Gaussian 09 GINC-KIMIK2073 CBGUSER 000212986 EM64L-G09RevD.01 17-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 198.41129999999993 0 1 AuxInfo=1/0/N:8,9,7,6,10,1,2,3,5,4/E:(1,2)(6,7,8)/rA:19ClClClOOCCCCCHHHHHHHHH/rB:;;;;s4;s5s6;s6;s6;s1s2s3s7;s7;s8;s8;s8;s9;s9;s9;s4;s5;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12964.inp" -scrdir="/scratch/" chk=000212986.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000212986 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 35 35 35 16 16 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 4 4 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 6 18 7 19 7 8 9 10 11 12 13 14 15 16 17 1.742 1.7838 1.7544 1.4368 0.9742 1.4236 0.9858 1.5764 1.5264 1.5181 1.543 1.1176 1.1029 1.0966 1.094 1.1001 1.0975 1.0984 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 7 4 4 4 7 7 8 5 5 5 6 6 10 6 6 6 12 12 13 6 6 6 15 15 16 1 1 1 2 2 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 18 19 7 8 9 8 9 9 6 10 11 10 11 11 12 13 14 13 14 14 15 16 17 16 17 17 2 3 7 3 7 7 112.6354 111.2227 105.6138 110.7177 104.8659 108.4356 113.7526 113.1525 104.8056 108.2154 109.8759 116.134 108.9036 108.7613 110.2525 111.3124 113.1581 107.3941 106.6876 107.7618 111.4619 111.2619 111.2865 105.9455 108.72 107.9492 107.7525 109.6167 112.9341 106.2762 107.9478 111.9906 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 18 19 19 19 4 4 4 8 8 8 9 9 9 4 4 4 7 7 7 9 9 9 4 4 4 7 7 7 8 8 8 5 5 5 6 6 6 11 11 11 4 4 4 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 7 8 9 6 10 11 5 10 11 5 10 11 5 10 11 12 13 14 12 13 14 12 13 14 15 16 17 15 16 17 15 16 17 1 2 3 1 2 3 1 2 3 -84.9923 32.1857 154.551 -178.1848 57.3006 -61.3201 173.4831 -67.1878 55.9525 54.7749 174.104 -62.7557 -72.0591 47.27 170.4103 -177.4373 63.4861 -58.0493 -62.0075 178.9159 57.3805 65.172 -53.9046 -175.44 44.07 -73.9468 165.6223 -70.8313 171.1519 50.721 164.8393 46.8225 -73.6084 165.8175 -75.1658 41.4835 48.3584 167.3752 -75.9755 -74.8561 44.1607 160.8099 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 102 114 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 19 19 19 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= 4095 NPrTT= 19149 LenC2= 3800 LenP2D= 12279. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 3.38D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00097 0.00378 0.00416 0.00515 0.00859 0.01386 0.04232 0.04857 0.05074 0.05523 0.05658 0.05775 0.05919 0.06358 0.06568 0.08140 0.08317 0.09418 0.15023 0.15324 0.15926 0.15986 0.16007 0.16012 0.16078 0.16193 0.16884 0.17240 0.19541 0.20265 0.22642 0.23545 0.25807 0.28224 0.28767 0.29809 0.30259 0.31056 0.31964 0.32728 0.33558 0.33802 0.33955 0.34019 0.34155 0.34400 0.39587 0.43429 0.44387 0.50754 0.52416 RFO step: Lambda=-7.51247252D-09. 1 2 0.00075214 0.00000025 0.00000021 0.00000002 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 A30 A31 A32 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 3.47667 3.65515 3.49739 2.79151 1.87534 2.74996 1.87894 2.98436 2.92347 2.89714 2.94390 2.10759 2.07965 2.08625 2.09422 2.08142 2.08491 2.08221 1.90800 1.90476 1.91056 1.90820 1.83353 1.86560 2.00131 1.94371 1.85120 1.90305 1.93803 2.09839 1.86088 1.81117 1.94205 1.89397 1.94389 1.90986 1.87928 1.89412 1.93279 1.89876 1.93285 1.88627 1.90598 1.90642 1.86154 1.92209 1.98707 1.84900 1.83954 1.99230 -1.24378 0.79444 2.88212 -3.07863 0.92144 -1.06366 2.99531 -1.12191 0.92855 0.93037 3.09635 -1.13639 -1.23293 0.93304 2.98350 3.04493 0.94268 -1.14125 -1.17178 3.00915 0.92522 1.02653 -1.07572 3.12354 0.85312 -1.21753 2.97024 -1.24506 2.96748 0.87206 2.91697 0.84633 -1.24909 3.13889 -1.11025 0.91132 0.99780 3.03185 -1.22977 -1.07783 0.95622 2.97778 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00003 0.00000 0.00001 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00011 -0.00010 -0.00004 -0.00004 -0.00001 -0.00002 -0.00001 0.00001 0.00004 0.00001 -0.00014 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 0.00002 -0.00001 -0.00002 -0.00001 -0.00004 -0.00014 0.00005 -0.00002 0.00008 0.00000 0.00004 -0.00003 -0.00003 0.00005 -0.00003 0.00000 0.00004 -0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00003 -0.00002 -0.00003 -0.00010 0.00003 0.00008 0.00006 -0.00020 -0.00018 -0.00022 0.00005 0.00002 -0.00004 0.00053 0.00053 0.00062 0.00048 0.00048 0.00058 0.00055 0.00055 0.00065 -0.00053 -0.00046 -0.00052 -0.00047 -0.00039 -0.00046 -0.00051 -0.00044 -0.00050 -0.00042 -0.00043 -0.00045 -0.00048 -0.00048 -0.00051 -0.00042 -0.00043 -0.00045 0.00038 0.00036 0.00047 0.00047 0.00045 0.00056 0.00040 0.00038 0.00049 0.00002 0.00007 -0.00008 0.00003 0.00001 0.00009 0.00001 0.00006 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00002 0.00004 -0.00003 0.00005 -0.00001 -0.00004 -0.00001 -0.00005 0.00001 0.00003 0.00000 -0.00001 0.00003 -0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00003 -0.00002 0.00003 0.00000 0.00000 0.00002 -0.00002 -0.00007 0.00001 -0.00002 0.00002 0.00003 0.00002 0.00001 0.00000 0.00000 -0.00027 -0.00024 -0.00030 0.00019 0.00016 0.00019 0.00021 0.00017 0.00020 0.00026 0.00022 0.00025 -0.00007 -0.00003 -0.00008 -0.00004 0.00000 -0.00005 -0.00010 -0.00006 -0.00011 -0.00021 -0.00021 -0.00020 -0.00027 -0.00027 -0.00026 -0.00022 -0.00022 -0.00021 0.00007 -0.00001 0.00005 0.00013 0.00006 0.00011 0.00012 0.00005 0.00010 0.00014 -0.00004 -0.00012 -0.00001 0.00000 0.00008 0.00000 0.00007 0.00003 0.00002 -0.00015 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00002 0.00002 0.00009 -0.00001 0.00004 -0.00003 -0.00004 -0.00005 -0.00019 0.00006 0.00001 0.00008 -0.00002 0.00007 -0.00005 -0.00004 0.00007 -0.00004 -0.00001 0.00007 -0.00003 0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00009 -0.00002 -0.00012 0.00004 0.00011 0.00008 -0.00020 -0.00018 -0.00022 -0.00022 -0.00022 -0.00034 0.00072 0.00068 0.00081 0.00069 0.00066 0.00078 0.00081 0.00077 0.00090 -0.00060 -0.00049 -0.00060 -0.00051 -0.00040 -0.00051 -0.00061 -0.00050 -0.00061 -0.00063 -0.00063 -0.00065 -0.00075 -0.00075 -0.00077 -0.00064 -0.00064 -0.00066 0.00045 0.00035 0.00051 0.00061 0.00051 0.00067 0.00052 0.00043 0.00059 3.47680 3.65512 3.49727 2.79150 1.87534 2.75003 1.87894 2.98443 2.92350 2.89716 2.94375 2.10759 2.07966 2.08626 2.09420 2.08142 2.08492 2.08221 1.90802 1.90478 1.91065 1.90819 1.83358 1.86558 2.00126 1.94366 1.85101 1.90310 1.93804 2.09847 1.86086 1.81123 1.94200 1.89393 1.94396 1.90982 1.87927 1.89419 1.93276 1.89878 1.93285 1.88628 1.90599 1.90642 1.86145 1.92207 1.98695 1.84904 1.83965 1.99238 -1.24398 0.79426 2.88190 -3.07884 0.92122 -1.06400 2.99602 -1.12123 0.92935 0.93107 3.09700 -1.13560 -1.23212 0.93382 2.98440 3.04433 0.94219 -1.14185 -1.17229 3.00875 0.92471 1.02592 -1.07622 3.12292 0.85249 -1.21816 2.96959 -1.24581 2.96673 0.87129 2.91633 0.84568 -1.24975 3.13934 -1.10990 0.91183 0.99841 3.03236 -1.22910 -1.07731 0.95664 2.97837 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000006 0.003500 0.000752 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.063082e-08 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 4 4 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 6 18 7 19 7 8 9 10 11 12 13 14 15 16 17 1.8398 1.9342 1.8507 1.4772 0.9924 1.4552 0.9943 1.5793 1.547 1.5331 1.5578 1.1153 1.1005 1.104 1.1082 1.1014 1.1033 1.1019 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 7 4 4 4 7 7 8 5 5 5 6 6 10 6 6 6 12 12 13 6 6 6 15 15 16 1 1 1 2 2 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 18 19 7 8 9 8 9 9 6 10 11 10 11 11 12 13 14 13 14 14 15 16 17 16 17 17 2 3 7 3 7 7 109.3202 109.1346 109.4669 109.3317 105.0538 106.8911 114.6665 111.3666 106.0659 109.0365 111.0407 120.2288 106.6205 103.7721 111.271 108.5166 111.3765 109.4268 107.6746 108.5249 110.7408 