Gaussian 09 GINC-KIMIK2030 CBGUSER 000176889 EM64L-G09RevD.01 15-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 195.00169999999991 0 1 AuxInfo=1/0/N:12,11,8,6,10,7,9,5,4,2,1,3/CRV:1.2,2.2,3.3,4.3,6.3,7.3,8.3,9.3/rA:18ClClOC3C3C3C3C3C3CC2C2HHHHHH/rB:;;s3;s1s4;s4;s5;s6;s2s7s8;s3;s10;s11;s6;s7;s8;s10;s10;s12;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7776.inp" -scrdir="/scratch/" chk=000176889.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000176889 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 35 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 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 3 3 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 2 3 3 4 4 5 6 6 7 7 8 8 10 10 10 11 12 5 9 4 10 5 6 7 8 13 9 14 9 15 11 16 17 12 18 1.7253 1.721 1.3631 1.4258 1.3948 1.3949 1.3948 1.3948 1.0866 1.3949 1.0881 1.3949 1.087 1.4633 1.0976 1.0958 1.2003 1.0651 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 3 3 5 1 1 4 4 4 8 5 5 9 6 6 9 2 2 7 3 3 3 11 11 16 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 10 5 6 6 4 7 7 8 13 13 9 14 14 9 15 15 7 8 8 11 16 17 16 17 17 117.0011 121.2552 118.7442 120.0006 120.9634 119.0347 120.0019 119.9968 120.9384 119.0623 120.0056 120.0785 119.9159 120.0046 119.1975 120.7978 120.0437 119.9657 119.9906 110.5057 110.6178 108.6805 109.1105 109.6697 108.2186 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A26 A27 A28 A29 10 11 10 11 11 12 11 12 12 18 12 18 1 1 1 1 -1 -1 -2 -2 180.0767 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.987 179.9281 179.9941 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 10 10 4 4 4 3 3 6 6 3 3 5 5 1 1 4 4 4 4 13 13 5 5 14 14 6 6 15 15 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 4 4 10 10 10 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 5 6 11 16 17 1 7 1 7 8 13 8 13 9 14 9 14 9 15 9 15 2 8 2 8 2 7 2 7 119.9615 -60.0015 -152.3277 -31.3859 87.2877 0.0204 -179.9533 179.9829 0.0093 179.945 -0.6377 -0.0185 179.3988 -179.9709 -0.002 0.0033 179.9722 0.0152 179.889 -179.413 0.4607 179.9332 -0.0066 -0.0357 -179.9755 -179.9425 -0.0027 0.1858 -179.8743 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 86 108 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4278 NPrTT= 21178 LenC2= 3823 LenP2D= 12840. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 5.06D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00353 0.01670 0.02128 0.02155 0.02157 0.02157 0.02157 0.02158 0.02161 0.02182 0.02297 0.02460 0.03889 0.06188 0.07179 0.10552 0.10769 0.13901 0.15505 0.16017 0.16139 0.16503 0.18060 0.22485 0.23451 0.24507 0.24933 0.25011 0.25134 0.27779 0.33213 0.33687 0.34067 0.34442 0.35098 0.35307 0.36040 0.36553 0.37965 0.39020 0.42518 0.42799 0.45449 0.46726 0.48453 0.48909 0.52308 1.09405 RFO step: Lambda=-3.97687681D-07. 1 2 0.00147396 0.00000095 0.00000066 0.00000040 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 3.42026 3.44117 2.64065 2.80413 2.68713 2.68055 2.65453 2.67063 2.06606 2.66465 2.06483 2.65437 2.06605 2.76496 2.09709 2.09706 2.32577 2.03176 2.03291 2.03340 2.18326 2.06652 2.08503 2.07695 2.12121 2.10763 2.10737 2.06819 2.06929 2.09895 2.11494 2.07945 2.09909 2.10465 2.07306 2.08786 2.12227 1.89429 1.90990 1.90983 1.92585 1.92587 1.89802 3.18009 3.12922 3.14172 3.14193 -3.14083 0.00068 3.13968 -1.04093 1.03713 -0.00050 3.14122 3.14117 -0.00030 -3.14155 0.00011 -0.00004 -3.14157 -3.14100 0.00067 0.00047 -3.14105 0.00020 -3.14121 -3.14145 0.00033 3.14074 -0.00030 -0.00093 3.14121 -3.14106 -0.00002 0.00034 3.14138 -0.00004 0.00008 0.00002 0.00001 -0.00010 0.00010 0.00001 0.00000 -0.00007 -0.00005 -0.00001 -0.00006 0.00000 -0.00003 -0.00002 -0.00004 -0.00008 -0.00001 0.00027 -0.00019 0.00022 -0.00003 -0.00001 -0.00004 0.00005 -0.00003 0.00010 -0.00007 -0.00002 0.00000 0.00001 0.00002 0.00000 -0.00002 0.00003 -0.00003 0.00001 -0.00002 0.00001 -0.00003 -0.00001 0.00000 0.00005 -0.00002 -0.00003 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00008 0.00019 0.00001 0.00024 -0.00007 0.00007 -0.00009 0.00000 -0.00009 -0.00005 -0.00003 -0.00012 -0.00003 -0.00011 -0.00008 -0.00005 -0.00002 0.00003 0.00048 -0.00048 0.00058 -0.00010 -0.00011 -0.00003 0.00014 -0.00001 0.00024 -0.00023 -0.00008 0.00004 0.00004 0.00001 -0.00001 0.00000 -0.00004 -0.00001 0.00005 -0.00012 0.00001 -0.00025 0.00001 0.00013 0.00021 0.00082 -0.00084 0.00007 -0.00032 0.00057 0.00059 0.00076 0.00070 0.00082 0.00008 0.00014 0.00006 0.00012 -0.00008 -0.00028 -0.00006 -0.00026 -0.00003 0.00001 -0.00009 -0.00005 -0.00002 -0.00003 0.00017 0.00016 0.00008 0.00000 0.00004 -0.00004 -0.00003 0.00005 -0.00002 0.00006 -0.00011 0.00016 -0.00006 -0.00011 -0.00008 0.00006 0.00010 0.00003 -0.00005 -0.00005 -0.00001 0.00000 0.00003 0.00004 0.00001 -0.00006 -0.00004 -0.00005 0.00014 -0.00007 0.00002 0.00006 0.00013 -0.00018 0.00006 -0.00014 0.00027 -0.00014 -0.00010 0.00002 0.00007 0.00009 0.00000 -0.00008 0.00011 -0.00014 0.00003 0.00003 -0.00002 -0.00001 -0.00012 -0.00006 0.00018 -0.00124 0.00036 -0.00020 0.00004 0.00050 0.00045 -0.00101 -0.00115 -0.00095 -0.00005 -0.00003 0.00000 0.00002 0.00007 0.00017 0.00002 0.00011 -0.00003 -0.00010 -0.00005 -0.00012 -0.00002 0.00000 -0.00012 -0.00009 0.00007 0.00004 0.00014 0.00011 -0.00003 -0.00001 -0.00006 -0.00003 -0.00003 0.00036 -0.00005 0.00014 -0.00016 0.00013 0.00001 0.00003 -0.00014 -0.00010 -0.00004 -0.00012 -0.00001 -0.00007 -0.00007 -0.00011 -0.00006 -0.00002 0.00062 -0.00055 0.00060 -0.00005 0.00002 -0.00021 0.00020 -0.00015 0.00052 -0.00036 -0.00018 0.00006 0.00012 0.00010 -0.00002 -0.00008 0.00007 -0.00015 0.00008 -0.00009 0.00000 -0.00026 -0.00011 0.00007 0.00039 -0.00042 -0.00049 -0.00013 -0.00028 0.00107 0.00103 -0.00025 -0.00045 -0.00013 0.00002 0.00010 0.00006 0.00014 -0.00001 -0.00011 -0.00005 -0.00014 -0.00006 -0.00009 -0.00013 -0.00017 -0.00004 -0.00003 0.00005 0.00006 0.00015 0.00004 0.00019 0.00007 -0.00007 0.00005 -0.00008 0.00003 3.42023 3.44153 2.64060 2.80427 2.68697 2.68068 2.65454 2.67066 2.06593 2.66455 2.06479 2.65425 2.06605 2.76489 2.09702 2.09695 2.32571 2.03174 2.03353 2.03285 2.18386 2.06648 2.08504 2.07674 2.12140 2.10748 2.10788 2.06782 2.06912 2.09901 2.11506 2.07955 2.09907 2.10457 2.07313 2.08771 2.12235 1.89421 1.90990 1.90957 1.92574 1.92594 1.89841 3.17967 3.12874 3.14159 3.14165 -3.13976 0.00172 3.13943 -1.04138 1.03700 -0.00048 3.14132 3.14123 -0.00016 -3.14156 0.00000 -0.00009 3.14147 -3.14106 0.00058 0.00033 -3.14121 0.00016 -3.14124 -3.14140 0.00039 3.14089 -0.00026 -0.00075 3.14128 -3.14113 0.00002 0.00026 3.14141 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000273 0.000056 0.006407 0.001474 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.591613e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 2 3 3 4 4 5 6 6 7 7 8 8 10 10 10 11 12 5 9 4 10 5 6 7 8 13 9 14 9 15 11 16 17 12 18 1.8099 1.821 1.3974 1.4839 1.422 1.4185 1.4047 1.4132 1.0933 1.4101 1.0927 1.4046 1.0933 1.4632 1.1097 1.1097 1.2307 1.0752 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 4 3 3 5 1 1 4 4 4 8 5 5 9 6 6 9 2 2 7 3 3 3 11 11 16 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 10 5 6 6 4 7 7 8 13 13 9 14 14 9 15 15 7 8 8 11 16 17 16 17 17 116.4773 116.5053 125.0917 118.403 119.4633 119.0004 121.5362 120.7585 120.7431 118.4984 118.5617 120.2612 121.1771 119.1435 120.2687 120.5877 118.7777 119.6253 121.597 108.5351 109.4294 109.4251 110.3432 110.3443 108.7485 -DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A26 A27 A28 10 11 10 11 12 11 12 18 12 1 1 1 -1 -1 -2 182.206 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.2913 180.0073 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 10 10 4 4 4 3 3 6 6 3 3 5 5 1 1 4 4 4 4 13 13 5 5 14 14 6 6 15 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 4 4 10 10 10 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 5 6 11 16 17 1 7 1 7 8 13 8 13 9 14 9 14 9 15 9 15 2 8 2 8 2 7 2 -179.956 0.039 179.8906 -59.6409 59.4231 -0.0287 179.9784 179.9759 -0.017 -179.9974 0.0061 -0.0024 180.0011 -179.9662 0.0384 0.0267 -179.9687 0.0114 -179.9779 -179.9921 0.0186 179.9513 -0.0174 -0.0534 179.9779 -179.9697 -0.0013 0.0195 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.00169999999991 AuxInfo=1/0/N:12,11,8,6,10,7,9,5,4,2,1,3/CRV:1.2,2.2,3.3,4.3,6.3,7.3,8.3,9.3/rA:18ClClOC3C3C3C3C3C3CC2C2HHHHHH/rB:;;s3;s1s4;s4;s5;s6;s2s7s8;s3;s10;s11;s6;s7;s8;s10;s10;s12;/rC:;;;;;;;;;;;;;;;;;; 0.000000 5.386409 0.000000 3.006074 5.873547 0.000000 2.719899 4.510720 1.363084 0.000000 1.725250 4.000403 2.403367 1.394752 0.000000 4.012720 3.999718 2.373322 1.394943 2.415954 0.000000 2.694003 2.703928 3.669947 2.415822 1.394772 2.789661 0.000000 4.514767 2.702876 3.650373 2.415958 2.789668 1.394810 2.415934 0.000000 3.995220 1.720960 4.152626 2.789762 2.416004 2.416018 1.394909 1.394904 0.000000 4.022529 6.632996 1.425780 2.378138 3.467496 2.957198 4.634681 4.266337 4.956880 0.000000 4.460978 7.946838 2.373944 3.583432 4.436630 4.376918 5.730758 5.684642 6.257720 1.463253 0.000000 5.114847 9.059336 3.434222 4.683899 5.401323 5.558763 6.735648 6.862533 7.370960 2.663600 1.200348 0.000000 4.883935 4.847275 2.622337 2.164486 3.406820 1.086570 3.876096 2.144418 3.394255 2.847864 4.267162 5.448942 0.000000 2.834684 2.852047 4.555335 3.402403 2.156485 3.877711 1.088051 3.401457 2.154877 5.538373 6.512233 7.432773 4.964129 0.000000 5.601781 2.865753 4.517447 3.395617 3.876631 2.146261 3.406387 1.087040 2.163366 4.972671 6.428847 7.625553 2.452917 4.306409 0.000000 4.053432 6.260680 2.083217 2.512094 3.403026 2.968573 4.399014 4.072177 4.674757 1.097628 2.097032 3.195519 3.005666 5.261736 4.761447 0.000000 4.946999 6.880770 2.057762 2.858697 4.153139 2.968232 5.192596 4.304056 5.253822 1.095778 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0.00336 0.00689 -0.00286 -0.00161 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 0.74382 1.22403 0.97453 1.00969 1.09227 0.91833 1.79939 1.78679 1.80238 0.22700 0.22812 0.22742 0.88732 0.72633 0.91802 0.84858 0.59836 0.95141 0.74381 1.22405 0.97433 1.00998 1.08851 0.92244 1.78351 1.80367 1.80177 0.22823 0.22680 0.22756 0.68607 0.94018 0.90935 0.52850 0.94880 0.94584 1.13218 0.85951 0.93471 0.88965 0.99938 1.29635 1.18872 0.17020 0.40443 0.37803 1.17432 0.81396 0.77176 0.22621 0.79060 0.95280 0.84073 -0.01579 -0.23884 0.17303 1.17432 0.81390 0.74488 0.67550 0.92658 0.83314 0.85477 0.08453 -0.01557 0.25279 1.17432 0.81408 0.75325 0.51125 0.92422 0.93216 0.79137 0.05248 0.12189 0.24762 1.17432 0.81403 0.75077 0.49865 0.90327 0.93986 0.79744 -0.00246 0.09180 0.20750 1.17434 0.81408 0.75197 0.50846 0.91971 0.93252 0.78314 0.02417 0.08068 0.21460 1.17434 0.81401 0.75149 0.61481 0.80199 0.96175 0.84588 -0.05626 0.02801 0.23860 1.17429 0.81421 0.74861 0.63215 0.84552 0.91077 0.89193 0.07810 0.13968 0.13793 1.17451 0.81389 0.76042 0.22423 0.93276 0.82799 0.80682 -0.04968 0.11832 0.16913 1.17453 0.81404 0.74163 0.54587 0.96510 0.81551 0.79281 0.16526 0.21737 0.22778 0.51563 0.23526 0.51061 0.21161 0.51520 0.22759 0.51222 0.25335 0.51660 0.24973 0.50297 0.21766 0.7320 2.1963 -1.1099 2.5674 -80.0398 -76.8808 -85.6081 1.0723 -2.8065 1.0497 0.8031 3.9621 -4.7652 1.0723 -2.8065 1.0497 160.2972 54.0987 8.5033 20.5194 -2.0037 -2.0643 25.9766 13.3610 4.8898 -0.7314 -3167.4681 -817.4542 -150.8328 -70.4571 -70.3096 23.9132 15.9500 -38.8995 4.4944 -706.3711 -647.7268 -173.9245 12.3681 -9.4396 12.1657 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.00169999999991 AuxInfo=1/0/N:12,11,8,6,10,7,9,5,4,2,1,3/CRV:1.2,2.2,3.3,4.3,6.3,7.3,8.3,9.3/rA:18ClClOC3C3C3C3C3C3CC2C2HHHHHH/rB:;;s3;s1s4;s4;s5;s6;s2s7s8;s3;s10;s11;s6;s7;s8;s10;s10;s12;/rC:;;;;;;;;;;;;;;;;;; 0.000000 5.551788 0.000000 2.953800 6.037604 0.000000 2.798142 4.643720 1.397374 0.000000 1.809923 4.093866 2.397536 1.421967 0.000000 4.110281 4.110391 2.498756 1.418486 2.439874 0.000000 2.777459 2.788651 3.704270 2.466723 1.404718 2.831870 0.000000 4.627773 2.796032 3.772245 2.461665 2.817867 1.413239 2.456984 0.000000 4.086648 1.820989 4.217249 2.822748 2.419825 2.429754 1.410072 1.404634 0.000000 4.431721 6.900823 1.483881 2.450205 3.744207 2.879302 4.916428 4.292398 5.113403 0.000000 4.999376 8.273823 2.392296 3.684372 