Gaussian 09 GINC-KIMIK2034 CBGUSER 000118362 EM64L-G09RevD.01 25-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 379.8070999999999 0 1 AuxInfo=1/0/N:12,10,11,8,9,7,6,13,14,1,2,3,5,4/E:(2,3)(4,5)(10,11,12)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,13.1/rA:21BrBrBrOO1C3CC3C3C3C3C3C3CHHHHHHH/rB:;;;;;s4s6;s6;s6;s8;s9;s10s11;s4s5;s1s2s3s13;s7;s7;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20209.inp" -scrdir="/scratch/" chk=000118362.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000118362 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 79 79 79 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 78.9183361 78.9183361 78.9183361 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 4 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 13 14 14 14 7 13 13 7 8 9 15 16 10 17 11 18 12 19 12 20 21 14 1.9515 1.9516 1.9565 1.4223 1.3746 1.2259 1.4917 1.3947 1.3948 1.0974 1.0973 1.395 1.0868 1.3949 1.0867 1.3948 1.086 1.395 1.0861 1.086 1.5164 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 8 4 4 4 6 6 15 6 6 10 6 6 11 8 8 12 9 9 12 10 10 11 4 4 5 1 1 1 2 2 3 4 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 13 8 9 9 6 15 16 15 16 16 10 17 17 11 18 18 12 19 19 12 20 20 11 21 21 5 14 14 2 3 13 3 13 13 116.2015 120.0022 119.9931 120.0047 109.3913 109.7713 109.7767 110.1423 110.1465 107.5918 120.0019 120.704 119.2939 119.9976 120.7019 119.3004 119.997 120.0058 119.9972 119.9969 120.005 119.9981 120.0019 120.0052 119.9928 123.6271 111.2634 125.109 112.6241 110.5614 107.0894 110.4864 107.3289 108.5604 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 7 7 8 8 8 9 9 9 7 7 9 9 7 7 8 8 6 6 17 17 6 6 18 18 8 8 19 19 9 9 20 20 4 4 4 5 5 5 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 7 7 7 13 13 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 14 14 6 15 16 5 14 4 15 16 4 15 16 10 17 10 17 11 18 11 18 12 19 12 19 12 20 12 20 11 21 11 21 10 21 10 21 1 2 3 1 2 3 179.9942 59.0333 -59.0363 0.0048 -179.7685 -90.0174 30.718 149.2379 89.9984 -149.2663 -30.7463 -179.9782 0.1717 0.006 -179.8441 179.9845 -0.1633 0.0002 179.8525 -0.0104 -179.9555 179.8418 -0.1034 -0.0021 179.9528 -179.8564 0.0984 0.0085 -179.9734 179.9537 -0.0282 -0.0023 179.9796 -179.9571 0.0248 179.767 58.6013 -60.8384 -0.0022 -121.168 119.3924 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 106 126 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 21 21 21 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= 4560 NPrTT= 22215 LenC2= 4336 LenP2D= 14727. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 157 RedAO= T EigKep= 1.01D-03 NBF= 157 NBsUse= 157 1.00D-06 EigRej= -1.00D+00 NBFU= 157 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00289 0.00736 0.01042 0.01654 0.02106 0.02150 0.02156 0.02156 0.02157 0.02158 0.02161 0.02170 0.02206 0.04750 0.04923 0.06816 0.09355 0.10703 0.12208 0.13055 0.13888 0.15944 0.15999 0.16000 0.16001 0.16010 0.16201 0.16802 0.18593 0.21985 0.22016 0.22170 0.22700 0.23537 0.24233 0.25427 0.25806 0.27513 0.29418 0.30624 0.33972 0.34201 0.34829 0.35184 0.35189 0.35272 0.35276 0.35283 0.37283 0.42239 0.42376 0.46233 0.46435 0.46488 0.48609 0.51856 0.92988 RFO step: Lambda= 0.00000000D+00. 1 2 3 0.00237672 0.00000331 0.00000000 0.00000311 0.00000004 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 3.77460 3.82413 3.81584 2.87658 2.59740 2.35590 2.84093 2.67957 2.67925 2.08630 2.08564 2.66806 2.07269 2.66853 2.07271 2.67335 2.06985 2.67296 2.06986 2.07052 2.94538 2.00736 2.10172 2.10076 2.08069 1.87844 1.86016 1.86728 1.97415 1.97486 1.90217 2.10219 2.08767 2.09331 2.10234 2.08767 2.09316 2.09428 2.09380 2.09510 2.09408 2.09374 2.09536 2.09278 2.09522 2.09519 2.19136 1.92334 2.16846 1.90959 1.90962 1.92425 1.91781 1.89180 1.91071 -3.07630 1.08419 -0.94878 0.01185 -3.12348 -1.53692 0.51314 2.68702 1.60850 -2.62463 -0.45075 -3.14046 0.00626 -0.00265 -3.13911 3.13953 -0.00525 0.00172 3.14012 0.00273 -3.14131 3.13918 -0.00486 -0.00086 -3.14027 -3.13926 0.00451 -0.00185 3.13798 -3.14099 -0.00117 0.00092 -3.13890 3.14033 0.00050 -3.09991 1.09349 -0.99828 0.04785 -2.04193 2.14948 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 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 0.00001 0.00001 0.00000 