Gaussian 16 GINC-CIBELES2-332 APULGAR Optimization quintozene CONF1 water EM64L-G16RevC.01 14-Dec-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 14 14 72 72 348 (5D, 7F) 6-311+G(d,p) 36 36 C1[X(C6Cl5NO2)] C1[X(C6Cl5NO2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 295.33469999999994 0 1 AuxInfo=1/0/N:9;10;11;12;13;14;1;2;3;4;5;8;6;7/rA:14nCl0Cl0Cl0Cl0Cl0O0O0N0C0C0C0C0C0C0/rB:;;;;;;;;;;;;;/rC:-1.4234,2.6861,-.0885;-1.4228,-2.6861,.0879;1.6743,-2.6801,.073;1.6736,2.6808,-.0726;3.2132,.0005,.0004;-3.2504,.5271,.9329;-3.2501,-.5303,-.9324;-2.7052,0,-.0007;-1.2458,0,-.0004;-.5713,1.2099,-.0227;-.5711,-1.2097,.0222;.8196,-1.2074,.0296;.8193,1.2079,-.0296;1.5107,.0003,.0001; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-4595617/Gau-29568.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-4595617/" chk=/home/apulgar/almacen/pesticidas/F2-F4/quintozene/gaussian/water/CONF1/opt- #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization quintozene CONF1 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 35 35 35 35 35 16 16 14 12 12 12 12 12 12 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 3 3 3 3 3 0 0 2 0 0 0 0 0 0 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 2 3 4 5 6 7 8 9 9 10 11 12 13 10 11 12 13 14 8 8 9 10 11 13 12 14 14 1.7057 1.7057 1.7033 1.7033 1.7025 1.2028 1.2026 1.4594 1.3853 1.3854 1.3907 1.3907 1.3918 1.3918 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 8 8 10 1 1 9 2 2 9 3 3 11 4 4 10 5 5 12 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 7 9 9 10 11 11 9 13 13 9 12 12 11 14 14 10 14 14 12 13 13 126.1005 116.9453 116.9538 119.1334 119.1446 121.722 120.8813 120.0386 119.0544 120.8823 120.0368 119.0551 120.0298 120.1094 119.8607 120.0282 120.1096 119.8621 119.7795 119.7801 120.4404 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 7 8 8 11 11 8 8 10 10 1 1 9 9 2 2 9 9 3 3 11 11 4 4 10 10 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 14 14 14 14 10 11 10 11 1 13 1 13 2 12 2 12 4 14 4 14 3 14 3 14 5 13 5 13 5 12 5 12 -61.6142 118.384 118.5902 -61.4115 -1.502 -179.6594 178.4997 0.3424 -1.5076 -179.6596 178.4906 0.3386 1.2157 -178.8526 179.3888 -0.6795 1.2211 -178.847 179.3891 -0.679 0.2775 -179.723 -179.6543 0.3452 0.2736 -179.726 -179.6581 0.3424 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 362 A 348 A 589 362 1506.6866955750 14 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= 348 RedAO= T EigKep= 1.18D-06 NBF= 348 NBsUse= 346 1.00D-06 EigRej= 3.64D-07 NBFU= 346 Berny optimization. local minimum Step number 9 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00160 0.01874 0.02001 0.02197 0.02201 0.02208 0.02214 0.02245 0.02275 0.02311 0.10192 0.22558 0.24954 0.24999 0.25000 0.25000 0.25000 0.25003 0.25058 0.25720 0.28847 0.29475 0.32746 0.35216 0.35379 0.35496 0.35636 0.38297 0.43476 0.45736 0.47045 0.48079 0.48566 0.52955 0.94426 1.03496 -2.71468052e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 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 3.27895 3.27895 3.27679 3.27678 3.27831 2.30355 2.30356 2.80210 2.62390 2.62390 2.64451 2.64451 2.65235 2.65235 2.19873 2.04223 2.04223 2.07171 2.07170 2.13978 2.08645 2.12404 2.07264 2.08645 2.12404 2.07264 2.09067 2.10442 2.08809 2.09068 2.10441 2.08809 2.08905 2.08905 2.10509 -1.40971 1.73189 1.73193 -1.40966 -0.00703 -3.13808 3.13456 0.00351 -0.00702 -3.13805 3.13457 0.00355 0.00415 -3.13782 3.13496 -0.00700 0.00411 -3.13780 3.13490 -0.00701 0.00321 -3.13836 -3.13806 0.00355 0.00321 -3.13841 -3.13801 0.00356 -0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00001 0.00001 -0.00003 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00003 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00006 0.00006 0.00006 0.00006 0.00004 0.00012 0.00012 0.00003 0.00002 0.00002 0.00001 0.00001 -0.00000 -0.00000 -0.00016 0.00008 0.00008 0.00001 -0.00000 -0.00000 0.00014 -0.00013 -0.00001 0.00015 -0.00014 -0.00001 0.00003 -0.00004 0.00002 0.00002 -0.00004 0.00002 0.00001 0.00001 -0.00002 -0.00007 -0.00007 -0.00014 -0.00014 -0.00019 -0.00008 -0.00019 -0.00008 -0.00023 -0.00009 -0.00023 -0.00009 0.00027 0.00027 0.00016 0.00016 0.00029 0.00031 0.00015 0.00017 -0.00008 -0.00007 -0.00010 -0.00009 -0.00007 -0.00008 -0.00007 -0.00008 -0.00006 -0.00006 -0.00003 -0.00002 -0.00004 -0.00008 -0.00008 -0.00014 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00005 -0.00003 -0.00002 0.00001 0.00003 -0.00004 -0.00013 0.00010 0.00003 -0.00013 0.00011 0.00002 0.00000 -0.00000 -0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00001 -0.00004 0.00001 0.00001 -0.00003 0.00001 -0.00003 0.00008 0.00006 0.00003 0.00002 0.00010 -0.00001 0.00013 0.00002 -0.00008 -0.00011 0.00004 0.00000 -0.00007 -0.00004 -0.00006 -0.00002 -0.00000 -0.00000 0.00003 0.00003 0.00000 0.00004 0.00004 -0.00010 0.00001 0.00001 -0.00000 0.00000 -0.00002 -0.00002 -0.00011 0.00005 0.00005 0.00002 0.00002 -0.00004 0.00001 -0.00003 0.00002 0.00002 -0.00003 0.00001 0.00003 -0.00005 0.00002 0.00002 -0.00003 0.00001 0.00000 0.00001 -0.00002 -0.00007 -0.00007 -0.00014 -0.00014 -0.00022 -0.00007 -0.00023 -0.00007 -0.00022 -0.00012 -0.00022 -0.00012 0.00035 0.00034 0.00019 0.00018 0.00039 0.00030 0.00028 0.00019 -0.00015 -0.00018 -0.00006 -0.00009 -0.00014 -0.00012 -0.00013 -0.00010 3.27895 3.27895 3.27682 3.27682 3.27831 2.30359 2.30359 2.80200 2.62391 2.62391 2.64451 2.64451 2.65233 2.65233 2.19862 2.04228 2.04228 2.07172 2.07172 2.13974 2.08646 2.12401 2.07266 2.08647 2.12401 2.07266 2.09070 2.10438 2.08811 2.09070 2.10438 2.08811 2.08906 2.08906 2.10507 -1.40978 1.73182 1.73179 -1.40980 -0.00725 -3.13815 3.13434 0.00344 -0.00725 -3.13817 3.13435 0.00343 0.00450 -3.13748 3.13516 -0.00682 0.00450 -3.13750 3.13518 -0.00682 0.00306 -3.13854 -3.13812 0.00346 0.00306 -3.13852 -3.13814 0.00346 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000008 0.000835 0.000202 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.302788e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 2 3 4 5 6 7 8 9 9 10 11 12 13 10 11 12 13 14 8 8 9 10 11 13 12 14 14 1.7351 1.7351 1.734 1.734 1.7348 1.219 1.219 1.4828 1.3885 1.3885 1.3994 1.3994 1.4036 1.4036 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 7 8 8 10 1 1 9 2 2 9 3 3 11 4 4 10 5 5 12 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 7 9 9 10 11 11 9 13 13 9 12 12 11 14 14 10 14 14 12 13 13 125.9777 117.0112 117.0111 118.7 118.6995 122.6005 119.545 121.6987 118.7535 119.5449 121.6986 118.7537 119.7867 120.5745 119.6388 119.7872 120.5738 119.639 119.6938 119.6936 120.6126 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 7 7 8 8 11 11 8 8 10 10 1 1 9 9 2 2 9 9 3 3 11 11 4 4 10 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 14 14 14 10 11 10 11 1 13 1 13 2 12 2 12 4 14 4 14 3 14 3 14 5 13 5 13 5 12 5 -80.7704 99.2297 99.2322 -80.7677 -0.4027 -179.7989 179.5972 0.201 -0.4023 -179.7969 179.5978 0.2032 0.2376 -179.7836 179.6202 -0.401 0.2356 -179.7826 179.6165 -0.4017 0.1839 -179.815 -179.7978 0.2033 0.1837 -179.8174 -179.7949 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0185077853 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 295.33469999999994 AuxInfo=1/0/N:9;10;11;12;13;14;1;2;3;4;5;8;6;7/rA:14nCl0Cl0Cl0Cl0Cl0O0O0N0C0C0C0C0C0C0/rB:;;;;;;;;;;;;;/rC:-1.4234,2.6861,-.0885;-1.4228,-2.6861,.0879;1.6742,-2.6801,.073;1.6736,2.6808,-.0726;3.2132,.0005,.0004;-3.2504,.5271,.9329;-3.2501,-.5303,-.9324;-2.7052,0,-.0007;-1.2458,0,-.0004;-.5713,1.2099,-.0227;-.5711,-1.2097,.0222;.8196,-1.2074,.0296;.8193,1.2079,-.0296;1.5107,.0003,.0001; 0.000000 5.375087 0.000000 6.198204 3.097052 0.000000 3.097047 6.198170 5.362940 0.000000 5.358932 5.358902 3.091856 3.091880 0.000000 3.007079 3.791961 5.939519 5.467670 6.551712 0.000000 3.793983 3.004575 5.466399 5.940851 6.551802 2.144200 0.000000 2.977538 2.977843 5.134957 5.134757 5.918370 1.202796 