Gaussian 09 GINC-KIMIK2125 CBGUSER 000078663 EM64L-G09RevD.01 12-Jun-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 291.8843999999999 0 1 AuxInfo=1/0/N:8,11,12,7,9,10,1,2,5,6,3,4/E:(2,3)(5,6)(7,8)(9,10)(11,12)/CRV:5.3,6.3,11.1,12.1/rA:22BrBrO1O1NNCCC3C3CCHHHHHHHHHH/rB:;;;;;s5s6;s7;s3s5;s4s6;s1s9;s2s10;s7;s8;s8;s8;s5;s6;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6077.inp" -scrdir="/scratch/" chk=000078663.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000078663 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 79 79 16 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 0 0 0 0 0 0 1 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 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 5 5 5 6 6 6 7 7 8 8 8 9 10 11 11 12 12 11 12 9 10 7 9 17 7 10 18 8 13 14 15 16 11 12 19 20 21 22 1.9383 1.9383 1.2296 1.2296 1.4547 1.3853 1.0154 1.4547 1.3853 1.0153 1.5269 1.0964 1.0951 1.0961 1.0951 1.5045 1.5044 1.0921 1.092 1.0919 1.092 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 7 7 9 7 7 10 5 5 5 6 6 8 7 7 7 14 14 15 3 3 5 4 4 6 1 1 1 9 9 19 2 2 2 10 10 21 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 9 17 17 10 18 18 6 8 13 8 13 13 14 15 16 15 16 16 5 11 11 6 12 12 9 19 20 19 20 20 10 21 22 21 22 22 123.0191 117.4627 119.4993 123.0047 117.4465 119.5207 110.4964 110.4872 108.3395 110.4211 108.3387 108.686 111.0612 111.0434 111.0551 107.6833 108.1589 107.6891 125.2108 121.898 112.8856 125.2442 121.8712 112.8793 106.5045 108.2864 108.2133 110.7044 112.6951 110.2439 106.4506 108.3461 108.18 110.6713 112.7603 110.2385 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 17 17 17 7 7 17 17 10 10 10 18 18 18 7 7 18 18 5 5 5 6 6 6 13 13 13 3 3 3 5 5 5 4 4 4 6 6 6 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 7 7 7 7 7 7 9 9 9 9 7 7 7 7 7 7 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 6 8 13 6 8 13 3 11 3 11 5 8 13 5 8 13 4 12 4 12 14 15 16 14 15 16 14 15 16 1 19 20 1 19 20 2 21 22 2 21 22 -150.4459 87.0528 -31.905 31.1436 -91.3577 149.6845 0.0017 179.1515 178.3812 -2.4689 150.4421 -87.018 31.9007 -31.5005 91.0394 -150.0418 -0.0008 179.1691 -178.0197 1.1502 -178.9338 61.27 -58.5293 58.5208 -61.2753 178.9254 -60.1865 -179.9827 60.218 -89.2686 28.2369 152.2248 91.5496 -150.9449 -26.9571 86.601 -30.9269 -154.9306 -92.6007 149.8714 25.8677 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 108 132 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4095 NPrTT= 19953 LenC2= 3891 LenP2D= 13303. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 142 RedAO= T EigKep= 3.65D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Using GEDIIS/GDIIS optimizer. local minimum Step number 34 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00055 0.00125 0.00151 0.00365 0.00410 0.00958 0.01297 0.02011 0.02292 0.03606 0.04071 0.04958 0.05233 0.05500 0.05717 0.06244 0.06702 0.06741 0.07117 0.07640 0.13708 0.15131 0.15677 0.15941 0.15986 0.16021 0.16100 0.16151 0.16391 0.16511 0.17085 0.17838 0.17942 0.21762 0.22254 0.22928 0.24382 0.24930 0.25356 0.26444 0.30084 0.30920 0.32485 0.34098 0.34231 0.34322 0.34573 0.34597 0.34667 0.34830 0.35958 0.36915 0.37690 0.39606 0.45101 0.45379 0.48315 0.49086 0.82374 0.91177 RFO step: Lambda=-3.62205113D-08. 