Gaussian 09 GINC-KIMIK2125 CBGUSER 000033100 EM64L-G09RevD.01 2-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 215.0343999999999 0 1 AuxInfo=1/0/N:12,14,10,6,13,8,11,5,3,9,4,7,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22ClClC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s3;s3;s3;s1s4;s4;s2s5;s6;s7;s8;s9s10;s11s12;s5;s6;s8;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18303.inp" -scrdir="/scratch/" chk=000033100.chk nprocshared=8 mem=31GB #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 000033100 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 35 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 R19 R20 R21 R22 R23 1 2 3 3 3 4 4 5 5 6 6 7 8 8 9 10 10 11 11 12 12 13 14 7 9 4 5 6 7 8 9 15 10 16 11 12 17 13 13 18 14 19 14 20 21 22 1.7295 1.7212 1.4468 1.3948 1.395 1.397 1.3967 1.3948 1.0885 1.395 1.0875 1.395 1.3948 1.0878 1.3949 1.3948 1.0861 1.3948 1.0871 1.395 1.0861 1.0869 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 4 4 5 3 3 7 3 3 9 3 3 10 1 1 4 4 4 12 2 2 5 6 6 13 7 7 14 8 8 14 9 9 10 11 11 12 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 5 6 6 7 8 8 9 15 15 10 16 16 4 11 11 12 17 17 5 13 13 13 18 18 14 19 19 14 20 20 10 21 21 12 22 22 120.038 119.966 119.996 121.9635 118.3109 119.7256 120.0098 120.1324 119.8578 119.9906 120.9533 119.0561 121.8548 118.0158 120.1294 120.1507 120.9954 118.8539 120.0382 119.9623 119.9996 120.0088 119.9924 119.9988 119.9984 120.9631 119.0385 119.99 120.021 119.989 119.9952 120.8156 119.1892 120.0059 120.0105 119.9835 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 5 5 6 6 4 4 6 6 4 4 5 5 3 3 8 8 3 3 7 7 3 3 15 15 3 3 16 16 1 1 4 4 4 4 17 17 2 2 5 5 6 6 18 18 7 7 19 19 8 8 20 20 3 3 3 3 3 3 3 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 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 7 8 7 8 9 15 9 15 10 16 10 16 1 11 1 11 12 17 12 17 2 13 2 13 13 18 13 18 14 19 14 19 14 20 14 20 10 21 10 21 9 21 9 21 12 22 12 22 11 22 11 22 89.9711 -90.0166 -90.0117 90.0006 -179.9901 -0.0083 -0.0074 179.9745 179.9757 0.0159 -0.0071 -179.9669 0.0161 -179.9667 -179.9964 0.0208 179.9746 -0.0148 -0.0133 179.9972 179.9925 0.0079 0.0106 -179.974 0.0211 -179.9832 179.9816 -0.0227 -179.9976 0.0098 -0.0141 179.9933 -0.0007 -179.9975 179.9889 -0.0078 -179.9785 0.0119 0.0061 179.9965 -0.0206 179.9889 179.9837 -0.0068 -0.0001 179.9987 179.9927 -0.0086 0.0075 -179.9913 -179.9958 0.0054 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 121 132 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 22 22 22 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= 5886 NPrTT= 29236 LenC2= 5319 LenP2D= 17758. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 7.56D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00629 0.01675 0.01928 0.02060 0.02119 0.02141 0.02150 0.02153 0.02155 0.02155 0.02156 0.02156 0.02156 0.02157 0.02158 0.02160 0.02210 0.02331 0.02519 0.12895 0.14042 0.15766 0.15886 0.15995 0.15999 0.16005 0.16048 0.16078 0.21273 0.21816 0.22012 0.23026 0.23728 0.23990 0.24458 0.25006 0.26214 0.32512 0.34068 0.34995 0.35097 0.35142 0.35189 0.35247 0.35272 0.35314 0.35777 0.37833 0.42190 0.42310 0.42734 0.44536 0.45800 0.46151 0.46258 0.46397 0.46481 0.46924 0.48905 0.51543 RFO step: Lambda=-2.14195470D-07. 