1.202622 0.000000 2.693369 2.693402 3.964238 3.964188 4.458985 2.273182 2.273141 1.459385 0.000000 1.705695 3.989499 4.492695 2.684387 3.973159 2.925175 3.321408 2.453071 1.385347 0.000000 3.989495 1.705697 2.684419 4.492661 3.973146 3.320365 2.924027 2.453230 1.385369 2.420057 0.000000 4.494907 2.686650 1.703304 3.982235 2.681296 4.515441 4.236293 3.725941 2.392601 2.789423 1.390677 0.000000 2.686667 4.494878 3.982240 1.703298 2.681309 4.237017 4.516248 3.725821 2.392568 1.390670 2.789394 2.416031 0.000000 3.978710 3.978685 2.686432 2.686433 1.702488 4.880136 4.880215 4.215882 2.756497 2.408031 2.408016 1.391815 1.391820 0.000000 C6Cl5NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 295.33469999999994 AuxInfo=1/0/N:9;10;11;12;13;14;1;2;3;4;5;8;6;7/rA:14nCl0Cl0Cl0Cl0Cl0O0O0N0C0C0C0C0C0C0/rB:;;;;;;;;;;;;;/rC:-1.398,2.6887,-.049;-1.4034,-2.6855,.0486;1.6936,-2.6828,.0335;1.699,2.6797,-.0334;3.2356,-.0031,.0001;-3.2274,.517,.9409;-3.2284,-.513,-.9398;-2.6828,.003,-.0004;-1.2234,.0014,-.0003;-.5476,1.2107,-.0048;-.5501,-1.2093,.0045;.8406,-1.2087,.0118;.843,1.2072,-.0119;1.5331,-.0014,0; 0.4532724 0.4083788 0.2201690 -101.59085 -101.59084 -101.58808 -101.58721 -101.58721 -19.19979 -19.19973 -14.59461 -10.29193 -10.29191 -10.28841 -10.28557 -10.28551 -10.28046 -9.50623 -9.50621 -9.50355 -9.50264 -9.50263 -7.27124 -7.27123 -7.26843 -7.26756 -7.26755 -7.26089 -7.26088 -7.26013 -7.26012 -7.25841 -7.25743 -7.25742 -7.25737 -7.25653 -7.25652 -1.29618 -1.11928 -0.99090 -0.94636 -0.93669 -0.89791 -0.88574 -0.86402 -0.82168 -0.75746 -0.72429 -0.65479 -0.63631 -0.60434 -0.59599 -0.56657 -0.54867 -0.53531 -0.49962 -0.48912 -0.48472 -0.46528 -0.44962 -0.42625 -0.41528 -0.38262 -0.37405 -0.36763 -0.36632 -0.36233 -0.35910 -0.35011 -0.34816 -0.33748 -0.33452 -0.32020 -0.28219 -0.27299 -0.11740 -0.06674 -0.06183 -0.05661 -0.00595 0.00200 0.00419 0.02724 0.02734 0.03073 0.03215 0.04481 0.04801 0.06418 0.06661 0.06718 0.07695 0.07927 0.08172 0.08741 0.08919 0.09560 0.10163 0.10380 0.10771 0.11219 0.11428 0.13472 0.13581 0.14097 0.14784 0.15089 0.15266 0.15822 0.15830 0.16168 0.17099 0.17436 0.18719 0.18963 0.19412 0.20005 0.20305 0.21105 0.21202 0.21771 0.22373 0.23018 0.23385 0.24166 0.24389 0.24882 0.26650 0.27022 0.27072 0.27480 0.28112 0.28313 0.28867 0.28881 0.29662 0.29929 0.30800 0.31469 0.32790 0.34330 0.36981 0.37624 0.38223 0.40497 0.41196 0.41980 0.42930 0.43246 0.44839 0.45267 0.45742 0.46199 0.46499 0.46894 0.47638 0.48036 0.48117 0.48623 0.49131 0.49455 0.51980 0.55105 0.56336 0.58265 0.58651 0.59695 0.60072 0.60923 0.61630 0.61943 0.64365 0.64452 0.64571 0.74011 0.74762 0.75691 0.77928 0.78188 0.79591 0.81890 0.82112 0.82811 0.83103 0.83182 0.83421 0.84240 0.84560 0.84646 0.84840 0.86499 0.86553 0.87964 0.88875 0.90511 0.90627 0.90893 0.91610 0.92504 0.94059 0.94240 0.94678 0.95008 0.95524 0.98654 0.98734 1.00064 1.04381 1.06727 1.07034 1.07652 1.11126 1.12799 1.14491 1.14630 1.15824 1.16917 1.18728 1.18772 1.21068 1.25916 1.26549 1.26964 1.28183 1.28435 1.29779 1.29805 1.30490 1.32924 1.38720 1.38804 1.45678 1.47019 1.49125 1.56243 1.64361 1.66384 1.66675 1.69863 1.72312 1.73259 1.75640 1.77981 1.78837 1.82705 1.83526 1.86297 1.87470 1.91241 2.02206 2.08720 2.13566 2.19870 2.21782 2.22382 2.22493 2.23093 2.23465 2.25694 2.27022 2.28433 2.31843 2.34576 2.35329 2.36637 2.39176 2.39793 2.41907 2.42923 2.47150 2.47401 2.51278 2.52852 2.55970 2.59162 2.61573 2.65829 2.66785 2.73635 2.74010 2.78308 2.79159 2.81118 2.84642 2.85274 2.85554 3.05501 3.05747 3.08863 3.10874 3.14274 3.14483 3.18615 3.22840 3.26721 3.38820 3.39402 3.48528 3.52701 3.58740 3.61659 3.70790 3.78361 3.86846 3.91019 3.91537 4.49929 4.67128 4.81390 5.01722 5.02115 5.03368 5.14683 5.65664 6.24339 9.69428 9.78487 9.79915 9.81641 9.81984 23.23885 23.78394 23.80072 23.94508 23.96086 24.03592 25.76027 25.78449 25.82647 25.85098 25.92391 26.06678 26.09645 26.18619 26.20746 26.30426 26.41114 26.54484 26.74076 26.79595 27.04488 35.40868 49.86679 49.96975 215.67744 215.77979 215.79791 215.81749 215.82075 1-A. 3.7271 -0.0004 -0.0040 3.7272 -126.3992 -109.5899 -114.6710 0.0042 0.0107 -2.0302 -9.5125 7.2968 2.2157 0.0042 0.0107 -2.0302 63.2650 0.0084 -0.0023 -4.1654 -0.0315 -0.0277 4.8175 -0.0060 -0.0110 6.4006 -2926.0522 -2366.0366 -184.5033 0.1333 0.0859 -0.0130 -1.6217 0.0101 -0.2438 -832.3505 -520.5053 -453.9133 -20.2898 0.0387 0.0184 0 0 0 0 0 0 0 0 0 0 0 0 0 0 295.33469999999994 AuxInfo=1/0/N:9;10;11;12;13;14;1;2;3;4;5;8;6;7/rA:14nCl0Cl0Cl0Cl0Cl0O0O0N0C0C0C0C0C0C0/rB:;;;;;;;;;;;;;/rC:-1.4794,2.6899,-.1321;-1.4786,-2.6903,.1317;1.6939,-2.7213,.1374;1.6931,2.7218,-.137;3.2637,.0005,.0004;-3.2692,.2218,1.0626;-3.2689,-.2229,-1.0634;-2.7154,-.0005,-.0003;-1.2326,-.0002,-.0002;-.566,1.2166,-.055;-.5656,-1.2168,.0548;.8338,-1.2177,.0593;.8334,1.2179,-.0592;1.5288,.0002,.0002; 0.000000 5.386664 0.000000 6.278781 3.172684 0.000000 3.172701 6.278778 5.449963 0.000000 5.454060 5.454062 3.144976 3.144951 0.000000 3.274491 3.543062 5.843827 5.684534 6.622350 0.000000 3.543112 3.274429 5.684514 5.843891 6.622378 2.172038 0.000000 2.963588 2.963573 5.183092 5.183108 5.979087 1.218987 1.218989 0.000000 2.704578 2.704577 3.998489 3.998493 4.496277 2.307918 2.307918 1.482810 0.000000 1.735146 4.016439 4.544361 2.715892 4.018498 3.089646 3.224069 2.470657 1.388510 0.000000 4.016439 1.735147 2.715885 4.544357 4.018499 3.224045 3.089617 2.470650 1.388509 2.435858 0.000000 4.544924 2.742421 1.734000 4.036894 2.718804 4.462397 4.368291 3.752600 2.399115 2.810374 1.399413 0.000000 2.742422 4.544921 4.036901 1.734000 2.718801 4.368302 4.462422 3.752604 2.399113 1.399413 2.810370 2.438513 0.000000 4.037470 4.037468 2.729959 2.729949 1.734809 4.919269 4.919281 4.244278 2.761468 2.423022 2.423020 1.403563 1.403564 0.000000 C6Cl5NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 295.33469999999994 AuxInfo=1/0/N:9;10;11;12;13;14;1;2;3;4;5;8;6;7/rA:14nCl0Cl0Cl0Cl0Cl0O0O0N0C0C0C0C0C0C0/rB:;;;;;;;;;;;;;/rC:-1.4543,2.6934,-.0138;-1.4545,-2.6932,.0138;1.7181,-2.725,.0177;1.7183,2.7249,-.0177;3.2883,-.0001,0;-3.2444,.1756,1.0718;-3.2444,-.1754,-1.0717;-2.6908,.0001,0;-1.208,0,0;-.5412,1.218,-.0015;-.5412,-1.2179,.0014;.8582,-1.2193,.0058;.8582,1.2192,-.0058;1.5535,0,0; 0.4450077 0.3952790 0.2159150 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= 354 354 354 354 354 MxSgAt= 14 MxSgA2= 14. 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= 348 RedAO= T EigKep= 1.38D-06 NBF= 348 NBsUse= 346 1.00D-06 EigRej= 3.92D-07 NBFU= 346 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= 354 354 354 354 354 MxSgAt= 14 MxSgA2= 14. 1 1.46637300e+00 -1.67864905e-04 -1.56063888e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 17 17 17 17 17 8 8 7 6 6 6 6 6 6 -0.009097715 0.013488777 -0.001062315 -0.009069087 -0.013508950 0.001062280 0.008292028 -0.014868740 0.000513000 0.008295837 0.014875253 -0.000507857 0.017044909 0.000003038 0.000002264 -0.015241018 0.010888573 0.022297204 -0.015322293 -0.010684836 -0.022579154 0.015634289 -0.000342844 0.000359375 0.005686263 0.000165423 -0.000089855 0.001849899 -0.003342273 0.000180206 0.001790417 0.003308873 -0.000183742 -0.002674032 0.004047473 -0.000111287 -0.002664245 -0.004033384 0.000121868 -0.004525253 0.000003617 -0.000001988 0.022579154 0.009106159 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2734.95289187056 -2734.95292687375 -0.000035003192 -2734.95292734399 -0.000000470237 -2734.95292741570 -0.000000071709 -2734.95292743335 -0.000000017651 -2734.95292743718 -0.000000003824 -2734.95292743761 -0.000000000433 -2734.95292743774 -0.000000000133 -2734.95292743780 -0.000000000063 -2734.95292743778 0.000000000023 -2734.95292743789 -0.000000000104 -2734.95292744 11 2.728018922007e+03 -9.455173459082e+03 2.504782979049e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246458491 LenY= 4246327006 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) PT16700.500S 2022-12-14T23:02:56.