1 2 3 0.00188414 0.00000182 0.00000000 0.00000153 0.00000018 0.00000018 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 A35 A36 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 3.85369 3.85230 2.40408 2.39483 2.80532 2.58472 1.93560 2.77250 2.60043 1.93614 2.90738 2.08892 2.08671 2.08996 2.08220 2.89073 2.89279 2.07799 2.07962 2.07888 2.07899 2.11040 2.08045 2.09050 2.12704 2.07962 2.07430 1.90902 1.95014 1.84958 1.93108 1.90085 1.92095 1.92883 1.94366 1.90245 1.90396 1.89148 1.89238 2.16042 2.03995 2.08276 2.16477 2.04061 2.07781 2.03623 1.84116 1.83852 1.91479 1.90838 1.92148 2.03971 1.84112 1.84044 1.90921 1.91188 1.91791 -2.62123 1.51771 -0.57465 0.45519 -1.68906 2.50177 -0.07202 3.05836 3.13512 -0.01769 1.42773 -2.69991 -0.58629 -1.78628 0.36926 2.48288 -0.03435 3.10670 -3.10374 0.03731 -3.08348 1.08054 -1.00654 1.06807 -1.05109 -3.13818 -1.03360 3.13043 1.04334 -3.07448 -0.98309 1.12579 0.07756 2.16894 -2.00536 3.13042 1.04104 -1.06216 -0.01066 -2.10005 2.07993 0.00000 -0.00002 0.00003 -0.00004 0.00003 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00003 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00005 0.00004 0.00000 -0.00003 0.00002 0.00003 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00003 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00002 0.00001 -0.00001 -0.00002 0.00000 -0.00003 -0.00002 0.00001 -0.00002 0.00003 -0.00006 -0.00001 0.00005 0.00000 -0.00002 -0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00008 -0.00007 -0.00002 -0.00003 0.00000 0.00002 0.00006 -0.00011 -0.00008 -0.00010 0.00014 0.00011 0.00004 -0.00001 0.00000 0.00000 -0.00005 0.00001 0.00012 -0.00015 0.00004 0.00002 -0.00017 0.00016 0.00005 0.00005 0.00002 -0.00009 0.00005 -0.00008 0.00018 0.00003 0.00002 -0.00014 0.00002 -0.00013 0.00219 0.00236 0.00234 0.00196 0.00212 0.00210 -0.00016 -0.00009 0.00008 0.00014 -0.00068 -0.00085 -0.00069 -0.00089 -0.00106 -0.00090 -0.00028 0.00003 -0.00007 0.00025 0.00022 0.00019 0.00019 0.00030 0.00027 0.00026 0.00012 0.00010 0.00009 -0.00048 -0.00045 -0.00057 -0.00054 -0.00051 -0.00064 -0.00108 -0.00113 -0.00090 -0.00137 -0.00143 -0.00120 -0.00001 -0.00016 0.00001 -0.00001 0.00005 -0.00003 0.00000 -0.00001 0.00001 -0.00001 0.00005 0.00000 0.00001 -0.00002 -0.00001 -0.00001 -0.00004 0.00002 -0.00001 0.00001 0.00001 0.00002 -0.00006 0.00000 0.00000 0.00003 -0.00005 -0.00002 0.00006 -0.00007 -0.00001 0.00002 0.00001 0.00003 -0.00002 -0.00002 0.00000 -0.00001 0.00002 -0.00003 -0.00009 0.00012 0.00005 0.00009 -0.00014 0.00013 0.00001 -0.00001 -0.00001 -0.00007 -0.00006 -0.00010 0.00010 0.00005 -0.00002 0.00001 -0.00003 0.00041 0.00040 0.00039 -0.00019 -0.00020 -0.00021 0.00008 0.00009 0.00069 0.00070 -0.00010 -0.00005 -0.00002 -0.00044 -0.00039 -0.00036 -0.00014 0.00006 0.00020 0.00040 