -0.00007 -0.00009 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00002 -0.00000 -0.00002 -0.00004 -0.00003 0.00000 0.00001 0.00004 0.00003 0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00002 -0.00002 -0.00002 0.00000 -0.00001 0.00002 0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00001 0.00001 0.00001 0.00000 0.00002 0.00001 3.41261 3.42846 3.42203 3.33809 3.33828 2.88378 2.88355 2.94346 2.06247 2.64307 2.64284 2.64349 2.64429 2.63174 2.04792 2.63256 2.04085 2.63113 2.04260 2.63076 2.04892 2.62592 2.04559 2.62623 2.04563 2.62786 2.04544 2.62593 2.04560 1.98308 1.97513 1.85639 2.00394 1.84051 1.77999 2.07008 2.14312 2.06973 2.17688 2.04027 2.06577 1.87192 1.89206 1.99694 1.88153 1.90682 1.91105 2.11692 2.09165 2.07460 2.11152 2.11759 2.05403 2.11114 2.11111 2.06090 2.12026 2.08906 2.07386 2.07135 2.10390 2.10794 2.07951 2.09822 2.10546 2.07698 2.10113 2.10507 2.07151 2.10371 2.10794 2.08219 2.08080 2.12016 2.08249 2.08292 2.11777 -2.21800 0.89920 1.73918 -1.42681 -0.20103 2.91617 -1.33887 1.77764 0.97333 -2.19335 2.91800 -0.24868 1.02283 -1.07570 -3.13263 -1.29310 2.89155 0.83462 3.00964 0.91111 -1.14582 3.12696 -0.00839 0.00872 -3.12663 -3.13003 0.00301 -0.01283 3.12021 3.11762 -0.03440 0.00146 3.13262 -3.11340 0.02838 0.00476 -3.13664 0.00213 -3.13724 3.13754 -0.00183 -0.00506 3.13606 -3.13659 0.00453 0.00599 -3.14047 -3.12729 0.00943 -0.00717 3.14119 3.13424 -0.00059 3.14064 -0.00930 -0.00318 3.13006 -3.14080 0.00258 0.00126 -3.13854 3.13856 0.00531 0.00185 -3.13140 -3.13637 0.00343 -0.00157 3.13824 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000002 0.001008 0.000256 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.022130e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 3 4 5 6 6 6 6 7 7 8 8 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 9 9 9 18 19 7 8 9 20 10 12 11 13 14 21 15 22 16 23 17 24 18 25 19 26 18 27 19 28 1.8059 1.8143 1.8109 1.7664 1.7665 1.526 1.5259 1.5576 1.0914 1.3987 1.3985 1.3989 1.3993 1.3927 1.0837 1.3931 1.08 1.3923 1.0809 1.3921 1.0842 1.3896 1.0825 1.3897 1.0825 1.3906 1.0824 1.3896 1.0825 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 7 8 8 9 6 6 10 6 6 11 1 1 1 2 2 3 7 7 14 8 8 15 7 7 16 8 8 17 10 10 18 11 11 19 12 12 18 13 13 19 4 4 14 5 5 15 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 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 8 9 20 9 20 20 10 12 12 11 13 13 2 3 6 3 6 6 14 21 21 15 22 22 16 23 23 17 24 24 18 25 25 19 26 26 18 27 27 19 28 28 14 16 16 15 17 17 113.6237 113.1678 106.3618 114.8164 105.4527 101.9862 118.6051 122.7944 118.5861 124.7248 116.8999 118.3603 107.2533 108.4059 114.4175 107.8021 109.2538 109.495 121.2912 119.8428 118.8651 120.9811 121.3289 117.6874 120.9597 120.9589 118.0797 121.4818 119.6942 118.8239 118.6795 120.5442 120.7762 119.1469 120.2191 120.634 119.0024 120.3854 120.6117 118.6888 120.534 120.776 119.3008 119.2212 121.4763 119.318 119.3423 121.3396 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 9 9 20 20 7 7 9 9 20 20 7 7 7 8 8 8 20 20 20 6 6 12 12 6 6 10 10 6 6 13 13 6 6 11 11 7 7 21 21 8 8 22 22 7 7 23 23 8 8 24 24 10 10 25 25 11 11 26 26 12 12 27 27 13 13 28 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 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 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 10 12 10 12 10 12 11 13 11 13 11 13 1 2 3 1 2 3 1 2 3 14 21 14 21 16 23 16 23 15 22 15 22 17 24 17 24 18 25 18 25 19 26 19 26 18 27 18 27 19 28 19 28 4 16 4 16 5 17 5 17 4 14 4 14 5 15 5 -127.073 51.5293 99.6555 -81.7422 -11.5102 167.0922 -76.6961 101.869 55.7852 -125.6498 167.2059 -14.2291 58.6111 -61.6276 -179.4799 -74.0847 165.6766 47.8242 172.4455 52.2068 -65.6456 179.1618 -0.4808 0.4997 -179.1428 -179.3373 0.1732 -0.7347 178.7759 178.6289 -1.969 0.0831 179.4852 -178.3872 1.6242 0.2725 -179.7161 0.122 -179.7507 179.768 -0.1047 -0.2894 179.6841 -179.7126 0.2609 0.3429 -179.9355 -179.1814 0.5402 -0.4104 179.9779 179.5783 -0.0334 179.946 -0.533 -0.1816 179.3394 -179.9542 0.1476 0.0724 -179.8258 179.8259 0.3046 0.105 -179.4163 -179.7018 0.1963 -0.0911 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 531 A 512 A 512 841 531 89 89 2023.3579929739 28 28 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0384784668 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 2.914829 0.000000 2.933526 2.929132 0.000000 6.873337 6.754722 8.610250 0.000000 7.320246 8.619785 6.610187 10.184862 0.000000 2.830690 2.753437 2.754644 6.077670 6.079500 0.000000 3.271871 3.196101 4.159634 4.552514 6.829496 1.526035 0.000000 3.470378 4.155507 3.083968 6.845789 4.556628 1.525914 2.554108 0.000000 1.805864 1.814272 1.810886 6.858698 6.932746 1.557602 2.573950 2.598010 0.000000 4.390270 3.412983 5.004799 4.021259 7.840195 2.515708 1.398655 3.662263 3.469260 0.000000 3.371281 4.967479 3.596404 7.257081 4.025518 2.591742 3.338704 1.398878 3.217492 4.644231 0.000000 3.325353 4.166944 4.982772 4.023363 6.857034 2.568377 1.398531 3.110084 3.367160 2.404994 3.336154 0.000000 4.812928 5.018476 3.771091 7.506100 4.021305 2.493696 3.450445 1.399296 3.677500 4.214560 2.403022 4.164780 0.000000 5.303289 4.480943 6.329352 2.730162 8.753394 3.812758 2.432920 4.836623 4.693556 1.392656 5.652112 2.791429 5.382810 0.000000 4.650990 6.301175 4.579175 8.225925 2.730623 3.860785 4.584316 2.429783 4.535319 5.820535 1.393092 4.487884 2.780912 6.770604 0.000000 4.449192 5.078983 6.309002 2.729919 7.878609 3.845219 2.428563 4.428410 4.614093 2.784277 4.626844 1.392334 5.343601 2.425415 5.655628 0.000000 5.793365 6.344539 4.725351 8.444434 2.730820 3.798011 4.667042 2.435300 4.878996 5.480066 2.791145 5.137916 1.392137 6.543346 2.423045 6.257963 0.000000 5.305866 5.192163 6.867506 1.766441 8.756367 4.311320 2.786076 5.127803 5.141848 2.393296 5.625382 2.397889 5.846291 1.389578 6.682660 1.390603 6.868335 0.000000 5.706694 6.874995 5.052046 8.760258 1.766540 4.313309 5.114299 2.790092 5.208098 6.156219 2.399581 5.254587 2.392966 7.144491 1.389743 6.377928 1.389580 7.225206 0.000000 3.705276 2.740201 2.873355 6.441480 6.409361 1.091411 2.111476 2.099300 2.079278 2.519921 3.408534 3.404693 2.473958 3.907984 4.521290 4.532039 3.863123 4.711273 4.682822 0.000000 4.834631 3.227507 4.859512 4.868104 8.091836 2.698348 2.153882 3.904508 3.565728 1.083715 5.088643 3.390751 4.217870 2.138013 6.235189 3.867933 5.541173 3.372128 6.407971 2.249807 0.000000 2.665276 4.814261 3.692095 7.073634 4.853143 2.849232 3.385811 2.166613 3.088338 4.777881 1.079968 3.098271 3.395601 5.685250 2.122535 4.354488 3.870591 5.491965 3.364995 3.843703 5.348812 0.000000 2.969705 4.557329 4.840989 4.856781 6.307759 2.803793 2.163216 2.944916 3.407329 3.395306 2.710916 1.080898 4.142769 3.871941 3.800599 2.126902 4.933208 3.367575 4.774935 3.813548 4.299962 2.252471 0.000000 5.295118 4.878972 3.976067 7.502350 4.868266 2.660165 3.553499 2.153308 3.877098 3.970497 3.389072 4.532517 1.084240 5.168214 3.865104 5.615192 2.137535 5.866809 3.372018 2.184518 3.720687 4.301770 4.743602 0.000000 6.242964 5.036871 7.084296 2.873538 9.603233 4.670392 3.413338 5.735109 5.513200 2.154881 6.648029 3.873888 6.135526 1.082481 7.743853 3.406461 7.302357 2.154539 8.017080 4.570888 2.465996 6.732347 4.954335 5.767337 0.000000 5.020871 7.037629 5.268161 8.735297 2.871618 4.740212 5.362551 3.409092 5.242491 6.659691 2.151861 5.042900 3.863403 7.524444 1.082498 6.126566 3.403569 7.276959 2.153212 5.495188 7.161035 2.439819 4.193414 4.947586 8.536446 0.000000 4.921646 5.959557 7.054111 2.869728 8.153248 4.719183 3.409031 5.119697 5.394641 3.866669 5.053704 2.152853 6.076911 3.405125 5.953023 1.082402 6.847212 2.153673 6.777552 5.499928 4.950306 4.654244 2.448703 6.468031 4.299368 6.251100 0.000000 6.808661 7.104537 5.490984 9.096438 2.874560 4.647859 5.486213 3.415069 5.762409 6.124195 3.873627 6.042935 2.154308 7.157339 3.404535 7.088673 1.082484 7.576134 2.154542 4.515737 6.062964 4.953034 5.926429 2.464888 7.814164 4.298634 7.705012 0.000000 C14H9Cl5 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 0 345.41479999999984 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;3;4;5;20;21;22;23;24;25;26;27;28/rA:28nCl0Cl0Cl0Cl0Cl0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.306,2.0844,1.8522;-1.4392,3.0323,-.6604;1.4671,3.004,-.2963;-5.0304,-2.6245,.1939;5.1529,-2.4686,.104;.0041,.6885,-.5908;-1.2524,-.1431,-.3495;1.3008,-.0752,-.3382;-.0608,2.1007,.0632;-2.2119,-.2166,-1.3645;1.8249,-.3589,.9274;-1.4724,-.8579,.8322;1.9888,-.544,-1.4629;-3.371,-.9732,-1.2108;3.0034,-1.0882,1.0685;-2.6272,-1.6159,1.0065;3.1638,-1.2806,-1.3415;-3.5653,-1.661,-.0192;3.6588,-1.5423,-.0698;.0124,.9316,-1.6547;-2.0555,.318,-2.2942;1.3377,-.0136,1.8272;-.7471,-.8443,1.6335;1.6043,-.3326,-2.4544;-4.1037,-1.0247,-2.0059;3.4007,-1.2963,2.0537;-2.7885,-2.1647,1.9254;3.6835,-1.636,-2.2221; 0.2835389 0.1526033 0.1132579 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 512 RedAO= T EigKep= 1.19D-06 NBF= 512 NBsUse= 508 1.00D-06 EigRej= 8.85D-07 NBFU= 508 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= 515 515 515 515 515 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -2840.19819959880 -2840.19819960 1 2.832343297194e+03 -1.076550148522e+04 3.069632311122e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830577221 LenY= 2830294729 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 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. 