108.7908 110.7444 108.0752 109.2048 109.2296 106.6583 110.1277 113.8508 105.9397 105.398 114.1502 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 18 18 19 19 19 4 4 4 8 8 8 9 9 9 4 4 4 7 7 7 9 9 9 4 4 4 7 7 7 8 8 8 5 5 5 6 6 6 11 11 4 4 4 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 7 8 9 6 10 11 5 10 11 5 10 11 5 10 11 12 13 14 12 13 14 12 13 14 15 16 17 15 16 17 15 16 17 1 2 3 1 2 3 1 2 -71.2635 45.5178 165.1334 -176.3923 52.7945 -60.9434 171.6184 -64.2806 53.2017 53.3066 177.4076 -65.1102 -70.6416 53.4594 170.9417 174.4617 54.0116 -65.3888 -67.1382 172.4116 53.0112 58.8159 -61.6342 178.9654 48.8799 -69.7592 170.1822 -71.3368 170.0241 49.9655 167.1301 48.491 -71.5676 179.8451 -63.6124 52.2147 57.1699 173.7123 -70.4605 -61.7553 54.7871 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 198.41129999999993 AuxInfo=1/0/N:8,9,7,6,10,1,2,3,5,4/E:(1,2)(6,7,8)/rA:19ClClClOOCCCCCHHHHHHHHH/rB:;;;;s4;s5s6;s6;s6;s1s2s3s7;s7;s8;s8;s8;s9;s9;s9;s4;s5;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.848122 0.000000 2.857424 2.830953 0.000000 2.767836 4.506021 4.170162 0.000000 3.965005 3.158048 2.859145 3.606652 0.000000 3.172281 4.163815 3.451121 1.436777 2.378778 0.000000 2.740501 2.694280 2.736071 2.401767 1.423618 1.576374 0.000000 4.625065 5.189914 4.698492 2.438388 2.749963 1.526359 2.517248 0.000000 3.481799 4.806776 3.101832 2.342669 3.026167 1.518088 2.591785 2.540960 0.000000 1.742049 1.783832 1.754419 3.054715 2.404316 2.647349 1.542976 3.937847 3.075698 0.000000 3.077287 2.726909 3.683555 2.607849 2.087513 2.208089 1.117643 2.770375 3.528202 2.176968 0.000000 5.201790 5.318309 4.661850 3.390254 2.398218 2.170613 2.765217 1.102881 2.842734 4.185177 3.155491 0.000000 5.249546 6.180814 5.438906 2.746716 3.766552 2.179249 3.494053 1.096637 2.769728 4.798370 3.774944 1.772591 0.000000 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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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 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 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 0.74386 1.22398 0.97479 1.01026 1.09477 0.89523 1.80412 1.78146 1.80272 0.22657 0.22893 0.22676 0.94854 0.65486 0.92979 0.90435 0.42572 0.89367 0.74385 1.22399 0.97468 1.01072 1.08663 0.90230 1.79026 1.79981 1.79824 0.22829 0.22725 0.22750 0.76531 0.88962 0.86828 0.66165 0.84173 0.80262 0.74385 1.22400 0.97459 1.01064 1.09129 0.89246 1.80308 1.80246 1.78290 0.22671 0.22686 0.22891 0.93437 0.92564 0.67182 0.91095 0.88306 0.46038 1.13229 0.85949 0.94056 0.91179 1.32373 1.09244 1.05166 0.50717 0.36434 0.25427 1.13229 0.85950 0.94100 0.90986 1.16129 1.00788 1.29509 0.37749 0.25064 0.47205 1.17449 0.81394 0.75220 0.43608 0.86619 0.75346 0.88436 0.01757 -0.02956 0.02348 1.17449 0.81400 0.74410 0.49827 0.88178 0.73537 0.91607 0.00114 0.02676 0.19468 1.17420 0.81427 0.72571 0.69443 0.88918 0.93081 0.91488 0.17008 0.22617 0.21341 1.17418 0.81426 0.72463 0.69505 0.93835 0.93877 0.86145 0.23405 0.23249 0.12013 1.17455 0.81361 0.70739 1.01024 0.88016 0.83515 0.81236 0.24096 0.25224 0.21966 0.50876 0.24067 0.50499 0.22609 0.51117 0.25162 0.51551 0.28050 0.50862 0.24357 0.51280 0.26311 0.50823 0.25208 0.49479 0.17010 0.48385 0.15995 1.4059 -1.5130 -1.9745 2.8573 -80.8742 -82.5180 -76.5251 2.1191 -1.7288 0.5928 -0.9018 -2.5456 3.4473 2.1191 -1.7288 0.5928 107.1641 -22.3903 -24.8024 18.7242 -8.1979 -10.3178 38.0444 -0.5635 -9.7903 -3.3583 -1489.8856 -591.9320 -500.9079 19.4451 22.7788 20.4023 -0.1480 0.9893 -12.6571 -355.2020 -326.1216 -185.1758 -2.8071 6.9722 16.0501 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 198.41129999999993 AuxInfo=1/0/N:8,9,7,6,10,1,2,3,5,4/E:(1,2)(6,7,8)/rA:19ClClClOOCCCCCHHHHHHHHH/rB:;;;;s4;s5s6;s6;s6;s1s2s3s7;s7;s8;s8;s8;s9;s9;s9;s4;s5;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 3.027570 0.000000 