4.786947 4.323680 6.088740 5.733194 6.464088 1.463156 0.000000 5.763213 9.462025 3.482846 4.837781 5.829712 5.550360 7.179154 6.957506 7.645369 2.693404 1.230744 0.000000 4.986754 4.956362 2.788159 2.189290 3.441016 1.093313 3.924974 2.160330 3.412434 2.564836 4.011033 5.229715 0.000000 2.904060 2.928015 4.568466 3.454318 2.171206 3.924525 1.092663 3.448973 2.185737 5.878990 6.958032 7.986190 5.017635 0.000000 5.721063 2.932227 4.671136 3.451715 3.911169 2.179498 3.446419 1.093309 2.175137 4.944212 6.407289 7.637585 2.486040 4.351680 0.000000 4.947716 6.830012 2.128133 2.732639 4.066173 2.816837 5.095293 4.161669 5.111128 1.109732 2.121620 3.242663 2.316888 6.098133 4.683544 0.000000 4.947374 6.827365 2.128066 2.730995 4.064605 2.814247 5.093029 4.158844 5.108420 1.109716 2.121623 3.242603 2.314321 6.095865 4.680718 1.804055 0.000000 6.539367 10.505048 4.491176 5.867740 6.786796 6.622335 8.159381 8.027515 8.685473 3.768535 2.305859 1.075159 6.299459 8.920263 8.712672 4.273537 4.273337 0.000000 1.3503890 0.3381244 0.2708906 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 141 141 141 141 141 MxSgAt= 18 MxSgA2= 18. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4278 NPrTT= 21178 LenC2= 3798 LenP2D= 12643. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 6.03D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 140 140 141 141 141 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -1340.86126196153 -1340.91283955633 -0.051577594805 -1341.03304340240 -0.120203846069 -1341.03555227877 -0.002508876362 -1341.05329018779 -0.017737909027 -1341.05458166244 -0.001291474647 -1341.05477659883 -0.000194936394 -1341.05478715957 -0.000010560736 -1341.05478962521 -0.000002465638 -1341.05483793583 -0.000048310626 -1341.05483807068 -0.000000134848 -1341.05483791639 0.000000154292 -1341.05483820813 -0.000000291737 -1341.05483821331 -0.000000005178 -1341.05483821345 -0.000000000148 -1341.05483821350 -0.000000000045 -1341.05483821350 -0.000000000005 -1341.05483821 17 1.337289244195e+03 -4.754228477504e+03 1.282389350895e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531825. IVT= 86074 IEndB= 86074 NGot= 939524096 MDV= 878646172 LenX= 878646172 LenY= 878623827 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. 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.87972337e-01 8.64079856e-01 -4.36679733e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 17 17 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 0.020289071 -0.033267004 0.000266652 -0.043895624 -0.000000581 -0.008551380 0.014094084 -0.029456778 0.024480321 -0.002763862 0.012411726 -0.002149283 -0.015263557 0.013707383 0.000165863 -0.010427165 0.007192948 -0.001629452 -0.008756754 -0.008905905 -0.001136610 -0.003438862 0.014635303 0.000610348 0.029994497 0.000061016 0.005731691 0.017584846 0.012024101 -0.012214850 -0.054609272 0.021988258 0.003420407 0.052653456 -0.020890205 -0.002090559 0.004344563 0.003140858 0.001516206 -0.001235776 -0.003998285 -0.000615357 -0.004302535 0.003479833 -0.000285249 -0.003359120 0.000741982 -0.007250024 0.002720119 0.009904736 -0.000097734 0.006371892 -0.002769384 -0.000170988 0.054609272 0.016578593 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1341.07518769099 -1341.07520754023 -0.000019849240 -1341.07520718828 0.000000351944 -1341.07520769416 -0.000000505876 -1341.07520774806 -0.000000053898 -1341.07520776388 -0.000000015822 -1341.07520776531 -0.000000001427 -1341.07520776535 -0.000000000047 -1341.07520776538 -0.000000000027 -1341.07520776533 0.000000000047 -1341.07520777 10 1.336369130292e+03 -4.710553852091e+03 1.261134526332e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531825. IVT= 86074 IEndB= 86074 NGot= 939524096 MDV= 878646172 LenX= 878646172 LenY= 878623827 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. 