8604 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 2831155200 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 790000000 NMat= 84 IRICut= 210 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 4.29D-14 1.15D-09 XBig12= 2.89D+02 5.49D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 4.29D-14 1.15D-09 XBig12= 4.12D+01 8.26D-01. 84 vectors produced by pass 2 Test12= 4.29D-14 1.15D-09 XBig12= 4.08D-01 4.98D-02. 84 vectors produced by pass 3 Test12= 4.29D-14 1.15D-09 XBig12= 1.65D-03 3.51D-03. 84 vectors produced by pass 4 Test12= 4.29D-14 1.15D-09 XBig12= 7.78D-06 2.24D-04. 84 vectors produced by pass 5 Test12= 4.29D-14 1.15D-09 XBig12= 2.38D-08 1.14D-05. 49 vectors produced by pass 6 Test12= 4.29D-14 1.15D-09 XBig12= 3.72D-11 5.25D-07. 3 vectors produced by pass 7 Test12= 4.29D-14 1.15D-09 XBig12= 5.30D-14 1.67D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 556 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 320.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 378.449 -2.037 272.294 10.741 -23.078 310.168 398.458 -2.935 290.716 13.171 -29.113 359.030 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT25258.900S 2023-05-20T00:07:54.000 -101.57568 -101.57385 -101.57314 -101.56038 -101.56028 -10.37138 -10.24460 -10.24412 -10.22644 -10.20333 -10.20237 -10.19092 -10.19064 -10.19059 -10.19033 -10.18924 -10.18901 -10.18889 -10.18852 -9.49072 -9.48865 -9.48803 -9.47497 -9.47485 -7.25580 -7.25379 -7.25317 -7.24508 -7.24499 -7.24305 -7.24287 -7.24238 -7.24229 -7.23939 -7.23927 -7.22994 -7.22982 -7.22954 -7.22943 -0.95274 -0.90188 -0.89956 -0.86125 -0.84823 -0.84560 -0.84086 -0.79866 -0.76783 -0.76557 -0.74333 -0.70806 -0.63800 -0.62746 -0.62196 -0.60763 -0.58346 -0.53225 -0.52178 -0.50695 -0.48853 -0.48515 -0.47840 -0.47266 -0.46392 -0.45596 -0.44156 -0.43602 -0.42894 -0.40780 -0.40575 -0.40273 -0.38932 -0.37401 -0.36829 -0.36504 -0.35995 -0.35330 -0.34674 -0.34083 -0.33392 -0.32724 -0.32454 -0.32318 -0.32257 -0.31426 -0.27386 -0.27115 -0.26375 -0.24881 -0.06031 -0.03710 -0.03350 -0.02666 -0.02398 -0.01490 -0.00958 0.00189 0.00641 0.00714 0.01291 0.01988 0.02346 0.03832 0.04250 0.04409 0.04592 0.04992 0.05482 0.06039 0.06448 0.06771 0.07262 0.07546 0.07645 0.08226 0.08895 0.09549 0.09744 0.09951 0.10062 0.10695 0.10866 0.11251 0.11630 0.11688 0.12041 0.12257 0.12736 0.13088 0.13158 0.13532 0.13660 0.14452 0.14510 0.15134 0.15443 0.15679 0.15729 0.16178 0.16770 0.17025 0.17209 0.17556 0.17983 0.18528 0.18886 0.19543 0.19677 0.20074 0.20345 0.20531 0.20828 0.20985 0.21480 0.21897 0.22348 0.22708 0.22761 0.22987 0.23219 0.23382 0.24274 0.24669 0.24741 0.24821 0.25554 0.25709 0.26249 0.26374 0.26721 0.27202 0.27562 0.27696 0.28067 0.28994 0.29367 0.29813 0.30145 0.30472 0.31454 0.31880 0.32033 0.32623 0.33027 0.33330 0.33867 0.35369 0.35801 0.36423 0.37182 0.37466 0.38518 0.42246 0.42868 0.43143 0.43930 0.44542 0.44843 0.45338 0.45804 0.45993 0.47474 0.47718 0.48318 0.48643 0.48863 0.49728 0.50309 0.50605 0.51051 0.51650 0.52227 0.53167 0.53666 0.53938 0.54763 0.55466 0.56347 0.56433 0.57655 0.58138 0.58584 0.58882 0.59361 0.59980 0.61335 0.62396 0.62646 0.63083 0.64835 0.65665 0.66284 0.66859 0.67467 0.67827 0.68615 0.68906 0.69482 0.69804 0.70894 0.71210 0.71529 0.71920 0.72756 0.73108 0.74665 0.74744 0.75801 0.76559 0.78062 0.78394 0.81053 0.81944 0.82303 0.83216 0.84032 0.84125 0.84470 0.84818 0.85094 0.85448 0.85512 0.86086 0.86252 0.86351 0.86904 0.87109 0.87673 0.87963 0.88434 0.89519 0.89817 0.91170 0.91348 0.93339 0.93360 0.94258 0.94594 0.95202 0.95990 0.96507 0.96997 0.97798 0.98506 0.98764 0.99722 1.00561 1.02422 1.02440 1.03691 1.04457 1.04746 1.06580 1.08177 1.09256 1.10299 1.10930 1.11898 1.12836 1.13654 1.13998 1.16584 1.17063 1.19100 1.19820 1.20859 1.23522 1.24269 1.25174 1.27507 1.28815 1.29126 1.30034 1.30862 1.33319 1.34417 1.37176 1.38787 1.41052 1.45387 1.46966 1.48466 1.50108 1.51482 1.52431 1.53123 1.54478 1.55222 1.56305 1.57463 1.58254 1.58472 1.59145 1.60944 1.61666 1.62333 1.63218 1.66122 1.69102 1.70190 1.71615 1.72413 1.73813 1.74436 1.76787 1.77673 1.78460 1.78938 1.80786 1.81446 1.85190 1.85546 1.86171 1.88571 1.89344 1.90233 1.91651 1.92578 1.93144 1.94970 1.95923 1.97084 1.97394 1.97645 1.98335 1.99274 2.01416 2.03324 2.05367 2.07504 2.07944 2.08589 2.08924 2.10585 2.16619 2.17600 2.18020 2.20240 2.25860 2.26643 2.27098 2.27182 2.28381 2.29231 2.30527 2.31921 2.32433 2.33784 2.35177 2.36523 2.38675 2.39120 2.40163 2.41000 2.42493 2.43217 2.44349 2.45326 2.48683 2.53166 2.53697 2.54188 2.54883 2.57574 2.57854 2.62643 2.63263 2.63905 2.66829 2.68623 2.69817 2.71036 2.72859 2.73650 2.74933 2.75396 2.75530 2.76060 2.78679 2.80237 2.80566 2.81285 2.81853 2.83546 2.85000 2.85778 2.86948 2.88748 2.90915 2.93352 2.93555 2.94109 2.94640 2.95722 2.98124 3.04165 3.06685 3.08298 3.10038 3.11343 3.13268 3.15796 3.18747 3.19365 3.24419 3.34718 3.35625 3.38620 3.44718 3.45653 3.50178 3.50925 3.60548 3.61924 3.66920 3.68471 3.80625 3.81074 3.85453 3.99023 3.99546 4.13733 4.14710 4.15405 4.15712 4.28810 4.32804 4.83544 4.84137 9.77066 9.77213 9.79234 9.80829 9.87978 23.45018 23.55525 23.56590 23.83155 23.92488 23.93101 23.96513 23.96544 24.04773 24.05895 24.09158 24.09730 24.17139 24.17541 25.82559 25.82699 25.91446 25.94536 26.01964 26.07508 26.10602 26.11394 26.11914 26.12223 26.56477 26.57763 26.58892 26.63360 26.84601 215.76164 215.76343 215.79223 215.81203 215.90874 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Cl Cl Cl Cl Cl C C C C C C C C C C C C C C H H H H H H H H H -0.221563 -0.076358 -0.054657 0.359617 0.361239 0.303326 0.445706 0.536191 -0.005948 -0.353628 -0.790747 -0.796524 -0.497357 -0.522524 -0.672772 -0.620887 -0.518451 0.736882 0.731477 0.227173 0.173264 0.169779 0.173534 0.170663 0.186105 0.184881 0.185407 0.186173 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl Cl Cl Cl Cl C C C C C C C C C C C C C C -0.221563 -0.076358 -0.054657 0.359617 0.361239 0.530499 0.445706 0.536191 -0.005948 -0.180364 -0.620968 -0.622990 -0.326694 -0.336419 -0.487891 -0.435481 -0.332278 0.736882 0.731477 -0.00000 1.85424997e-02 -1.05929163e-01 -6.48353645e-01 3.78448644e+02 -2.03749115e+00 2.72294003e+02 1.07408232e+01 -2.30778961e+01 3.10167682e+02 -5.6022 -0.0030 -0.0013 -0.0011 2.8389 11.2960 23.8058 35.7828 53.2673 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.5894 35.1217 53.2274 62.0693 67.4887 108.2124 137.4001 149.4005 191.9762 194.4058 207.8202 208.7620 282.0901 292.8268 308.2527 322.0036 339.2826 360.5248 388.1921 420.3432 424.1065 428.4037 457.3279 516.5354 532.5863 616.7316 639.8474 650.8802 669.3685 673.1151 716.9879 745.8299 753.5955 767.3921 825.6973 835.0195 837.4470 847.3563 853.1392 909.4252 966.5755 973.5688 990.8575 994.8088 1006.6268 1026.2436 1027.1084 1098.1268 1098.9384 1145.5958 1153.9183 1196.5540 1215.8094 1218.8182 1226.0480 1274.3404 1307.4970 1326.6089 1336.6401 1368.4712 1384.5061 1441.3598 1451.2554 1519.3066 1522.6708 1611.6800 1613.2697 1625.8014 1630.1103 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15 16 17 18 19 20 21 22 23 24 25 26 27 28 17 17 17 17 17 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 34.96885 34.96885 34.96885 34.96885 34.96885 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 351.91469 1.0 -4.2E-4 0.00152 4.2E-4 0.99999 -0.00352 -0.00152 0.00352 0.99999 asymmetric 1 0.01361 0.00732 0.00544 0.28354 0.15260 0.11326 498313.8 33.94 50.53 76.58 89.30 97.10 155.69 197.69 214.95 276.21 279.71 299.01 300.36 405.86 421.31 443.51 463.29 488.15 518.71 558.52 604.78 610.19 616.38 657.99 743.18 