0.00000 0.00001 0.00002 0.00014 -0.00011 0.00004 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00009 0.00010 -0.00003 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00000 -0.00030 0.00031 0.00176 0.00183 0.00183 0.00033 0.00052 0.00083 0.00071 0.00070 0.00088 0.00076 0.00074 0.00002 0.00003 -0.00003 -0.00002 -0.00002 -0.00001 0.00002 0.00004 0.00002 0.00003 0.00001 0.00002 -0.00002 0.00001 -0.00003 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00133 0.00153 0.00152 0.00151 0.00171 0.00170 -0.00003 0.00003 -0.00003 -0.00001 0.00004 0.00001 -0.00001 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 -0.00004 0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00002 0.00003 -0.00002 -0.00001 -0.00001 -0.00014 -0.00018 -0.00016 0.00002 0.00003 0.00013 0.00017 0.00016 0.00014 0.00017 0.00016 0.00001 0.00003 0.00000 0.00003 -0.00002 -0.00003 -0.00002 -0.00003 0.00001 0.00001 -0.00002 -0.00002 0.00001 0.00000 0.00003 0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00002 0.00002 0.00011 0.00010 0.00014 0.00012 0.00011 0.00015 0.00000 0.00016 -0.00014 0.00004 0.00002 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00003 -0.00008 0.00008 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00003 0.00001 -0.00001 -0.00031 0.00030 0.00161 0.00165 0.00168 0.00035 0.00054 0.00097 0.00088 0.00085 0.00101 0.00092 0.00090 0.00003 0.00006 -0.00002 0.00001 -0.00004 -0.00004 0.00001 0.00001 0.00003 0.00003 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00003 -0.00002 -0.00003 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00143 0.00163 0.00166 0.00163 0.00183 0.00185 3.77460 3.82429 3.81570 2.87662 2.59743 2.35591 2.84093 2.67958 2.67925 2.08631 2.08563 2.66806 2.07269 2.66854 2.07271 2.67337 2.06985 2.67296 2.06986 2.07052 2.94536 2.00735 2.10172 2.10077 2.08069 1.87847 1.86008 1.86736 1.97414 1.97486 1.90216 2.10219 2.08767 2.09331 2.10235 2.08769 2.09315 2.09428 2.09381 2.09510 2.09408 2.09374 2.09536 2.09278 2.09522 2.09518 2.19135 1.92336 2.16846 1.90958 1.90965 1.92426 1.91779 1.89149 1.91101 -3.07469 1.08585 -0.94710 0.01220 -3.12293 -1.53595 0.51401 2.68787 1.60952 -2.62370 -0.44985 -3.14043 0.00632 -0.00267 -3.13910 3.13949 -0.00529 0.00172 3.14013 0.00276 -3.14128 3.13917 -0.00486 -0.00087 -3.14027 -3.13927 0.00452 -0.00187 3.13796 -3.14102 -0.00119 0.00093 -3.13890 3.14033 0.00050 -3.09848 1.09513 -0.99662 0.04947 -2.04010 2.15133 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000004 0.009440 0.002377 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.676073e-08 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 1 2 3 4 4 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 13 14 14 14 7 13 13 7 8 9 15 16 10 17 11 18 12 19 12 20 21 14 1.9974 2.0236 2.0193 1.5222 1.3745 1.2467 1.5034 1.418 1.4178 1.104 1.1037 1.4119 1.0968 1.4121 1.0968 1.4147 1.0953 1.4145 1.0953 1.0957 1.5586 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 7 8 4 4 4 6 6 15 6 6 10 6 6 11 8 8 12 9 9 12 10 10 11 4 4 5 1 1 1 2 2 3 4 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 13 8 9 9 6 15 16 15 16 16 10 17 17 11 18 18 12 19 19 12 20 20 11 21 21 5 14 14 2 3 13 3 13 13 115.0134 120.4197 120.3649 119.215 107.6267 106.5796 106.9872 113.1105 113.1513 108.9863 120.4467 119.6145 119.9381 120.4554 119.6149 119.9295 119.9934 119.9658 120.0407 119.982 119.9625 120.0554 119.9072 120.0471 120.0455 125.5559 110.1995 124.2435 109.4116 109.4131 110.2516 109.8822 108.392 109.4756 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 13 7 7 8 8 8 9 9 9 7 7 9 9 7 7 8 8 6 6 17 17 6 6 18 18 8 8 19 19 9 9 20 20 4 4 4 5 5 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 7 7 7 13 13 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 14 6 15 16 5 14 4 15 16 4 15 16 10 17 10 17 11 18 11 18 12 19 12 19 12 20 12 20 11 21 11 21 10 21 10 21 1 2 3 1 2 -176.259 62.1196 -54.3609 0.6788 -178.9621 -88.0589 29.4006 153.9549 92.1604 -150.3801 -25.8258 -179.935 0.3588 -0.1518 -179.858 179.8816 -0.3009 0.0983 179.9158 0.1563 -179.9839 179.8616 -0.2786 -0.0495 -179.9244 -179.8664 0.2587 -0.1058 179.7928 -179.9655 -0.0669 0.0526 -179.8459 179.9274 0.0289 -177.6119 62.6526 -57.1973 2.7415 -116.994 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 