1 2 3 0.00153533 0.00000142 0.00000000 0.00000107 0.00000083 0.00000083 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 3.46238 3.45315 2.82298 2.68642 2.68442 2.68345 2.69395 2.65631 2.06756 2.66597 2.06629 2.66283 2.66329 2.07040 2.65905 2.67346 2.06932 2.66846 2.06679 2.67070 2.06893 2.06663 2.06903 2.07771 2.13088 2.07371 2.17892 2.07518 2.02907 2.08516 2.10079 2.09687 2.10376 2.08914 2.09020 2.11451 2.02750 2.14031 2.13163 2.06080 2.09039 2.07013 2.07721 2.13585 2.10999 2.09165 2.08154 2.08629 2.08856 2.10828 2.09178 2.09135 2.10002 2.05790 2.10872 2.11657 2.08723 2.08821 2.10773 2.32843 -0.81081 -0.85885 2.28510 3.10276 -0.06799 0.00534 3.11777 -3.09840 0.02916 -0.00238 3.12518 -0.05271 3.13526 3.08658 -0.00864 -3.13607 -0.02361 0.00768 3.12014 3.13353 -0.00414 0.02103 -3.11664 -0.00196 3.13510 -3.12951 0.00754 -3.09554 0.03463 0.00184 3.13200 0.00001 3.13330 -3.11196 0.02133 -3.13783 0.00422 -0.00017 -3.14131 0.00323 -3.13882 -3.13385 0.00729 0.00631 -3.13972 -3.12372 0.01343 -0.00720 3.13888 -3.14045 0.00563 0.00000 -0.00002 0.00015 0.00000 -0.00003 -0.00004 0.00005 -0.00005 0.00001 0.00003 -0.00001 -0.00005 -0.00003 -0.00003 -0.00002 -0.00007 -0.00001 -0.00003 -0.00001 -0.00004 0.00001 0.00001 0.00000 -0.00002 0.00003 -0.00001 0.00007 -0.00007 0.00000 0.00001 -0.00002 0.00001 -0.00002 0.00003 -0.00001 -0.00008 0.00005 0.00003 -0.00004 -0.00002 0.00006 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00004 -0.00002 0.00006 0.00000 0.00002 -0.00002 0.00000 -0.00002 0.00002 0.00005 0.00000 -0.00004 0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00002 -0.00004 -0.00002 -0.00002 0.00000 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00007 -0.00001 -0.00004 0.00006 0.00003 0.00003 0.00006 -0.00002 -0.00001 0.00000 -0.00002 0.00001 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00003 0.00008 -0.00006 0.00012 -0.00001 -0.00011 0.00003 0.00002 -0.00006 0.00001 -0.00001 0.00000 0.00012 -0.00014 0.00001 0.00010 -0.00009 -0.00001 -0.00002 0.00000 0.00002 0.00004 -0.00001 -0.00003 0.00006 -0.00009 0.00003 -0.00002 -0.00001 0.00003 -0.00004 -0.00001 0.00005 -0.00004 -0.00001 0.00006 0.00166 0.00156 0.00108 0.00099 -0.00049 -0.00074 0.00006 -0.00019 0.00042 0.00054 -0.00015 -0.00004 -0.00025 -0.00005 -0.00016 0.00004 -0.00002 -0.00008 -0.00010 -0.00017 0.00002 0.00000 0.00027 0.00025 0.00017 0.00013 0.00006 0.00002 0.00017 0.00018 -0.00002 -0.00001 0.00014 0.00004 0.00021 0.00011 0.00000 -0.00014 0.00002 -0.00012 -0.00010 0.00003 -0.00007 0.00007 0.00005 0.00003 0.00005 0.00003 -0.00012 -0.00009 -0.00001 0.00001 0.00005 -0.00006 0.00042 -0.00002 -0.00007 -0.00008 0.00008 -0.00012 0.00005 0.00007 -0.00003 -0.00009 -0.00008 -0.00007 -0.00003 -0.00016 -0.00001 -0.00010 -0.00002 -0.00006 0.00002 0.00003 0.00001 -0.00020 0.00023 0.00000 0.00034 -0.00039 0.00005 0.00005 -0.00014 0.00009 -0.00009 0.00022 -0.00013 -0.00039 0.00020 0.00016 -0.00019 -0.00021 0.00040 0.00006 -0.00005 -0.00001 0.00008 -0.00012 0.00004 -0.00026 -0.00013 0.00039 0.00003 0.00007 -0.00010 -0.00002 -0.00014 0.00016 0.00020 0.00003 -0.00023 0.00076 0.00006 0.00167 0.00097 0.00023 -0.00014 -0.00066 -0.00103 -0.00032 -0.00021 0.00059 0.00069 -0.00200 -0.00111 -0.00132 -0.00043 0.00080 0.00094 0.00016 0.00030 -0.00044 0.00016 -0.00007 0.00054 -0.00002 -0.00015 -0.00012 -0.00025 0.00112 0.00098 0.00026 0.00012 0.00027 -0.00006 0.00014 -0.00019 0.00102 0.00053 0.00041 -0.00008 -0.00048 0.00001 -0.00035 0.00014 0.00019 0.00032 0.00034 0.00047 -0.00045 -0.00059 -0.00011 -0.00025 0.00012 -0.00007 0.00037 0.00004 -0.00004 -0.00006 0.00014 -0.00014 0.00005 0.00007 -0.00005 -0.00008 -0.00010 -0.00007 -0.00001 -0.00016 -0.00001 -0.00010 -0.00003 -0.00007 0.00001 0.00002 0.00001 -0.00024 0.00031 -0.00006 0.00046 -0.00040 -0.00006 0.00008 -0.00012 0.00003 -0.00008 0.00021 -0.00013 -0.00027 0.00006 0.00017 -0.00009 -0.00030 0.00038 0.00005 -0.00005 0.00000 0.00012 -0.00013 0.00001 -0.00020 -0.00022 0.00042 0.00001 0.00006 -0.00007 -0.00006 -0.00015 0.00021 0.00016 0.00002 -0.00017 0.00241 0.00162 0.00275 0.00196 -0.00026 -0.00088 -0.00060 -0.00122 0.00011 0.00032 0.00044 0.00066 -0.00225 -0.00117 -0.00148 -0.00039 0.00078 0.00086 0.00006 0.00013 -0.00042 0.00017 0.00020 0.00079 0.00015 -0.00001 -0.00007 -0.00023 0.00129 0.00116 0.00025 0.00011 0.00042 -0.00002 