766.27 887.34 920.60 936.47 963.07 968.46 1031.59 1073.08 1084.26 1104.11 1187.99 1201.41 1204.90 1219.16 1227.48 1308.46 1390.69 1400.75 1425.62 1431.31 1448.31 1476.54 1477.78 1579.96 1581.13 1648.26 1660.23 1721.57 1749.28 1753.61 1764.01 1833.49 1881.20 1908.69 1923.13 1968.92 1992.00 2073.80 2088.03 2185.94 2190.78 2318.85 2321.14 2339.17 2345.37 4431.50 4574.18 4580.70 4606.00 4606.73 4609.35 4610.30 4633.02 4647.84 0.189798 0.207298 0.208242 0.141652 -2840.008402 -2839.990902 -2839.989958 -2840.056547 130.081 65.130 140.149 0.000 0.000 0.000 0.889 2.981 43.469 0.889 2.981 35.438 128.304 59.169 61.243 1 0.593 1.985 6.306 2 0.594 1.982 5.517 3 0.596 1.976 4.694 4 0.597 1.972 4.390 5 0.598 1.970 4.225 6 0.606 1.943 3.301 7 0.614 1.916 2.840 8 0.618 1.903 2.680 9 0.634 1.851 2.209 10 0.635 1.848 2.185 11 0.641 1.829 2.063 12 0.642 1.827 2.054 13 0.681 1.707 1.521 14 0.688 1.687 1.458 15 0.698 1.658 1.372 16 0.707 1.631 1.300 17 0.719 1.597 1.216 18 0.735 1.554 1.120 19 0.756 1.495 1.007 20 0.783 1.426 0.891 21 0.786 1.418 0.878 22 0.790 1.408 0.864 23 0.815 1.345 0.774 24 0.872 1.213 0.618 25 0.888 1.178 0.581 26 0.976 0.997 0.422 0.699064e-65 -65.155483 -150.026045 0.139741e+23 22.145322 50.991489 0.217301e-80 -80.662939 -185.733280 1 0.877990e+01 0.943490 2.172465 2 0.589314e+01 0.770346 1.773788 3 0.388251e+01 0.589113 1.356483 4 0.332615e+01 0.521942 1.201816 5 0.305698e+01 0.485293 1.117428 6 0.189339e+01 0.277241 0.638371 7 0.148091e+01 0.170528 0.392655 8 0.135745e+01 0.132724 0.305608 9 0.104177e+01 0.017773 0.040924 10 0.102783e+01 0.011921 0.027450 11 0.956542e+00 -0.019296 -0.044431 12 0.951870e+00 -0.021422 -0.049327 13 0.680807e+00 -0.166976 -0.384476 14 0.652048e+00 -0.185720 -0.427637 15 0.614055e+00 -0.211793 -0.487672 16 0.583088e+00 -0.234266 -0.539416 17 0.547534e+00 -0.261589 -0.602330 18 0.508221e+00 -0.293947 -0.676839 19 0.463077e+00 -0.334347 -0.769862 20 0.417618e+00 -0.379220 -0.873187 21 0.412718e+00 -0.384346 -0.884990 22 0.407222e+00 -0.390169 -0.898398 23 0.372737e+00 -0.428597 -0.986882 24 0.313484e+00 -0.503784 -1.160006 25 0.299563e+00 -0.523512 -1.205430 26 0.237939e+00 -0.623534 -1.435741 0.434377e+07 6.637867 15.284253 1 0.929413e+01 0.968209 2.229383 2 0.641431e+01 0.807150 1.858531 3 0.441458e+01 0.644889 1.484912 4 0.386352e+01 0.586983 1.351579 5 0.359760e+01 0.556013 1.280267 6 0.245830e+01 0.390635 0.899470 7 0.206304e+01 0.314507 0.724179 8 0.194661e+01 0.289278 0.666088 9 0.165555e+01 0.218942 0.504132 10 0.164299e+01 0.215636 0.496520 11 0.157934e+01 0.198475 0.457006 12 0.157520e+01 0.197336 0.454383 13 0.134469e+01 0.128622 0.296162 14 0.132169e+01 0.121128 0.278908 15 0.129187e+01 0.111220 0.256093 16 0.126811e+01 0.103157 0.237527 17 0.124148e+01 0.093940 0.216305 18 0.121294e+01 0.083841 0.193050 19 0.118150e+01 0.072433 0.166784 20 0.115146e+01 0.061250 0.141034 21 0.114833e+01 0.060068 0.138312 22 0.114485e+01 0.058748 0.135272 23 0.112364e+01 0.050629 0.116578 24 0.109015e+01 0.037485 0.086312 25 0.108287e+01 0.034577 0.079615 26 0.105373e+01 0.022729 0.052335 0.100000e+01 0.000000 0.000000 0.259484e+09 8.414110 19.374204 0.123978e+08 7.093345 16.333031 Optimization DDT CONF1 water ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0471 -0.2692 -1.6480 1.6705 -166.5037 -161.9844 -129.7424 -0.7690 2.5097 -3.2854 -13.7602 -9.2409 23.0011 -0.7690 2.5097 -3.2854 -10.9945 17.9656 -1.9277 1.1222 54.3540 -20.2440 2.7512 -5.4261 2.9169 6.7019 -7964.8163 -3690.8465 -874.3308 -8.8399 57.1456 -0.0195 -21.5812 5.2030 -4.3021 -1947.4780 -1286.6708 -745.0056 1.9867 -15.4266 -15.1566 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -2840.1981996 4.478E-9 5.466E-6 0.1897977 0.2072976 -2839.990902 -2839.9899578 -2840.0565473 -10.084449,-7.0044354,17.0888845,0.6545131,2.6270365,1.7888797 C01 [X(C14H9Cl5)] -0.0050608 -0.1212391 0.6459123 -0.2206943 -0.0045494 0.0903294 0.0033566 -0.2366654 0.0066725 0.0781461 -0.0198862 -1.0090918 -0.7948583 -0.3298788 -0.2710607 -0.3954279 -0.4417196 -0.1635421 -0.2798502 -0.155186 -0.3518111 -0.8740237 0.3766757 0.1879219 0.447625 -0.5055443 -0.1241068 0.1834157 -0.1028546 -0.2495395 -0.876409 0.5050992 0.1207221 0.529936 -0.4570768 -0.1048828 0.1292401 -0.1066744 -0.1656242 -0.9583065 -0.473017 -0.0826886 -0.4982044 -0.376296 -0.0439357 -0.0851953 -0.0443456 -0.1585412 0.1543541 -0.0014128 -0.0485859 0.0550659 0.3721583 -0.0511457 0.0265197 0.0371107 -0.0930446 0.0318233 -0.1975691 0.0283542 -0.2662306 -0.135027 0.0192798 -0.0383754 0.0579909 -0.0172837 0.209864 0.1758692 -0.0057868 0.1878508 -0.1528251 -0.0191386 0.0432277 0.0334746 0.0036159 1.7309146 -0.0280668 -0.0019235 -0.0433747 1.0562949 0.3028555 -0.0339837 0.2452184 1.6321217 -0.0235619 -0.0956105 -0.0158251 -0.0080127 -0.061403 0.1131499 0.1247248 0.0257587 -0.0011918 -0.0974058 0.0289487 -0.0398551 0.0479419 -0.1058599 -0.0428047 0.0563024 0.0202228 -0.0447742 -0.0575181 -0.0330779 0.0639713 -0.0733767 -0.0699156 -0.0228316 -0.0129239 0.0818901 -0.0409241 -0.0815595 0.0616836 0.0768473 0.0176793 -0.1388349 0.0305848 -0.0632268 -0.0359143 0.0438557 -0.2525915 0.1428312 0.1636803 0.1420281 -0.2466777 -0.0927837 0.104149 -0.0713946 -0.1251632 -0.3278063 -0.1124845 0.0893312 -0.123765 -0.2054564 0.0470287 0.0603932 0.0239025 -0.0250775 -0.3637459 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0.0207636 0.1211746 0.0514357 0.0201459 0.046876 0.1253146 -0.0918082 0.0178671 -0.0873091 0.0341282 0.0856082 -0.0664928 0.0671987 -0.0659552 0.1572642 0.0484698 0.0546023 0.0424722 0.0474287 379.0076392|-0.4050395|271.167658|9.6089719|21.8593338|310.7350326 -0.000007498 0.000000474 0.000002143 -0.000004996 -0.000001872 0.000003276 -0.000002833 -0.000007386 0.000007939 0.000003317 0.000010142 -0.000014328 0.000002857 -0.000008413 0.000006933 -0.000001388 -0.000006270 0.000004333 0.000001353 0.000003764 0.000001303 0.000002514 0.000000798 -0.000002141 -0.000007088 0.000010627 0.000006565 0.000001263 0.000002505 -0.000005671 -0.000004125 -0.000001547 0.000005730 -0.000001995 0.000004747 -0.000006188 0.000002814 -0.000005920 0.000005073 0.000003701 0.000003704 -0.000009434 -0.000000058 -0.000003330 0.000005751 -0.000001082 0.000007270 -0.000008989 0.000002825 -0.000007934 0.000004750 0.000002242 0.000005763 -0.000008482 0.000001223 -0.000007406 0.000006152 0.000001183 0.000000073 0.000001442 0.000002845 0.000000467 -0.000003110 -0.000004487 0.000001918 0.000003203 -0.000004115 0.000005220 -0.000001585 0.000004066 -0.000007551 0.000003279 0.000005381 0.000003745 -0.000010094 -0.000003527 -0.000001804 0.000005576 -0.000001606 0.000008565 -0.000008930 0.000007214 -0.000010350 0.000005502 345.41479999999984 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;3;4;5;20;21;22;23;24;25;26;27;28/rA:28nCl0Cl0Cl0Cl0Cl0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2859,2.1174,-1.7556;1.5061,2.9744,.749;-1.4081,3.0291,.459;4.9256,-2.7498,-.3316;-5.2447,-2.3361,.0234;.0007,.6706,.6607;1.2286,-.1867,.3676;-1.3214,-.0534,.4234;.0861,2.0962,.0391;2.211,-.3095,1.3556;-1.8843,-.2926,-.8347;1.4001,-.8778,-.8361;-1.993,-.5318,1.5539;3.3457,-1.0914,1.1542;-3.0846,-.9879,-.9629;2.5301,-1.6605,-1.0579;-3.1896,-1.235,1.4453;3.492,-1.7546,-.0581;-3.723,-1.4527,.1807;.0255,.8877,1.73;2.092,.206,2.3014;-1.4109,.0621,-1.7383;.6556,-.826,-1.618;-1.5785,-.3546,2.5399;4.0965,-1.1811,1.9288;-3.5118,-1.1616,-1.9422;2.6538,-2.1907,-1.9935;-3.6962,-1.5984,2.3302; Gaussian 16 20-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(C14H9Cl5)] 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 0 345.41479999999984 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;3;4;5;20;21;22;23;24;25;26;27;28/rA:28nCl0Cl0Cl0Cl0Cl0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2859,2.1174,-1.7556;1.5061,2.9744,.749;-1.4081,3.0291,.459;4.9256,-2.7498,-.3316;-5.2447,-2.3361,.0234;.0007,.6706,.6607;1.2286,-.1867,.3676;-1.3214,-.0534,.4234;.0861,2.0962,.0391;2.211,-.3095,1.3556;-1.8843,-.2926,-.8347;1.4001,-.8778,-.8361;-1.993,-.5318,1.5539;3.3457,-1.0914,1.1542;-3.0846,-.9879,-.9629;2.5301,-1.6605,-1.0579;-3.1896,-1.235,1.4453;3.492,-1.7546,-.0581;-3.723,-1.4527,.1807;.0255,.8877,1.73;2.092,.206,2.3014;-1.4109,.0621,-1.7383;.6556,-.826,-1.618;-1.5785,-.3546,2.5399;4.0965,-1.1811,1.9288;-3.5118,-1.1616,-1.9422;2.6538,-2.1907,-1.9935;-3.6962,-1.5984,2.3302; oldchk=/home/valentin/Almacen/Insecticides/G3/DDT/gaussian/water/CONF1/opt-b3ly #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 DDT 