379.8070999999999 AuxInfo=1/0/N:12,10,11,8,9,7,6,13,14,1,2,3,5,4/E:(2,3)(4,5)(10,11,12)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,13.1/rA:21BrBrBrOO1C3CC3C3C3C3C3C3CHHHHHHH/rB:;;;;;s4s6;s6;s6;s8;s9;s10s11;s4s5;s1s2s3s13;s7;s7;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.247661 0.000000 3.212157 3.210824 0.000000 4.074221 3.060331 3.118166 0.000000 2.924992 3.777071 3.789618 2.293213 0.000000 6.432627 5.027069 5.100596 2.378392 4.163359 0.000000 5.169917 4.336572 4.396606 1.422286 2.693616 1.491661 0.000000 7.154360 5.236285 6.001687 3.215945 5.003109 1.394737 2.500190 0.000000 7.158498 5.928228 5.313792 3.215744 5.003054 1.394848 2.500172 2.415908 0.000000 8.417902 6.280212 6.946130 4.440077 6.358363 2.415976 3.782094 1.394965 2.789783 0.000000 8.421322 6.867681 6.361049 4.439838 6.358255 2.415979 3.782024 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0.52007 0.24385 0.51995 0.24184 -3.0067 -0.3439 -0.0154 3.0264 -105.8602 -113.1550 -100.0265 -0.0592 0.1064 -0.3310 0.4870 -6.8078 6.3208 -0.0592 0.1064 -0.3310 -305.0932 70.8835 2.0689 -96.9387 3.3056 0.7494 -103.1070 19.9573 0.9130 -0.0657 -5705.9532 -850.0161 -776.5813 355.8919 9.5117 159.0463 -1.5101 4.0375 0.7864 -1191.7411 -1101.0254 -254.0379 -3.6338 1.5496 55.8201 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 379.8070999999999 AuxInfo=1/0/N:12,10,11,8,9,7,6,13,14,1,2,3,5,4/E:(2,3)(4,5)(10,11,12)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,13.1/rA:21BrBrBrOO1C3CC3C3C3C3C3C3CHHHHHHH/rB:;;;;;s4s6;s6;s6;s8;s9;s10s11;s4s5;s1s2s3s13;s7;s7;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.282020 0.000000 3.278461 3.309364 0.000000 4.174886 3.195881 3.154724 0.000000 3.070402 3.866293 3.929002 2.331589 0.000000 6.597715 5.254976 5.150908 2.441963 4.235518 0.000000 5.368771 4.544656 4.541472 1.522223 2.767316 1.503356 0.000000 7.345216 5.428932 5.991708 3.267143 5.126549 1.417968 2.535628 0.000000 7.304187 6.214066 5.386559 3.304967 5.059027 1.417801 2.534791 2.446078 0.000000 8.597556 6.493353 6.899728 4.499693 6.487259 2.456216 3.833650 1.411875 2.825505 0.000000 8.563184 7.164309 6.381588 4.527883 6.434361 2.456392 3.833367 2.825729 1.412124 2.448969 0.000000 9.145893 7.288615 7.074304 5.018066 7.047884 2.837614 4.340967 2.447786 2.447681 1.414678 1.414471 0.000000 2.928195 2.918012 2.933488 1.374487 1.246689 3.703045 2.444531 4.534440 4.521070 5.828946 5.819114 6.376029 0.000000 1.997432 2.023642 2.019257 2.407899 2.484027 4.836753 3.822598 5.525451 5.553877 6.703109 6.727354 7.233732 1.558628 0.000000 5.484971 4.587954 5.236750 2.120168 2.744373 2.186745 1.104021 2.722128 3.424587 4.110780 4.606799 4.880727 2.699486 4.120915 0.000000 5.409583 5.228135 4.680087 2.125306 2.636150 2.186971 1.103673 3.435833 2.708335 4.614940 4.101684 4.880701 2.649183 4.106383 1.797165 0.000000 7.121039 5.026650 6.188871 3.339376 4.970746 2.179622 2.742693 1.096822 3.439983 2.177633 3.922547 3.441460 4.437165 5.393954 2.520503 3.763038 0.000000 7.046192 6.443344 5.106568 3.405345 4.846496 2.179483 2.741396 3.440022 1.096832 3.922335 2.177772 3.441309 4.413289 5.446197 3.744859 2.493675 4.345973 0.000000 9.283101 6.915833 7.688196 5.305790 7.263639 3.447276 4.710752 2.176687 3.920822 1.095318 3.441973 2.180014 6.596282 7.394671 4.815343 5.567532 2.506357 5.017651 0.000000 9.226510 8.006248 6.847868 5.348168 7.179432 3.447371 4.710148 3.921051 2.176881 3.442112 1.095324 2.179991 6.580777 7.433706 5.555338 4.801227 5.017870 2.506416 4.347922 0.000000 10.171618 8.203618 7.965707 6.075950 8.138684 3.933282 5.436633 3.440677 3.440638 2.180375 2.180171 1.095670 7.441296 8.235379 5.956547 5.956522 4.346461 4.346376 2.511626 2.511638 0.000000 0.5330889 0.1551418 0.1504835 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= 154 154 154 154 154 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 4560 NPrTT= 22215 LenC2= 4318 LenP2D= 14603. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 157 RedAO= T EigKep= 1.13D-03 NBF= 157 NBsUse= 157 1.00D-06 EigRej= -1.00D+00 NBFU= 157 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= 155 155 155 155 155 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -536.826937308824 -536.424612872767 0.402324436057 -536.888785994430 -0.464173121664 -537.045618824343 -0.156832829912 -537.054489921310 -0.008871096967 -537.057590065820 -0.003100144510 -537.057775906684 -0.000185840864 -537.057854167105 -0.000078260421 -537.057875848828 -0.000021681723 -537.057879944441 -0.000004095613 -537.057880888157 -0.000000943716 -537.057880962092 -0.000000073935 -537.057880974308 -0.000000012217 -537.057880974706 -0.000000000397 -537.057880974746 -0.000000000040 -537.057880974754 -0.000000000008 -537.057880975 16 5.087770111892e+02 -2.737009218835e+03 9.415796251534e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=78989906. IVT= 94423 IEndB= 94423 NGot= 939524096 MDV= 862506268 LenX= 862506268 LenY= 862481178 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= 12403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -1.18294649e+00 -1.35290493e-01 -6.04257510e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 35 35 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.020411457 0.000752995 -0.001965730 0.000818515 -0.012716240 -0.019542135 -0.001480268 -0.012772130 0.017756202 0.022764543 -0.030549164 -0.000306676 0.007048335 0.030715294 0.000991345 0.011299747 0.003543865 0.000139196 -0.024218719 0.028139845 0.000848622 -0.000836628 0.000028817 -0.010403720 -0.000789899 -0.000495644 0.010237699 -0.004537482 -0.002250661 -0.010786259 -0.004574483 -0.002837988 0.010623154 -0.011298973 -0.005538812 -0.000015574 -0.018273585 -0.007849430 0.000659545 0.000067499 0.004829660 0.001535341 0.003511887 0.004198048 -0.004200301 0.003483985 0.004008618 0.004452766 0.004296478 0.002264583 -0.004870826 0.004338910 0.001991889 0.005031567 -0.002990267 -0.001182781 -0.005657321 -0.002965149 -0.001489757 0.005553119 -0.006075903 -0.002791008 -0.000080013 0.030715294 0.010396417 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -537.070552671992 -537.070697651523 -0.000144979531 -537.070697929861 -0.000000278337 -537.070698131954 -0.000000202093 -537.070698288005 -0.000000156052 -537.070698301588 -0.000000013583 -537.070698302503 -0.000000000915 -537.070698302628 -0.000000000125 -537.070698302626 0.000000000001 -537.070698302621 0.000000000006 -537.070698303 10 5.079460736309e+02 -2.706439579120e+03 9.268620335003e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=78989906. IVT= 94423 IEndB= 94423 NGot= 939524096 MDV= 862506268 LenX= 862506268 LenY= 862481178 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= 12403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.835093 -18.796707 -10.076573 -10.070196 -9.979893 -9.934253 -9.924081 -9.923854 -9.923428 -9.922171 -9.922112 -1.042828 -0.965017 -0.825537 -0.796106 -0.750093 -0.749319 -0.728419 -0.691208 -0.669587 -0.624437 -0.563917 -0.548153 -0.524802 -0.481864 -0.468351 -0.460570 -0.438757 -0.430766 -0.422420 -0.399111 -0.396958 -0.389179 -0.388748 -0.362562 -0.346259 -0.335189 -0.319064 -0.316069 -0.295182 -0.292091 -0.282497 -0.278326 -0.270365 -0.264308 -0.251309 -0.249940 -0.242199 -0.240940 -0.127203 -0.116729 -0.081814 -0.062651 -0.053740 -0.026146 0.024815 0.027313 0.031772 0.041627 0.058608 0.066231 0.066776 0.068355 0.077859 0.085607 0.091132 0.093532 0.109249 0.115408 0.125024 0.125704 0.148011 0.150161 0.150295 0.173700 0.190250 0.206676 0.216335 0.247448 0.252511 0.271119 0.272097 0.283484 0.284864 0.308651 0.317447 0.323253 0.340922 0.347160 0.349775 0.355049 0.362910 0.366362 0.384249 0.386753 0.387966 0.390739 0.396651 0.410211 0.417054 0.430574 0.436136 0.443786 0.448567 0.458084 0.474034 0.478170 0.481167 0.489993 0.499023 0.513917 0.518220 0.542261 0.551362 0.596238 0.611208 0.612371 0.642646 0.651101 0.672265 0.705733 0.738774 0.740820 0.834346 0.837434 0.859698 0.869228 0.899976 0.906846 0.911936 0.965596 0.984016 1.017662 1.074778 1.087255 1.149020 1.151395 1.228346 1.289469 1.307995 1.468866 1.638000 1.693019 6.002248 6.646134 6.951552 22.293836 22.323347 22.483009 22.502113 22.536595 22.576514 22.639853 22.653063 22.760326 41.475870 41.506901 29.115457 29.116635 15.963392 15.957392 15.957904 15.954895 15.954837 15.955088 15.956123 15.955852 15.956090 2.489200 2.817683 0.829176 1.492954 0.553232 0.584700 1.553813 1.608461 1.576035 1.525944 1.428402 1.569787 1.721294 1.076095 1.346244 1.273321 1.911507 1.161934 1.521628 1.241507 