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00003 -0.00003 -0.00004 -0.00033 -0.00023 -0.00035 -0.00034 -0.00024 -0.00036 -0.00033 -0.00038 -0.00033 -0.00052 -0.00057 -0.00052 -0.00001 -0.00018 0.00001 -0.00004 0.00003 -0.00001 -0.00002 0.00002 -0.00005 -0.00002 0.00010 0.00000 -0.00001 -0.00002 0.00001 -0.00003 -0.00005 0.00003 -0.00002 0.00001 0.00002 0.00010 -0.00013 -0.00002 -0.00003 0.00003 -0.00003 0.00003 -0.00005 -0.00015 -0.00011 0.00016 0.00012 0.00007 -0.00003 -0.00002 0.00000 -0.00006 0.00004 0.00009 -0.00024 0.00015 0.00007 -0.00009 0.00002 0.00017 0.00006 0.00001 -0.00009 -0.00002 -0.00014 0.00008 0.00013 0.00007 -0.00016 0.00003 -0.00016 0.00261 0.00276 0.00273 0.00177 0.00192 0.00189 -0.00008 0.00000 0.00077 0.00084 -0.00077 -0.00089 -0.00070 -0.00133 -0.00145 -0.00126 -0.00042 0.00010 0.00013 0.00065 0.00023 0.00020 0.00019 0.00030 0.00027 0.00026 0.00009 0.00006 0.00005 -0.00081 -0.00068 -0.00092 -0.00088 -0.00075 -0.00100 -0.00141 -0.00151 -0.00124 -0.00190 -0.00200 -0.00172 3.85367 3.85211 2.40409 2.39479 2.80535 2.58471 1.93557 2.77252 2.60038 1.93612 2.90748 2.08892 2.08670 2.08994 2.08220 2.89070 2.89274 2.07802 2.07960 2.07889 2.07900 2.11051 2.08032 2.09048 2.12701 2.07965 2.07427 1.90905 1.95008 1.84943 1.93097 1.90101 1.92108 1.92890 1.94363 1.90243 1.90396 1.89143 1.89241 2.16051 2.03971 2.08291 2.16483 2.04052 2.07783 2.03640 1.84122 1.83853 1.91470 1.90836 1.92134 2.03979 1.84125 1.84052 1.90905 1.91191 1.91775 -2.61862 1.52047 -0.57192 0.45696 -1.68713 2.50366 -0.07210 3.05836 3.13588 -0.01684 1.42695 -2.70080 -0.58700 -1.78761 0.36781 2.48162 -0.03478 3.10679 -3.10361 0.03796 -3.08325 1.08074 -1.00636 1.06837 -1.05082 -3.13792 -1.03350 3.13049 1.04339 -3.07529 -0.98377 1.12487 0.07668 2.16819 -2.00635 3.12901 1.03953 -1.06340 -0.01256 -2.10205 2.07821 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000055 0.000014 0.006292 0.001884 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.842403e-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 5 5 5 6 6 6 7 7 8 8 8 9 10 11 11 12 12 11 12 9 10 7 9 17 7 10 18 8 13 14 15 16 11 12 19 20 21 22 2.0393 2.0385 1.2722 1.2673 1.4845 1.3678 1.0243 1.4671 1.3761 1.0246 1.5385 1.1054 1.1042 1.106 1.1019 1.5297 1.5308 1.0996 1.1005 1.1001 1.1002 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 7 7 9 7 7 10 5 5 5 6 6 8 7 7 7 14 14 15 3 3 5 4 4 6 1 1 1 9 9 19 2 2 2 10 10 21 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 9 17 17 10 18 18 6 8 13 8 13 13 14 15 16 15 16 16 5 11 11 6 12 12 9 19 20 19 20 20 10 21 22 21 22 22 120.9171 119.2013 119.7766 121.8705 119.1536 118.8487 109.3788 111.7346 105.973 110.6427 108.9106 110.0624 110.5136 111.3638 109.0025 109.0886 108.374 108.4252 123.7831 116.8805 119.3334 124.0321 116.9181 119.0499 116.6673 105.4907 105.3393 109.7096 109.342 110.0926 116.867 105.4881 105.4497 109.3896 109.5428 109.8881 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 17 17 17 7 7 17 17 10 10 10 18 18 18 7 7 18 18 5 5 5 6 6 6 13 13 13 3 3 3 5 5 5 4 4 4 