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 35 35 35 35 35 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 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 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 14.2400000 14.2400000 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 531 A 512 A 512 841 531 89 89 2023.3579929739 28 28 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0384784668 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.914829 0.000000 2.933526 2.929132 0.000000 6.873337 6.754722 8.610250 0.000000 7.320246 8.619785 6.610187 10.184862 0.000000 2.830690 2.753437 2.754644 6.077670 6.079500 0.000000 3.271871 3.196101 4.159634 4.552514 6.829496 1.526035 0.000000 3.470378 4.155507 3.083968 6.845789 4.556628 1.525914 2.554108 0.000000 1.805864 1.814272 1.810886 6.858698 6.932746 1.557602 2.573950 2.598010 0.000000 4.390270 3.412983 5.004799 4.021259 7.840195 2.515708 1.398655 3.662263 3.469260 0.000000 3.371281 4.967479 3.596404 7.257081 4.025518 2.591742 3.338704 1.398878 3.217492 4.644231 0.000000 3.325353 4.166944 4.982772 4.023363 6.857034 2.568377 1.398531 3.110084 3.367160 2.404994 3.336154 0.000000 4.812928 5.018476 3.771091 7.506100 4.021305 2.493696 3.450445 1.399296 3.677500 4.214560 2.403022 4.164780 0.000000 5.303289 4.480943 6.329352 2.730162 8.753394 3.812758 2.432920 4.836623 4.693556 1.392656 5.652112 2.791429 5.382810 0.000000 4.650990 6.301175 4.579175 8.225925 2.730623 3.860785 4.584316 2.429783 4.535319 5.820535 1.393092 4.487884 2.780912 6.770604 0.000000 4.449192 5.078983 6.309002 2.729919 7.878609 3.845219 2.428563 4.428410 4.614093 2.784277 4.626844 1.392334 5.343601 2.425415 5.655628 0.000000 5.793365 6.344539 4.725351 8.444434 2.730820 3.798011 4.667042 2.435300 4.878996 5.480066 2.791145 5.137916 1.392137 6.543346 2.423045 6.257963 0.000000 5.305866 5.192163 6.867506 1.766441 8.756367 4.311320 2.786076 5.127803 5.141848 2.393296 5.625382 2.397889 5.846291 1.389578 6.682660 1.390603 6.868335 0.000000 5.706694 6.874995 5.052046 8.760258 1.766540 4.313309 5.114299 2.790092 5.208098 6.156219 2.399581 5.254587 2.392966 7.144491 1.389743 6.377928 1.389580 7.225206 0.000000 3.705276 2.740201 2.873355 6.441480 6.409361 1.091411 2.111476 2.099300 2.079278 2.519921 3.408534 3.404693 2.473958 3.907984 4.521290 4.532039 3.863123 4.711273 4.682822 0.000000 4.834631 3.227507 4.859512 4.868104 8.091836 2.698348 2.153882 3.904508 3.565728 1.083715 5.088643 3.390751 4.217870 2.138013 6.235189 3.867933 5.541173 3.372128 6.407971 2.249807 0.000000 2.665276 4.814261 3.692095 7.073634 4.853143 2.849232 3.385811 2.166613 3.088338 4.777881 1.079968 3.098271 3.395601 5.685250 2.122535 4.354488 3.870591 5.491965 3.364995 3.843703 5.348812 0.000000 2.969705 4.557329 4.840989 4.856781 6.307759 2.803793 2.163216 2.944916 3.407329 3.395306 2.710916 1.080898 4.142769 3.871941 3.800599 2.126902 4.933208 3.367575 4.774935 3.813548 4.299962 2.252471 0.000000 5.295118 4.878972 3.976067 7.502350 4.868266 2.660165 3.553499 2.153308 3.877098 3.970497 3.389072 4.532517 1.084240 5.168214 3.865104 5.615192 2.137535 5.866809 3.372018 2.184518 3.720687 4.301770 4.743602 0.000000 6.242964 5.036871 7.084296 2.873538 9.603233 4.670392 3.413338 5.735109 5.513200 2.154881 6.648029 3.873888 6.135526 1.082481 7.743853 3.406461 7.302357 2.154539 8.017080 4.570888 2.465996 6.732347 4.954335 5.767337 0.000000 5.020871 7.037629 5.268161 8.735297 2.871618 4.740212 5.362551 3.409092 5.242491 6.659691 2.151861 5.042900 3.863403 7.524444 1.082498 6.126566 3.403569 7.276959 2.153212 5.495188 7.161035 2.439819 4.193414 4.947586 8.536446 0.000000 4.921646 5.959557 7.054111 2.869728 8.153248 4.719183 3.409031 5.119697 5.394641 3.866669 5.053704 2.152853 6.076911 3.405125 5.953023 1.082402 6.847212 2.153673 6.777552 5.499928 4.950306 4.654244 2.448703 6.468031 4.299368 6.251100 0.000000 6.808661 7.104537 5.490984 9.096438 2.874560 4.647859 5.486213 3.415069 5.762409 6.124195 3.873627 6.042935 2.154308 7.157339 3.404535 7.088673 1.082484 7.576134 2.154542 4.515737 6.062964 4.953034 5.926429 2.464888 7.814164 4.298634 7.705012 0.000000 C14H9Cl5 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 0 345.41479999999984 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;3;4;5;20;21;22;23;24;25;26;27;28/rA:28nCl0Cl0Cl0Cl0Cl0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.306,2.0844,1.8522;-1.4392,3.0323,-.6604;1.4671,3.004,-.2963;-5.0304,-2.6245,.1939;5.1529,-2.4686,.104;.0041,.6885,-.5908;-1.2524,-.1431,-.3495;1.3008,-.0752,-.3382;-.0608,2.1007,.0632;-2.2119,-.2166,-1.3645;1.8249,-.3589,.9274;-1.4724,-.8579,.8322;1.9888,-.544,-1.4629;-3.371,-.9732,-1.2108;3.0034,-1.0882,1.0685;-2.6272,-1.6159,1.0065;3.1638,-1.2806,-1.3415;-3.5653,-1.661,-.0192;3.6588,-1.5423,-.0698;.0124,.9316,-1.6547;-2.0555,.318,-2.2942;1.3377,-.0136,1.8272;-.7471,-.8443,1.6335;1.6043,-.3326,-2.4544;-4.1037,-1.0247,-2.0059;3.4007,-1.2963,2.0537;-2.7885,-2.1647,1.9254;3.6835,-1.636,-2.2221; 0.2835389 0.1526033 0.1132579 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 512 RedAO= T EigKep= 1.19D-06 NBF= 512 NBsUse= 508 1.00D-06 EigRej= 8.85D-07 NBFU= 508 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= 515 515 515 515 515 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -2840.19819959854 -2840.19819960 1 2.832343297419e+03 -1.076550148533e+04 3.069632311005e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830577221 LenY= 2830294729 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. PT322.300S 2023-05-20T00:08:16.000 -101.57568 -101.57385 -101.57314 -101.56038 -101.56028 -10.37138 -10.24460 -10.24412 -10.22644 -10.20333 -10.20237 -10.19092 -10.19064 -10.19059 -10.19033 -10.18924 -10.18901 -10.18889 -10.18852 -9.49072 -9.48865 -9.48803 -9.47497 -9.47485 -7.25580 -7.25379 -7.25317 -7.24508 -7.24499 -7.24305 -7.24287 -7.24238 -7.24229 -7.23939 -7.23927 -7.22994 -7.22982 -7.22954 -7.22943 -0.95274 -0.90188 -0.89956 -0.86125 -0.84823 -0.84560 -0.84086 -0.79866 -0.76783 -0.76557 -0.74333 -0.70806 -0.63800 -0.62746 -0.62196 -0.60763 -0.58346 -0.53225 -0.52178 -0.50695 -0.48853 -0.48515 -0.47840 -0.47266 -0.46392 -0.45596 -0.44156 -0.43602 -0.42894 -0.40780 -0.40575 -0.40273 -0.38932 -0.37401 -0.36829 -0.36504 -0.35995 -0.35330 -0.34674 -0.34083 -0.33392 -0.32724 -0.32454 -0.32318 -0.32257 -0.31426 -0.27386 -0.27115 -0.26375 -0.24881 -0.06031 -0.03710 -0.03350 -0.02666 -0.02398 -0.01490 -0.00958 0.00189 0.00641 0.00714 0.01291 0.01988 0.02346 0.03832 0.04250 0.04409 0.04592 0.04992 0.05482 0.06039 0.06448 0.06771 0.07262 0.07546 0.07645 0.08226 0.08895 0.09549 0.09744 0.09951 0.10062 0.10695 0.10866 0.11251 0.11630 0.11688 0.12041 0.12257 0.12736 0.13088 0.13158 0.13532 0.13660 0.14452 0.14510 0.15134 0.15443 0.15679 0.15729 0.16178 0.16770 0.17025 0.17209 0.17556 0.17983 0.18528 0.18886 0.19543 0.19677 0.20074 0.20345 0.20531 0.20828 0.20985 0.21480 0.21897 0.22348 0.22708 0.22761 0.22987 0.23219 0.23382 0.24274 0.24669 0.24741 0.24821 0.25554 0.25709 0.26249 0.26374 0.26721 0.27202 0.27562 0.27696 0.28067 0.28994 0.29367 0.29813 0.30145 0.30472 0.31454 0.31880 0.32033 0.32623 0.33027 0.33330 0.33867 0.35369 0.35801 0.36423 0.37182 0.37466 0.38518 0.42246 0.42868 0.43143 0.43930 0.44542 0.44843 0.45338 0.45804 0.45993 0.47474 0.47718 0.48318 0.48643 0.48863 0.49728 0.50309 0.50605 0.51051 0.51650 0.52227 0.53167 0.53666 0.53938 0.54763 0.55466 0.56347 0.56433 0.57655 0.58138 0.58584 0.58882 0.59361 0.59980 0.61335 0.62396 0.62646 0.63083 0.64835 0.65665 0.66284 0.66859 0.67467 0.67827 0.68615 0.68906 0.69482 0.69804 0.70894 0.71210 0.71529 0.71920 0.72756 0.73108 0.74665 0.74744 0.75801 0.76559 0.78062 0.78394 0.81053 0.81944 0.82303 0.83216 0.84032 0.84125 0.84470 0.84818 0.85094 0.85448 0.85512 0.86086 0.86252 0.86351 0.86904 0.87109 0.87673 0.87963 0.88434 0.89519 0.89817 0.91170 0.91348 0.93339 0.93360 0.94258 0.94594 0.95202 0.95990 0.96507 0.96997 0.97798 0.98506 0.98764 0.99722 1.00561 1.02422 1.02440 1.03691 1.04457 1.04746 1.06580 1.08177 1.09256 1.10299 1.10930 1.11898 1.12836 1.13654 1.13998 1.16584 1.17063 1.19100 1.19820 1.20859 1.23522 1.24269 1.25174 1.27507 1.28815 1.29126 1.30034 1.30862 1.33319 1.34417 1.37176 1.38787 1.41052 1.45387 1.46966 1.48466 1.50108 1.51482 1.52431 1.53123 1.54478 1.55222 1.56305 1.57463 1.58254 1.58472 1.59145 1.60944 1.61666 1.62333 1.63218 1.66122 1.69102 1.70190 1.71615 1.72413 1.73813 1.74436 1.76787 1.77673 1.78460 1.78938 1.80786 1.81446 1.85190 1.85546 1.86171 1.88571 1.89344 