0.00035 -0.00008 0.00101 0.00040 0.00042 -0.00020 -0.00058 0.00004 -0.00041 0.00021 0.00024 0.00036 0.00038 0.00050 -0.00057 -0.00068 -0.00013 -0.00024 3.46250 3.45308 2.82335 2.68646 2.68438 2.68340 2.69409 2.65618 2.06761 2.66604 2.06624 2.66275 2.66318 2.07033 2.65904 2.67329 2.06931 2.66836 2.06677 2.67063 2.06895 2.06665 2.06904 2.07747 2.13120 2.07365 2.17938 2.07479 2.02902 2.08524 2.10067 2.09689 2.10368 2.08936 2.09006 2.11424 2.02756 2.14048 2.13155 2.06050 2.09077 2.07017 2.07716 2.13585 2.11011 2.09152 2.08155 2.08609 2.08834 2.10870 2.09179 2.09141 2.09995 2.05783 2.10857 2.11678 2.08739 2.08823 2.10756 2.33084 -0.80919 -0.85609 2.28706 3.10250 -0.06887 0.00474 3.11655 -3.09829 0.02949 -0.00194 3.12584 -0.05496 3.13409 3.08510 -0.00903 -3.13528 -0.02276 0.00774 3.12026 3.13310 -0.00397 0.02123 -3.11585 -0.00180 3.13508 -3.12958 0.00731 -3.09424 0.03579 0.00208 3.13211 0.00043 3.13328 -3.11160 0.02125 -3.13681 0.00462 0.00025 -3.14151 0.00265 -3.13878 -3.13426 0.00750 0.00655 -3.13936 -3.12334 0.01393 -0.00777 3.13820 -3.14058 0.00539 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000147 0.000028 0.005437 0.001535 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.936519e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 2 3 3 3 4 4 5 5 6 6 7 8 8 9 10 10 11 11 12 12 13 14 7 9 4 5 6 7 8 9 15 10 16 11 12 17 13 13 18 14 19 14 20 21 22 1.8322 1.8273 1.4939 1.4216 1.4205 1.42 1.4256 1.4057 1.0941 1.4108 1.0934 1.4091 1.4094 1.0956 1.4071 1.4147 1.095 1.4121 1.0937 1.4133 1.0948 1.0936 1.0949 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 4 4 5 3 3 7 3 3 9 3 3 10 1 1 4 4 4 12 2 2 5 6 6 13 7 7 14 8 8 14 9 9 10 11 11 12 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 5 6 6 7 8 8 9 15 15 10 16 16 4 11 11 12 17 17 5 13 13 13 18 18 14 19 19 14 20 20 10 21 21 12 22 22 119.0442 122.0906 118.8146 124.8432 118.8993 116.2574 119.4706 120.3665 120.1417 120.5366 119.6991 119.7595 121.1527 116.1671 122.6307 122.1337 118.075 119.7704 118.6096 119.0151 122.375 120.8935 119.8427 119.2634 119.5354 119.6659 120.7953 119.8504 119.8255 120.3224 117.9089 120.8208 121.2703 119.5895 119.6459 120.7641 -DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 5 5 6 6 4 4 6 6 4 4 5 5 3 3 8 8 3 3 7 7 3 3 15 15 3 3 16 16 1 1 4 4 4 4 17 17 2 2 5 5 6 6 18 18 7 7 19 19 8 8 20 3 3 3 3 3 3 3 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 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 7 8 7 8 9 15 9 15 10 16 10 16 1 11 1 11 12 17 12 17 2 13 2 13 13 18 13 18 14 19 14 19 14 20 14 20 10 21 10 21 9 21 9 21 12 22 12 22 11 22 11 133.409 -46.456 -49.2082 130.9268 177.7751 -3.8956 0.3057 178.635 -177.5251 1.671 -0.1365 179.0596 -3.0201 179.6371 176.8481 -0.4948 -179.6833 -1.353 0.4402 178.7706 179.5379 -0.2372 1.2048 -178.5703 -0.1121 179.6277 -179.3077 0.4322 -177.3612 1.9839 0.1052 179.4503 0.0008 179.5251 -178.302 1.2223 -179.7842 0.2419 -0.01 -179.9839 0.1851 -179.8411 -179.5563 0.4176 0.3613 -179.8928 -178.9762 0.7697 -0.4126 179.8445 -179.9345 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 215.0343999999999 AuxInfo=1/0/N:12,14,10,6,13,8,11,5,3,9,4,7,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22ClClC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s3;s3;s3;s1s4;s4;s2s5;s6;s7;s8;s9s10;s11s12;s5;s6;s8;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.824752 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9PZ 10PX 10PY 10PZ 3 C 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 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 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74382 1.22404 0.97452 1.00956 1.08875 0.92448 1.80064 1.78606 1.80210 0.22699 0.22813 0.22741 0.90203 0.71718 0.91462 0.87868 0.59365 0.95061 0.74381 1.22405 0.97432 1.00992 1.08765 0.92313 1.79587 