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Cl Cl Cl Cl Cl O O N C C C C C C 0.446671 0.447412 0.637436 0.637599 0.596880 -0.014516 -0.014010 0.005289 -2.224555 0.039390 0.039980 -0.044664 -0.047029 -0.505884 -0.00000 -101.59487 -101.59487 -101.58961 -101.58961 -101.58933 -19.20684 -19.20681 -14.59823 -10.29801 -10.29801 -10.29553 -10.29366 -10.29359 -10.28731 -9.50935 -9.50934 -9.50415 -9.50414 -9.50391 -7.27452 -7.27452 -7.26927 -7.26927 -7.26902 -7.26393 -7.26393 -7.26340 -7.26340 -7.25889 -7.25889 -7.25871 -7.25809 -7.25809 -7.25781 -1.28474 -1.11174 -0.98432 -0.93860 -0.93005 -0.89352 -0.88061 -0.86140 -0.81943 -0.76133 -0.72599 -0.65654 -0.63736 -0.59978 -0.59557 -0.56516 -0.54485 -0.53301 -0.49741 -0.48778 -0.48113 -0.46248 -0.44745 -0.42235 -0.41241 -0.37754 -0.37403 -0.36758 -0.36522 -0.36115 -0.35842 -0.35517 -0.35469 -0.34511 -0.33552 -0.32457 -0.28457 -0.27759 -0.12230 -0.07343 -0.07150 -0.07021 -0.01618 -0.00492 0.00176 0.01860 0.02274 0.02713 0.02886 0.04511 0.04608 0.06179 0.06211 0.06707 0.07363 0.07495 0.07939 0.08455 0.08649 0.09403 0.09631 0.10216 0.10684 0.11059 0.11214 0.12651 0.13273 0.13571 0.14077 0.14484 0.14956 0.15570 0.15742 0.15809 0.16715 0.16952 0.18550 0.18826 0.19347 0.19565 0.20478 0.20905 0.21635 0.21640 0.21998 0.22227 0.23190 0.23291 0.23721 0.24536 0.25972 0.26860 0.27110 0.27417 0.27443 0.28193 0.28672 0.28753 0.29164 0.29501 0.30492 0.30643 0.33630 0.36284 0.37238 0.37774 0.40083 0.41201 0.41392 0.42162 0.42715 0.43172 0.44295 0.44594 0.45400 0.45643 0.45652 0.47044 0.47498 0.48046 0.48230 0.48252 0.49233 0.49388 0.51385 0.54501 0.56219 0.58077 0.58256 0.59488 0.59579 0.60197 0.60332 0.60975 0.63640 0.64080 0.66166 0.73661 0.75601 0.76794 0.77855 0.78060 0.79670 0.82107 0.82373 0.82476 0.82687 0.83002 0.83216 0.84085 0.84223 0.84354 0.84906 0.85303 0.86861 0.87728 0.87860 0.89618 0.89737 0.90788 0.90927 0.92146 0.92374 0.93332 0.94106 0.94612 0.94993 0.96979 0.97991 1.01569 1.03766 1.05167 1.05807 1.06545 1.07412 1.11511 1.14062 1.14892 1.15800 1.16329 1.18719 1.19515 1.21935 1.25239 1.25271 1.26439 1.26614 1.27979 1.28306 1.28383 1.29241 1.33405 1.37810 1.39356 1.44372 1.46879 1.49019 1.54723 1.63686 1.64111 1.65870 1.67605 1.72250 1.72675 1.74447 1.76521 1.78216 1.79420 1.82609 1.85878 1.86839 1.92264 1.97250 2.06447 2.09837 2.18469 2.21305 2.21381 2.22004 2.22566 2.24116 2.24503 2.26307 2.26493 2.29367 2.31359 2.32640 2.34399 2.37989 2.38504 2.40347 2.42153 2.44494 2.45838 2.49523 2.50683 2.55269 2.58432 2.59948 2.63711 2.65712 2.72281 2.72698 2.75133 2.76886 2.82754 2.83810 2.84241 2.84810 3.02925 3.04319 3.06547 3.09870 3.11713 3.12118 3.15983 3.21960 3.26988 3.30572 3.35343 3.44831 3.50480 3.52504 3.58996 3.66651 3.78699 3.85068 3.89717 3.90318 4.45770 4.64310 4.78955 4.96035 5.00939 5.03801 5.13449 5.63583 6.20164 9.69041 9.77378 9.78334 9.79714 9.80008 23.22530 23.76124 23.77564 23.91255 23.92519 24.01041 25.75129 25.77309 25.82154 25.83933 25.91786 26.05304 26.06561 26.15828 26.17663 26.28245 26.41671 26.51582 26.68577 26.74137 27.01916 35.35944 49.86143 49.93179 215.67413 215.76779 215.77972 215.79526 215.79816 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Cl Cl Cl Cl Cl O O N C C C C C C 0.406045 0.406037 0.656530 0.656535 0.597201 -0.005083 -0.005090 0.036195 -2.078321 0.074309 0.074271 -0.193452 -0.193574 -0.431602 -0.00000 1.41842157e+00 -1.04295725e-05 -2.42394023e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.6053 -0.0000 -0.0001 3.6053 -126.5908 -108.8117 -116.0734 0.0003 0.0001 -0.7801 -9.4322 8.3470 1.0852 0.0003 0.0001 -0.7801 60.9828 0.0004 0.0001 -7.4313 -0.0012 0.0004 7.5292 -0.0003 0.0003 2.3811 -2995.9503 -2392.3935 -204.3092 0.0077 0.0011 -0.0017 -0.5667 0.0006 -0.2297 -836.9954 -546.0700 -461.8539 -7.6553 0.0012 0.0009 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -2734.9529274 4.53E-9 1.589E-5 -7.0125934,6.1445655,0.8680279,-0.002245,-0.000707,-0.8143057 C01 [X(C6Cl5N1O2)] 1.4184215 0.0002657 0.0001438 0.000001342 -0.000002944 -0.000006101 0.000001507 0.000002894 0.000005861 0.000009463 -0.000003879 -0.000007082 0.000007722 0.000005119 0.000005516 -0.000001934 -0.000000836 -0.000000499 -0.000022566 0.000002171 0.000004739 -0.000022190 0.000002608 -0.000003852 0.000076616 -0.000005665 -0.000001256 -0.000052291 0.000001919 -0.000001556 0.000005792 -0.000000655 0.000007789 0.000004915 -0.000000267 -0.000005967 -0.000005660 0.000012499 0.000003112 -0.000004871 -0.000012685 -0.000001234 0.000002155 -0.000000278 0.000000529 295.33469999999994 AuxInfo=1/0/N:9;10;11;12;13;14;1;2;3;4;5;8;6;7/rA:14nCl0Cl0Cl0Cl0Cl0O0O0N0C0C0C0C0C0C0/rB:;;;;;;;;;;;;;/rC:-1.4794,2.6899,-.1321;-1.4786,-2.6903,.1317;1.6939,-2.7213,.1374;1.6931,2.7218,-.137;3.2637,.0005,.0004;-3.2692,.2218,1.0626;-3.2689,-.2229,-1.0634;-2.7154,-.0005,-.0003;-1.2326,-.0002,-.0002;-.566,1.2166,-.055;-.5656,-1.2168,.0548;.8338,-1.2177,.0593;.8334,1.2179,-.0592;1.5288,.0002,.0002; Gaussian 16 GINC-CIBELES2-332 APULGAR Optimization quintozene CONF1 water EM64L-G16RevC.01 36 C1[X(C6Cl5NO2)] 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 0 295.33469999999994 AuxInfo=1/0/N:9;10;11;12;13;14;1;2;3;4;5;8;6;7/rA:14nCl0Cl0Cl0Cl0Cl0O0O0N0C0C0C0C0C0C0/rB:;;;;;;;;;;;;;/rC:-1.4794,2.6899,-.1321;-1.4786,-2.6903,.1317;1.6939,-2.7213,.1374;1.6931,2.7218,-.137;3.2637,.0005,.0004;-3.2692,.2218,1.0626;-3.2689,-.2229,-1.0634;-2.7154,-.0005,-.0003;-1.2326,-.0002,-.0002;-.566,1.2166,-.055;-.5656,-1.2168,.0548;.8338,-1.2177,.0593;.8334,1.2179,-.0592;1.5288,.0002,.0002; Optimization quintozene CONF1 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 35 35 35 35 35 16 16 14 12 12 12 12 12 12 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 3 3 3 3 3 0 0 2 0 0 0 0 0 0 14.2400000 14.2400000 14.2400000 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/F2-F4/quintozene/gaussian/water/CONF1/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 2 3 4 5 6 7 8 9 9 10 11 12 13 10 11 12 13 14 8 8 9 10 11 13 12 14 14 1.7351 1.7351 1.734 1.734 1.7348 1.219 1.219 1.4828 1.3885 1.3885 1.3994 1.3994 1.4036 1.4036 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 6 7 8 8 10 1 1 9 2 2 9 3 3 11 4 4 10 5 5 12 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 7 9 9 10 11 11 9 13 13 9 12 12 11 14 14 10 14 14 12 13 13 125.9777 117.0112 117.0111 118.7 118.6995 122.6005 119.545 121.6987 118.7535 119.5449 121.6986 118.7537 119.7867 120.5745 119.6388 119.7872 120.5738 119.639 119.6938 119.6936 120.6126 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 6 7 7 8 8 11 11 8 8 10 10 1 1 9 9 2 2 9 9 3 3 11 11 4 4 10 10 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 14 14 14 14 10 11 10 11 1 13 1 13 2 12 2 12 4 14 4 14 3 14 3 14 5 13 5 13 5 12 5 12 -80.7704 99.2297 99.2322 -80.7677 -0.4027 -179.7989 179.5972 0.201 -0.4023 -179.7969 179.5978 0.2032 0.2376 -179.7836 179.6202 -0.401 0.2356 -179.7826 179.6165 -0.4017 0.1839 -179.815 -179.7978 0.2033 0.1837 -179.8174 -179.7949 0.204 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00124 0.01184 0.01286 0.01464 0.01596 0.02148 0.02421 0.02612 0.02802 0.03590 0.09984 0.14848 0.15522 0.15934 0.17531 0.19162 0.20641 0.20985 0.21109 0.22255 0.23357 0.23921 0.27182 0.28240 0.28527 0.30191 0.30601 0.34732 0.44126 0.46669 0.46894 0.49283 0.50063 0.50108 0.56267 0.78756 Angle between quadratic step and forces= 64.27 degrees. 