1.90233 1.91651 1.92578 1.93144 1.94970 1.95923 1.97084 1.97394 1.97645 1.98335 1.99274 2.01416 2.03324 2.05367 2.07504 2.07944 2.08589 2.08924 2.10585 2.16619 2.17600 2.18020 2.20240 2.25860 2.26643 2.27098 2.27182 2.28381 2.29231 2.30527 2.31921 2.32433 2.33784 2.35177 2.36523 2.38675 2.39120 2.40163 2.41000 2.42493 2.43217 2.44349 2.45326 2.48683 2.53166 2.53697 2.54188 2.54883 2.57574 2.57854 2.62643 2.63263 2.63905 2.66829 2.68623 2.69817 2.71036 2.72859 2.73650 2.74933 2.75396 2.75530 2.76060 2.78679 2.80237 2.80566 2.81285 2.81853 2.83546 2.85000 2.85778 2.86948 2.88748 2.90915 2.93352 2.93555 2.94109 2.94640 2.95722 2.98124 3.04165 3.06685 3.08298 3.10038 3.11343 3.13268 3.15796 3.18747 3.19365 3.24419 3.34718 3.35625 3.38620 3.44718 3.45653 3.50178 3.50925 3.60548 3.61924 3.66920 3.68471 3.80625 3.81074 3.85453 3.99023 3.99546 4.13733 4.14710 4.15405 4.15712 4.28810 4.32804 4.83544 4.84137 9.77066 9.77213 9.79234 9.80829 9.87978 23.45018 23.55525 23.56590 23.83155 23.92488 23.93101 23.96513 23.96544 24.04773 24.05895 24.09158 24.09730 24.17139 24.17541 25.82559 25.82699 25.91446 25.94536 26.01964 26.07508 26.10602 26.11394 26.11914 26.12223 26.56477 26.57763 26.58892 26.63360 26.84601 215.76164 215.76343 215.79223 215.81203 215.90874 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Cl Cl Cl Cl Cl C C C C C C C C C C C C C C H H H H H H H H H -0.221563 -0.076358 -0.054657 0.359617 0.361239 0.303326 0.445706 0.536191 -0.005948 -0.353628 -0.790747 -0.796524 -0.497357 -0.522524 -0.672772 -0.620887 -0.518451 0.736881 0.731477 0.227173 0.173264 0.169779 0.173534 0.170663 0.186105 0.184881 0.185407 0.186173 0.00000 0.0471 -0.2692 -1.6479 1.6705 -166.5037 -161.9844 -129.7424 -0.7690 2.5097 -3.2854 -13.7602 -9.2409 23.0011 -0.7690 2.5097 -3.2854 -10.9945 17.9656 -1.9278 1.1222 54.3540 -20.2440 2.7512 -5.4261 2.9169 6.7019 -7964.8163 -3690.8465 -874.3308 -8.8399 57.1456 -0.0195 -21.5812 5.2030 -4.3021 -1947.4780 -1286.6708 -745.0056 1.9867 -15.4267 -15.1566 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-202 VALENTIN 2023-05-20T00:00:00.000 0 Wavefunction DDT CONF1 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2840.1981996 RMSD=3.458e-09 Dipole=-0.0050611,-0.1212392,0.645912 Quadrupole=-10.0844489,-7.0044351,17.088884,0.654514,2.6270361,1.7888806 PG=C01 [X(C14H9Cl5)] 0 0.2859495641 2.1173594359 -1.7555803286 0 1.5061006987 2.9743820604 0.749010261 0 -1.4081244428 3.0291353695 0.4589972589 0 4.9255798599 -2.7497555825 -0.3315799693 0 -5.2446840261 -2.3360918275 0.0234248318 0 0.0006889925 0.6706131807 0.6606894691 0 1.2286294155 -0.186719897 0.3675571943 0 -1.3213867227 -0.0534062148 0.4233575094 0 0.0860893664 2.0962413924 0.0390662194 0 2.2109759081 -0.3094712103 1.3555662667 0 -1.8842822551 -0.2925555004 -0.8347426851 0 1.4001314324 -0.8778314646 -0.8361206839 0 -1.9930410913 -0.5318006742 1.5538653055 0 3.3456613487 -1.0914126305 1.1541992832 0 -3.0846121917 -0.9878969606 -0.9628625629 0 2.5300681618 -1.6605411742 -1.0579347784 0 -3.1896315255 -1.2349532742 1.4452657093 0 3.4919746424 -1.7546162937 -0.0581038877 0 -3.722970396 -1.4527417184 0.1807299706 0 0.025459484 0.887741727 1.7299974418 0 2.0919650361 0.2060311987 2.3013629679 0 -1.4108927768 0.0620924163 -1.7383228711 0 0.6555956217 -0.8260363624 -1.6179932137 0 -1.5784936247 -0.3546173945 2.5399351912 0 4.0965015325 -1.1811034145 1.9287698878 0 -3.5117765692 -1.1616014938 -1.9422293907 0 2.6538235952 -2.1906765084 -1.9934750707 0 -3.6961784081 -1.5984362439 2.330173087 Gaussian 16 20-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(C14H9Cl5)] 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 0 345.41479999999984 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;3;4;5;20;21;22;23;24;25;26;27;28/rA:28nCl0Cl0Cl0Cl0Cl0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2859,2.1174,-1.7556;1.5061,2.9744,.749;-1.4081,3.0291,.459;4.9256,-2.7498,-.3316;-5.2447,-2.3361,.0234;.0007,.6706,.6607;1.2286,-.1867,.3676;-1.3214,-.0534,.4234;.0861,2.0962,.0391;2.211,-.3095,1.3556;-1.8843,-.2926,-.8347;1.4001,-.8778,-.8361;-1.993,-.5318,1.5539;3.3457,-1.0914,1.1542;-3.0846,-.9879,-.9629;2.5301,-1.6605,-1.0579;-3.1896,-1.235,1.4453;3.492,-1.7546,-.0581;-3.723,-1.4527,.1807;.0255,.8877,1.73;2.092,.206,2.3014;-1.4109,.0621,-1.7383;.6556,-.826,-1.618;-1.5785,-.3546,2.5399;4.0965,-1.1811,1.9288;-3.5118,-1.1616,-1.9422;2.6538,-2.1907,-1.9935;-3.6962,-1.5984,2.3302; oldchk=/home/valentin/Almacen/Insecticides/G3/DDT/gaussian/water/CONF1/opt-b3ly #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 DDT 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 35 35 35 35 35 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 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 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 14.2400000 14.2400000 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 531 A 512 A 512 841 531 89 89 2023.3579929739 28 28 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0384784668 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.914829 0.000000 2.933526 2.929132 0.000000 6.873337 6.754722 8.610250 0.000000 7.320246 8.619785 6.610187 10.184862 0.000000 2.830690 2.753437 2.754644 6.077670 6.079500 0.000000 3.271871 3.196101 4.159634 4.552514 6.829496 1.526035 0.000000 3.470378 4.155507 3.083968 6.845789 4.556628 1.525914 2.554108 0.000000 1.805864 1.814272 1.810886 6.858698 6.932746 1.557602 2.573950 2.598010 0.000000 4.390270 3.412983 5.004799 4.021259 7.840195 2.515708 1.398655 3.662263 3.469260 0.000000 3.371281 4.967479 3.596404 7.257081 4.025518 2.591742 3.338704 1.398878 3.217492 4.644231 0.000000 3.325353 4.166944 4.982772 4.023363 6.857034 2.568377 1.398531 3.110084 3.367160 2.404994 3.336154 0.000000 4.812928 5.018476 3.771091 7.506100 4.021305 2.493696 3.450445 1.399296 3.677500 4.214560 2.403022 4.164780 0.000000 5.303289 4.480943 6.329352 2.730162 8.753394 3.812758 2.432920 4.836623 4.693556 1.392656 5.652112 2.791429 5.382810 0.000000 4.650990 6.301175 4.579175 8.225925 2.730623 3.860785 4.584316 2.429783 4.535319 5.820535 1.393092 4.487884 2.780912 6.770604 0.000000 4.449192 5.078983 6.309002 2.729919 7.878609 3.845219 2.428563 4.428410 4.614093 2.784277 4.626844 1.392334 5.343601 2.425415 5.655628 0.000000 5.793365 6.344539 4.725351 8.444434 2.730820 3.798011 4.667042 2.435300 4.878996 5.480066 2.791145 5.137916 1.392137 6.543346 2.423045 6.257963 0.000000 5.305866 5.192163 6.867506 1.766441 8.756367 4.311320 2.786076 5.127803 5.141848 2.393296 5.625382 2.397889 5.846291 1.389578 6.682660 1.390603 6.868335 0.000000 5.706694 6.874995 5.052046 8.760258 1.766540 4.313309 5.114299 2.790092 5.208098 6.156219 2.399581 5.254587 2.392966 7.144491 1.389743 6.377928 1.389580 7.225206 0.000000 3.705276 2.740201 2.873355 6.441480 6.409361 1.091411 2.111476 2.099300 2.079278 2.519921 3.408534 3.404693 2.473958 3.907984 4.521290 4.532039 3.863123 4.711273 4.682822 0.000000 4.834631 3.227507 4.859512 4.868104 8.091836 2.698348 2.153882 3.904508 3.565728 1.083715 5.088643 3.390751 4.217870 2.138013 6.235189 3.867933 5.541173 3.372128 6.407971 2.249807 0.000000 2.665276 4.814261 3.692095 7.073634 4.853143 2.849232 3.385811 2.166613 3.088338 4.777881 1.079968 3.098271 3.395601 5.685250 2.122535 4.354488 3.870591 5.491965 3.364995 3.843703 5.348812 0.000000 2.969705 4.557329 4.840989 4.856781 6.307759 2.803793 2.163216 2.944916 3.407329 3.395306 2.710916 1.080898 4.142769 3.871941 3.800599 2.126902 4.933208 3.367575 4.774935 3.813548 4.299962 2.252471 0.000000 5.295118 4.878972 3.976067 7.502350 4.868266 2.660165 3.553499 2.153308 3.877098 3.970497 3.389072 4.532517 1.084240 5.168214 3.865104 5.615192 2.137535 5.866809 3.372018 2.184518 3.720687 4.301770 4.743602 0.000000 6.242964 5.036871 7.084296 2.873538 9.603233 4.670392 3.413338 5.735109 5.513200 2.154881 6.648029 3.873888 6.135526 1.082481 7.743853 3.406461 7.302357 2.154539 8.017080 4.570888 2.465996 6.732347 4.954335 5.767337 0.000000 5.020871 7.037629 5.268161 8.735297 2.871618 4.740212 5.362551 3.409092 5.242491 6.659691 2.151861 5.042900 3.863403 7.524444 1.082498 6.126566 3.403569 7.276959 2.153212 5.495188 7.161035 2.439819 4.193414 4.947586 8.536446 0.000000 4.921646 5.959557 7.054111 2.869728 8.153248 4.719183 3.409031 5.119697 5.394641 3.866669 5.053704 2.152853 6.076911 3.405125 5.953023 1.082402 6.847212 2.153673 6.777552 5.499928 4.950306 4.654244 2.448703 6.468031 4.299368 6.251100 0.000000 6.808661 7.104537 5.490984 9.096438 2.874560 