6 6 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 7 7 7 7 7 7 9 9 9 9 7 7 7 7 7 7 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 6 8 13 6 8 13 3 11 3 11 5 8 13 5 8 13 4 12 4 12 14 15 16 14 15 16 14 15 16 1 19 20 1 19 20 2 21 22 2 21 -150.1852 86.9585 -32.9248 26.0805 -96.7758 143.3409 -4.1267 175.2311 179.6289 -1.0133 81.8029 -154.6935 -33.5921 -102.3464 21.1572 142.2586 -1.9684 178.0006 -177.8314 2.1376 -176.6706 61.9105 -57.6707 61.1958 -60.2231 -179.8043 -59.2208 179.3603 59.7791 -176.1548 -56.3271 64.5031 4.4437 124.2713 -114.8985 179.3601 59.6474 -60.8575 -0.6111 -120.3237 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 291.8843999999999 AuxInfo=1/0/N:8,11,12,7,9,10,1,2,5,6,3,4/E:(2,3)(5,6)(7,8)(9,10)(11,12)/CRV:5.3,6.3,11.1,12.1/rA:22BrBrO1O1NNCCC3C3CCHHHHHHHHHH/rB:;;;;;s5s6;s7;s3s5;s4s6;s1s9;s2s10;s7;s8;s8;s8;s5;s6;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.877212 0.000000 3.436577 7.585531 0.000000 7.589801 3.408722 5.166087 0.000000 3.455264 5.767773 2.322795 4.212656 0.000000 5.755676 3.466640 4.212391 2.323119 2.390440 0.000000 4.714789 4.710298 2.894980 2.895300 1.454677 1.454714 0.000000 4.875276 4.847686 3.499694 3.498544 2.449966 2.449016 1.526908 0.000000 2.770761 7.084263 1.229610 5.120754 1.385322 3.654080 2.496285 3.279281 0.000000 7.076083 2.769746 5.120277 1.229606 3.653942 1.385298 2.496126 3.277683 4.782680 0.000000 1.938271 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AuxInfo=1/0/N:8,11,12,7,9,10,1,2,5,6,3,4/E:(2,3)(5,6)(7,8)(9,10)(11,12)/CRV:5.3,6.3,11.1,12.1/rA:22BrBrO1O1NNCCC3C3CCHHHHHHHHHH/rB:;;;;;s5s6;s7;s3s5;s4s6;s1s9;s2s10;s7;s8;s8;s8;s5;s6;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.255238 0.000000 4.225681 7.351270 0.000000 5.527360 4.224768 4.360374 0.000000 3.180131 5.353237 2.329033 3.323635 0.000000 5.125257 3.180419 4.188597 2.334869 2.408660 0.000000 4.638321 4.617037 2.847363 2.866945 1.484509 1.467142 0.000000 5.433731 5.144991 3.432293 4.301456 2.502465 2.472058 1.538519 0.000000 3.049394 6.670505 1.272187 4.011065 1.367775 3.641615 2.482153 3.292787 0.000000 5.537468 3.052793 4.729550 1.267289 3.174326 1.376088 2.485579 3.737241 4.220489 0.000000 2.039283 7.618879 2.391282 4.999090 2.502160 4.839020 3.883210 4.671299 1.529708 5.283335 0.000000 6.536777 2.038547 6.251069 2.388695 4.540334 2.506526 3.879623 4.923994 5.666994 1.530797 6.609187 0.000000 5.163767 5.195326 2.505137 2.575580 2.080590 2.103726 1.105411 2.180779 2.572979 2.633601 4.050858 4.120765 0.000000 6.489663 5.046225 4.189339 4.510133 3.456197 2.748289 2.185650 1.104237 4.235198 3.893650 5.681283 4.931346 2.521951 0.000000 5.302034 4.965196 4.151849 4.890347 2.798329 2.754297 2.197701 1.105960 3.748039 4.125978 4.916360 5.118011 3.108531 1.800348 0.000000 5.451389 6.233766 2.922627 4.938373 2.727316 3.414807 2.164504 1.101852 3.057359 4.588488 4.397068 5.891094 2.501394 1.788986 1.790962 0.000000 2.604779 5.056168 3.234928 3.585823 1.024273 2.568677 2.176370 3.109032 2.076402 3.267468 2.663270 4.408727 