1 2 0.00028510 0.00000004 0.00000004 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 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 3.27895 3.27895 3.27679 3.27678 3.27831 2.30355 2.30356 2.80210 2.62390 2.62390 2.64451 2.64451 2.65235 2.65235 2.19873 2.04223 2.04223 2.07171 2.07170 2.13978 2.08645 2.12404 2.07264 2.08645 2.12404 2.07264 2.09067 2.10442 2.08809 2.09068 2.10441 2.08809 2.08905 2.08905 2.10509 -1.40971 1.73189 1.73193 -1.40966 -0.00703 -3.13808 3.13456 0.00351 -0.00702 -3.13805 3.13457 0.00355 0.00415 -3.13782 3.13496 -0.00700 0.00411 -3.13780 3.13490 -0.00701 0.00321 -3.13836 -3.13806 0.00355 0.00321 -3.13841 -3.13801 0.00356 -0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00001 0.00001 -0.00003 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00003 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00004 0.00004 -0.00001 0.00004 0.00003 -0.00017 0.00002 0.00002 -0.00000 -0.00000 -0.00002 -0.00002 -0.00010 0.00005 0.00005 0.00003 0.00003 -0.00006 -0.00003 -0.00000 0.00003 -0.00002 -0.00000 0.00003 0.00002 -0.00004 0.00002 0.00001 -0.00003 0.00002 0.00001 0.00002 -0.00003 -0.00006 -0.00007 -0.00011 -0.00011 -0.00028 -0.00014 -0.00028 -0.00014 -0.00028 -0.00017 -0.00029 -0.00017 0.00048 0.00045 0.00034 0.00030 0.00052 0.00043 0.00040 0.00031 -0.00022 -0.00024 -0.00013 -0.00015 -0.00022 -0.00020 -0.00018 -0.00016 -0.00001 -0.00001 0.00004 0.00004 -0.00001 0.00004 0.00003 -0.00017 0.00002 0.00002 -0.00000 -0.00000 -0.00002 -0.00002 -0.00010 0.00005 0.00005 0.00003 0.00003 -0.00006 -0.00003 -0.00000 0.00003 -0.00002 -0.00000 0.00003 0.00002 -0.00004 0.00002 0.00001 -0.00003 0.00002 0.00001 0.00002 -0.00003 -0.00006 -0.00007 -0.00011 -0.00011 -0.00028 -0.00014 -0.00028 -0.00014 -0.00028 -0.00017 -0.00029 -0.00017 0.00048 0.00045 0.00034 0.00030 0.00052 0.00043 0.00040 0.00031 -0.00022 -0.00024 -0.00013 -0.00015 -0.00022 -0.00020 -0.00018 -0.00016 3.27894 3.27894 3.27682 3.27682 3.27830 2.30359 2.30359 2.80193 2.62392 2.62392 2.64450 2.64450 2.65233 2.65233 2.19862 2.04228 2.04228 2.07173 2.07173 2.13972 2.08643 2.12404 2.07267 2.08643 2.12404 2.07267 2.09070 2.10438 2.08811 2.09070 2.10438 2.08811 2.08906 2.08906 2.10506 -1.40977 1.73182 1.73182 -1.40978 -0.00731 -3.13822 3.13428 0.00337 -0.00730 -3.13822 3.13429 0.00337 0.00463 -3.13737 3.13530 -0.00670 0.00463 -3.13737 3.13530 -0.00670 0.00299 -3.13861 -3.13819 0.00340 0.00299 -3.13860 -3.13819 0.00340 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000008 0.001156 0.000285 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.996066e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 2 3 4 5 6 7 8 9 9 10 11 12 13 10 11 12 13 14 8 8 9 10 11 13 12 14 14 1.7351 1.7351 1.734 1.734 1.7348 1.219 1.219 1.4828 1.3885 1.3885 1.3994 1.3994 1.4036 1.4036 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 7 8 8 10 1 1 9 2 2 9 3 3 11 4 4 10 5 5 12 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 7 9 9 10 11 11 9 13 13 9 12 12 11 14 14 10 14 14 12 13 13 125.9777 117.0112 117.0111 118.7 118.6995 122.6005 119.545 121.6987 118.7535 119.5449 121.6986 118.7537 119.7867 120.5745 119.6388 119.7872 120.5738 119.639 119.6938 119.6936 120.6126 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 7 7 8 8 11 11 8 8 10 10 1 1 9 9 2 2 9 9 3 3 11 11 4 4 10 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 14 14 14 10 11 10 11 1 13 1 13 2 12 2 12 4 14 4 14 3 14 3 14 5 13 5 13 5 12 5 -80.7704 99.2297 99.2322 -80.7677 -0.4027 -179.7989 179.5972 0.201 -0.4023 -179.7969 179.5978 0.2032 0.2376 -179.7836 179.6202 -0.401 0.2356 -179.7826 179.6165 -0.4017 0.1839 -179.815 -179.7978 0.2033 0.1837 -179.8174 -179.7949 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 362 A 348 A 348 589 362 72 72 1487.4275720545 14 14 14 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 -0.0191052744 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 5.386664 0.000000 6.278781 3.172684 0.000000 3.172701 6.278778 5.449963 0.000000 5.454060 5.454062 3.144976 3.144951 0.000000 3.274491 3.543062 5.843827 5.684534 6.622350 0.000000 3.543112 3.274429 5.684514 5.843891 6.622378 2.172038 0.000000 2.963588 2.963573 5.183092 5.183108 5.979087 1.218987 1.218989 0.000000 2.704578 2.704577 3.998489 3.998493 4.496277 2.307918 2.307918 1.482810 0.000000 1.735146 4.016439 4.544361 2.715892 4.018498 3.089646 3.224069 2.470657 1.388510 0.000000 4.016439 1.735147 2.715885 4.544357 4.018499 3.224045 3.089617 2.470650 1.388509 2.435858 0.000000 4.544924 2.742421 1.734000 4.036894 2.718804 4.462397 4.368291 3.752600 2.399115 2.810374 1.399413 0.000000 2.742422 4.544921 4.036901 1.734000 2.718801 4.368302 4.462422 3.752604 2.399113 1.399413 2.810370 2.438513 0.000000 4.037470 4.037468 2.729959 2.729949 1.734809 4.919269 4.919281 4.244278 2.761468 2.423022 2.423020 1.403563 1.403564 0.000000 C6Cl5NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 295.33469999999994 AuxInfo=1/0/N:9;10;11;12;13;14;1;2;3;4;5;8;6;7/rA:14nCl0Cl0Cl0Cl0Cl0O0O0N0C0C0C0C0C0C0/rB:;;;;;;;;;;;;;/rC:-1.4543,2.6934,-.0138;-1.4545,-2.6932,.0138;1.7181,-2.725,.0177;1.7183,2.7249,-.0177;3.2883,-.0001,0;-3.2444,.1756,1.0718;-3.2444,-.1754,-1.0717;-2.6908,.0001,0;-1.208,0,0;-.5412,1.218,-.0015;-.5412,-1.2179,.0014;.8582,-1.2193,.0058;.8582,1.2192,-.0058;1.5535,0,0; 0.4450077 0.3952790 0.2159150 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= 348 RedAO= T EigKep= 1.38D-06 NBF= 348 NBsUse= 346 1.00D-06 EigRej= 3.92D-07 NBFU= 346 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= 354 354 354 354 354 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 1 1 -2734.95292743788 -2734.95292744 1 2.728018920738e+03 -9.455173458024e+03 2.504782979260e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246458491 LenY= 4246327006 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= 14. Will process 15 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111 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. 4257 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1871561275. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 60726 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 4246732800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 4.38D-14 2.22D-09 XBig12= 2.20D+02 8.10D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 4.38D-14 2.22D-09 XBig12= 7.24D+01 3.23D+00. 42 vectors produced by pass 2 Test12= 4.38D-14 2.22D-09 XBig12= 1.31D+00 2.78D-01. 42 vectors produced by pass 3 Test12= 4.38D-14 2.22D-09 XBig12= 2.74D-02 3.29D-02. 42 vectors produced by pass 4 Test12= 4.38D-14 2.22D-09 XBig12= 2.38D-04 2.17D-03. 42 vectors produced by pass 5 Test12= 4.38D-14 2.22D-09 XBig12= 1.35D-06 1.58D-04. 41 vectors produced by pass 6 Test12= 4.38D-14 2.22D-09 XBig12= 3.61D-09 9.29D-06. 5 vectors produced by pass 7 Test12= 4.38D-14 2.22D-09 XBig12= 8.67D-12 4.05D-07. 3 vectors produced by pass 8 Test12= 4.38D-14 2.22D-09 XBig12= 2.35D-14 2.42D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 301 with 45 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 206.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 244.982 0.001 246.793 0.001 3.319 128.646 272.275 0.001 285.223 0.001 6.573 163.670 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT9518.900S 2022-12-14T23:09:37.000 -101.59487 -101.59487 -101.58961 -101.58961 -101.58933 -19.20684 -19.20681 -14.59823 -10.29801 -10.29801 -10.29553 -10.29366 -10.29359 -10.28731 -9.50935 -9.50934 -9.50415 -9.50414 -9.50391 -7.27452 -7.27452 -7.26927 -7.26927 -7.26902 -7.26393 -7.26393 -7.26340 -7.26340 -7.25889 -7.25889 -7.25871 -7.25809 -7.25809 -7.25781 -1.28474 -1.11174 -0.98432 -0.93860 -0.93005 -0.89352 -0.88061 -0.86140 -0.81943 -0.76133 -0.72599 -0.65654 -0.63736 -0.59978 -0.59557 -0.56516 -0.54485 -0.53301 -0.49741 -0.48778 -0.48113 -0.46248 -0.44745 -0.42235 -0.41241 -0.37754 -0.37403 -0.36758 -0.36522 -0.36115 -0.35842 -0.35517 -0.35469 -0.34511 -0.33552 -0.32457 -0.28457 -0.27759 -0.12230 -0.07343 -0.07150 -0.07021 -0.01618 -0.00492 0.00176 0.01860 0.02274 0.02713 0.02886 0.04511 0.04608 0.06179 0.06211 0.06707 0.07363 0.07495 0.07939 0.08455 0.08649 0.09403 0.09631 0.10216 0.10684 0.11059 0.11214 0.12651 0.13273 0.13571 0.14077 0.14484 0.14956 0.15570 0.15742 0.15809 0.16715 0.16952 0.18550 0.18826 0.19347 0.19565 0.20478 0.20905 0.21635 0.21640 0.21998 