3.025453 3.022022 0.000000 3.064082 4.838117 4.299027 0.000000 4.130570 3.093877 3.111245 3.724359 0.000000 3.434263 4.314469 3.584025 1.477202 2.425632 0.000000 2.851225 2.787158 2.865535 2.496214 1.455215 1.579254 0.000000 4.834252 5.231220 4.879658 2.467479 2.754085 1.547032 2.511392 0.000000 3.967829 5.040431 3.275725 2.389336 3.078751 1.533102 2.620174 2.543999 0.000000 1.839772 1.934223 1.850738 3.206296 2.454259 2.719955 1.557845 3.987128 3.246536 0.000000 2.978336 2.789724 3.780755 2.648302 2.127659 2.178419 1.115291 2.741115 3.530678 2.120847 0.000000 5.453493 5.361433 4.905171 3.430886 2.455391 2.199932 2.813489 1.100506 2.801437 4.279413 3.215198 0.000000 5.454687 6.239413 5.627994 2.649535 3.805451 2.167236 3.473983 1.103995 2.783349 4.846045 3.697982 1.799475 0.000000 4.968711 5.150206 5.425375 2.786275 3.012352 2.207092 2.698006 1.108213 3.513887 4.212656 2.464451 1.783203 1.795653 0.000000 3.438188 4.973827 2.862223 2.546521 3.669425 2.181648 2.973642 3.494892 1.101439 3.066488 3.881472 3.854339 3.718155 4.354680 0.000000 4.833157 6.101567 4.336903 2.693993 3.962362 2.158085 3.548711 2.680469 1.103289 4.304518 4.326800 2.983759 2.465303 3.725152 1.784512 0.000000 4.523987 4.994545 3.037588 3.363916 2.735044 2.182009 2.808564 2.895491 1.101859 3.401168 3.847854 2.721004 3.296556 3.884282 1.796023 1.797807 0.000000 3.401910 4.964554 4.988857 0.992387 3.988423 2.033955 2.763279 2.542393 3.256590 3.617167 2.502882 3.598175 2.742420 2.453450 3.520155 3.507957 4.148748 0.000000 4.322434 2.531354 3.255650 4.476411 0.994292 3.309259 2.013660 3.648022 3.990010 2.572708 2.403192 3.336530 4.729831 3.711473 4.450801 4.924960 3.603866 4.652798 0.000000 1.0571357 0.6306782 0.5867454 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= 139 139 139 139 139 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 4095 NPrTT= 19149 LenC2= 3772 LenP2D= 12115. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 3.55D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 139 139 140 140 140 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -1725.56337816662 -1724.98321341011 0.580164756515 -1725.71610972580 -0.732896315692 -1725.79555975037 -0.079450024567 -1725.81682502819 -0.021265277820 -1725.82040854602 -0.003583517828 -1725.82071327907 -0.000304733059 -1725.82075571124 -0.000042432162 -1725.82076518670 -0.000009475466 -1725.82076761486 -0.000002428158 -1725.82081156884 -0.000043953979 -1725.82081178924 -0.000000220403 -1725.82081173122 0.000000058025 -1725.82081187084 -0.000000139625 -1725.82081187126 -0.000000000421 -1725.82081187131 -0.000000000050 -1725.82081187133 -0.000000000015 -1725.82081187 17 1.721258536785e+03 -5.962024229156e+03 1.578795894062e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089597. IVT= 80784 IEndB= 80784 NGot= 402653184 MDV= 351025620 LenX= 351025620 LenY= 351005015 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.53122668e-01 -5.95245168e-01 -7.76842609e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 17 17 17 8 8 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.006443054 0.053572127 -0.007121515 -0.038853389 -0.024196537 -0.030690316 -0.007886879 -0.012228080 0.052583224 0.008049763 0.027711509 -0.000093959 0.004821882 -0.024119384 0.004413559 -0.007730341 -0.004673574 -0.006774243 0.011527314 -0.000147829 0.001831608 0.004775008 -0.013194633 0.008987066 0.002027879 -0.002035709 0.012907112 0.026355656 -0.005395308 -0.013706827 -0.000823463 0.007380694 0.003428425 -0.000104841 0.000182850 -0.000199412 0.002946762 0.005385984 0.001801568 -0.003202203 0.000381194 -0.009252512 -0.001778684 -0.000198445 -0.001362300 0.005662983 0.000258561 -0.003312068 0.000016041 -0.001983074 0.001012346 0.004884798 -0.003483332 -0.012919871 -0.004245234 -0.003217017 -0.001531886 0.053572127 0.014839288 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1725.84619664066 -1725.84620582219 -0.000009181530 -1725.84620544172 0.000000380473 -1725.84620602553 -0.000000583814 -1725.84620602711 -0.000000001583 -1725.84620602930 -0.000000002186 -1725.84620602939 -0.000000000086 -1725.84620602939 -0.000000000002 -1725.84620602941 -0.000000000016 -1725.84620603 9 1.720340910283e+03 -5.886730829698e+03 1.541580400711e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089597. IVT= 80784 IEndB= 80784 NGot= 402653184 MDV= 351025620 LenX= 351025620 LenY= 351005015 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= 10153 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 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 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 -100.728888 -100.727502 -100.724262 -18.791339 -18.768929 -10.084926 -10.000822 -9.983917 -9.896420 -9.884614 -9.207693 -9.206337 -9.202870 -7.034412 -7.032985 -7.028735 -7.019456 -7.018941 -7.018094 -7.017684 -7.015342 -7.014619 -0.969619 -0.939648 -0.856210 -0.770191 -0.762731 -0.729376 -0.667754 -0.632879 -0.569257 -0.525181 -0.498037 -0.461461 -0.449514 -0.429754 -0.417651 -0.400888 -0.380642 -0.349789 -0.344210 -0.337873 -0.324878 -0.318356 -0.308656 -0.304599 -0.295085 -0.287858 -0.283741 -0.277201 -0.270911 -0.254086 -0.228749 -0.101241 -0.062082 -0.044968 0.028528 0.044237 0.090089 0.101518 0.114658 0.123484 0.125997 0.138016 0.150160 0.170585 0.180640 0.186554 0.196384 0.209093 0.225064 0.259234 0.278843 0.300175 0.305392 0.329658 0.335448 0.353133 0.376096 0.386759 0.403815 0.422146 0.441806 0.448796 0.485941 0.535453 0.560332 0.592627 0.594661 0.626124 0.632952 0.669454 0.674971 0.694205 0.701874 0.734127 0.749026 0.763322 0.804886 0.832150 0.857571 0.869833 0.881294 0.903377 0.940904 0.951635 0.956753 0.976020 1.007913 1.039560 1.082169 1.101497 1.117920 1.134775 1.183415 1.239779 1.295766 1.324471 1.653676 1.708558 5.849842 5.852549 5.868423 5.878521 5.892609 5.901584 5.903414 5.910644 5.925147 8.591637 8.700262 8.754573 22.385951 22.507257 22.575722 22.625345 22.644173 41.479672 41.519582 217.469986 217.580360 217.643430 137.016858 137.016855 137.016950 29.117802 29.117903 15.961481 15.959682 15.961965 15.955599 15.955294 21.398149 21.398139 21.398412 20.478030 20.478161 20.479692 20.497797 20.498531 20.497709 20.498300 20.496944 20.498065 2.441522 2.518175 2.361125 3.151100 3.155425 1.752785 1.893291 1.353955 2.108333 1.774999 1.620079 1.678087 1.602342 1.806029 1.721792 1.620601 1.324419 1.321136 1.464530 1.252002 1.637172 1.797335 2.228584 2.294132 2.193756 2.203282 2.438894 2.432359 2.598693 2.308390 2.417816 2.921764 2.668945 2.638112 1.785672 1.519779 1.672971 1.450914 1.393070 1.510505 1.483988 2.005673 1.539979 1.596108 1.370462 1.387570 1.278251 1.336869 1.407662 1.476540 1.848961 1.716885 1.568889 2.085658 1.602984 1.753613 2.119097 2.224842 2.741065 2.161300 2.029591 2.123853 2.300038 2.366185 3.006626 2.896452 3.032754 2.844556 2.835355 2.626944 2.924553 2.907952 2.681809 2.986428 2.984427 3.197619 2.938451 3.072816 3.170102 3.221679 3.183044 3.117470 3.123295 3.198322 3.501428 3.242376 3.280925 2.929364 2.770468 2.736599 2.691020 2.658837 2.842056 2.824735 3.246878 2.920785 4.904557 5.092933 16.523594 16.524884 16.554640 16.524295 16.527945 16.564953 16.566863 16.519858 16.515156 34.769732 34.786286 34.819682 57.412336 57.397765 57.396210 57.383436 57.388156 105.850320 105.847376 561.684538 561.802990 561.875083 1.720340910283D+03 PT1136.800S 2017-11-17T19:32:52.