1.80218 1.79100 0.22738 0.22757 0.22772 0.84156 0.91402 0.78011 0.78996 0.95931 0.69049 1.17428 0.81381 0.75592 0.39981 0.92341 0.78732 0.93000 -0.15532 0.22022 -0.17324 1.17426 0.81376 0.75501 0.37077 0.92699 0.91759 0.80194 -0.13840 -0.23918 0.20398 1.17433 0.81393 0.75056 0.52435 0.90667 0.78621 0.94676 -0.00753 0.22353 0.23019 1.17435 0.81399 0.75310 0.53049 0.93217 0.77183 0.93000 0.09873 0.23380 0.15226 1.17435 0.81379 0.74339 0.69906 0.93466 0.82137 0.84662 0.10159 -0.00481 0.25674 1.17437 0.81397 0.75501 0.52576 0.93035 0.92887 0.77036 0.08108 0.15658 0.23776 1.17436 0.81396 0.75359 0.60225 0.90639 0.83547 0.86139 -0.00490 0.24673 -0.04973 1.17438 0.81411 0.75752 0.50297 0.92697 0.75816 0.93898 -0.02857 0.23601 0.11771 1.17435 0.81403 0.75361 0.50011 0.90897 0.94551 0.77818 0.00595 0.11188 0.22474 1.17437 0.81413 0.75576 0.50698 0.92317 0.93975 0.76445 0.00470 0.11885 0.23076 1.17435 0.81406 0.75269 0.51679 0.95283 0.77964 0.90206 0.16274 0.22349 -0.05054 1.17438 0.81413 0.75635 0.52040 0.94584 0.91411 0.76484 0.14330 -0.03584 0.23097 0.51442 0.21567 0.51814 0.22778 0.51743 0.22319 0.51934 0.24259 0.51575 0.22762 0.51975 0.24159 0.51608 0.22850 0.51929 0.24149 1.7037 1.2642 -1.4480 2.5686 -85.8349 -94.6235 -92.9935 2.4099 6.6398 0.0372 5.3157 -3.4729 -1.8428 2.4099 6.6398 0.0372 92.9511 52.8097 -55.1698 32.0428 11.5984 -29.1105 7.3890 10.2952 -13.3982 -2.9436 -3310.9253 -812.6307 -658.5353 91.0953 246.7963 95.6176 -7.8926 150.8621 9.1646 -720.3538 -730.3073 -269.6008 -4.4685 40.5697 22.8050 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 215.0343999999999 AuxInfo=1/0/N:12,14,10,6,13,8,11,5,3,9,4,7,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22ClClC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s3;s3;s3;s1s4;s4;s2s5;s6;s7;s8;s9s10;s11s12;s5;s6;s8;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.904035 0.000000 3.240276 4.117861 0.000000 2.839963 5.294093 1.493855 0.000000 4.401622 2.788352 1.421595 2.512875 0.000000 3.249945 4.625184 1.420534 2.550346 2.446524 0.000000 1.832214 6.474002 2.583024 1.420023 3.723647 3.215051 0.000000 4.133718 5.586477 2.514405 1.425577 3.036278 3.688179 2.416588 0.000000 5.286436 1.827330 2.441931 3.801817 1.405659 2.797898 4.937834 4.380548 0.000000 4.399595 4.104606 2.458588 3.839473 2.822673 1.410770 4.583722 4.860171 2.417636 0.000000 2.760377 7.642545 3.875866 2.481930 4.907147 4.569892 1.409108 2.812045 6.208693 5.959820 0.000000 4.633906 6.897198 3.827504 2.481098 4.400510 4.916036 2.804589 1.409352 5.768978 6.175896 2.441760 0.000000 5.318850 2.795248 2.858928 4.351869 2.464552 2.457897 5.319651 5.163330 1.407109 1.414732 6.684228 6.557889 0.000000 4.091056 7.828606 4.363726 2.871109 5.182837 5.276782 2.437491 2.442621 6.560865 6.644198 1.412090 1.413273 7.217642 0.000000 4.867839 2.905664 2.188738 2.725145 1.094106 3.444089 3.933883 2.839821 2.171974 3.916489 4.906438 4.069705 3.448423 4.963724 0.000000 2.847792 5.718562 2.180052 2.774116 3.439235 1.093434 3.028866 3.963567 3.891251 2.171917 4.280985 4.991525 3.444019 5.122642 4.352766 0.000000 5.005574 4.998877 2.685030 2.168584 2.783991 3.872418 3.408788 1.095611 3.995697 4.818032 3.907454 2.172557 4.890003 3.434515 2.487286 4.345656 0.000000 4.864153 4.966445 3.448483 4.721514 3.917690 2.174135 5.298422 5.785861 3.411650 1.095035 6.651570 7.049027 2.171434 7.424433 5.011520 2.498428 5.785529 0.000000 2.844730 8.546212 4.750980 3.461734 5.830616 5.278466 2.169635 3.905542 7.082749 6.651728 1.093700 3.439491 7.466966 2.184390 5.869288 4.849122 5.000980 7.246741 0.000000 5.728602 7.342185 4.686822 3.465297 5.068994 5.809766 3.899361 2.172506 6.395749 6.998775 3.437288 1.094831 7.272016 2.181364 4.602388 5.938086 2.497958 7.891058 4.351458 0.000000 6.280883 2.928819 3.952502 5.445287 3.452568 3.453845 6.395816 6.224613 2.180092 2.191724 7.768982 7.626101 1.093614 8.310007 4.345451 4.353141 5.881936 2.517775 8.531920 8.306687 0.000000 4.932253 8.852598 5.458577 3.965955 6.250101 6.348655 3.428591 3.440042 7.636519 7.725540 2.173077 2.186112 8.311827 1.094884 5.965266 6.133447 4.345977 8.482419 2.513667 2.526062 9.403916 0.000000 0.9361844 0.3077810 0.2525670 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= 169 169 169 169 169 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 5886 NPrTT= 29236 LenC2= 5293 LenP2D= 17573. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 7.87D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 167 167 167 167 167 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -1381.12153628474 -1381.18105996823 -0.059523683497 -1381.34926218999 -0.168202221759 -1381.34820548784 0.001056702154 -1381.37877825079 -0.030572762947 -1381.37911796478 -0.000339713995 -1381.37917163378 -0.000053668998 -1381.37918612221 -0.000014488424 -1381.37918820124 -0.000002079033 -1381.37935458250 -0.000166381258 -1381.37935476313 -0.000000180631 -1381.37935467795 0.000000085177 -1381.37935490957 -0.000000231621 -1381.37935491404 -0.000000004472 -1381.37935491426 -0.000000000216 -1381.37935491430 -0.000000000036 -1381.37935491427 0.000000000024 -1381.37935491 17 1.377361104711e+03 -5.225628407344e+03 1.483054691111e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383407. IVT= 109754 IEndB= 109754 NGot= 4160749568 MDV= 4049954934 LenX= 4049954934 LenY= 4049924909 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.70276928e-01 4.97368503e-01 -5.69698103e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 17 17 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.019360925 -0.036701024 0.002106992 -0.028051273 0.004108973 0.036010663 -0.012951788 -0.003623804 -0.002764574 0.003845031 0.001971983 0.001303478 -0.000843292 0.002364427 0.013911067 0.000439599 -0.001509697 -0.014516674 0.019603276 0.022172505 -0.000152406 0.006957232 0.010164966 -0.000355006 0.019483835 -0.002713460 -0.025807921 -0.001439253 -0.000585143 -0.006458475 0.011189789 -0.007362723 0.002418508 0.005724356 0.011600359 -0.000811200 -0.015762419 -0.001164659 -0.004367152 0.009310672 0.001472259 0.001128499 0.002033535 0.000252069 0.003866781 0.005351789 -0.000452361 -0.002365671 -0.006009545 0.001415021 -0.000960570 -0.003216598 -0.000785519 -0.005113169 0.000723765 -0.005787760 0.000873649 0.002746265 0.005740967 -0.000353481 -0.005991178 -0.000047890 0.001454766 0.006217129 -0.000529490 0.000951896 0.036701024 0.010708905 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1381.39660688834 -1381.39670334046 -0.000096452126 -1381.39669978297 0.000003557492 -1381.39670434644 -0.000004563464 -1381.39680276559 -0.000098419151 -1381.39680287283 -0.000000107247 -1381.39680282133 0.000000051506 -1381.39680297708 -0.000000155749 -1381.39680299208 -0.000000015000 -1381.39680299231 -0.000000000231 -1381.39680299231 0.000000000001 -1381.39680299232 -0.000000000011 -1381.39680299 12 1.376365351547e+03 -5.174135493118e+03 1.457855665479e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383407. IVT= 109754 IEndB= 109754 NGot= 4160749568 MDV= 4049954934 LenX= 4049954934 LenY= 4049924909 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 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 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74384 1.22401 0.97476 1.00995 1.08903 0.92931 1.80152 1.78457 1.80138 0.22723 0.22882 0.22782 0.90933 0.69097 0.90122 0.92254 0.62504 0.95761 0.74383 1.22402 0.97460 1.01037 1.08754 0.93022 1.79570 1.79921 1.79264 0.22786 0.22804 0.22823 0.83349 0.87332 0.79308 0.82875 0.91655 0.77911 1.17436 0.81389 0.75454 0.44167 0.89616 0.81409 0.88729 -0.14066 0.15399 -0.15483 1.17435 0.81385 0.75306 