0.22227 0.23190 0.23291 0.23721 0.24536 0.25972 0.26860 0.27110 0.27417 0.27443 0.28193 0.28672 0.28753 0.29164 0.29501 0.30492 0.30643 0.33630 0.36284 0.37238 0.37774 0.40083 0.41201 0.41392 0.42162 0.42715 0.43172 0.44295 0.44594 0.45400 0.45643 0.45652 0.47044 0.47498 0.48046 0.48230 0.48252 0.49233 0.49388 0.51385 0.54501 0.56219 0.58077 0.58256 0.59488 0.59579 0.60197 0.60332 0.60975 0.63640 0.64080 0.66166 0.73661 0.75601 0.76794 0.77855 0.78060 0.79670 0.82107 0.82373 0.82476 0.82687 0.83002 0.83216 0.84085 0.84223 0.84354 0.84906 0.85303 0.86861 0.87728 0.87860 0.89618 0.89737 0.90788 0.90927 0.92146 0.92374 0.93332 0.94106 0.94612 0.94993 0.96979 0.97991 1.01569 1.03766 1.05167 1.05807 1.06545 1.07412 1.11511 1.14062 1.14892 1.15800 1.16329 1.18719 1.19515 1.21935 1.25239 1.25271 1.26439 1.26614 1.27979 1.28306 1.28383 1.29241 1.33405 1.37810 1.39356 1.44372 1.46879 1.49019 1.54723 1.63686 1.64111 1.65870 1.67605 1.72250 1.72675 1.74447 1.76521 1.78216 1.79420 1.82609 1.85878 1.86839 1.92264 1.97250 2.06447 2.09837 2.18469 2.21305 2.21381 2.22004 2.22566 2.24116 2.24503 2.26307 2.26493 2.29367 2.31359 2.32640 2.34399 2.37989 2.38504 2.40347 2.42153 2.44494 2.45838 2.49523 2.50683 2.55269 2.58432 2.59948 2.63711 2.65712 2.72281 2.72698 2.75133 2.76886 2.82754 2.83810 2.84241 2.84810 3.02925 3.04319 3.06547 3.09870 3.11713 3.12118 3.15983 3.21960 3.26988 3.30572 3.35343 3.44831 3.50480 3.52504 3.58996 3.66651 3.78699 3.85068 3.89717 3.90318 4.45770 4.64310 4.78955 4.96035 5.00939 5.03801 5.13449 5.63583 6.20164 9.69041 9.77378 9.78334 9.79714 9.80008 23.22530 23.76124 23.77564 23.91255 23.92519 24.01041 25.75129 25.77309 25.82154 25.83933 25.91786 26.05304 26.06561 26.15828 26.17663 26.28245 26.41671 26.51582 26.68577 26.74137 27.01916 35.35944 49.86143 49.93179 215.67413 215.76779 215.77972 215.79526 215.79816 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Cl Cl Cl Cl Cl O O N C C C C C C 0.406045 0.406037 0.656530 0.656535 0.597201 -0.005083 -0.005090 0.036195 -2.078321 0.074309 0.074271 -0.193452 -0.193574 -0.431602 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 Cl Cl Cl Cl Cl O O N C C C C C C 0.406045 0.406037 0.656530 0.656535 0.597201 -0.005083 -0.005090 0.036195 -2.078321 0.074309 0.074271 -0.193452 -0.193574 -0.431602 -0.00000 1.41842129e+00 -1.04142446e-05 -2.42549584e-05 2.44982144e+02 7.68190636e-04 2.46792571e+02 5.87586834e-04 3.31931695e+00 1.28645514e+02 -24.8591 -15.9282 -0.0029 -0.0011 -0.0008 4.6508 35.3491 58.1326 59.7944 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 34.5073 58.0879 59.7798 82.0296 137.7035 160.1231 205.1432 217.0346 217.7763 233.4883 257.3288 297.3090 313.3017 321.2682 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0.030701 0.070692 19 0.107224e+01 0.030291 0.069748 0.100000e+01 0.000000 0.000000 0.196967e+09 8.294393 19.098546 0.445339e+07 6.648691 15.309177 ter ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.6053 -0.0000 -0.0001 3.6053 -126.5908 -108.8117 -116.0734 0.0003 0.0001 -0.7801 -9.4322 8.3470 1.0852 0.0003 0.0001 -0.7801 60.9828 0.0004 0.0001 -7.4313 -0.0012 0.0004 7.5292 -0.0003 0.0003 2.3811 -2995.9502 -2392.3935 -204.3092 0.0077 0.0011 -0.0017 -0.5667 0.0006 -0.2297 -836.9954 -546.0700 -461.8539 -7.6553 0.0012 0.0009 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -2734.9529274 4.968E-9 1.589E-5 0.053306 0.0666893 -2734.8862381 -2734.885294 -2734.9423212 -7.0125927,6.1445659,0.8680267,-0.002245,-0.000707,-0.8143056 C01 [X(C6Cl5N1O2)] 1.4184213 0.0002657 0.0001438 -0.2860353 0.4508503 -0.0310117 0.3805601 -0.6804277 0.0314624 -0.0385089 0.0339399 -0.0118111 -0.2857747 -0.4507346 0.0309385 -0.3804469 -0.6806923 0.0313719 0.0384495 0.0338587 -0.0117895 -0.2269072 0.4192665 -0.0205705 0.4331585 -0.7375487 0.036699 -0.0199621 0.0394352 -0.0151339 -0.2266445 -0.4191154 0.0205046 -0.4330106 -0.7378194 0.0365919 0.0198758 0.0393004 -0.0151199 -0.9921103 -0.0001695 -0.0001243 -0.0001654 0.0195349 -0.0008721 -0.0001393 -0.0012928 -0.005524 -0.9982554 0.1103662 0.5405224 0.0403269 -0.3263109 -0.2309043 0.1622304 -0.2252683 -1.4283096 -0.998061 -0.1105426 -0.5403622 -0.0405357 -0.326372 -0.2311374 -0.1620563 -0.225331 -1.4284447 1.9024637 0.000211 -0.0001683 0.0002367 0.342511 0.5013308 -0.0001811 0.4738233 2.7474943 -0.0644436 0.0000038 -0.000008 0.0000203 -0.0792231 -0.0129798 -0.0000075 -0.0125838 -0.0419065 0.3891938 -0.7138958 0.0359803 -0.510347 0.8318941 -0.0436505 0.0756045 -0.0389565 0.0649757 0.3888104 0.7137634 -0.0358921 0.5102013 0.8322852 -0.0435291 -0.0755223 -0.0388037 0.0649491 0.0130072 -0.7727819 0.0379779 -0.7229281 0.8692287 -0.043714 0.0352926 -0.0458916 0.0276161 0.0125425 0.7725201 -0.0379595 0.7226777 0.8697072 -0.0435288 -0.0352583 -0.045646 0.027598 1.3722143 0.0002584 0.0001727 0.0002522 -0.196767 0.01286 0.0001832 0.0134162 0.025406 244.9821419|0.0006479|246.856198|0.0146724|-1.8698863|128.5818893 0.000001347 -0.000002947 -0.000006101 0.000001512 0.000002897 0.000005861 0.000009462 -0.000003875 -0.000007081 0.000007721 0.000005114 0.000005516 -0.000001939 -0.000000837 -0.000000498 -0.000022569 0.000002172 0.000004740 -0.000022194 0.000002607 -0.000003854 0.000076627 -0.000005665 -0.000001255 -0.000052303 0.000001922 -0.000001556 0.000005776 -0.000000683 0.000007794 0.000004896 -0.000000241 -0.000005972 -0.000005655 0.000012458 0.000003115 -0.000004871 -0.000012647 -0.000001237 0.000002189 -0.000000274 0.000000528 295.33469999999994 AuxInfo=1/0/N:9;10;11;12;13;14;1;2;3;4;5;8;6;7/rA:14nCl0Cl0Cl0Cl0Cl0O0O0N0C0C0C0C0C0C0/rB:;;;;;;;;;;;;;/rC:-1.4794,2.6899,-.1321;-1.4786,-2.6903,.1317;1.6939,-2.7213,.1374;1.6931,2.7218,-.137;3.2637,.0005,.0004;-3.2692,.2218,1.0626;-3.2689,-.2229,-1.0634;-2.7154,-.0005,-.0003;-1.2326,-.0002,-.0002;-.566,1.2166,-.055;-.5656,-1.2168,.0548;.8338,-1.2177,.0593;.8334,1.2179,-.0592;1.5288,.0002,.0002; Gaussian 16 14-Dec-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 36 C1[X(C6Cl5NO2)] 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 0 295.33469999999994 AuxInfo=1/0/N:9;10;11;12;13;14;1;2;3;4;5;8;6;7/rA:14nCl0Cl0Cl0Cl0Cl0O0O0N0C0C0C0C0C0C0/rB:;;;;;;;;;;;;;/rC:-1.4794,2.6899,-.1321;-1.4786,-2.6903,.1317;1.6939,-2.7213,.1374;1.6931,2.7218,-.137;3.2637,.0005,.0004;-3.2692,.2218,1.0626;-3.2689,-.2229,-1.0634;-2.7154,-.0005,-.0003;-1.2326,-.0002,-.0002;-.566,1.2166,-.055;-.5656,-1.2168,.0548;.8338,-1.2177,.0593;.8334,1.2179,-.0592;1.5288,.0002,.0002; oldchk=/home/apulgar/almacen/pesticidas/F2-F4/quintozene/gaussian/water/CONF1/o #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 quintozene CONF1 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 35 35 35 35 35 16 16 14 12 12 12 12 12 12 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 3 3 3 3 3 0 0 2 0 0 0 0 0 0 14.2400000 14.2400000 14.2400000 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 362 A 348 A 348 589 362 72 72 1487.4275720545 14 14 14 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 -0.0191052744 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.386664 0.000000 6.278781 3.172684 0.000000 3.172701 6.278778 5.449963 0.000000 5.454060 5.454062 3.144976 3.144951 0.000000 3.274491 3.543062 5.843827 5.684534 6.622350 0.000000 3.543112 3.274429 5.684514 5.843891 6.622378 2.172038 0.000000 2.963588 2.963573 5.183092 5.183108 5.979087 1.218987 1.218989 0.000000 2.704578 2.704577 3.998489 3.998493 4.496277 2.307918 2.307918 1.482810 0.000000 1.735146 4.016439 4.544361 2.715892 4.018498 3.089646 3.224069 2.470657 1.388510 0.000000 4.016439 1.735147 2.715885 4.544357 4.018499 3.224045 3.089617 2.470650 1.388509 2.435858 0.000000 4.544924 2.742421 1.734000 4.036894 2.718804 4.462397 4.368291 3.752600 2.399115 2.810374 1.399413 0.000000 2.742422 4.544921 4.036901 1.734000 2.718801 4.368302 4.462422 3.752604 2.399113 1.399413 2.810370 2.438513 0.000000 4.037470 4.037468 2.729959 