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.710975 -100.710469 -18.817953 -10.002156 -9.995574 -9.981607 -9.978423 -9.939301 -9.937960 -9.936858 -9.935173 -9.927185 -9.189961 -9.189290 -7.015859 -7.015498 -7.001860 -7.001635 -7.001298 -7.000522 -0.996169 -0.831522 -0.796886 -0.762277 -0.736503 -0.696808 -0.680202 -0.651309 -0.583963 -0.552870 -0.510183 -0.503086 -0.466460 -0.452768 -0.445838 -0.438765 -0.419876 -0.403930 -0.382072 -0.365647 -0.355665 -0.331398 -0.313071 -0.304460 -0.278227 -0.275545 -0.270581 -0.267132 -0.256686 -0.241059 -0.209893 -0.065687 -0.051448 -0.044566 -0.036698 -0.007238 0.000173 0.064278 0.077434 0.082505 0.086532 0.106219 0.130006 0.134630 0.144262 0.166936 0.175058 0.189881 0.191927 0.204393 0.235522 0.237233 0.255259 0.261733 0.271683 0.284094 0.310446 0.318915 0.319135 0.333117 0.339571 0.352255 0.366323 0.379401 0.381110 0.384999 0.394356 0.396839 0.404250 0.422889 0.445660 0.454371 0.463247 0.505034 0.514540 0.532797 0.537073 0.586736 0.599734 0.611623 0.654243 0.665815 0.678445 0.694986 0.720769 0.753370 0.782859 0.809030 0.814544 0.817250 0.865834 0.884881 0.889788 0.924736 0.954314 0.972882 0.981334 1.012212 1.046372 1.066527 1.128877 1.169563 1.194899 1.262435 1.276749 1.316448 1.412573 1.771702 5.863841 5.875127 5.893985 5.899962 5.907052 5.911885 8.766331 8.853233 22.225095 22.362002 22.486939 22.547515 22.579461 22.613515 22.660027 22.736408 22.753453 41.537537 217.660663 217.763949 137.016898 137.016894 29.115768 15.958949 15.956362 15.955546 15.956553 15.954145 15.955016 15.954797 15.951143 15.956189 21.398127 21.398378 20.478958 20.478761 20.497743 20.497626 20.497829 20.498464 2.517714 1.861273 2.550445 2.379955 1.819357 1.980174 2.053514 1.901001 1.552500 1.908583 1.513437 1.351695 1.375155 1.108594 1.893161 1.405954 1.504882 1.621406 1.110867 2.059345 1.650479 1.600671 2.184842 1.895294 2.404427 1.982632 2.384587 1.293944 1.207477 1.671229 1.945826 1.487127 1.748877 2.116544 2.309039 1.340191 2.734006 1.697350 1.909703 1.492316 1.397614 1.545532 1.267894 1.789784 1.467629 1.644005 1.039083 1.735555 1.396069 1.591274 1.416795 1.050325 1.632660 1.249031 1.384073 1.292293 1.316950 1.364888 1.626134 1.739501 1.830742 2.124541 1.511095 1.469681 2.011611 1.662112 2.335004 2.410780 1.583842 1.837193 1.889799 1.522081 2.224532 2.570946 1.485598 2.064715 2.748709 3.124598 2.117770 2.473000 2.814336 3.203111 2.986847 3.179651 2.641194 2.756727 2.848294 2.684855 2.805737 3.231496 2.779008 2.993319 2.990112 3.131402 3.005050 2.963341 3.006907 3.135280 2.556774 3.145621 3.598654 2.888370 3.157081 2.828399 3.136338 3.253237 3.140610 5.384124 16.519141 16.516727 16.537883 16.559454 16.565592 16.525965 34.834532 34.894106 57.406995 57.377378 57.405575 57.407183 57.376445 57.394762 57.396486 57.426598 57.395472 105.841745 561.875307 561.988566 1.336369130292D+03 PT1194.300S 2017-09-15T03:52:33.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl Cl O C C C C C C C C C H H H H H H 0.036205 0.006592 -0.253176 0.511227 -0.344849 -0.322642 -0.175173 -0.203669 -0.174627 -0.373183 0.221605 -0.459884 0.249103 0.277782 0.257211 0.234432 0.233674 0.279372 0.00000 -9.98161 -9.97842 -9.93930 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1.77170 5.86384 5.87513 5.89398 5.89996 5.90705 5.91188 8.76633 8.85323 22.22510 22.36200 22.48694 22.54751 22.57946 22.61351 22.66003 22.73641 22.75345 41.53754 217.66066 217.76395 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.71098 -100.71047 -18.81795 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1.16956 1.19490 1.26243 1.27675 1.31645 1.41257 1.77170 5.86384 5.87513 5.89398 5.89996 5.90705 5.91188 8.76633 8.85323 22.22510 22.36200 22.48694 22.54751 22.57946 22.61351 22.66003 22.73641 22.75345 41.53754 217.66066 217.76395 -0.00010 0.39718 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00190 -0.11683 0.00000 0.00139 0.00000 0.00000 0.00000 -0.00009 0.00099 0.01166 0.02041 0.01843 0.00169 -0.01374 -0.00843 -0.00446 0.00561 0.00808 0.00423 -0.00178 0.00099 0.00000 0.00528 0.00178 -0.00341 0.00678 0.00000 0.00254 0.00133 0.00000 0.00100 0.00000 0.00025 0.00000 0.00040 0.00027 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00602 -0.00434 -0.00001 -0.00768 0.00043 -0.00001 0.00204 -0.00004 0.00230 -0.00118 -0.00018 0.00220 0.00001 0.00238 0.00325 -0.00486 0.00113 -0.00169 0.00001 0.00039 -0.00001 0.00397 0.00114 0.00000 -0.00004 -0.00089 0.00623 0.00156 0.00380 -0.00001 0.00002 -0.00153 0.00418 -0.00532 -0.00477 0.00000 -0.00088 -0.00151 0.00001 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-0.85403 0.87962 -0.22822 -0.01713 0.00000 0.00000 -0.00105 0.00127 0.00099 -0.00069 0.00507 0.00280 0.00743 0.03187 0.00114 -0.00045 -0.01197 -0.00008 0.00073 0.02227 -0.01408 -0.00042 0.00096 0.00052 0.00000 0.00001 0.00002 -0.00103 -0.00008 0.00030 0.00009 0.00002 0.00010 -0.00003 0.00495 0.00051 0.00006 0.00040 0.00005 0.00005 0.00000 -0.00001 0.00000 0.00009 0.00372 -0.00394 -0.00267 0.00333 0.01461 -0.00182 0.00338 -0.00241 0.00815 -0.00371 0.01584 0.09041 0.08916 0.00020 -0.00895 0.07307 0.04120 0.01297 -0.00001 -0.00273 -0.00382 0.00002 -0.00295 0.00002 0.00100 -0.00001 0.00547 -0.00061 -0.00002 0.00000 -0.00002 0.00001 0.00008 0.01648 0.00770 0.00034 0.01022 -0.23107 0.00053 0.07361 -0.81793 0.00422 0.07168 -0.09445 -0.00591 -0.00533 -1.04063 0.11403 -0.54865 -0.69277 1.17397 -0.00616 -0.04223 0.00099 0.46934 -1.02173 0.00009 -0.01290 -0.36926 0.51294 -0.11632 0.43052 -0.00103 -0.00389 0.96284 -0.34265 -0.26257 -0.18303 -0.00234 0.77556 0.57267 -0.00159 1.28454 -0.77706 -0.00593 1.76894 -0.79175 -0.03276 -0.58919 1.05535 -0.88903 0.00318 -0.44590 0.00010 -0.19726 -0.11401 -0.19494 -0.63602 0.00937 1.71461 0.60365 0.60617 0.64649 -1.27404 0.47931 -0.32013 -0.44096 0.01533 0.00164 -0.09094 -0.14238 0.11792 0.26294 0.84980 1.79836 -2.78318 0.88004 -0.04305 -0.00002 -0.00003 0.00344 -0.00017 -0.01177 -0.00945 -0.02386 -0.02138 -0.02856 -0.12308 -0.01245 0.00718 0.13439 -0.00307 -0.00653 -0.11911 0.08275 -0.00240 -0.00447 -0.00414 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 0.74384 1.22401 0.97480 1.00996 1.09320 0.92354 1.80044 1.78439 1.80244 0.22721 0.22871 0.22776 0.89705 0.69028 0.91490 0.89335 0.60315 0.96993 0.74383 1.22402 0.97461 1.01037 1.08866 0.92866 1.78165 1.80318 1.80266 0.22891 0.22721 0.22785 0.65532 0.92942 0.91648 0.56044 0.96551 0.98142 1.13239 0.85925 0.95242 0.90719 0.97576 1.12493 1.31345 0.19453 0.31229 0.46214 1.17440 0.81402 0.77429 0.25695 0.77314 0.94214 0.83139 -0.04930 -0.18445 0.18983 1.17442 0.81395 0.73888 0.71954 0.91816 0.78287 0.85340 0.05949 -0.03357 0.25872 1.17431 0.81418 0.74879 0.51344 0.92055 0.91215 0.80501 0.03906 0.10017 0.28395 1.17436 0.81406 0.75300 0.51235 0.90648 0.93412 0.78381 0.02355 0.07797 0.21583 1.17437 0.81409 0.75149 0.53417 0.90674 0.93648 0.77480 0.01798 0.09268 0.22511 1.17446 0.81403 0.74716 0.64736 0.75396 0.94437 0.84589 -0.04620 -0.02957 0.25324 1.17435 0.81421 0.74591 0.65543 0.82233 0.80661 0.98982 0.08042 0.09995 0.17779 1.17451 0.81391 0.75923 0.25506 0.93159 0.82118 0.79367 -0.06361 0.14559 0.17124 1.17456 0.81406 0.74651 0.56042 0.96443 0.77040 0.80489 0.15326 0.21965 0.23713 0.51517 0.23059 0.50669 0.21106 0.51083 0.23161 0.50708 0.25230 0.50709 0.25237 0.49714 0.22199 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl Cl O C C C C C C C C C H H H H H H -0.008957 -0.050229 -0.234347 0.477585 -0.285866 -0.311615 -0.195526 -0.227917 -0.104714 -0.366812 0.197619 -0.445314 0.254240 0.282252 0.257560 0.240623 0.240544 0.280874 0.00000 7.64375575e-01 1.18158799e+00 -7.30976423e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9428 3.0033 -0.1858 3.5818 -79.4240 -78.9018 -85.5749 3.7991 -0.4371 -0.5655 1.8762 2.3984 -4.2747 3.7991 -0.4371 -0.5655 208.3163 63.7202 7.8465 22.9256 3.2108 -0.2055 33.8261 17.3548 2.0972 0.6838 -3365.6471 -951.6956 -103.3995 -46.4460 30.5187 -8.7659 13.6398 53.7901 16.6709 -792.5077 -694.6943 -187.5465 5.5068 17.6613 3.8999 0 -1341.0752078 3.614E-9 4.375E-5 1.3949362,1.7831679,-3.1781041,2.8245245,-0.3249724,-0.4204212 C01 [X(C9H6Cl2O1)] 0.7643756 1.181588 -0.0730976 @ -0.000016816 0.000032375 -0.000007884 -0.000074006 0.000009282 0.000005137 -0.000071042 -0.000005667 0.000003086 -0.000015846 -0.000081158 0.000000568 0.000130908 0.000068515 0.000002416 0.000023504 0.000074567 -0.000009731 -0.000041976 -0.000017849 -0.000000310 -0.000037399 -0.000047234 0.000007232 0.000134760 -0.000024322 -0.000007219 0.000068694 0.000031629 0.000002744 0.000050560 0.000000712 -0.000000192 -0.000062188 0.000049234 0.000008639 -0.000111417 -0.000010219 0.000012557 0.000018766 -0.000001634 -0.000013332 -0.000011485 -0.000013254 0.000005485 0.000022196 -0.000022815 0.000000338 0.000004958 -0.000048193 -0.000000717 -0.000012171 0.000006031 -0.000008817 195.00169999999991 AuxInfo=1/0/N:12,11,8,6,10,7,9,5,4,2,1,3/CRV:1.2,2.2,3.3,4.3,6.3,7.3,8.3,9.3/rA:18ClClOC3C3C3C3C3C3CC2C2HHHHHH/rB:;;s3;s1s4;s4;s5;s6;s2s7s8;s3;s10;s11;s6;s7;s8;s10;s10;s12;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000176889 EM64L-G09RevD.01 15-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C9H6Cl2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 195.00169999999991 0 1 AuxInfo=1/0/N:12,11,8,6,10,7,9,5,4,2,1,3/CRV:1.2,2.2,3.3,4.3,6.3,7.3,8.3,9.3/rA:18ClClOC3C3C3C3C3C3CC2C2HHHHHH/rB:;;s3;s1s4;s4;s5;s6;s2s7s8;s3;s10;s11;s6;s7;s8;s10;s10;s12;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9276.inp" -scrdir="/scratch/" chk=000176889-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000176889 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 35 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 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 3 3 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000146 0.000044 0.006108 0.001774 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.703528e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 771.9749817917 148 336 148 51 51 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.00169999999991 AuxInfo=1/0/N:12,11,8,6,10,7,9,5,4,2,1,3/CRV:1.2,2.2,3.3,4.3,6.3,7.3,8.3,9.3/rA:18ClClOC3C3C3C3C3C3CC2C2HHHHHH/rB:;;s3;s1s4;s4;s5;s6;s2s7s8;s3;s10;s11;s6;s7;s8;s10;s10;s12;/rC:;;;;;;;;;;;;;;;;;; 0.000000 5.551788 0.000000 2.953800 6.037604 0.000000 2.798142 4.643720 1.397374 0.000000 1.809923 4.093866 2.397536 1.421967 0.000000 4.110281 4.110391 2.498756 1.418486 2.439874 0.000000 2.777458 2.788652 3.704270 2.466723 1.404717 2.831870 0.000000 4.627772 2.796032 3.772244 2.461664 2.817867 1.413239 2.456983 0.000000 4.086647 1.820990 4.217249 2.822748 2.419824 2.429755 1.410072 1.404633 0.000000 4.431721 6.900823 1.483881 2.450204 3.744207 2.879302 4.916428 4.292397 5.113402 0.000000 4.999376 8.273823 2.392296 3.684373 4.786948 4.323680 6.088740 5.733195 6.464088 1.463156 0.000000 5.763213 9.462026 3.482846 4.837781 5.829713 5.550360 7.179153 6.957506 7.645369 2.693405 1.230744 0.000000 4.986754 4.956363 2.788160 2.189290 3.441016 1.093313 3.924974 2.160330 3.412434 2.564836 4.011033 5.229716 0.000000 2.904060 2.928015 4.568466 3.454319 2.171206 3.924526 1.092664 3.448972 2.185737 5.878990 6.958033 7.986191 5.017636 0.000000 5.721063 2.932228 4.671136 3.451714 3.911169 2.179498 3.446419 1.093310 2.175137 4.944212 6.407289 7.637586 2.486040 4.351681 0.000000 4.947716 6.830012 2.128133 2.732639 4.066173 2.816837 5.095292 4.161669 5.111127 1.109731 2.121620 3.242663 2.316888 6.098133 4.683544 0.000000 4.947374 6.827366 2.128066 2.730995 4.064605 2.814247 5.093029 4.158844 5.108420 1.109717 2.121623 3.242604 2.314322 6.095866 4.680718 1.804054 0.000000 6.539367 10.505048 4.491177 5.867740 6.786797 6.622335 8.159381 8.027516 8.685473 3.768536 2.305859 1.075159 6.299459 8.920264 8.712672 4.273537 4.273337 0.000000 C9H6Cl2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.00169999999991 AuxInfo=1/0/N:12,11,8,6,10,7,9,5,4,2,1,3/CRV:1.2,2.2,3.3,4.3,6.3,7.3,8.3,9.3/rA:18ClClOC3C3C3C3C3C3CC2C2HHHHHH/rB:;;s3;s1s4;s4;s5;s6;s2s7s8;s3;s10;s11;s6;s7;s8;s10;s10;s12;/rC:;;;;;;;;;;;;;;;;;; 1.3503892 0.3381244 0.2708906 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4278 NPrTT= 21178 LenC2= 3798 LenP2D= 12643. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 6.03D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 139 140 141 141 141 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -1340.90850753051 -1340.94585310828 -0.037345577769 -1341.04387231156 -0.098019203284 -1341.03394958344 0.009922728118 -1341.06374291769 -0.029793334253 -1341.07474811177 -0.011005194079 -1341.07505361286 -0.000305501085 -1341.07508104994 -0.000027437079 -1341.07508584427 -0.000004794331 -1341.07523500618 -0.000149161909 -1341.07523503661 -0.000000030432 -1341.07523497029 0.000000066319 -1341.07523522854 -0.000000258252 -1341.07523524983 -0.000000021291 -1341.07523525130 -0.000000001470 -1341.07523525147 -0.000000000171 -1341.07523525148 -0.000000000001 -1341.07523525147 0.000000000002 -1341.07523525 18 1.336369102269e+03 -4.710553844839e+03 1.261134525527e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=62532065. IVT= 86314 IEndB= 86314 NGot= 939524096 MDV= 878645932 LenX= 878645932 LenY= 878623587 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. 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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. MDV= 939523764 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=62451364. 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 8.68D-15 1.75D-09 XBig12= 3.59D+02 1.13D+01. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 8.68D-15 1.75D-09 XBig12= 1.14D+02 2.17D+00. 54 vectors produced by pass 2 Test12= 8.68D-15 1.75D-09 XBig12= 1.10D+00 1.73D-01. 54 vectors produced by pass 3 Test12= 8.68D-15 1.75D-09 XBig12= 1.26D-03 5.76D-03. 47 vectors produced by pass 4 Test12= 8.68D-15 1.75D-09 XBig12= 3.19D-07 8.94D-05. 12 vectors produced by pass 5 Test12= 8.68D-15 1.75D-09 XBig12= 5.94D-11 1.33D-06. 2 vectors produced by pass 6 Test12= 8.68D-15 1.75D-09 XBig12= 8.47D-15 1.13D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 277 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 118.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 192.873 11.525 114.181 -0.007 -0.022 47.714 339.354 37.368 225.716 -0.009 -0.057 68.059 (Enter /mnt/data/applications/G09/g09/l716.exe) PT555.700S 2017-09-15T03:55:03.000+02:00 -100.71097 -100.71047 -18.81795 -10.00216 -9.99558 -9.98161 -9.97842 -9.93930 -9.93796 -9.93686 -9.93517 -9.92718 -9.18995 -9.18929 -7.01585 -7.01550 -7.00185 -7.00163 -7.00130 -7.00053 -0.99617 -0.83152 -0.79689 -0.76228 -0.73650 -0.69681 -0.68020 -0.65131 -0.58396 -0.55287 -0.51018 -0.50309 -0.46646 -0.45277 -0.44584 -0.43876 -0.41988 -0.40393 -0.38207 -0.36565 -0.35567 -0.33140 -0.31307 -0.30446 -0.27823 -0.27554 -0.27059 -0.26713 -0.25669 -0.24106 -0.20989 -0.06569 -0.05145 -0.04457 -0.03670 -0.00724 0.00017 0.06428 0.07743 0.08250 0.08653 0.10622 0.13000 0.13463 0.14426 0.16694 0.17506 0.18988 0.19192 0.20439 0.23552 0.23723 0.25526 0.26173 0.27168 0.28410 0.31044 0.31892 0.31914 0.33311 0.33956 0.35225 0.36632 0.37939 0.38111 0.38497 0.39435 0.39684 0.40425 0.42289 0.44566 0.45437 0.46324 0.50503 0.51454 0.53280 0.53706 0.58673 0.59972 0.61162 0.65425 0.66582 0.67844 0.69499 0.72077 0.75336 0.78287 0.80904 0.81454 0.81725 0.86584 0.88487 0.88979 0.92474 0.95431 0.97288 0.98133 1.01220 1.04637 1.06651 1.12887 1.16957 1.19490 1.26244 1.27675 1.31645 1.41258 1.77170 5.86384 5.87513 5.89398 5.89996 5.90706 5.91188 8.76634 8.85324 22.22509 22.36200 22.48694 22.54751 22.57946 22.61351 22.66003 22.73641 22.75345 41.53753 217.66067 217.76395 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl Cl O C C C C C C C C C H H H H H H -0.008971 -0.050195 -0.234335 0.477540 -0.285831 -0.311598 -0.195568 -0.227887 -0.104741 -0.366844 0.197626 -0.445316 0.254251 0.282256 0.257552 0.240632 0.240556 0.280872 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl Cl O C C C C C C C C C -0.008971 -0.050195 -0.234335 0.477540 -0.285831 -0.057347 0.086688 0.029665 -0.104741 0.114344 0.197626 -0.164444 0.00000 7.34940481e-01 -1.20231390e+00 -1.69590058e-04 1.92873310e+02 1.15249929e+01 1.14180972e+02 -7.07665633e-03 -2.18420223e-02 4.77138211e+01 -0.0011 0.0018 0.0019 3.0373 9.8749 10.7269 37.9853 79.5565 107.4870 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 37.9745 79.5559 107.4826 127.3373 166.8260 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