2.947911 4.068492 3.071908 3.483469 0.000000 5.563861 2.588673 4.977270 3.232140 3.056710 1.024560 2.160273 2.600766 4.374817 2.074579 5.514512 2.650973 2.962673 2.750368 2.528923 3.669279 3.023974 0.000000 2.562359 8.481827 2.680676 5.993600 3.239097 5.645220 4.543079 5.038434 2.164202 6.232497 1.099626 7.587846 4.718802 6.067133 5.233104 4.554725 3.454246 6.250812 0.000000 2.560680 8.056147 2.729343 4.983032 3.180881 5.320729 4.455758 5.438772 2.160137 5.506701 1.100485 6.811310 4.409513 6.372838 5.805456 5.190335 3.371208 6.107969 1.803245 0.000000 7.500061 2.561954 6.785552 2.695967 5.328952 3.218639 4.494049 5.480815 6.367422 2.161412 7.396577 1.100096 4.520934 5.300150 5.804332 6.426678 5.338249 3.399480 8.374696 7.523469 0.000000 6.339957 2.561424 6.635219 2.706315 4.859430 3.213621 4.508467 5.684100 5.924370 2.163419 6.644355 1.100152 4.772936 5.838710 5.812023 6.605772 4.559410 3.407271 7.677174 6.751550 1.801104 0.000000 0.6898567 0.1777490 0.1584383 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 141 141 141 141 141 MxSgAt= 22 MxSgA2= 22. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4095 NPrTT= 19953 LenC2= 3931 LenP2D= 13372. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 142 RedAO= T EigKep= 3.76D-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= 141 141 141 141 141 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -520.420500408879 -520.079347210979 0.341153197900 -520.605454735667 -0.526107524689 -520.699692391739 -0.094237656072 -520.723088752420 -0.023396360681 -520.731744955816 -0.008656203396 -520.732334902031 -0.000589946216 -520.732367372662 -0.000032470631 -520.732372312523 -0.000004939861 -520.732373181887 -0.000000869363 -520.732373218958 -0.000000037072 -520.732373222751 -0.000000003793 -520.732373223215 -0.000000000463 -520.732373223239 -0.000000000024 -520.732373223252 -0.000000000013 -520.732373223 15 5.013714055894e+02 -2.516244862231e+03 8.390789429226e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089887. IVT= 81074 IEndB= 81074 NGot= 4160749568 MDV= 4109121714 LenX= 4109121714 LenY= 4109101109 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. -8.47305233e-03 -1.96382926e+00 -1.46900263e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 35 8 8 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.018915764 -0.017681892 0.017610377 0.018926268 -0.016688494 0.017912906 -0.000180732 0.043566888 0.018463718 0.000034816 0.044029688 0.017205656 0.002241903 0.000683729 -0.009431121 -0.002642011 0.000967094 -0.009971965 0.000035634 0.007909834 0.015690249 0.000079598 -0.000641623 0.010109088 0.011071850 -0.029187906 -0.019171505 -0.010460151 -0.030401837 -0.016355498 0.004203319 0.003833591 -0.015001944 -0.004741733 0.003426362 -0.015989925 0.000003429 0.005834091 -0.001300412 0.004705921 0.003461332 0.000879727 -0.000022493 -0.006839957 0.000141013 -0.004696119 0.003476404 0.000932581 -0.003329197 -0.005889260 -0.000794272 0.003309236 -0.005944693 -0.000814154 -0.002434037 0.003159300 -0.000370832 