2.729949 1.734809 4.919269 4.919281 4.244278 2.761468 2.423022 2.423020 1.403563 1.403564 0.000000 C6Cl5NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 295.33469999999994 AuxInfo=1/0/N:9;10;11;12;13;14;1;2;3;4;5;8;6;7/rA:14nCl0Cl0Cl0Cl0Cl0O0O0N0C0C0C0C0C0C0/rB:;;;;;;;;;;;;;/rC:-1.4543,2.6934,-.0138;-1.4545,-2.6932,.0138;1.7181,-2.725,.0177;1.7183,2.7249,-.0177;3.2883,-.0001,0;-3.2444,.1756,1.0718;-3.2444,-.1754,-1.0717;-2.6908,.0001,0;-1.208,0,0;-.5412,1.218,-.0015;-.5412,-1.2179,.0014;.8582,-1.2193,.0058;.8582,1.2192,-.0058;1.5535,0,0; 0.4450077 0.3952790 0.2159150 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= 348 RedAO= T EigKep= 1.38D-06 NBF= 348 NBsUse= 346 1.00D-06 EigRej= 3.92D-07 NBFU= 346 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= 354 354 354 354 354 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 1 1 -2734.95292743788 -2734.95292744 1 2.728018922042e+03 -9.455173458448e+03 2.504782978380e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246458491 LenY= 4246327006 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. PT264.300S 2022-12-14T23:09:50.000 -101.59487 -101.59487 -101.58961 -101.58961 -101.58933 -19.20684 -19.20681 -14.59823 -10.29801 -10.29801 -10.29553 -10.29366 -10.29359 -10.28731 -9.50935 -9.50934 -9.50415 -9.50414 -9.50391 -7.27452 -7.27452 -7.26927 -7.26927 -7.26902 -7.26393 -7.26393 -7.26340 -7.26340 -7.25889 -7.25889 -7.25871 -7.25809 -7.25809 -7.25781 -1.28474 -1.11174 -0.98432 -0.93860 -0.93005 -0.89352 -0.88061 -0.86140 -0.81943 -0.76133 -0.72599 -0.65654 -0.63736 -0.59978 -0.59557 -0.56516 -0.54485 -0.53301 -0.49741 -0.48778 -0.48113 -0.46248 -0.44745 -0.42235 -0.41241 -0.37754 -0.37403 -0.36758 -0.36522 -0.36115 -0.35842 -0.35517 -0.35469 -0.34511 -0.33552 -0.32457 -0.28457 -0.27759 -0.12230 -0.07343 -0.07150 -0.07021 -0.01618 -0.00492 0.00176 0.01860 0.02274 0.02713 0.02886 0.04511 0.04608 0.06179 0.06211 0.06707 0.07363 0.07495 0.07939 0.08455 0.08649 0.09403 0.09631 0.10216 0.10684 0.11059 0.11214 0.12651 0.13273 0.13571 0.14077 0.14484 0.14956 0.15570 0.15742 0.15809 0.16715 0.16952 0.18550 0.18826 0.19347 0.19565 0.20478 0.20905 0.21635 0.21640 0.21998 0.22227 0.23190 0.23291 0.23721 0.24536 0.25972 0.26860 0.27110 0.27417 0.27443 0.28193 0.28672 0.28753 0.29164 0.29501 0.30492 0.30643 0.33630 0.36284 0.37238 0.37774 0.40083 0.41201 0.41392 0.42162 0.42715 0.43172 0.44295 0.44594 0.45400 0.45643 0.45652 0.47044 0.47498 0.48046 0.48230 0.48252 0.49233 0.49388 0.51385 0.54501 0.56219 0.58077 0.58256 0.59488 0.59579 0.60197 0.60332 0.60975 0.63640 0.64080 0.66166 0.73661 0.75601 0.76794 0.77855 0.78060 0.79670 0.82107 0.82373 0.82476 0.82687 0.83002 0.83216 0.84085 0.84223 0.84354 0.84906 0.85303 0.86861 0.87728 0.87860 0.89618 0.89737 0.90788 0.90927 0.92146 0.92374 0.93332 0.94106 0.94612 0.94993 0.96979 0.97991 1.01569 1.03766 1.05167 1.05807 1.06545 1.07412 1.11511 1.14062 1.14892 1.15800 1.16329 1.18719 1.19515 1.21935 1.25239 1.25271 1.26439 1.26614 1.27979 1.28306 1.28383 1.29241 1.33405 1.37810 1.39356 1.44372 1.46879 1.49019 1.54723 1.63686 1.64111 1.65870 1.67605 1.72250 1.72675 1.74447 1.76521 1.78216 1.79420 1.82609 1.85878 1.86839 1.92264 1.97250 2.06447 2.09837 2.18469 2.21305 2.21381 2.22004 2.22566 2.24116 2.24503 2.26307 2.26493 2.29367 2.31359 2.32640 2.34399 2.37989 2.38504 2.40347 2.42153 2.44494 2.45838 2.49523 2.50683 2.55269 2.58432 2.59948 2.63711 2.65712 2.72281 2.72698 2.75133 2.76886 2.82754 2.83810 2.84241 2.84810 3.02925 3.04319 3.06547 3.09870 3.11713 3.12118 3.15983 3.21960 3.26988 3.30572 3.35343 3.44831 3.50480 3.52504 3.58996 3.66651 3.78699 3.85068 3.89717 3.90318 4.45770 4.64310 4.78955 4.96035 5.00939 5.03801 5.13449 5.63583 6.20164 9.69041 9.77378 9.78334 9.79714 9.80008 23.22530 23.76124 23.77564 23.91255 23.92519 24.01041 25.75129 25.77309 25.82154 25.83933 25.91786 26.05304 26.06561 26.15828 26.17663 26.28245 26.41671 26.51582 26.68577 26.74137 27.01916 35.35944 49.86143 49.93179 215.67413 215.76779 215.77972 215.79526 215.79816 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Cl Cl Cl Cl Cl O O N C C C C C C 0.406045 0.406037 0.656530 0.656534 0.597201 -0.005083 -0.005090 0.036195 -2.078321 0.074309 0.074271 -0.193451 -0.193574 -0.431602 -0.00000 3.6053 -0.0000 -0.0001 3.6053 -126.5908 -108.8117 -116.0734 0.0003 0.0001 -0.7801 -9.4322 8.3470 1.0852 0.0003 0.0001 -0.7801 60.9828 0.0004 0.0001 -7.4313 -0.0012 0.0004 7.5292 -0.0003 0.0003 2.3811 -2995.9503 -2392.3935 -204.3092 0.0077 0.0011 -0.0017 -0.5667 0.0006 -0.2297 -836.9954 -546.0700 -461.8539 -7.6553 0.0012 0.0009 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-332 APULGAR 2022-12-14T00:00:00.000 0 Wavefunction quintozene CONF1 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2734.9529274 RMSD=5.465e-09 Dipole=1.4184218,0.0002657,0.0001438 Quadrupole=-7.0125942,6.1445649,0.8680293,-0.002245,-0.000707,-0.8143056 PG=C01 [X(C6Cl5N1O2)] 0 -1.4794202684 2.6898551261 -0.1321036705 0 -1.4785807184 -2.690345148 0.1317073968 0 1.6939475366 -2.7212636124 0.1373867099 0 1.6931164867 2.7217888686 -0.1369822199 0 3.2636508166 0.0005264449 0.0003921766 0 -3.2692035581 0.2217512081 1.0626485603 0 -3.2689098181 -0.2228881063 -1.0633908164 0 -2.7154363228 -0.0004520645 -0.0003178401 0 -1.2326264151 -0.000205613 -0.0001662576 0 -0.5660280384 1.2165952272 -0.0549567757 0 -0.5656460326 -1.2167903643 0.0547588941 0 0.8337590209 -1.2176890952 0.0593067826 0 0.8333780052 1.2179432984 -0.0591753198 0 1.5288418802 0.0002397507 0.0001511584 Gaussian 16 14-Dec-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 36 C1[X(C6Cl5NO2)] 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 0 295.33469999999994 AuxInfo=1/0/N:9;10;11;12;13;14;1;2;3;4;5;8;6;7/rA:14nCl0Cl0Cl0Cl0Cl0O0O0N0C0C0C0C0C0C0/rB:;;;;;;;;;;;;;/rC:-1.4794,2.6899,-.1321;-1.4786,-2.6903,.1317;1.6939,-2.7213,.1374;1.6931,2.7218,-.137;3.2637,.0005,.0004;-3.2692,.2218,1.0626;-3.2689,-.2229,-1.0634;-2.7154,-.0005,-.0003;-1.2326,-.0002,-.0002;-.566,1.2166,-.055;-.5656,-1.2168,.0548;.8338,-1.2177,.0593;.8334,1.2179,-.0592;1.5288,.0002,.0002; oldchk=/home/apulgar/almacen/pesticidas/F2-F4/quintozene/gaussian/water/CONF1/o #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 quintozene CONF1 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 35 35 35 35 35 16 16 14 12 12 12 12 12 12 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 3 3 3 3 3 0 0 2 0 0 0 0 0 0 14.2400000 14.2400000 14.2400000 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 362 A 348 A 348 589 362 72 72 1487.4275720545 14 14 14 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 -0.0191052744 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.386664 0.000000 6.278781 3.172684 0.000000 3.172701 6.278778 5.449963 0.000000 5.454060 5.454062 3.144976 3.144951 0.000000 3.274491 3.543062 5.843827 5.684534 6.622350 0.000000 3.543112 3.274429 5.684514 5.843891 6.622378 2.172038 0.000000 2.963588 2.963573 5.183092 5.183108 5.979087 1.218987 1.218989 0.000000 2.704578 2.704577 3.998489 3.998493 4.496277 2.307918 2.307918 1.482810 0.000000 1.735146 4.016439 4.544361 2.715892 4.018498 3.089646 3.224069 2.470657 1.388510 0.000000 4.016439 1.735147 2.715885 4.544357 4.018499 3.224045 3.089617 2.470650 1.388509 2.435858 0.000000 4.544924 2.742421 1.734000 4.036894 2.718804 4.462397 4.368291 3.752600 2.399115 2.810374 1.399413 0.000000 2.742422 4.544921 4.036901 1.734000 2.718801 4.368302 4.462422 3.752604 2.399113 1.399413 2.810370 2.438513 0.000000 4.037470 4.037468 2.729959 2.729949 1.734809 4.919269 4.919281 4.244278 2.761468 2.423022 2.423020 1.403563 1.403564 0.000000 C6Cl5NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 295.33469999999994 