0.43419 0.90666 0.89908 0.79789 -0.14079 -0.27974 0.20704 1.17436 0.81396 0.74986 0.55477 0.90120 0.81215 0.90992 0.00009 0.23463 0.21995 1.17439 0.81401 0.75350 0.55364 0.92581 0.79471 0.89020 0.10041 0.22057 0.16143 1.17450 0.81380 0.74151 0.74333 0.92945 0.76908 0.82752 0.09530 -0.01477 0.25053 1.17440 0.81399 0.75397 0.55856 0.93021 0.91090 0.76634 0.09040 0.14374 0.23337 1.17451 0.81395 0.74960 0.65397 0.88379 0.82156 0.82544 -0.02782 0.18489 0.01171 1.17442 0.81414 0.75692 0.51904 0.91703 0.79174 0.89559 -0.01925 0.21433 0.14140 1.17439 0.81407 0.75442 0.51843 0.90293 0.93411 0.77745 0.02250 0.11135 0.21800 1.17440 0.81415 0.75489 0.52390 0.91306 0.92770 0.76789 0.00359 0.11993 0.23834 1.17439 0.81410 0.75394 0.53495 0.95027 0.79783 0.86617 0.16378 0.17493 0.01248 1.17442 0.81416 0.75694 0.53226 0.94191 0.89707 0.76310 0.14291 -0.02378 0.22623 0.51133 0.21352 0.51425 0.22418 0.51464 0.22971 0.51473 0.25055 0.51132 0.23093 0.51485 0.24972 0.51127 0.22958 0.51457 0.24701 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Cl Cl C C C C C C C C C C C C H H H H H H H H -0.048946 -0.066530 0.359486 0.434408 -0.370896 -0.388674 -0.330272 -0.375884 -0.091596 -0.205351 -0.227638 -0.237860 -0.242850 -0.225226 0.275146 0.261575 0.255647 0.234720 0.257748 0.235425 0.259149 0.238418 0.00000 7.86160977e-01 3.62902481e-01 -4.33207992e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9982 0.9224 -1.1011 2.4609 -85.4523 -95.5594 -94.8842 5.4648 7.9430 3.0498 6.5130 -3.5941 -2.9189 5.4648 7.9430 3.0498 95.5743 23.8966 -12.2573 29.2434 -7.3372 -19.4001 6.3936 -2.6280 2.8926 2.1134 -3490.2232 -1033.4877 -613.8117 294.2714 262.2134 279.5066 -223.1957 151.4728 -216.1826 -802.7257 -763.8027 -280.4392 -58.5929 60.1639 97.0767 0 -1381.396803 7.75E-9 5.347E-5 4.8422387,-2.6721165,-2.1701223,4.0629706,5.9054448,2.2674266 C01 [X(C12H8Cl2)] 0.786161 0.3629025 -0.433208 @ -0.000038712 0.000001825 0.000032625 0.000008264 -0.000021592 -0.000014827 -0.000150853 0.000063511 -0.000106412 0.000118051 -0.000169239 0.000069308 -0.000077434 -0.000000123 -0.000021191 0.000067609 0.000000379 0.000023375 0.000117450 0.000081648 -0.000028814 0.000033425 0.000137635 0.000007708 0.000038644 0.000027632 0.000010407 -0.000073472 0.000008697 0.000073479 0.000051765 0.000015864 0.000004662 -0.000001255 -0.000052950 0.000011414 0.000050702 -0.000013522 -0.000066898 -0.000111966 -0.000014410 -0.000004899 0.000017753 -0.000016272 0.000013793 -0.000023097 -0.000021751 0.000007112 -0.000013843 -0.000047923 -0.000007148 0.000010113 -0.000004559 0.000005334 -0.000033643 -0.000010628 -0.000006252 0.000018443 0.000001670 -0.000004398 -0.000011276 0.000005683 0.000018866 0.000003331 0.000028425 -0.000017245 215.0343999999999 AuxInfo=1/0/N:12,14,10,6,13,8,11,5,3,9,4,7,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22ClClC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s3;s3;s3;s1s4;s4;s2s5;s6;s7;s8;s9s10;s11s12;s5;s6;s8;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000033100 EM64L-G09RevD.01 2-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C12H8Cl2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 215.0343999999999 0 1 AuxInfo=1/0/N:12,14,10,6,13,8,11,5,3,9,4,7,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22ClClC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s3;s3;s3;s1s4;s4;s2s5;s6;s7;s8;s9s10;s11s12;s5;s6;s8;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22823.inp" -scrdir="/scratch/" chk=000033100-Freq.chk nprocshared=8 mem=31GB #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 000033100 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 35 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000219 0.000058 0.006974 0.002115 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.284995e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 