0.000177521 -0.005011207 -0.004630251 0.002717308 0.003098634 -0.000602855 -0.000084566 -0.005160077 -0.004510581 0.044029688 0.012666055 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -520.761640442363 -520.761682449368 -0.000042007005 -520.761682621803 -0.000000172435 -520.761682608043 0.000000013760 -520.761682713338 -0.000000105295 -520.761682717150 -0.000000003812 -520.761682717251 -0.000000000101 -520.761682717286 -0.000000000034 -520.761682717282 0.000000000003 -520.761682717 9 5.006862610480e+02 -2.518439742616e+03 8.406518635290e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089887. IVT= 81074 IEndB= 81074 NGot= 4160749568 MDV= 4109121714 LenX= 4109121714 LenY= 4109101109 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.765010 -18.754334 -14.057367 -14.046465 -10.035495 -10.025240 -10.003099 -9.980091 -9.972080 -9.913348 -0.980546 -0.967768 -0.895497 -0.848187 -0.776249 -0.766383 -0.715681 -0.670054 -0.662606 -0.607206 -0.569651 -0.552685 -0.513404 -0.462339 -0.451840 -0.442001 -0.436671 -0.433590 -0.397327 -0.385996 -0.380058 -0.364272 -0.363379 -0.359028 -0.354363 -0.346445 -0.331075 -0.278867 -0.271857 -0.269159 -0.260627 -0.255390 -0.239220 -0.232174 -0.223140 -0.080664 -0.073627 -0.054295 -0.041210 0.010126 0.019887 0.032248 0.039396 0.042003 0.052498 0.060929 0.076357 0.095842 0.103164 0.108072 0.126187 0.131356 0.140175 0.142922 0.146955 0.153823 0.162280 0.171081 0.173668 0.187410 0.213560 0.214899 0.256162 0.260016 0.261417 0.263528 0.277219 0.278366 0.292933 0.293771 0.313425 0.328152 0.343202 0.365852 0.379462 0.383698 0.393950 0.415839 0.420491 0.425437 0.440324 0.448774 0.467432 0.479607 0.487006 0.497424 0.505134 0.525017 0.556641 0.574994 0.615758 0.632441 0.639801 0.648124 0.720590 0.748137 0.764757 0.771984 0.830477 0.831969 0.839227 0.887011 0.898438 0.937263 0.957331 0.972020 1.011708 1.045628 1.052730 1.072232 1.073443 1.085721 1.091656 1.177555 1.196408 1.240908 1.350019 1.466398 1.646352 1.660560 6.529807 6.622735 22.361564 22.371696 22.502388 22.550690 22.560287 22.603548 31.459616 31.469407 41.519482 41.529848 29.117508 29.117743 22.044912 22.044688 15.958036 15.958071 15.961070 15.956808 15.956814 15.955799 2.409979 2.453459 2.115556 2.161375 0.825709 0.793177 1.472033 1.338239 1.352477 1.500214 1.530864 1.666836 1.382083 1.418660 1.262681 1.089016 1.146476 1.544771 1.271034 1.375420 1.468299 1.780164 1.271464 1.267982 1.640963 1.532618 1.508936 0.841735 0.928819 0.865303 0.819907 1.785463 1.991776 2.212166 2.246026 1.447851 1.448375 2.116903 2.092396 0.502106 0.406376 0.485513 0.292486 0.461171 0.299988 1.387777 1.329571 1.455865 1.109721 1.452720 1.530714 0.985949 0.989944 1.255280 1.510832 1.083558 1.305755 1.308637 1.408543 1.611751 1.785525 1.465634 1.493698 1.385752 1.431844 1.585346 1.409622 1.408612 1.695200 1.379434 1.730290 1.324123 1.686150 2.235111 1.674927 2.959503 2.600363 1.347845 1.524573 1.816759 1.101317 1.117293 2.762639 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.21459 0.76967 1.34734 