4.647859 5.486213 3.415069 5.762409 6.124195 3.873627 6.042935 2.154308 7.157339 3.404535 7.088673 1.082484 7.576134 2.154542 4.515737 6.062964 4.953034 5.926429 2.464888 7.814164 4.298634 7.705012 0.000000 C14H9Cl5 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 0 345.41479999999984 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;3;4;5;20;21;22;23;24;25;26;27;28/rA:28nCl0Cl0Cl0Cl0Cl0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.306,2.0844,1.8522;-1.4392,3.0323,-.6604;1.4671,3.004,-.2963;-5.0304,-2.6245,.1939;5.1529,-2.4686,.104;.0041,.6885,-.5908;-1.2524,-.1431,-.3495;1.3008,-.0752,-.3382;-.0608,2.1007,.0632;-2.2119,-.2166,-1.3645;1.8249,-.3589,.9274;-1.4724,-.8579,.8322;1.9888,-.544,-1.4629;-3.371,-.9732,-1.2108;3.0034,-1.0882,1.0685;-2.6272,-1.6159,1.0065;3.1638,-1.2806,-1.3415;-3.5653,-1.661,-.0192;3.6588,-1.5423,-.0698;.0124,.9316,-1.6547;-2.0555,.318,-2.2942;1.3377,-.0136,1.8272;-.7471,-.8443,1.6335;1.6043,-.3326,-2.4544;-4.1037,-1.0247,-2.0059;3.4007,-1.2963,2.0537;-2.7885,-2.1647,1.9254;3.6835,-1.636,-2.2221; 0.2835389 0.1526033 0.1132579 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 512 RedAO= T EigKep= 1.19D-06 NBF= 512 NBsUse= 508 1.00D-06 EigRej= 8.85D-07 NBFU= 508 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= 515 515 515 515 515 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -2840.19819959853 -2840.19819960 1 2.832343297419e+03 -1.076550148533e+04 3.069632311005e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830577221 LenY= 2830294729 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 4.5268 273.89 0.1100 0.000 89 90 0.70133 -2840.03184426 2 Singlet-A 4.9246 251.76 0.0233 0.000 87 90 0.37796 87 91 -0.10667 88 90 0.40609 88 94 -0.11171 89 91 -0.21711 89 92 0.26404 89 93 -0.15639 3 Singlet-A 4.9464 250.65 0.0356 0.000 87 90 -0.24881 88 90 0.53920 89 91 0.27851 89 92 -0.17333 4 Singlet-A 5.0192 247.02 0.0168 0.000 86 90 0.45736 87 90 0.14038 88 90 -0.15382 88 91 -0.17355 88 92 0.15330 89 91 0.24113 89 94 -0.27361 5 Singlet-A 5.2149 237.75 0.0652 0.000 86 90 -0.34269 87 90 0.34331 89 91 0.48082 6 Singlet-A 5.2636 235.55 0.1126 0.000 87 90 -0.36799 87 91 -0.19580 89 91 0.15623 89 92 0.51077 7 Singlet-A 5.3732 230.74 0.0482 0.000 86 90 0.37206 86 91 0.22006 86 92 0.15855 87 93 -0.18783 88 91 0.21308 88 92 -0.10609 89 91 0.12917 89 92 0.10828 89 93 0.18740 89 94 0.32239 8 Singlet-A 5.4590 227.12 0.0301 0.000 86 92 -0.12957 88 92 0.13409 88 94 0.10454 89 92 0.16854 89 93 0.56804 89 94 -0.21433 9 Singlet-A 5.5774 222.30 0.0224 0.000 87 91 -0.10265 88 91 0.53727 88 92 -0.15717 89 94 -0.35658 10 Singlet-A 5.6429 219.72 0.0143 0.000 86 91 -0.11884 87 91 -0.21414 87 92 -0.11059 88 91 0.11713 88 92 0.43753 88 93 -0.12080 88 94 -0.21796 89 92 -0.16519 89 93 0.12106 89 94 0.18628 89 95 0.24812 PT12749.800S 2023-05-20T00:21:37.000 -101.57568 -101.57385 -101.57314 -101.56038 -101.56028 -10.37138 -10.24460 -10.24412 -10.22644 -10.20333 -10.20237 -10.19092 -10.19064 -10.19059 -10.19033 -10.18924 -10.18901 -10.18889 -10.18852 -9.49072 -9.48865 -9.48803 -9.47497 -9.47485 -7.25580 -7.25379 -7.25317 -7.24508 -7.24499 -7.24305 -7.24287 -7.24238 -7.24229 -7.23939 -7.23927 -7.22994 -7.22982 -7.22954 -7.22943 -0.95274 -0.90188 -0.89956 -0.86125 -0.84823 -0.84560 -0.84086 -0.79866 -0.76783 -0.76557 -0.74333 -0.70806 -0.63800 -0.62746 -0.62196 -0.60763 -0.58346 -0.53225 -0.52178 -0.50695 -0.48853 -0.48515 -0.47840 -0.47266 -0.46392 -0.45596 -0.44156 -0.43602 -0.42894 -0.40780 -0.40575 -0.40273 -0.38932 -0.37401 -0.36829 -0.36504 -0.35995 -0.35330 -0.34674 -0.34083 -0.33392 -0.32724 -0.32454 -0.32318 -0.32257 -0.31426 -0.27386 -0.27115 -0.26375 -0.24881 -0.06031 -0.03710 -0.03350 -0.02666 -0.02398 -0.01490 -0.00958 0.00189 0.00641 0.00714 0.01291 0.01988 0.02346 0.03832 0.04250 0.04409 0.04592 0.04992 0.05482 0.06039 0.06448 0.06771 0.07262 0.07546 0.07645 0.08226 0.08895 0.09549 0.09744 0.09951 0.10062 0.10695 0.10866 0.11251 0.11630 0.11688 0.12041 0.12257 0.12736 0.13088 0.13158 0.13532 0.13660 0.14452 0.14510 0.15134 0.15443 0.15679 0.15729 0.16178 0.16770 0.17025 0.17209 0.17556 0.17983 0.18528 0.18886 0.19543 0.19677 0.20074 0.20345 0.20531 0.20828 0.20985 0.21480 0.21897 0.22348 0.22708 0.22761 0.22987 0.23219 0.23382 0.24274 0.24669 0.24741 0.24821 0.25554 0.25709 0.26249 0.26374 0.26721 0.27202 0.27562 0.27696 0.28067 0.28994 0.29367 0.29813 0.30145 0.30472 0.31454 0.31880 0.32033 0.32623 0.33027 0.33330 0.33867 0.35369 0.35801 0.36423 0.37182 0.37466 0.38518 0.42246 0.42868 0.43143 0.43930 0.44542 0.44843 0.45338 0.45804 0.45993 0.47474 0.47718 0.48318 0.48643 0.48863 0.49728 0.50309 0.50605 0.51051 0.51650 0.52227 0.53167 0.53666 0.53938 0.54763 0.55466 0.56347 0.56433 0.57655 0.58138 0.58584 0.58882 0.59361 0.59980 0.61335 0.62396 0.62646 0.63083 0.64835 0.65665 0.66284 0.66859 0.67467 0.67827 0.68615 0.68906 0.69482 0.69804 0.70894 0.71210 0.71529 0.71920 0.72756 0.73108 0.74665 0.74744 0.75801 0.76559 0.78062 0.78394 0.81053 0.81944 0.82303 0.83216 0.84032 0.84125 0.84470 0.84818 0.85094 0.85448 0.85512 0.86086 0.86252 0.86351 0.86904 0.87109 0.87673 0.87963 0.88434 0.89519 0.89817 0.91170 0.91348 0.93339 0.93360 0.94258 0.94594 0.95202 0.95990 0.96507 0.96997 0.97798 0.98506 0.98764 0.99722 1.00561 1.02422 1.02440 1.03691 1.04457 1.04746 1.06580 1.08177 1.09256 1.10299 1.10930 1.11898 1.12836 1.13654 1.13998 1.16584 1.17063 1.19100 1.19820 1.20859 1.23522 1.24269 1.25174 1.27507 1.28815 1.29126 1.30034 1.30862 1.33319 1.34417 1.37176 1.38787 1.41052 1.45387 1.46966 1.48466 1.50108 1.51482 1.52431 1.53123 1.54478 1.55222 1.56305 1.57463 1.58254 1.58472 1.59145 1.60944 1.61666 1.62333 1.63218 1.66122 1.69102 1.70190 1.71615 1.72413 1.73813 1.74436 1.76787 1.77673 1.78460 1.78938 1.80786 1.81446 1.85190 1.85546 1.86171 1.88571 1.89344 1.90233 1.91651 1.92578 1.93144 1.94970 1.95923 1.97084 1.97394 1.97645 1.98335 1.99274 2.01416 2.03324 2.05367 2.07504 2.07944 2.08589 2.08924 2.10585 2.16619 2.17600 2.18020 2.20240 2.25860 2.26643 2.27098 2.27182 2.28381 2.29231 2.30527 2.31921 2.32433 2.33784 2.35177 2.36523 2.38675 2.39120 2.40163 2.41000 2.42493 2.43217 2.44349 2.45326 2.48683 2.53166 2.53697 2.54188 2.54883 2.57574 2.57854 2.62643 2.63263 2.63905 2.66829 2.68623 2.69817 2.71036 2.72859 2.73650 2.74933 2.75396 2.75530 2.76060 2.78679 2.80237 2.80566 2.81285 2.81853 2.83546 2.85000 2.85778 2.86948 2.88748 2.90915 2.93352 2.93555 2.94109 2.94640 2.95722 2.98124 3.04165 3.06685 3.08298 3.10038 3.11343 3.13268 3.15796 3.18747 3.19365 3.24419 3.34718 3.35625 3.38620 3.44718 3.45653 3.50178 3.50925 3.60548 3.61924 3.66920 3.68471 3.80625 3.81074 3.85453 3.99023 3.99546 4.13733 4.14710 4.15405 4.15712 4.28810 4.32804 4.83544 4.84137 9.77066 9.77213 9.79234 9.80829 9.87978 23.45018 23.55525 23.56590 23.83155 23.92488 23.93101 23.96513 23.96544 24.04773 24.05895 24.09158 24.09730 24.17139 24.17541 25.82559 25.82699 25.91446 25.94536 26.01964 26.07508 26.10602 26.11394 26.11914 26.12223 26.56477 26.57763 26.58892 26.63360 26.84601 215.76164 215.76343 215.79223 215.81203 215.90874 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Cl Cl Cl Cl Cl C C C C C C C C C C C C C C H H H H H H H H H -0.221563 -0.076358 -0.054657 0.359617 0.361239 0.303326 0.445706 0.536191 -0.005948 -0.353628 -0.790747 -0.796524 -0.497357 -0.522524 -0.672772 -0.620887 -0.518451 0.736881 0.731477 0.227173 0.173264 0.169779 0.173534 0.170663 0.186105 0.184881 0.185407 0.186173 -0.00000 0.0471 -0.2692 -1.6479 1.6705 -166.5037 -161.9844 -129.7424 -0.7690 2.5097 -3.2854 -13.7602 -9.2409 23.0011 -0.7690 2.5097 -3.2854 -10.9945 17.9656 -1.9278 1.1222 54.3540 -20.2440 2.7512 -5.4261 2.9169 6.7019 -7964.8163 -3690.8465 -874.3308 -8.8399 57.1456 -0.0195 -21.5812 5.2030 -4.3021 -1947.4780 -1286.6708 -745.0056 1.9867 -15.4267 -15.1566 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-202 VALENTIN 2023-05-20T00:00:00.000 0 Electronic spectrum DDT CONF1 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2840.1981996 RMSD=4.370e-09 PG=C01 [X(C14H9Cl5)] 0 0.2859495641 2.1173594359 -1.7555803286 0 1.5061006987 2.9743820604 0.749010261 0 -1.4081244428 3.0291353695 0.4589972589 0 4.9255798599 -2.7497555825 -0.3315799693 0 -5.2446840261 -2.3360918275 0.0234248318 0 0.0006889925 0.6706131807 0.6606894691 0 1.2286294155 -0.186719897 0.3675571943 0 -1.3213867227 -0.0534062148 0.4233575094 0 0.0860893664 2.0962413924 0.0390662194 0 2.2109759081 -0.3094712103 1.3555662667 0 -1.8842822551 -0.2925555004 -0.8347426851 