958.5176466246 172 392 172 57 57 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 22 22 22 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 215.0343999999999 AuxInfo=1/0/N:12,14,10,6,13,8,11,5,3,9,4,7,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22ClClC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s3;s3;s3;s1s4;s4;s2s5;s6;s7;s8;s9s10;s11s12;s5;s6;s8;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.904035 0.000000 3.240277 4.117861 0.000000 2.839963 5.294093 1.493855 0.000000 4.401622 2.788352 1.421595 2.512875 0.000000 3.249945 4.625185 1.420535 2.550346 2.446525 0.000000 1.832215 6.474003 2.583024 1.420023 3.723647 3.215051 0.000000 4.133719 5.586477 2.514405 1.425577 3.036278 3.688179 2.416588 0.000000 5.286436 1.827331 2.441930 3.801816 1.405659 2.797898 4.937833 4.380548 0.000000 4.399596 4.104606 2.458589 3.839474 2.822673 1.410770 4.583722 4.860171 2.417636 0.000000 2.760378 7.642545 3.875866 2.481930 4.907147 4.569892 1.409108 2.812044 6.208693 5.959820 0.000000 4.633907 6.897197 3.827504 2.481098 4.400510 4.916036 2.804589 1.409351 5.768978 6.175897 2.441761 0.000000 5.318849 2.795249 2.858929 4.351869 2.464552 2.457897 5.319651 5.163330 1.407109 1.414731 6.684228 6.557889 0.000000 4.091056 7.828606 4.363726 2.871109 5.182837 5.276782 2.437490 2.442620 6.560864 6.644198 1.412090 1.413273 7.217642 0.000000 4.867839 2.905664 2.188739 2.725145 1.094107 3.444090 3.933883 2.839822 2.171974 3.916490 4.906438 4.069705 3.448423 4.963724 0.000000 2.847792 5.718563 2.180051 2.774115 3.439235 1.093434 3.028866 3.963566 3.891251 2.171917 4.280985 4.991525 3.444019 5.122641 4.352767 0.000000 5.005574 4.998877 2.685030 2.168584 2.783991 3.872419 3.408788 1.095611 3.995697 4.818032 3.907454 2.172557 4.890004 3.434515 2.487286 4.345655 0.000000 4.864152 4.966445 3.448483 4.721513 3.917689 2.174134 5.298422 5.785861 3.411649 1.095034 6.651569 7.049026 2.171433 7.424432 5.011519 2.498428 5.785528 0.000000 2.844730 8.546211 4.750980 3.461734 5.830616 5.278466 2.169635 3.905541 7.082749 6.651728 1.093700 3.439491 7.466965 2.184390 5.869289 4.849121 5.000980 7.246740 0.000000 5.728602 7.342185 4.686821 3.465297 5.068994 5.809766 3.899360 2.172506 6.395749 6.998775 3.437287 1.094831 7.272016 2.181364 4.602388 5.938085 2.497957 7.891057 4.351458 0.000000 6.280883 2.928820 3.952502 5.445287 3.452567 3.453845 6.395815 6.224613 2.180092 2.191724 7.768982 7.626101 1.093613 8.310006 4.345450 4.353141 5.881936 2.517774 8.531919 8.306686 0.000000 4.932254 8.852597 5.458577 3.965955 6.250101 6.348655 3.428591 3.440041 7.636519 7.725541 2.173077 2.186112 8.311827 1.094884 5.965266 6.133447 4.345977 8.482419 2.513667 2.526062 9.403915 0.000000 C12H8Cl2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 215.0343999999999 AuxInfo=1/0/N:12,14,10,6,13,8,11,5,3,9,4,7,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22ClClC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s3;s3;s3;s1s4;s4;s2s5;s6;s7;s8;s9s10;s11s12;s5;s6;s8;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.9361842 0.3077810 0.2525671 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= 5886 NPrTT= 29236 LenC2= 5293 LenP2D= 17573. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 7.87D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 166 166 166 166 166 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -1381.17657604500 -1381.22250217899 -0.045926133994 -1381.37055714687 -0.148054967878 -1381.37051387898 0.000043267890 -1381.39630550068 -0.025791621698 -1381.39662631426 -0.000320813580 -1381.39668345546 -0.000057141206 -1381.39670300895 -0.000019553483 -1381.39677604593 -0.000073036981 -1381.39677612113 -0.000000075206 -1381.39677605456 0.000000066572 -1381.39677628751 -0.000000232947 -1381.39677629606 -0.000000008549 -1381.39677629617 -0.000000000110 -1381.39677629627 -0.000000000100 -1381.39677629627 -0.000000000006 -1381.39677630 16 1.376365388264e+03 -5.174135505325e+03 1.457855694141e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=113383687. IVT= 110034 IEndB= 110034 NGot= 4160749568 MDV= 4049954654 LenX= 4049954654 LenY= 4049924629 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= 14878 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 4160749172 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=113280401. 