1.272584 1.272043 1.287331 1.457005 1.640910 1.398799 1.563299 1.399184 1.408903 1.047988 0.834152 1.472079 1.177329 0.839515 0.878022 1.348319 1.146534 1.402459 1.506030 1.764854 1.461144 1.534356 1.374493 1.984062 0.267631 0.823563 0.526110 1.493493 0.274543 0.366488 0.431342 0.326140 0.667281 1.483680 0.594589 0.632934 1.638894 1.246942 1.252719 1.204723 1.323906 1.347027 1.274949 1.544546 2.391413 0.868554 1.164766 1.649348 1.132576 1.491160 1.193044 1.238013 1.599542 1.171198 2.151503 1.325503 1.689640 1.864770 1.372030 1.722242 1.453129 1.458059 1.698994 1.768691 1.604936 1.476341 1.712787 1.848989 1.831573 1.176002 1.222238 1.234433 2.500740 1.750851 1.452022 1.510101 2.103115 1.524236 1.523591 1.505464 1.103535 1.888843 2.245630 2.192484 2.971534 2.119951 2.307789 1.854939 2.468314 2.771801 2.376097 2.522018 2.709397 2.641766 2.755926 2.875340 2.973950 2.898484 2.954366 3.046142 2.918962 3.062829 2.764526 2.631451 2.698449 2.804510 2.932764 2.668323 2.822987 2.935963 5.084193 5.217204 2.921809 3.143385 3.242352 57.404125 57.393725 57.377902 57.406149 57.406458 57.398995 57.387418 57.395367 57.381184 105.849151 105.841668 5.079460736309D+02 PT1963.200S 2017-08-25T19:18:50.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Br Br Br O O C C C C C C C C C H H H H H H H 0.212143 0.197334 0.193592 -0.198578 -0.170328 0.482281 -0.434991 -0.390305 -0.390497 -0.230762 -0.230599 -0.232723 0.514746 -0.986036 0.238202 0.238172 0.238819 0.239111 0.236135 0.236081 0.238203 0.00000 -9.93425 -9.92408 -9.92385 -9.92343 -9.92217 -9.92211 -1.04283 -0.96502 -0.82554 -0.79611 -0.75009 -0.74932 -0.72842 -0.69121 -0.66959 -0.62444 -0.56392 -0.54815 -0.52480 -0.48186 -0.46835 -0.46057 -0.43876 -0.43077 -0.42242 -0.39911 -0.39696 -0.38918 -0.38875 -0.36256 -0.34626 -0.33519 -0.31906 -0.31607 -0.29518 -0.29209 -0.28250 -0.27833 -0.27037 -0.26431 -0.25131 -0.24994 -0.24220 -0.24094 -0.12720 -0.11673 -0.08181 -0.06265 -0.05374 -0.02615 0.02481 0.02731 0.03177 0.04163 0.05861 0.06623 0.06678 0.06836 0.07786 0.08561 0.09113 0.09353 0.10925 0.11541 0.12502 0.12570 0.14801 0.15016 0.15029 0.17370 0.19025 0.20668 0.21633 0.24745 0.25251 0.27112 0.27210 0.28348 0.28486 0.30865 0.31745 0.32325 0.34092 0.34716 0.34978 0.35505 0.36291 0.36636 0.38425 0.38675 0.38797 0.39074 0.39665 0.41021 0.41705 0.43057 0.43614 0.44379 0.44857 0.45808 0.47403 0.47817 0.48117 0.48999 0.49902 0.51392 0.51822 0.54226 0.55136 0.59624 0.61121 0.61237 0.64265 0.65110 0.67227 0.70573 0.73877 0.74082 0.83435 0.83743 0.85970 0.86923 0.89998 0.90685 0.91194 0.96560 0.98402 1.01766 1.07478 1.08725 1.14902 1.15139 1.22835 1.28947 1.30799 1.46887 1.63800 1.69302 6.00225 6.64613 6.95155 22.29384 22.32335 22.48301 22.50211 22.53659 22.57651 22.63985 22.65306 22.76033 41.47587 41.50690 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.83509 -18.79671 -10.07657 -10.07020 -9.97989 -9.93425 -9.92408 -9.92385 -9.92343 -9.92217 -9.92211 -1.04283 -0.96502 -0.82554 -0.79611 -0.75009 -0.74932 -0.72842 -0.69121 -0.66959 -0.62444 -0.56392 -0.54815 -0.52480 -0.48186 -0.46835 -0.46057 -0.43876 -0.43077 -0.42242 -0.39911 -0.39696 -0.38918 -0.38875 -0.36256 -0.34626 -0.33519 -0.31906 -0.31607 -0.29518 -0.29209 -0.28250 -0.27833 -0.27037 -0.26431 -0.25131 -0.24994 -0.24220 -0.24094 -0.12720 -0.11673 -0.08181 -0.06265 -0.05374 -0.02615 0.02481 0.02731 0.03177 0.04163 0.05861 0.06623 0.06678 0.06836 0.07786 0.08561 0.09113 0.09353 0.10925 0.11541 0.12502 0.12570 0.14801 0.15016 0.15029 0.17370 0.19025 0.20668 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-0.00062 -0.31009 0.13192 0.05826 2.50645 1.22126 -0.39293 -0.49266 0.59975 0.04427 -0.44248 0.05124 0.16917 -0.01613 0.05380 -0.00991 -0.01890 0.12169 0.03666 0.15090 -0.16652 -0.21552 -0.08160 0.23528 -0.25361 0.01552 0.06322 0.11104 3.96613 -0.49628 -0.18788 -0.40690 0.05435 -0.20167 0.03021 0.41654 -0.15847 0.09802 -0.58031 0.08188 0.01836 0.40797 -0.84947 0.13660 0.15959 1.05039 -0.09621 1.52127 0.61879 1.37975 1.61045 3.27505 -0.16979 0.55291 -2.27563 0.23523 0.23196 -0.00978 0.00339 0.04099 -0.08845 0.02639 0.04453 0.09292 -0.00134 -0.07850 0.05108 0.00129 -0.03663 0.01045 -0.00302 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 3 