AuxInfo=1/0/N:9;10;11;12;13;14;1;2;3;4;5;8;6;7/rA:14nCl0Cl0Cl0Cl0Cl0O0O0N0C0C0C0C0C0C0/rB:;;;;;;;;;;;;;/rC:-1.4543,2.6934,-.0138;-1.4545,-2.6932,.0138;1.7181,-2.725,.0177;1.7183,2.7249,-.0177;3.2883,-.0001,0;-3.2444,.1756,1.0718;-3.2444,-.1754,-1.0717;-2.6908,.0001,0;-1.208,0,0;-.5412,1.218,-.0015;-.5412,-1.2179,.0014;.8582,-1.2193,.0058;.8582,1.2192,-.0058;1.5535,0,0; 0.4450077 0.3952790 0.2159150 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= 348 RedAO= T EigKep= 1.38D-06 NBF= 348 NBsUse= 346 1.00D-06 EigRej= 3.92D-07 NBFU= 346 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= 354 354 354 354 354 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 1 1 -2734.95292743788 -2734.95292744 1 2.728018922042e+03 -9.455173458448e+03 2.504782978380e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246458491 LenY= 4246327006 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 3.3959 365.10 0.0050 0.000 67 73 0.12427 69 73 -0.20747 71 73 0.65917 -2734.82813101 2 Singlet-A 3.4400 360.42 0.0016 0.000 72 73 0.70619 3 Singlet-A 4.4303 279.85 0.0016 0.000 63 73 -0.17696 65 73 -0.11209 67 73 0.45043 69 73 -0.42350 71 73 -0.24297 4 Singlet-A 4.4906 276.10 0.0008 0.000 60 73 0.13404 61 73 0.16030 64 73 0.26495 66 73 0.57187 68 73 0.23409 5 Singlet-A 4.6068 269.13 0.0073 0.000 71 75 0.42457 71 76 -0.11748 72 74 0.55112 6 Singlet-A 4.6447 266.94 0.0000 0.000 72 75 0.22552 72 76 0.66671 7 Singlet-A 4.8267 256.87 0.0001 0.000 71 75 0.20919 71 76 0.67136 8 Singlet-A 4.8859 253.76 0.0001 0.000 65 73 -0.15332 70 73 0.68406 9 Singlet-A 5.1425 241.10 0.0016 0.000 63 73 -0.10864 67 73 0.40749 69 73 0.45873 71 74 0.19289 72 75 -0.23146 10 Singlet-A 5.1689 239.86 0.0153 0.000 67 73 0.18371 69 73 0.23958 71 74 -0.40140 72 75 0.46169 72 76 -0.16023 PT6546.300S 2022-12-14T23:14:25.000 -101.59487 -101.59487 -101.58961 -101.58961 -101.58933 -19.20684 -19.20681 -14.59823 -10.29801 -10.29801 -10.29553 -10.29366 -10.29359 -10.28731 -9.50935 -9.50934 -9.50415 -9.50414 -9.50391 -7.27452 -7.27452 -7.26927 -7.26927 -7.26902 -7.26393 -7.26393 -7.26340 -7.26340 -7.25889 -7.25889 -7.25871 -7.25809 -7.25809 -7.25781 -1.28474 -1.11174 -0.98432 -0.93860 -0.93005 -0.89352 -0.88061 -0.86140 -0.81943 -0.76133 -0.72599 -0.65654 -0.63736 -0.59978 -0.59557 -0.56516 -0.54485 -0.53301 -0.49741 -0.48778 -0.48113 -0.46248 -0.44745 -0.42235 -0.41241 -0.37754 -0.37403 -0.36758 -0.36522 -0.36115 -0.35842 -0.35517 -0.35469 -0.34511 -0.33552 -0.32457 -0.28457 -0.27759 -0.12230 -0.07343 -0.07150 -0.07021 -0.01618 -0.00492 0.00176 0.01860 0.02274 0.02713 0.02886 0.04511 0.04608 0.06179 0.06211 0.06707 0.07363 0.07495 0.07939 0.08455 0.08649 0.09403 0.09631 0.10216 0.10684 0.11059 0.11214 0.12651 0.13273 0.13571 0.14077 0.14484 0.14956 0.15570 0.15742 0.15809 0.16715 0.16952 0.18550 0.18826 0.19347 0.19565 0.20478 0.20905 0.21635 0.21640 0.21998 0.22227 0.23190 0.23291 0.23721 0.24536 0.25972 0.26860 0.27110 0.27417 0.27443 0.28193 0.28672 0.28753 0.29164 0.29501 0.30492 0.30643 0.33630 0.36284 0.37238 0.37774 0.40083 0.41201 0.41392 0.42162 0.42715 0.43172 0.44295 0.44594 0.45400 0.45643 0.45652 0.47044 0.47498 0.48046 0.48230 0.48252 0.49233 0.49388 0.51385 0.54501 0.56219 0.58077 0.58256 0.59488 0.59579 0.60197 0.60332 0.60975 0.63640 0.64080 0.66166 0.73661 0.75601 0.76794 0.77855 0.78060 0.79670 0.82107 0.82373 0.82476 0.82687 0.83002 0.83216 0.84085 0.84223 0.84354 0.84906 0.85303 0.86861 0.87728 0.87860 0.89618 0.89737 0.90788 0.90927 0.92146 0.92374 0.93332 0.94106 0.94612 0.94993 0.96979 0.97991 1.01569 1.03766 1.05167 1.05807 1.06545 1.07412 1.11511 1.14062 1.14892 1.15800 1.16329 1.18719 1.19515 1.21935 1.25239 1.25271 1.26439 1.26614 1.27979 1.28306 1.28383 1.29241 1.33405 1.37810 1.39356 1.44372 1.46879 1.49019 1.54723 1.63686 1.64111 1.65870 1.67605 1.72250 1.72675 1.74447 1.76521 1.78216 1.79420 1.82609 1.85878 1.86839 1.92264 1.97250 2.06447 2.09837 2.18469 2.21305 2.21381 2.22004 2.22566 2.24116 2.24503 2.26307 2.26493 2.29367 2.31359 2.32640 2.34399 2.37989 2.38504 2.40347 2.42153 2.44494 2.45838 2.49523 2.50683 2.55269 2.58432 2.59948 2.63711 2.65712 2.72281 2.72698 2.75133 2.76886 2.82754 2.83810 2.84241 2.84810 3.02925 3.04319 3.06547 3.09870 3.11713 3.12118 3.15983 3.21960 3.26988 3.30572 3.35343 3.44831 3.50480 3.52504 3.58996 3.66651 3.78699 3.85068 3.89717 3.90318 4.45770 4.64310 4.78955 4.96035 5.00939 5.03801 5.13449 5.63583 6.20164 9.69041 9.77378 9.78334 9.79714 9.80008 23.22530 23.76124 23.77564 23.91255 23.92519 24.01041 25.75129 25.77309 25.82154 25.83933 25.91786 26.05304 26.06561 26.15828 26.17663 26.28245 26.41671 26.51582 26.68577 26.74137 27.01916 35.35944 49.86143 49.93179 215.67413 215.76779 215.77972 215.79526 215.79816 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Cl Cl Cl Cl Cl O O N C C C C C C 0.406045 0.406037 0.656530 0.656534 0.597201 -0.005083 -0.005090 0.036195 -2.078321 0.074309 0.074271 -0.193451 -0.193574 -0.431602 -0.00000 3.6053 -0.0000 -0.0001 3.6053 -126.5908 -108.8117 -116.0734 0.0003 0.0001 -0.7801 -9.4322 8.3470 1.0852 0.0003 0.0001 -0.7801 60.9828 0.0004 0.0001 -7.4313 -0.0012 0.0004 7.5292 -0.0003 0.0003 2.3811 -2995.9503 -2392.3935 -204.3092 0.0077 0.0011 -0.0017 -0.5667 0.0006 -0.2297 -836.9954 -546.0700 -461.8539 -7.6553 0.0012 0.0009 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-332 APULGAR 2022-12-14T00:00:00.000 0 Electronic spectrum quintozene CONF1 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2734.9529274 RMSD=4.547e-09 PG=C01 [X(C6Cl5N1O2)] 0 -1.4794202684 2.6898551261 -0.1321036705 0 -1.4785807184 -2.690345148 0.1317073968 0 1.6939475366 -2.7212636124 0.1373867099 0 1.6931164867 2.7217888686 -0.1369822199 0 3.2636508166 0.0005264449 0.0003921766 0 -3.2692035581 0.2217512081 1.0626485603 0 -3.2689098181 -0.2228881063 -1.0633908164 0 -2.7154363228 -0.0004520645 -0.0003178401 0 -1.2326264151 -0.000205613 -0.0001662576 0 -0.5660280384 1.2165952272 -0.0549567757 0 -0.5656460326 -1.2167903643 0.0547588941 0 0.8337590209 -1.2176890952 0.0593067826 0 0.8333780052 1.2179432984 -0.0591753198 0 1.5288418802 0.0002397507 0.0001511584 Gaussian 16 14-Dec-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 36 C1[X(C6Cl5NO2)] 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 0 295.33469999999994 AuxInfo=1/0/N:9;10;11;12;13;14;1;2;3;4;5;8;6;7/rA:14nCl0Cl0Cl0Cl0Cl0O0O0N0C0C0C0C0C0C0/rB:;;;;;;;;;;;;;/rC:-1.4794,2.6899,-.1321;-1.4786,-2.6903,.1317;1.6939,-2.7213,.1374;1.6931,2.7218,-.137;3.2637,.0005,.0004;-3.2692,.2218,1.0626;-3.2689,-.2229,-1.0634;-2.7154,-.0005,-.0003;-1.2326,-.0002,-.0002;-.566,1.2166,-.055;-.5656,-1.2168,.0548;.8338,-1.2177,.0593;.8334,1.2179,-.0592;1.5288,.0002,.0002; oldchk=/home/apulgar/almacen/pesticidas/F2-F4/quintozene/gaussian/water/CONF1/o #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 quintozene CONF1 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 35 35 35 35 35 16 16 14 12 12 12 12 12 12 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 3 3 3 3 3 0 0 2 0 0 0 0 0 0 14.2400000 14.2400000 14.2400000 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 670 A 586 A 586 897 670 72 72 1487.4275720545 14 14 14 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 -0.0191052744 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.386664 0.000000 6.278781 3.172684 0.000000 3.172701 6.278778 5.449963 0.000000 5.454060 5.454062 3.144976 3.144951 0.000000 3.274491 3.543062 5.843827 5.684534 6.622350 0.000000 3.543112 3.274429 5.684514 5.843891 6.622378 2.172038 0.000000 2.963588 2.963573 5.183092 5.183108 5.979087 1.218987 1.218989 0.000000 2.704578 2.704577 3.998489 3.998493 4.496277 2.307918 2.307918 1.482810 0.000000 1.735146 4.016439 4.544361 2.715892 4.018498 3.089646 3.224069 2.470657 1.388510 0.000000 4.016439 1.735147 2.715885 4.544357 4.018499 3.224045 3.089617 2.470650 1.388509 2.435858 0.000000 4.544924 2.742421 1.734000 4.036894 2.718804 4.462397 4.368291 3.752600 2.399115 2.810374 1.399413 0.000000 2.742422 4.544921 4.036901 1.734000 2.718801 4.368302 4.462422 3.752604 2.399113 