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl Cl Cl O O C C C C C H H H H H H H H H 0.229617 0.157271 0.206048 -0.437740 -0.407092 0.307782 0.013333 -0.753136 -0.733357 -0.946324 0.250574 0.268925 0.237205 0.203990 0.247811 0.224086 0.239691 0.335119 0.356198 0.00000 -10.08493 -10.00082 -9.98392 -9.89642 -9.88461 -9.20769 -9.20634 -9.20287 -7.03441 -7.03298 -7.02874 -7.01946 -7.01894 -7.01809 -7.01768 -7.01534 -7.01462 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217.64343 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 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|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 -100.72889 -100.72750 -100.72426 -18.79134 -18.76893 -10.08493 -10.00082 -9.98392 -9.89642 -9.88461 -9.20769 -9.20634 -9.20287 -7.03441 -7.03298 -7.02874 -7.01946 -7.01894 -7.01809 -7.01768 -7.01534 -7.01462 -0.96962 -0.93965 -0.85621 -0.77019 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-0.00878 0.00659 0.12554 -0.04005 0.04987 0.00998 0.05251 0.18981 0.53840 -0.04546 0.18810 -0.32818 0.26436 -0.37552 0.28662 0.34870 -0.00854 -0.07336 -0.00185 0.11092 0.21036 0.01865 0.34280 0.07672 0.35453 -0.44371 -0.23656 -0.29742 -0.19545 0.14932 -0.63832 -0.86496 -0.23626 -0.79699 0.80630 -0.35067 -1.13779 0.04093 0.72665 0.47930 -0.30464 0.11710 -0.00778 -0.15041 -0.29405 -0.02166 -0.28950 0.28855 0.02000 0.13791 -0.03070 -0.06772 0.00287 0.09187 0.00071 0.03755 -0.03829 0.14741 -0.01035 -0.09775 -0.05898 0.02987 -0.02709 0.04594 0.02443 0.02527 0.03016 -0.03409 -0.00404 -0.01982 -0.01169 0.00481 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 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 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 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 0.74388 1.22395 0.97504 1.01069 1.09925 0.90472 1.80325 1.78197 1.80129 0.22691 0.22922 0.22723 0.93388 0.65620 0.90719 0.92909 0.51216 0.89613 0.74387 1.22397 0.97489 1.01129 1.08903 0.91658 1.79179 1.79663 1.79811 0.22870 0.22807 0.22801 0.77767 0.84220 0.86088 0.76221 0.82702 0.85552 0.74387 1.22396 0.97501 1.01065 1.09689 0.90549 1.80258 1.80295 1.78107 0.22699 0.22709 0.22941 0.92470 0.92851 0.64335 0.92986 0.92637 0.49889 1.13239 0.85940 0.94714 0.92815 1.34507 1.06508 1.01967 0.53439 0.36475 0.23888 1.13235 0.85945 0.94507 0.92271 1.15876 0.98503 1.29515 0.37125 0.26309 0.48004 1.17456 0.81394 0.74899 0.47038 0.84793 0.73978 0.88553 0.01983 -0.01556 0.04583 1.17453 0.81400 0.74487 0.52307 0.86624 0.72914 0.92282 -0.02764 0.03246 0.17128 1.17425 0.81428 0.72642 0.69750 0.88167 0.92499 0.90667 0.16523 0.21238 0.21214 1.17421 0.81428 0.72520 0.69973 0.93535 0.93934 0.85096 0.22655 0.22861 0.11735 1.17500 0.81349 0.72265 1.01542 0.83239 0.76190 0.74474 0.19293 0.21172 0.19795 0.50906 0.25350 0.50640 0.23057 0.50790 0.25623 0.51064 0.29154 0.50842 0.24857 0.50985 0.26732 0.50663 0.25682 0.48952 0.18050 0.47811 0.16724 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl Cl Cl O O C C C C C H H H H H H H H H 0.137958 0.043586 0.122362 -0.434932 -0.412906 0.268799 0.049215 -0.715520 -0.711577 -0.668189 0.237437 0.263039 0.235867 0.197823 0.243014 0.222827 0.236554 0.329984 0.354659 0.00000 5.38647622e-01 -5.43367288e-01 -7.38708592e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3691 -1.3811 -1.8776 2.7032 -82.8111 -83.5377 -76.4979 0.6950 -1.6625 0.1968 -1.8622 -2.5888 4.4509 0.6950 -1.6625 0.1968 119.9269 -22.3993 -15.0884 21.0285 -9.1998 -4.7528 41.2979 0.3722 -8.6434 -3.2122 -1636.1240 -645.0198 -547.4530 8.7370 1.8209 9.7084 -3.8244 -21.9302 -12.7224 -386.1335 -358.0343 -199.3757 -2.5619 3.7129 13.1897 0 -1725.846206 3.258E-9 1.327E-5 -1.3844869,-1.9246809,3.3091678,0.5167491,-1.236047,0.1463201 C01 [X(C5H9Cl3O2)] 0.5386476 -0.5433673 -0.7387086 @ 0.000003860 0.000010525 -0.000007670 -0.000009442 0.000005928 -0.000007975 0.000004364 0.000011623 -0.000025952 -0.000001680 0.000007689 -0.000003325 0.000008475 -0.000024213 0.000002117 0.000009747 -0.000010438 0.000014953 -0.000052315 0.000046384 -0.000011003 0.000001798 0.000002767 -0.000015967 -0.000000349 -0.000008110 0.000000914 0.000024336 -0.000022281 0.000020803 0.000011861 -0.000001767 0.000000429 -0.000001714 -0.000002257 0.000005057 0.000003031 -0.000003846 0.000009019 -0.000000800 -0.000011018 0.000009855 -0.000000254 0.000002790 -0.000000759 0.000001083 -0.000004341 0.000004355 -0.000004395 0.000000030 0.000001508 0.000011110 -0.000003422 -0.000000411 -0.000008716 0.000003960 0.000004050 198.41129999999993 AuxInfo=1/0/N:8,9,7,6,10,1,2,3,5,4/E:(1,2)(6,7,8)/rA:19ClClClOOCCCCCHHHHHHHHH/rB:;;;;s4;s5s6;s6;s6;s1s2s3s7;s7;s8;s8;s8;s9;s9;s9;s4;s5;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000212986 EM64L-G09RevD.01 17-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C5H9Cl3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 198.41129999999993 0 1 AuxInfo=1/0/N:8,9,7,6,10,1,2,3,5,4/E:(1,2)(6,7,8)/rA:19ClClClOOCCCCCHHHHHHHHH/rB:;;;;s4;s5s6;s6;s6;s1s2s3s7;s7;s8;s8;s8;s9;s9;s9;s4;s5;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13670.inp" -scrdir="/scratch/" chk=000212986-Freq.chk nprocshared=4 mem=3GB #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 000212986 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 35 35 35 16 16 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000072 0.000026 0.050646 0.013050 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.524895e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 898.9633475052 142 312 142 53 53 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 198.41129999999993 AuxInfo=1/0/N:8,9,7,6,10,1,2,3,5,4/E:(1,2)(6,7,8)/rA:19ClClClOOCCCCCHHHHHHHHH/rB:;;;;s4;s5s6;s6;s6;s1s2s3s7;s7;s8;s8;s8;s9;s9;s9;s4;s5;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 3.027571 0.000000 3.025453 3.022022 0.000000 3.064082 4.838116 4.299026 0.000000 4.130570 3.093877 3.111245 3.724359 0.000000 3.434262 4.314469 3.584024 1.477202 2.425632 0.000000 2.851225 2.787158 2.865534 2.496214 1.455215 1.579254 0.000000 4.834252 5.231221 4.879658 2.467480 2.754085 1.547033 2.511392 0.000000 3.967829 5.040431 3.275725 2.389336 3.078751 1.533101 2.620174 2.543999 0.000000 1.839773 1.934223 1.850737 3.206296 2.454259 2.719955 1.557845 3.987128 3.246536 0.000000 2.978336 2.789724 3.780755 2.648302 2.127659 2.178419 1.115291 2.741116 3.530678 2.120848 0.000000 5.453494 5.361434 4.905171 3.430886 2.455391 2.199933 2.813490 1.100506 2.801437 4.279413 3.215199 0.000000 5.454688 6.239414 5.627994 2.649535 3.805452 2.167237 3.473983 1.103995 2.783349 4.846045 3.697982 1.799475 0.000000 4.968711 5.150206 5.425375 2.786274 3.012352 2.207092 2.698006 1.108213 3.513887 4.212656 2.464451 1.783203 1.795652 0.000000 3.438188 4.973827 2.862223 2.546521 3.669424 2.181647 2.973642 3.494893 1.101439 3.066488 3.881472 3.854339 3.718155 4.354679 0.000000 4.833157 6.101567 4.336902 2.693993 3.962362 2.158084 3.548711 2.680468 1.103288 4.304518 4.326800 2.983759 2.465303 3.725151 1.784513 0.000000 4.523987 4.994545 3.037588 3.363916 2.735044 2.182009 2.808563 2.895491 1.101859 3.401167 3.847854 2.721005 3.296556 3.884282 1.796022 1.797807 0.000000 3.401910 4.964554 4.988856 0.992386 3.988423 2.033954 2.763279 2.542392 3.256589 3.617167 2.502882 3.598175 2.742420 2.453449 3.520155 3.507956 4.148747 0.000000 4.322434 2.531354 3.255650 4.476411 0.994292 3.309259 2.013660 3.648022 3.990010 2.572708 2.403191 3.336530 4.729831 3.711473 4.450800 4.924959 3.603866 4.652797 0.000000 C5H9Cl3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 198.41129999999993 AuxInfo=1/0/N:8,9,7,6,10,1,2,3,5,4/E:(1,2)(6,7,8)/rA:19ClClClOOCCCCCHHHHHHHHH/rB:;;;;s4;s5s6;s6;s6;s1s2s3s7;s7;s8;s8;s8;s9;s9;s9;s4;s5;/rC:;;;;;;;;;;;;;;;;;;; 1.0571358 0.6306783 0.5867454 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= 4095 NPrTT= 19149 LenC2= 3772 LenP2D= 12115. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 3.55D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 139 139 139 139 139 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -1725.58824240894 -1724.45091287033 1.137329538609 -1725.56221515122 -1.111302280880 -1725.83193115346 -0.269716002245 -1725.83525442233 -0.003323268868 -1725.84505627449 -0.009801852158 -1725.84577247505 -0.000716200566 -1725.84605429325 -0.000281818196 -1725.84610620709 -0.000051913843 -1725.84610928072 -0.000003073624 -1725.84620423619 -0.000094955471 -1725.84620444111 -0.000000204920 -1725.84620441654 0.000000024570 -1725.84620455806 -0.000000141519 -1725.84620456211 -0.000000004057 -1725.84620456254 -0.000000000430 -1725.84620456257 -0.000000000030 -1725.84620456260 -0.000000000024 -1725.84620456 18 1.720340958498e+03 -5.886731091998e+03 1.541580581432e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=53089829. IVT= 81016 IEndB= 81016 NGot= 402653184 MDV= 351025388 LenX= 351025388 LenY= 351004783 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= 10153 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 402652848 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=53014614. 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 7.86D-15 1.67D-09 XBig12= 1.26D+02 3.36D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 7.86D-15 1.67D-09 XBig12= 2.24D+01 6.32D-01. 57 vectors produced by pass 2 Test12= 7.86D-15 1.67D-09 XBig12= 2.52D-01 7.29D-02. 57 vectors produced by pass 3 Test12= 7.86D-15 1.67D-09 XBig12= 2.75D-04 2.05D-03. 39 vectors produced by pass 4 Test12= 7.86D-15 1.67D-09 XBig12= 5.77D-08 2.47D-05. 4 vectors produced by pass 5 Test12= 7.86D-15 1.67D-09 XBig12= 3.83D-12 1.86D-07. 3 vectors produced by pass 6 Test12= 7.86D-15 1.67D-09 XBig12= 8.03D-16 2.92D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 274 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 91.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 95.573 3.840 91.582 3.924 -1.459 88.349 142.607 14.559 175.328 12.878 -8.167 159.873 (Enter /mnt/data/applications/G09/g09/l716.exe) PT537.500S 2017-11-17T19:35:12.000+01:00 -100.72887 -100.72751 -100.72426 -18.79134 -18.76892 -10.08492 -10.00082 -9.98392 -9.89642 -9.88462 -9.20768 -9.20634 -9.20287 -7.03440 -7.03299 -7.02873 -7.01944 -7.01893 -7.01810 -7.01769 -7.01534 -7.01462 -0.96962 -0.93965 -0.85621 -0.77019 -0.76273 -0.72938 -0.66775 -0.63288 -0.56926 -0.52518 -0.49804 -0.46146 -0.44951 -0.42975 -0.41765 -0.40089 -0.38064 -0.34979 -0.34421 -0.33787 -0.32488 -0.31836 -0.30865 -0.30460 -0.29508 -0.28786 -0.28374 -0.27720 -0.27091 -0.25409 -0.22875 -0.10124 -0.06208 -0.04497 0.02853 0.04424 0.09009 0.10152 0.11466 0.12348 0.12599 0.13801 0.15015 0.17058 0.18064 0.18655 0.19638 0.20909 0.22506 0.25923 0.27884 0.30017 0.30538 0.32966 0.33544 0.35313 0.37610 0.38676 0.40382 0.42215 0.44180 0.44879 0.48594 0.53546 0.56033 0.59262 0.59465 0.62612 0.63295 0.66946 0.67496 0.69421 0.70187 0.73412 0.74904 0.76331 0.80489 0.83215 0.85758 0.86984 0.88129 0.90338 0.94091 0.95164 0.95676 0.97603 1.00793 1.03956 1.08217 1.10150 1.11792 1.13478 1.18341 1.23978 1.29574 1.32447 1.65367 1.70855 5.84982 5.85255 5.86842 5.87851 5.89260 5.90159 5.90342 5.91063 5.92514 8.59164 8.70026 8.75458 22.38595 22.50726 22.57572 22.62534 22.64417 41.47967 41.51959 217.46999 217.58036 217.64343 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl Cl Cl O O C C C C C H H H H H H H H H 0.137968 0.043587 0.122398 -0.434928 -0.412889 0.268840 0.049116 -0.715571 -0.711639 -0.668194 0.237450 0.263055 0.235886 0.197830 0.243029 0.222851 0.236581 0.329975 0.354655 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 Cl Cl Cl O O C C C C C 0.137968 0.043587 0.122398 -0.104954 -0.058234 0.268840 0.286567 -0.018799 -0.009178 -0.668194 0.00000 5.27456464e-01 -5.09264776e-01 -7.70376199e-01 9.55727379e+01 3.83994818e+00 9.15821574e+01 3.92409883e+00 -1.45918436e+00 8.83489215e+01 -9.9969 -0.0014 -0.0013 -0.0007 9.9753 14.3622 24.0807 104.3455 150.9368 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.7794 104.3441 150.9362 174.2278 204.0111 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