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 9.50D-15 1.45D-09 XBig12= 4.28D+02 1.15D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 9.50D-15 1.45D-09 XBig12= 5.85D+01 2.04D+00. 66 vectors produced by pass 2 Test12= 9.50D-15 1.45D-09 XBig12= 4.86D-01 1.13D-01. 66 vectors produced by pass 3 Test12= 9.50D-15 1.45D-09 XBig12= 4.23D-04 2.27D-03. 56 vectors produced by pass 4 Test12= 9.50D-15 1.45D-09 XBig12= 9.00D-08 2.86D-05. 9 vectors produced by pass 5 Test12= 9.50D-15 1.45D-09 XBig12= 1.56D-11 3.18D-07. 2 vectors produced by pass 6 Test12= 9.50D-15 1.45D-09 XBig12= 3.15D-15 6.21D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 331 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 145.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 207.518 -11.798 154.429 -0.887 4.862 76.005 370.717 -14.053 322.585 -2.223 13.254 128.856 (Enter /mnt/data/applications/G09/g09/l716.exe) PT703.600S Tue May 2 22:34:53 2017 -100.70801 -100.70443 -9.97768 -9.97256 -9.94344 -9.93833 -9.92890 -9.92710 -9.92615 -9.92583 -9.92560 -9.92381 -9.92363 -9.91922 -9.18708 -9.18345 -7.01281 -7.00918 -6.99926 -6.99866 -6.99549 -6.99516 -0.82426 -0.81071 -0.76940 -0.76490 -0.72232 -0.68289 -0.67842 -0.66669 -0.58630 -0.56628 -0.55265 -0.53224 -0.48560 -0.46350 -0.44037 -0.43164 -0.41983 -0.40860 -0.39539 -0.39187 -0.38921 -0.36170 -0.35219 -0.34650 -0.33143 -0.32495 -0.32126 -0.29673 -0.29431 -0.27205 -0.27070 -0.25918 -0.23578 -0.22948 -0.21861 -0.07640 -0.05689 -0.05129 -0.03420 -0.02345 -0.01531 0.07188 0.08954 0.10066 0.10840 0.12068 0.12701 0.12842 0.13586 0.14155 0.15802 0.17246 0.18795 0.19832 0.20802 0.21441 0.23277 0.24225 0.25535 0.25936 0.27138 0.28048 0.29750 0.30832 0.32020 0.32646 0.33483 0.34849 0.34986 0.35286 0.36048 0.36729 0.37008 0.37356 0.37700 0.38331 0.38854 0.39303 0.40520 0.42067 0.42564 0.43599 0.44516 0.45009 0.45129 0.48200 0.49929 0.50178 0.52678 0.54109 0.55057 0.58486 0.59599 0.60854 0.61398 0.61622 0.62564 0.62972 0.67515 0.68474 0.68878 0.70945 0.74331 0.74632 0.78110 0.81709 0.82841 0.87251 0.89916 0.90220 0.91433 0.93036 0.97065 0.98580 1.00113 1.02707 1.04026 1.09006 1.11504 1.13877 1.14929 1.18675 1.20158 1.24926 1.26168 1.33456 1.43984 1.46892 5.87410 5.88249 5.90553 5.90761 5.90866 5.94010 8.80665 8.83885 22.23409 22.40904 22.50914 22.52715 22.55169 22.59435 22.63211 22.64933 22.66856 22.68227 22.75881 22.76696 217.70850 217.74633 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Cl Cl C C C C C C C C C C C C H H H H H H H H -0.048933 -0.066517 0.359410 0.434399 -0.370780 -0.388720 -0.330269 -0.375843 -0.091614 -0.205307 -0.227709 -0.237897 -0.242889 -0.225202 0.275131 0.261603 0.255642 0.234715 0.257764 0.235443 0.259165 0.238407 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 C C C C C C C C C C C C -0.048933 -0.066517 0.359410 0.434399 -0.095648 -0.127117 -0.330269 -0.120201 -0.091614 0.029408 0.030055 -0.002454 0.016276 0.013205 0.00000 7.41023657e-01 -2.57772072e-01 5.67351107e-01 2.07518421e+02 -1.17982622e+01 1.54429451e+02 -8.87166710e-01 4.86195209e+00 7.60047994e+01 -7.1358 0.0014 0.0020 0.0027 3.1087 8.8073 37.2669 73.1734 91.5091 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 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