1.399413 2.810370 2.438513 0.000000 4.037470 4.037468 2.729959 2.729949 1.734809 4.919269 4.919281 4.244278 2.761468 2.423022 2.423020 1.403563 1.403564 0.000000 C6Cl5NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 295.33469999999994 AuxInfo=1/0/N:9;10;11;12;13;14;1;2;3;4;5;8;6;7/rA:14nCl0Cl0Cl0Cl0Cl0O0O0N0C0C0C0C0C0C0/rB:;;;;;;;;;;;;;/rC:-1.4543,2.6934,-.0138;-1.4545,-2.6932,.0138;1.7181,-2.725,.0177;1.7183,2.7249,-.0177;3.2883,-.0001,0;-3.2444,.1756,1.0718;-3.2444,-.1754,-1.0717;-2.6908,.0001,0;-1.208,0,0;-.5412,1.218,-.0015;-.5412,-1.2179,.0014;.8582,-1.2193,.0058;.8582,1.2192,-.0058;1.5535,0,0; 0.4450077 0.3952790 0.2159150 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= 586 RedAO= T EigKep= 1.63D-06 NBF= 586 NBsUse= 582 1.00D-06 EigRej= 9.66D-07 NBFU= 582 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= 656 656 656 656 656 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 1 1 -2734.95296416560 -2734.98274347294 -0.029779307334 -2735.01178316463 -0.029039691696 -2735.01299055788 -0.001207393250 -2735.01309414268 -0.000103584794 -2735.01309671129 -0.000002568612 -2735.01309782165 -0.000001110362 -2735.01309784803 -0.000000026380 -2735.01309785729 -0.000000009260 -2735.01309785775 -0.000000000461 -2735.01309785793 -0.000000000172 -2735.01309785776 0.000000000164 -2735.01309786 12 2.727756662017e+03 -9.455536090651e+03 2.505347700188e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245813259 LenY= 4245363689 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. PT7517.400S 2022-12-14T23:19:40.000 -101.59173 -101.59172 -101.58665 -101.58665 -101.58633 -19.20463 -19.20462 -14.59490 -10.29430 -10.29429 -10.29174 -10.29000 -10.28991 -10.28365 -9.50630 -9.50628 -9.50123 -9.50122 -9.50091 -7.27068 -7.27068 -7.26555 -7.26555 -7.26523 -7.26133 -7.26133 -7.26073 -7.26073 -7.25642 -7.25642 -7.25616 -7.25560 -7.25560 -7.25525 -1.27787 -1.10566 -0.97905 -0.93344 -0.92491 -0.88885 -0.87611 -0.85721 -0.81524 -0.75771 -0.72221 -0.65270 -0.63429 -0.59545 -0.59222 -0.56299 -0.54085 -0.52964 -0.49392 -0.48411 -0.47925 -0.45865 -0.44351 -0.42095 -0.41079 -0.37601 -0.37214 -0.36548 -0.36377 -0.35950 -0.35627 -0.35299 -0.35274 -0.34299 -0.33416 -0.32241 -0.28255 -0.27563 -0.11857 -0.07335 -0.07220 -0.06995 -0.01714 -0.00597 -0.00009 0.01664 0.02071 0.02562 0.02661 0.04459 0.04496 0.05858 0.05941 0.06569 0.06779 0.07175 0.07683 0.08183 0.08404 0.09035 0.09261 0.09640 0.10212 0.10769 0.10831 0.12431 0.13071 0.13233 0.13753 0.14154 0.14532 0.15072 0.15095 0.15213 0.15619 0.16550 0.17011 0.17132 0.17656 0.18356 0.18443 0.19636 0.19961 0.20238 0.20929 0.21155 0.21595 0.21749 0.22238 0.23133 0.23362 0.24158 0.24959 0.25429 0.25644 0.26437 0.26804 0.26862 0.27106 0.27732 0.27909 0.28906 0.28991 0.29283 0.29773 0.30321 0.31600 0.31684 0.32406 0.32599 0.32808 0.34366 0.34604 0.35591 0.36879 0.36921 0.37012 0.37462 0.37975 0.38221 0.39387 0.39644 0.40217 0.40806 0.40945 0.41279 0.41839 0.42288 0.43408 0.43474 0.43720 0.44159 0.44856 0.45032 0.46424 0.46848 0.47516 0.48334 0.49233 0.50139 0.50435 0.52694 0.52782 0.53053 0.54181 0.55862 0.56538 0.57425 0.57984 0.59068 0.59229 0.59751 0.59847 0.60015 0.60293 0.61238 0.61364 0.61621 0.61798 0.62898 0.63560 0.64873 0.67754 0.68822 0.69730 0.71314 0.73007 0.74565 0.74592 0.75326 0.77228 0.78778 0.79083 0.80784 0.82513 0.84089 0.84386 0.87139 0.87317 0.90113 0.91567 0.92556 0.94082 0.94903 0.95137 0.97089 0.97545 0.97892 0.98869 0.98980 1.01096 1.02719 1.02842 1.03245 1.03595 1.05830 1.06938 1.08210 1.08650 1.08718 1.08953 1.09886 1.10062 1.10394 1.11044 1.12028 1.13009 1.13381 1.13584 1.13830 1.14443 1.15107 1.15812 1.16691 1.17389 1.17611 1.17970 1.18108 1.19484 1.20075 1.20849 1.21882 1.22014 1.25285 1.26039 1.28108 1.28523 1.28850 1.29497 1.31001 1.31100 1.32008 1.32290 1.32942 1.33502 1.35120 1.36037 1.37779 1.38482 1.38826 1.39073 1.40685 1.41258 1.42963 1.45001 1.45904 1.47972 1.49596 1.50808 1.51485 1.52032 1.53605 1.53932 1.54156 1.56998 1.58188 1.59366 1.59789 1.61755 1.62072 1.67453 1.70285 1.71823 1.76236 1.79254 1.79964 1.82285 1.82302 1.84766 1.88037 1.89832 1.91758 1.93687 1.94904 2.01483 2.02726 2.03001 2.04257 2.04342 2.04465 2.04888 2.05364 2.06826 2.07162 2.07513 2.08437 2.09058 2.09328 2.10247 2.10312 2.11080 2.12053 2.12689 2.13743 2.16850 2.16857 2.17518 2.19187 2.19521 2.21202 2.21251 2.22808 2.23517 2.24231 2.25367 2.25813 2.26005 2.28485 2.29391 2.30206 2.31818 2.33513 2.34876 2.36413 2.38635 2.40849 2.42530 2.44660 2.46951 2.49724 2.51805 2.52927 2.53063 2.54853 2.56521 2.57810 2.60362 2.61891 2.63322 2.63372 2.66225 2.66493 2.68376 2.70186 2.71216 2.76697 2.77502 2.78035 2.79032 2.79792 2.81096 2.83125 2.86386 2.87398 2.88151 2.89450 2.92187 2.92407 2.94516 2.95526 2.97077 2.99645 3.06849 3.06995 3.13128 3.14054 3.16465 3.18030 3.18638 3.19105 3.19223 3.21960 3.22283 3.24336 3.25469 3.25670 3.27059 3.30607 3.31148 3.35521 3.37823 3.40061 3.41718 3.42653 3.44941 3.46805 3.48096 3.52720 3.55077 3.56120 3.60129 3.61123 3.61202 3.61693 3.62437 3.68668 3.72039 3.74309 3.76504 3.83993 3.85192 3.87455 3.96157 3.96191 4.00112 4.01879 4.04751 4.07390 4.08711 4.09748 4.11825 4.20390 4.22583 4.24647 4.24710 4.27337 4.34055 4.34975 4.42842 4.44101 4.52475 4.57234 4.59246 4.69587 4.77343 4.80240 4.82242 4.94006 4.95360 4.98814 4.99465 5.03071 5.03850 5.04918 5.05709 5.09627 5.10774 5.12257 5.13613 5.14448 5.16152 5.17589 5.18564 5.20384 5.20592 5.22230 5.22460 5.23652 5.25568 5.25661 5.26427 5.27440 5.31151 5.31832 5.32754 5.37027 5.39658 5.39947 5.44556 5.46630 5.54794 5.55075 5.62513 5.62821 5.69661 5.73721 5.78875 5.79514 5.86700 5.89207 5.92372 6.09829 6.21596 6.33626 6.37173 6.48464 7.03793 7.05086 7.06032 7.07472 7.11736 7.14462 7.16932 7.22567 7.23925 7.25412 7.33825 7.35114 7.37187 7.37299 7.40464 7.55465 7.55991 7.59212 7.62136 7.77677 7.80879 7.81161 7.82199 7.84311 7.85988 7.88185 7.98887 8.16449 8.18588 8.30109 8.32092 8.46708 9.28728 9.91892 9.97612 10.08471 10.10279 10.33157 10.36651 10.38216 10.71053 11.04081 11.16409 14.26693 14.29041 14.29265 14.30677 14.55120 14.59568 14.63852 14.85932 14.94943 15.38533 23.69493 24.78053 24.79201 25.22373 25.25255 25.64536 25.84041 25.90627 26.05607 26.11785 26.65352 26.70213 26.91379 27.10813 27.11767 27.20066 27.89007 28.22898 28.45723 28.64712 28.85536 36.14511 50.29609 50.45393 215.92681 215.98309 216.08654 216.10683 216.45883 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Cl Cl Cl Cl Cl O O N C C C C C C -0.347190 -0.347211 -0.173115 -0.173116 -0.184768 -0.464698 -0.464690 0.356785 -1.308826 1.098612 1.098575 0.522154 0.522046 -0.134560 -0.00000 3.4757 -0.0000 -0.0001 3.4757 -125.5877 -108.4498 -115.0854 0.0003 0.0001 -0.7018 -9.2134 7.9245 1.2889 0.0003 0.0001 -0.7018 57.4920 0.0005 0.0002 -7.3366 -0.0012 0.0003 6.5510 -0.0002 0.0003 2.1555 -2975.0344 -2387.5862 -201.4239 0.0073 0.0012 -0.0016 -0.3013 0.0005 -0.0832 -836.0384 -538.9472 -458.8589 -6.8342 0.0011 0.0008 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-332 APULGAR 2022-12-14T00:00:00.000 0 Single Point quintozene CONF1 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2735.0130979 RMSD=5.040e-09 Dipole=1.3674522,0.0002564,0.000136 Quadrupole=-6.849956,5.836453,1.0135031,-0.002167,-0.0007208,-0.7359243 PG=C01 [X(C6Cl5N1O2)] 0 -1.4794202684 2.6898551261 -0.1321036705 0 -1.4785807184 -2.690345148 0.1317073968 0 1.6939475366 -2.7212636124 0.1373867099 0 1.6931164867 2.7217888686 -0.1369822199 0 3.2636508166 0.0005264449 0.0003921766 0 -3.2692035581 0.2217512081 1.0626485603 0 -3.2689098181 -0.2228881063 -1.0633908164 0 -2.7154363228 -0.0004520645 -0.0003178401 0 -1.2326264151 -0.000205613 -0.0001662576 0 -0.5660280384 1.2165952272 -0.0549567757 0 -0.5656460326 -1.2167903643 0.0547588941 0 0.8337590209 -1.2176890952 0.0593067826 0 0.8333780052 1.2179432984 -0.0591753198 0 1.5288418802 0.0002397507 0.0001511584