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 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 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 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|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 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 1.22080 0.76407 0.92361 1.32944 1.37157 0.17153 0.46642 0.51354 0.01487 0.01858 0.01969 1.22159 0.76661 1.37848 1.27419 0.97080 0.52055 0.45078 0.20907 0.02172 0.01929 0.01383 1.22152 0.76679 1.36608 1.16393 1.09369 0.50745 0.36576 0.30192 0.02064 0.01793 0.01543 1.13246 0.85918 0.95931 0.89224 0.97571 1.17505 1.24875 0.15034 0.37443 0.45207 1.13258 0.85908 0.98210 0.86477 1.29274 1.06403 1.00633 0.41439 0.20898 0.36432 1.17436 0.81401 0.75552 0.38652 0.86926 0.80674 0.92206 -0.08695 0.11542 -0.23488 1.17443 0.81405 0.74734 0.71688 0.78567 0.80590 0.99428 0.05472 0.09787 0.24485 1.17441 0.81405 0.75566 0.55197 0.88849 0.78625 0.92992 0.10291 0.21049 0.15139 1.17441 0.81404 0.75545 0.55415 0.88872 0.78625 0.92941 0.10652 0.21434 0.15467 1.17442 0.81415 0.75669 0.51883 0.88378 0.78562 0.93452 0.06238 0.19823 0.09499 1.17442 0.81415 0.75674 0.51875 0.88390 0.78535 0.93469 0.06384 0.19682 0.09461 1.17444 0.81416 0.75804 0.53244 0.90157 0.78451 0.91072 0.16385 0.21965 -0.03374 1.17460 0.81411 0.80563 0.15018 0.82482 0.87389 0.75047 -0.02542 -0.02024 0.15313 1.17499 0.81369 0.71975 1.07582 0.79405 0.80395 0.74504 0.23864 0.24003 0.26419 0.51128 0.24432 0.51081 0.24323 0.51486 0.25150 0.51495 0.25172 0.51537 0.25219 0.51537 0.25212 0.51527 0.25056 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Br Br Br O O C C C C C C C C C H H H H H H H 0.185871 0.153085 0.158850 -0.219544 -0.189319 0.477953 -0.436002 -0.365533 -0.377965 -0.223611 -0.223277 -0.225645 0.498837 -0.870150 0.244404 0.245956 0.233643 0.233332 0.232436 0.232509 0.234171 0.00000 -1.47216174e+00 -1.92775776e-02 -1.47551882e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.7419 -0.0490 -0.0375 3.7424 -106.1055 -113.4506 -100.3612 0.3823 -0.1885 -0.5619 0.5336 -6.8115 6.2779 0.3823 -0.1885 -0.5619 -321.9404 78.8526 3.9972 -103.3404 1.5716 3.7689 -108.5820 22.9938 3.0184 -0.9171 -5924.9767 -902.2909 -811.5425 397.0633 40.7589 193.4436 -16.7899 15.6709 0.7878 -1252.1320 -1146.7057 -269.0452 -0.0465 9.6293 68.4799 0 -537.0706983 2.804E-9 5.96E-6 0.3967296,-5.0642195,4.66749,0.284235,-0.1401186,-0.417769 C01 [X(C9H7Br3O2)] -1.4721617 -0.0192776 -0.0147552 @ -0.000001730 0.000003751 0.000000870 0.000002657 0.000010266 -0.000011054 -0.000001148 -0.000003635 -0.000009181 -0.000004646 -0.000008282 0.000005659 -0.000004976 0.000014000 0.000007960 0.000003301 -0.000001759 0.000006695 -0.000005943 0.000002311 -0.000002267 0.000001824 0.000002713 -0.000001529 0.000002627 0.000002169 -0.000002963 0.000000939 0.000001498 -0.000007801 -0.000001449 -0.000009902 0.000000566 -0.000001270 -0.000003088 -0.000001428 0.000013955 -0.000012275 -0.000004434 0.000002367 0.000012342 0.000011977 -0.000002038 0.000008056 0.000008691 -0.000002726 -0.000002167 0.000006813 -0.000001177 0.000005005 0.000000522 -0.000002478 -0.000009288 0.000001697 0.000000894 0.000002567 -0.000002393 -0.000000004 -0.000010342 -0.000003464 0.000001023 -0.000003939 -0.000004936 379.8070999999999 AuxInfo=1/0/N:12,10,11,8,9,7,6,13,14,1,2,3,5,4/E:(2,3)(4,5)(10,11,12)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,13.1/rA:21BrBrBrOO1C3CC3C3C3C3C3C3CHHHHHHH/rB:;;;;;s4s6;s6;s6;s8;s9;s10s11;s4s5;s1s2s3s13;s7;s7;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000118362 EM64L-G09RevD.01 25-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C9H7Br3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 379.8070999999999 0 1 AuxInfo=1/0/N:12,10,11,8,9,7,6,13,14,1,2,3,5,4/E:(2,3)(4,5)(10,11,12)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,13.1/rA:21BrBrBrOO1C3CC3C3C3C3C3C3CHHHHHHH/rB:;;;;;s4s6;s6;s6;s8;s9;s10s11;s4s5;s1s2s3s13;s7;s7;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20923.inp" -scrdir="/scratch/" chk=000118362-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000118362 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 79 79 79 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 78.9183361 78.9183361 78.9183361 