0 1.4001314324 -0.8778314646 -0.8361206839 0 -1.9930410913 -0.5318006742 1.5538653055 0 3.3456613487 -1.0914126305 1.1541992832 0 -3.0846121917 -0.9878969606 -0.9628625629 0 2.5300681618 -1.6605411742 -1.0579347784 0 -3.1896315255 -1.2349532742 1.4452657093 0 3.4919746424 -1.7546162937 -0.0581038877 0 -3.722970396 -1.4527417184 0.1807299706 0 0.025459484 0.887741727 1.7299974418 0 2.0919650361 0.2060311987 2.3013629679 0 -1.4108927768 0.0620924163 -1.7383228711 0 0.6555956217 -0.8260363624 -1.6179932137 0 -1.5784936247 -0.3546173945 2.5399351912 0 4.0965015325 -1.1811034145 1.9287698878 0 -3.5117765692 -1.1616014938 -1.9422293907 0 2.6538235952 -2.1906765084 -1.9934750707 0 -3.6961784081 -1.5984362439 2.330173087 Gaussian 16 20-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(C14H9Cl5)] 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 0 345.41479999999984 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;3;4;5;20;21;22;23;24;25;26;27;28/rA:28nCl0Cl0Cl0Cl0Cl0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2859,2.1174,-1.7556;1.5061,2.9744,.749;-1.4081,3.0291,.459;4.9256,-2.7498,-.3316;-5.2447,-2.3361,.0234;.0007,.6706,.6607;1.2286,-.1867,.3676;-1.3214,-.0534,.4234;.0861,2.0962,.0391;2.211,-.3095,1.3556;-1.8843,-.2926,-.8347;1.4001,-.8778,-.8361;-1.993,-.5318,1.5539;3.3457,-1.0914,1.1542;-3.0846,-.9879,-.9629;2.5301,-1.6605,-1.0579;-3.1896,-1.235,1.4453;3.492,-1.7546,-.0581;-3.723,-1.4527,.1807;.0255,.8877,1.73;2.092,.206,2.3014;-1.4109,.0621,-1.7383;.6556,-.826,-1.618;-1.5785,-.3546,2.5399;4.0965,-1.1811,1.9288;-3.5118,-1.1616,-1.9422;2.6538,-2.1907,-1.9935;-3.6962,-1.5984,2.3302; oldchk=/home/valentin/Almacen/Insecticides/G3/DDT/gaussian/water/CONF1/opt-b3ly #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 DDT 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 35 35 35 35 35 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 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 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 14.2400000 14.2400000 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 976 A 862 A 862 1286 976 89 89 2023.3579929739 28 28 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0384784668 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.914829 0.000000 2.933526 2.929132 0.000000 6.873337 6.754722 8.610250 0.000000 7.320246 8.619785 6.610187 10.184862 0.000000 2.830690 2.753437 2.754644 6.077670 6.079500 0.000000 3.271871 3.196101 4.159634 4.552514 6.829496 1.526035 0.000000 3.470378 4.155507 3.083968 6.845789 4.556628 1.525914 2.554108 0.000000 1.805864 1.814272 1.810886 6.858698 6.932746 1.557602 2.573950 2.598010 0.000000 4.390270 3.412983 5.004799 4.021259 7.840195 2.515708 1.398655 3.662263 3.469260 0.000000 3.371281 4.967479 3.596404 7.257081 4.025518 2.591742 3.338704 1.398878 3.217492 4.644231 0.000000 3.325353 4.166944 4.982772 4.023363 6.857034 2.568377 1.398531 3.110084 3.367160 2.404994 3.336154 0.000000 4.812928 5.018476 3.771091 7.506100 4.021305 2.493696 3.450445 1.399296 3.677500 4.214560 2.403022 4.164780 0.000000 5.303289 4.480943 6.329352 2.730162 8.753394 3.812758 2.432920 4.836623 4.693556 1.392656 5.652112 2.791429 5.382810 0.000000 4.650990 6.301175 4.579175 8.225925 2.730623 3.860785 4.584316 2.429783 4.535319 5.820535 1.393092 4.487884 2.780912 6.770604 0.000000 4.449192 5.078983 6.309002 2.729919 7.878609 3.845219 2.428563 4.428410 4.614093 2.784277 4.626844 1.392334 5.343601 2.425415 5.655628 0.000000 5.793365 6.344539 4.725351 8.444434 2.730820 3.798011 4.667042 2.435300 4.878996 5.480066 2.791145 5.137916 1.392137 6.543346 2.423045 6.257963 0.000000 5.305866 5.192163 6.867506 1.766441 8.756367 4.311320 2.786076 5.127803 5.141848 2.393296 5.625382 2.397889 5.846291 1.389578 6.682660 1.390603 6.868335 0.000000 5.706694 6.874995 5.052046 8.760258 1.766540 4.313309 5.114299 2.790092 5.208098 6.156219 2.399581 5.254587 2.392966 7.144491 1.389743 6.377928 1.389580 7.225206 0.000000 3.705276 2.740201 2.873355 6.441480 6.409361 1.091411 2.111476 2.099300 2.079278 2.519921 3.408534 3.404693 2.473958 3.907984 4.521290 4.532039 3.863123 4.711273 4.682822 0.000000 4.834631 3.227507 4.859512 4.868104 8.091836 2.698348 2.153882 3.904508 3.565728 1.083715 5.088643 3.390751 4.217870 2.138013 6.235189 3.867933 5.541173 3.372128 6.407971 2.249807 0.000000 2.665276 4.814261 3.692095 7.073634 4.853143 2.849232 3.385811 2.166613 3.088338 4.777881 1.079968 3.098271 3.395601 5.685250 2.122535 4.354488 3.870591 5.491965 3.364995 3.843703 5.348812 0.000000 2.969705 4.557329 4.840989 4.856781 6.307759 2.803793 2.163216 2.944916 3.407329 3.395306 2.710916 1.080898 4.142769 3.871941 3.800599 2.126902 4.933208 3.367575 4.774935 3.813548 4.299962 2.252471 0.000000 5.295118 4.878972 3.976067 7.502350 4.868266 2.660165 3.553499 2.153308 3.877098 3.970497 3.389072 4.532517 1.084240 5.168214 3.865104 5.615192 2.137535 5.866809 3.372018 2.184518 3.720687 4.301770 4.743602 0.000000 6.242964 5.036871 7.084296 2.873538 9.603233 4.670392 3.413338 5.735109 5.513200 2.154881 6.648029 3.873888 6.135526 1.082481 7.743853 3.406461 7.302357 2.154539 8.017080 4.570888 2.465996 6.732347 4.954335 5.767337 0.000000 5.020871 7.037629 5.268161 8.735297 2.871618 4.740212 5.362551 3.409092 5.242491 6.659691 2.151861 5.042900 3.863403 7.524444 1.082498 6.126566 3.403569 7.276959 2.153212 5.495188 7.161035 2.439819 4.193414 4.947586 8.536446 0.000000 4.921646 5.959557 7.054111 2.869728 8.153248 4.719183 3.409031 5.119697 5.394641 3.866669 5.053704 2.152853 6.076911 3.405125 5.953023 1.082402 6.847212 2.153673 6.777552 5.499928 4.950306 4.654244 2.448703 6.468031 4.299368 6.251100 0.000000 6.808661 7.104537 5.490984 9.096438 2.874560 4.647859 5.486213 3.415069 5.762409 6.124195 3.873627 6.042935 2.154308 7.157339 3.404535 7.088673 1.082484 7.576134 2.154542 4.515737 6.062964 4.953034 5.926429 2.464888 7.814164 4.298634 7.705012 0.000000 C14H9Cl5 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 0 345.41479999999984 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;3;4;5;20;21;22;23;24;25;26;27;28/rA:28nCl0Cl0Cl0Cl0Cl0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.306,2.0844,1.8522;-1.4392,3.0323,-.6604;1.4671,3.004,-.2963;-5.0304,-2.6245,.1939;5.1529,-2.4686,.104;.0041,.6885,-.5908;-1.2524,-.1431,-.3495;1.3008,-.0752,-.3382;-.0608,2.1007,.0632;-2.2119,-.2166,-1.3645;1.8249,-.3589,.9274;-1.4724,-.8579,.8322;1.9888,-.544,-1.4629;-3.371,-.9732,-1.2108;3.0034,-1.0882,1.0685;-2.6272,-1.6159,1.0065;3.1638,-1.2806,-1.3415;-3.5653,-1.661,-.0192;3.6588,-1.5423,-.0698;.0124,.9316,-1.6547;-2.0555,.318,-2.2942;1.3377,-.0136,1.8272;-.7471,-.8443,1.6335;1.6043,-.3326,-2.4544;-4.1037,-1.0247,-2.0059;3.4007,-1.2963,2.0537;-2.7885,-2.1647,1.9254;3.6835,-1.636,-2.2221; 0.2835389 0.1526033 0.1132579 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 862 RedAO= T EigKep= 1.15D-06 NBF= 862 NBsUse= 856 1.00D-06 EigRej= 1.00D-06 NBFU= 856 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= 954 954 954 954 954 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -2840.20089457549 -2840.25781784098 -0.056923265493 -2840.25666045441 0.001157386571 -2840.25854484671 -0.001884392301 -2840.25857022505 -0.000025378341 -2840.25857473174 -0.000004506686 -2840.25857627064 -0.000001538901 -2840.25857631050 -0.000000039863 -2840.25857631611 -0.000000005607 -2840.25857631666 -0.000000000554 -2840.25857631613 0.000000000533 -2840.25857631610 0.000000000031 -2840.25857632 12 2.832117388126e+03 -1.076574696035e+04 3.070043318604e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2829225785 LenY= 2828272233 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. PT12677.200S 2023-05-20T00:34:52.000 -101.57293 -101.57127 -101.57069 -101.55837 -101.55823 -10.36833 -10.24249 -10.24199 -10.22363 -10.20149 -10.20057 -10.18904 -10.18885 -10.18875 -10.18852 -10.18741 -10.18732 -10.18700 -10.18680 -9.48817 -9.48628 -9.48575 -9.47309 -9.47297 -7.25245 -7.25062 -7.25009 -7.24292 -7.24284 -7.24108 -7.24092 -7.24051 -7.24042 -7.23680 -7.23667 -7.22844 -7.22830 -7.22804 -7.22792 -0.94774 -0.89897 -0.89662 -0.85851 -0.84544 -0.84234 -0.83798 -0.79615 -0.76588 -0.76362 -0.74121 -0.70565 -0.63594 -0.62543 -0.61984 -0.60577 -0.58140 -0.53017 -0.51939 -0.50423 -0.48626 -0.48253 -0.47594 -0.47019 -0.46218 -0.45406 -0.43983 -0.43428 -0.42660 -0.40622 -0.40502 -0.40154 -0.38731 -0.37244 -0.36683 -0.36376 -0.35860 -0.35175 -0.34599 -0.34007 -0.33233 -0.32608 -0.32360 -0.32229 -0.32156 -0.31330 -0.27336 -0.27065 -0.26285 -0.24800 -0.06106 -0.03772 -0.03399 -0.02717 -0.02452 -0.01571 -0.01060 -0.00025 0.00501 0.00540 0.01141 0.01881 0.02223 0.03646 0.04066 0.04277 0.04406 0.04823 0.05375 0.05752 0.06331 0.06554 0.07085 0.07354 0.07480 0.08008 0.08574 0.09254 0.09529 0.09731 0.09951 0.10381 0.10606 0.11023 0.11407 0.11471 0.11684 0.12037 0.12557 0.12727 0.12905 0.13162 0.13254 0.14101 0.14179 0.14616 0.14786 0.15069 0.15386 0.15527 0.16234 0.16578 0.16680 0.17047 0.17257 0.17886 0.18277 0.18856 0.19004 0.19284 0.19545 0.19602 0.20020 0.20065 0.20416 0.21160 0.21478 0.21654 0.22012 0.22169 0.22219 0.22615 0.23510 0.23592 0.23913 0.24079 0.24487 0.24576 0.24865 0.25456 0.25782 0.25915 0.26064 0.26354 0.26589 0.27027 0.27523 0.27977 0.28276 0.28667 0.28904 0.29532 0.29669 0.30089 0.30498 0.30774 0.30956 0.31295 0.31907 0.32089 0.32260 0.32748 0.33450 0.33725 0.33981 0.34293 0.34689 0.34836 0.35071 0.35751 0.36197 0.36491 0.36842 0.37548 0.38010 0.38561 0.38703 0.39496 0.39692 0.39897 0.40248 0.40550 0.40651 0.41256 0.41948 0.42179 0.42357 0.42934 0.43254 0.43637 0.43907 0.44298 0.44510 0.44725 0.45358 0.45559 0.46089 0.46707 0.47237 0.47412 0.48208 0.48580 0.49820 0.50268 0.50845 0.51191 0.51888 0.52721 0.53097 0.53581 0.53996 0.54861 0.55295 0.55611 0.56115 0.56365 0.56719 0.56990 0.57167 0.57414 0.57860 0.58064 0.58595 0.58654 0.58852 0.59360 0.59818 0.60147 0.60403 0.60610 0.61058 0.61199 0.61806 0.61872 0.62381 0.62959 0.63544 0.63785 0.64337 0.65418 0.65592 0.66045 0.66285 0.67405 0.67731 0.68218 0.68904 0.69659 0.69973 0.70410 0.71163 0.72272 0.72472 0.73248 0.73668 0.74249 0.74960 0.75564 0.76916 0.77112 0.77441 0.78353 0.78628 0.79512 0.80022 0.80398 0.81844 0.82313 0.82757 0.82947 0.83649 0.84486 0.84768 0.85351 0.86559 0.87232 0.87589 0.88185 0.89320 0.89917 0.90910 0.91457 0.92261 0.93120 0.93620 0.94528 0.95581 0.96194 0.97261 0.97808 0.98566 1.00188 1.01712 1.02208 1.03143 1.03993 1.04890 1.06297 1.07219 1.08076 1.08880 1.09532 1.10146 1.10469 1.10870 1.11565 1.11991 1.12355 1.12775 1.13728 1.14132 1.14562 1.14850 1.15257 1.15875 1.16126 1.16586 1.17021 1.17203 1.17504 1.17810 1.18383 1.18473 1.18877 1.19240 1.19670 1.20062 1.20254 1.20511 1.20801 1.21479 1.21967 1.22240 1.23310 1.23786 1.24092 1.24657 1.25116 1.25493 1.25951 1.26390 1.26757 1.27359 1.28227 1.28493 1.29173 1.29585 1.30195 1.30505 1.30970 1.31249 1.31630 1.32238 1.32494 1.32677 1.33490 1.33729 1.34631 1.34984 1.35344 1.36004 1.36498 1.37188 1.37809 1.38557 1.39135 1.40301 1.40405 1.40868 1.41392 1.42674 1.43036 1.43214 1.43530 1.44151 1.45066 1.45897 1.46821 1.47461 1.48191 1.49382 1.50046 1.51679 1.52211 1.53510 1.53958 1.54792 1.55998 1.56672 1.56893 1.58946 1.59637 1.60384 1.60807 1.63211 1.63675 1.64341 1.64937 1.65501 1.66359 1.66869 1.67536 1.68694 1.69129 1.70460 1.70779 1.71772 1.74939 1.75181 1.76298 1.78642 1.79577 1.80328 1.80708 1.82459 1.83953 1.85132 1.86077 1.88758 1.89661 1.89830 1.91052 1.92238 1.93043 1.93961 1.95509 1.96070 1.97584 1.98003 1.98329 1.99187 2.00942 2.01451 2.02553 2.03165 2.03541 2.04639 2.06037 2.06575 2.07385 2.07872 2.09091 2.09680 2.09886 2.10590 2.11205 2.11566 2.12048 2.12195 2.13664 2.13893 2.14278 2.15511 2.16703 2.17112 2.17664 2.18193 2.19530 2.19972 2.20981 2.21370 2.21992 2.23194 2.24480 2.25013 2.26238 2.27124 2.27604 2.28662 2.29429 2.31599 2.32068 2.33961 2.34521 2.35570 2.36284 2.36684 2.37435 2.37749 2.38600 2.38985 2.39552 2.41794 2.42507 2.43383 2.45008 2.45229 2.45944 2.47092 2.48015 2.49878 2.50671 2.52300 2.53778 2.54047 2.55086 2.55846 2.56708 2.57301 2.58519 2.61455 2.62281 2.63466 2.64206 2.66312 2.67559 2.68048 2.69411 2.72825 2.74448 2.75727 2.76383 2.77137 2.78490 2.80538 2.80758 2.82084 2.82457 2.82807 2.83732 2.84904 2.85147 2.86379 2.87488 2.88039 2.89413 2.89540 2.90069 2.90289 2.91209 2.92151 2.92955 2.93344 2.94820 2.94877 2.96123 2.97173 2.97510 2.98043 2.99932 3.00955 3.02231 3.03686 3.04270 3.05422 3.08475 3.09490 3.12078 3.14012 3.14383 3.15674 3.16994 3.17378 3.18363 3.18887 3.19664 3.20397 3.20869 3.21511 3.23337 3.25428 3.26311 3.26714 3.28032 3.28846 3.29749 3.30187 3.30386 3.31296 3.33250 3.34904 3.36337 3.37540 3.38400 3.39205 3.39637 3.40722 3.41033 3.42417 3.42599 3.43734 3.45558 3.45809 3.46706 3.47700 3.50110 3.52639 3.54158 3.56018 3.56556 3.58544 3.59266 3.60083 3.60768 3.61759 3.62813 3.63760 3.65169 3.65798 3.67523 3.68598 3.70034 3.70667 3.72071 3.73224 3.74784 3.75716 3.78288 3.79222 3.79788 3.79991 3.83652 3.84415 3.84936 3.89574 3.90855 3.91451 3.98960 4.00544 4.01395 4.03431 4.04416 4.05715 4.10181 4.15447 4.16639 4.19125 4.20495 4.22953 4.24863 4.25693 4.26456 4.26609 4.27342 4.29200 4.30591 4.31948 4.34337 4.34755 4.34811 4.36764 4.37732 4.39384 4.39972 4.41079 4.41731 4.43453 4.44423 4.48226 4.49927 4.50023 4.51982 4.53377 4.55377 4.56380 4.58723 4.60990 4.64219 4.66291 4.67464 4.69750 4.71459 4.72610 4.78191 4.79267 4.83519 4.85129 4.86841 4.87379 4.91517 4.98842 4.99258 4.99866 5.02298 5.15386 5.15473 5.17502 5.17779 5.18223 5.19481 5.19720 5.20298 5.20893 5.21565 5.22127 5.25469 5.25870 5.26435 5.26591 5.26945 5.29691 5.30742 5.33061 5.34478 5.35827 5.37210 5.42684 5.43748 5.44474 5.44548 5.52554 5.62178 5.62559 5.80364 5.81831 5.84482 5.85010 5.85996 5.88092 5.88668 5.94446 5.95997 6.00671 6.02555 6.19983 6.21123 6.58774 6.59092 7.08840 7.09064 7.11963 7.12552 7.13748 7.14837 7.15424 7.18450 7.18895 7.19601 7.20975 7.22000 7.27063 7.27276 7.28283 7.28669 7.30806 7.31433 7.37484 7.38089 7.39661 7.40186 7.42032 7.42758 7.43373 7.44366 7.45322 7.47152 7.48218 7.49874 7.52256 7.56965 7.59093 7.60058 7.62388 7.62893 7.63497 7.66758 7.69454 7.72361 7.83217 7.85748 7.86159 7.87000 7.87239 7.87752 7.88772 7.90234 7.93494 7.94943 7.95284 7.96144 7.97750 8.03456 8.04833 8.23487 8.27297 8.28145 8.28895 8.36121 8.36929 8.40357 8.43286 8.43778 8.44748 8.47745 8.64271 8.85435 9.37112 9.37492 10.01806 10.02339 10.05816 10.06609 10.06858 23.96728 23.99271 24.00565 24.48917 24.95136 24.95438 24.96146 24.96162 25.35880 25.36106 25.40466 25.40534 25.78587 25.78802 26.03454 26.03595 26.09025 26.24884 26.34268 26.49310 26.78900 26.83038 27.03499 27.08764 28.06067 28.10959 28.13804 28.32484 28.41472 216.02692 216.03253 216.09012 216.10145 216.12721 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Cl Cl Cl Cl Cl C C C C C C C C C C C C C C H H H H H H H H H -0.669792 -0.693416 -0.685952 -0.307406 -0.326134 -0.081555 0.798998 1.024850 1.434623 -0.160918 -0.186528 -0.216007 -0.421049 -0.781389 -0.959089 -0.665975 -0.668766 0.920176 1.131320 0.172752 0.162138 0.181120 0.167641 0.165721 0.167667 0.165998 0.163922 0.167050 -0.00000 0.0350 -0.1325 -1.5959 1.6017 -166.2558 -160.9594 -129.6239 -0.7868 2.4233 -3.0729 -13.9761 -8.6797 22.6558 -0.7868 2.4233 -3.0729 -10.9115 20.4982 -1.4223 0.9532 56.4580 -19.7724 2.6072 -4.7748 3.0762 6.3996 -7959.1910 -3669.2363 -875.6787 -8.2961 55.8541 -0.8553 -19.9767 4.8299 -3.4894 -1946.8000 -1285.3464 -741.9492 3.2442 -14.8725 -14.8558 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-202 VALENTIN 2023-05-20T00:00:00.000 0 Single Point DDT CONF1 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2840.2585763 RMSD=4.596e-09 Dipole=0.0006056,-0.0670852,0.6265878 Quadrupole=-10.2473392,-6.5810373,16.8283765,0.6805842,2.5569657,1.6484741 PG=C01 [X(C14H9Cl5)] 0 0.2859495641 2.1173594359 -1.7555803286 0 1.5061006987 2.9743820604 0.749010261 0 -1.4081244428 3.0291353695 0.4589972589 0 4.9255798599 -2.7497555825 -0.3315799693 0 -5.2446840261 -2.3360918275 0.0234248318 0 0.0006889925 0.6706131807 0.6606894691 0 1.2286294155 -0.186719897 0.3675571943 0 -1.3213867227 -0.0534062148 0.4233575094 0 0.0860893664 2.0962413924 0.0390662194 0 2.2109759081 -0.3094712103 1.3555662667 0 -1.8842822551 -0.2925555004 -0.8347426851 0 1.4001314324 -0.8778314646 -0.8361206839 0 -1.9930410913 -0.5318006742 1.5538653055 0 3.3456613487 -1.0914126305 1.1541992832 0 -3.0846121917 -0.9878969606 -0.9628625629 0 2.5300681618 -1.6605411742 -1.0579347784 0 -3.1896315255 -1.2349532742 1.4452657093 0 3.4919746424 -1.7546162937 -0.0581038877 0 -3.722970396 -1.4527417184 0.1807299706 0 0.025459484 0.887741727 1.7299974418 0 2.0919650361 0.2060311987 2.3013629679 0 -1.4108927768 0.0620924163 -1.7383228711 0 0.6555956217 -0.8260363624 -1.6179932137 0 -1.5784936247 -0.3546173945 2.5399351912 0 4.0965015325 -1.1811034145 1.9287698878 0 -3.5117765692 -1.1616014938 -1.9422293907 0 2.6538235952 -2.1906765084 -1.9934750707 0 -3.6961784081 -1.5984362439 2.330173087