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000075 0.000020 0.097661 0.037006 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.811868e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 734.5607763233 157 349 157 49 49 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 21 21 21 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 0 379.8070999999999 AuxInfo=1/0/N:12,10,11,8,9,7,6,13,14,1,2,3,5,4/E:(2,3)(4,5)(10,11,12)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,13.1/rA:21BrBrBrOO1C3CC3C3C3C3C3C3CHHHHHHH/rB:;;;;;s4s6;s6;s6;s8;s9;s10s11;s4s5;s1s2s3s13;s7;s7;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.282021 0.000000 3.278461 3.309364 0.000000 4.174886 3.195881 3.154724 0.000000 3.070402 3.866293 3.929001 2.331588 0.000000 6.597716 5.254976 5.150908 2.441963 4.235518 0.000000 5.368772 4.544656 4.541472 1.522223 2.767315 1.503356 0.000000 7.345216 5.428931 5.991708 3.267143 5.126548 1.417968 2.535627 0.000000 7.304188 6.214065 5.386558 3.304968 5.059026 1.417801 2.534791 2.446078 0.000000 8.597557 6.493352 6.899727 4.499692 6.487259 2.456215 3.833649 1.411876 2.825505 0.000000 8.563184 7.164309 6.381588 4.527883 6.434361 2.456392 3.833368 2.825730 1.412124 2.448969 0.000000 9.145894 7.288615 7.074303 5.018066 7.047884 2.837614 4.340967 2.447787 2.447682 1.414678 1.414471 0.000000 2.928195 2.918012 2.933488 1.374488 1.246688 3.703045 2.444532 4.534440 4.521071 5.828946 5.819114 6.376029 0.000000 1.997433 2.023643 2.019257 2.407899 2.484027 4.836753 3.822597 5.525451 5.553877 6.703109 6.727354 7.233732 1.558628 0.000000 5.484971 4.587954 5.236750 2.120168 2.744372 2.186745 1.104021 2.722127 3.424587 4.110780 4.606799 4.880727 2.699486 4.120915 0.000000 5.409583 5.228134 4.680086 2.125306 2.636149 2.186972 1.103673 3.435833 2.708334 4.614940 4.101684 4.880702 2.649183 4.106382 1.797165 0.000000 7.121039 5.026650 6.188870 3.339376 4.970746 2.179621 2.742692 1.096821 3.439982 2.177634 3.922547 3.441460 4.437165 5.393954 2.520503 3.763038 0.000000 7.046193 6.443344 5.106569 3.405345 4.846496 2.179483 2.741396 3.440022 1.096831 3.922334 2.177772 3.441309 4.413289 5.446197 3.744859 2.493675 4.345972 0.000000 9.283101 6.915833 7.688195 5.305790 7.263639 3.447275 4.710752 2.176687 3.920822 1.095318 3.441972 2.180013 6.596282 7.394671 4.815343 5.567532 2.506358 5.017651 0.000000 9.226510 8.006248 6.847868 5.348168 7.179432 3.447371 4.710148 3.921052 2.176881 3.442111 1.095324 2.179991 6.580777 7.433706 5.555338 4.801227 5.017870 2.506416 4.347922 0.000000 10.171619 8.203619 7.965707 6.075951 8.138684 3.933281 5.436633 3.440678 3.440639 2.180375 2.180171 1.095669 7.441296 8.235379 5.956547 5.956523 4.346461 4.346375 2.511625 2.511638 0.000000 C9H7Br3O2 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 0 379.8070999999999 AuxInfo=1/0/N:12,10,11,8,9,7,6,13,14,1,2,3,5,4/E:(2,3)(4,5)(10,11,12)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,13.1/rA:21BrBrBrOO1C3CC3C3C3C3C3C3CHHHHHHH/rB:;;;;;s4s6;s6;s6;s8;s9;s10s11;s4s5;s1s2s3s13;s7;s7;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;; 0.5330888 0.1551418 0.1504835 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= 4560 NPrTT= 22215 LenC2= 4318 LenP2D= 14603. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 157 RedAO= T EigKep= 1.13D-03 NBF= 157 NBsUse= 157 1.00D-06 EigRej= -1.00D+00 NBFU= 157 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= 154 154 155 155 155 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -536.846377969851 -535.723262178582 1.123115791269 -536.574916332945 -0.851654154363 -537.003960138097 -0.429043805152 -537.017863737195 -0.013903599098 -537.067375247138 -0.049511509942 -537.070541157722 -0.003165910584 -537.070672320689 -0.000131162967 -537.070717799195 -0.000045478506 -537.070718998847 -0.000001199653 -537.070719554035 -0.000000555187 -537.070719560690 -0.000000006655 -537.070719562596 -0.000000001906 -537.070719562635 -0.000000000039 -537.070719562668 -0.000000000033 -537.070719562664 0.000000000004 -537.070719563 16 5.079461374831e+02 -2.706439693654e+03 9.268620602853e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=78990158. IVT= 94675 IEndB= 94675 NGot= 939524096 MDV= 862506016 LenX= 862506016 LenY= 862480926 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= 12403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 939523725 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=78902014. 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= 12403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 8.02D-15 1.52D-09 XBig12= 3.16D+02 6.98D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 8.02D-15 1.52D-09 XBig12= 1.00D+02 2.85D+00. 63 vectors produced by pass 2 Test12= 8.02D-15 1.52D-09 XBig12= 4.88D-01 1.13D-01. 63 vectors produced by pass 3 Test12= 8.02D-15 1.52D-09 XBig12= 7.90D-04 4.45D-03. 53 vectors produced by pass 4 Test12= 8.02D-15 1.52D-09 XBig12= 2.67D-07 6.37D-05. 12 vectors produced by pass 5 Test12= 8.02D-15 1.52D-09 XBig12= 2.80D-11 7.28D-07. 3 vectors produced by pass 6 Test12= 8.02D-15 1.52D-09 XBig12= 8.26D-15 2.07D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 320 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 151.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 186.776 0.129 149.685 35.648 -1.332 118.812 290.860 0.162 307.348 99.090 -4.911 236.597 (Enter /mnt/data/applications/G09/g09/l716.exe) PT984.300S 2017-08-25T19:23:09.000+02:00 -18.83509 -18.79671 -10.07657 -10.07020 -9.97989 -9.93425 -9.92408 -9.92385 -9.92342 -9.92216 -9.92210 -1.04283 -0.96502 -0.82554 -0.79610 -0.75010 -0.74932 -0.72842 -0.69121 -0.66959 -0.62444 -0.56392 -0.54815 -0.52480 -0.48186 -0.46835 -0.46057 -0.43876 -0.43077 -0.42242 -0.39911 -0.39696 -0.38918 -0.38875 -0.36256 -0.34625 -0.33518 -0.31906 -0.31607 -0.29518 -0.29209 -0.28250 -0.27833 -0.27037 -0.26431 -0.25131 -0.24994 -0.24220 -0.24095 -0.12721 -0.11673 -0.08181 -0.06265 -0.05374 -0.02615 0.02482 0.02732 0.03173 0.04162 0.05866 0.06616 0.06679 0.06829 0.07784 0.08561 0.09111 0.09352 0.10924 0.11541 0.12502 0.12570 0.14802 0.15016 0.15030 0.17370 0.19025 0.20669 0.21632 0.24746 0.25251 0.27116 0.27211 0.28348 0.28490 0.30864 0.31745 0.32326 0.34091 0.34715 0.34978 0.35505 0.36291 0.36635 0.38427 0.38688 0.38796 0.39075 0.39667 0.41019 0.41702 0.43053 0.43612 0.44372 0.44857 0.45808 0.47400 0.47813 0.48116 0.48999 0.49891 0.51390 0.51817 0.54225 0.55137 0.59623 0.61120 0.61237 0.64265 0.65110 0.67226 0.70573 0.73874 0.74081 0.83435 0.83743 0.85969 0.86923 0.89997 0.90684 0.91194 0.96559 0.98401 1.01765 1.07482 1.08726 1.14902 1.15139 1.22836 1.28947 1.30799 1.46888 1.63800 1.69303 6.00225 6.64612 6.95158 22.29384 22.32335 22.48301 22.50211 22.53660 22.57652 22.63985 22.65307 22.76033 41.47587 41.50690 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 Br Br Br O O C C C C C C C C C H H H H H H H 0.185854 0.153048 0.158864 -0.219512 -0.189314 0.477991 -0.436012 -0.365559 -0.377956 -0.223614 -0.223277 -0.225679 0.498824 -0.870131 0.244403 0.245959 0.233656 0.233326 0.232438 0.232508 0.234181 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 Br Br Br O O C C C C C C C C C 0.185854 0.153048 0.158864 -0.219512 -0.189314 0.477991 0.054350 -0.131903 -0.144630 0.008824 0.009231 0.008502 0.498824 -0.870131 0.00000 -1.46713554e+00 2.21369174e-02 -1.22950970e-01 1.86776375e+02 1.28706135e-01 1.49684765e+02 3.56479008e+01 -1.33176210e+00 1.18811528e+02 -10.4941 0.0002 0.0004 0.0006 2.9320 5.4841 7.4799 10.8364 33.5111 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -8.0552 10.6544 33.4964 39.9210 72.0998 97.8250 144.7946 145.5978 164.8355 195.8973 215.1999 229.1539 293.1049 324.5318 355.9270 402.0438 494.5360 539.3247 565.0672 617.1496 667.3714 690.2656 703.2811 732.9649 758.1958 814.6010 851.3366 853.4092 914.8195 933.4530 943.8313 978.5752 991.2221 1000.3548 1027.2652 1089.5645 1132.3752 1174.9837 1189.3940 1189.6262 1231.6622 1327.7006 1345.1737 1387.5452 1442.0527 1467.7070 1488.3341 1596.7373 1617.5035 1626.5909 3021.1103 3089.9531 3124.8938 3125.8543 3138.5346 3152.4815 3168.1221 4.0153 7.8502 10.6797 9.1659 6.6270 12.3237 22.8688 15.5726 11.2518 12.6449 12.1194 15.5458 10.8840 2.1894 6.9637 2.7850 3.9630 12.2864 5.1910 6.3320 8.9680 7.2110 1.9013 11.9088 2.0272 5.6136 4.3973 1.2483 7.1872 1.6504 1.6483 1.3947 6.1611 1.3307 2.1787 1.5217 8.4671 1.0546 1.1057 1.0982 2.3009 1.2724 1.4346 8.7874 2.1978 1.1071 2.4403 6.1284 6.1698 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