0.97436 1.33331 0.56618 0.22651 0.54341 0.01674 0.02216 0.02195 1.21492 0.76993 1.30442 1.15901 1.19151 0.52747 0.38672 0.41547 0.01637 0.02166 0.02064 1.13255 0.85916 0.97522 0.86756 1.24101 1.02923 1.09768 0.43540 0.24011 0.38363 1.13256 0.85914 0.97753 0.86515 1.20300 1.03692 1.12616 0.39615 0.29826 0.33883 1.15919 0.83110 0.83038 0.69095 0.98718 1.01044 1.11250 0.14542 0.18824 0.39947 1.15916 0.83114 0.82585 0.70292 1.01200 1.07799 1.02723 0.23667 0.32359 0.18622 1.17439 0.81421 0.74200 0.54962 0.73270 0.94250 0.88736 -0.00604 0.15784 0.02902 1.17422 0.81431 0.72474 0.70209 0.94554 0.92885 0.84690 0.24665 0.20020 0.11282 1.17454 0.81422 0.79534 0.20415 0.85725 0.84321 0.78745 0.06439 0.02803 0.10598 1.17455 0.81422 0.79570 0.21093 0.85745 0.80266 0.82453 0.05165 0.07756 0.09996 1.17448 0.81404 0.73140 0.86850 0.93983 0.71299 0.94187 0.21776 0.11381 0.23490 1.17448 0.81405 0.73155 0.86384 0.89389 0.83569 0.86666 0.17166 0.18164 0.21362 0.50544 0.20172 0.50768 0.25816 0.50871 0.28158 0.50646 0.22777 0.48264 0.19312 0.48437 0.19146 0.50460 0.18793 0.50355 0.18282 0.50363 0.18304 0.50379 0.18392 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Br Br O O N N C C C C C C H H H H H H H H H H -0.036219 -0.028126 -0.261567 -0.233692 -0.354860 -0.382782 -0.023596 -0.696323 0.325441 0.290805 -0.749595 -0.747074 0.292835 0.234158 0.209717 0.265763 0.324236 0.324171 0.307461 0.313633 0.313321 0.312294 0.00000 4.93708541e-01 -8.66990674e-01 7.44333332e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2549 -2.2037 1.8919 3.1639 -91.1122 -99.9929 -89.1610 2.8057 0.0305 0.2764 2.3098 -6.5708 4.2610 2.8057 0.0305 0.2764 -43.3831 147.2723 109.5921 5.0410 70.5169 16.6073 -3.0700 48.2028 41.8494 14.2340 -3976.2872 -1066.5031 -878.3287 205.0176 -215.5899 174.5819 -168.1748 -179.3878 -157.6429 -948.4872 -779.1793 -322.8160 -99.7944 -43.4701 3.0470 0 -520.7616827 7.381E-9 2.194E-5 1.7173003,-4.8852442,3.1679439,2.0859651,0.0226862,0.20547 C01 [X(C6H10Br2N2O2)] 0.4937085 -0.8669907 0.7443333 @ -0.000008657 0.000006860 -0.000009998 -0.000000542 0.000016262 -0.000022973 -0.000019961 0.000030915 -0.000018621 0.000016253 -0.000037841 0.000011290 -0.000052377 -0.000010397 0.000012259 -0.000027013 -0.000032353 -0.000006665 0.000052862 0.000037579 -0.000016111 0.000001710 -0.000038125 0.000040387 0.000015363 -0.000065287 0.000006914 -0.000000998 0.000060009 0.000010315 0.000025051 0.000005417 0.000005490 -0.000012687 -0.000048789 0.000030264 -0.000005193 0.000000282 0.000000583 -0.000006009 -0.000003226 0.000000911 0.000007194 0.000004104 -0.000008497 0.000001092 0.000003457 -0.000003086 0.000020237 0.000018954 -0.000010802 0.000004465 0.000006281 -0.000009542 -0.000005033 0.000015111 0.000004639 -0.000010251 0.000000130 0.000005018 -0.000001331 0.000012777 -0.000014849 0.000005826 0.000017879 -0.000006926 291.8843999999999 AuxInfo=1/0/N:8,11,12,7,9,10,1,2,5,6,3,4/E:(2,3)(5,6)(7,8)(9,10)(11,12)/CRV:5.3,6.3,11.1,12.1/rA:22BrBrO1O1NNCCC3C3CCHHHHHHHHHH/rB:;;;;;s5s6;s7;s3s5;s4s6;s1s9;s2s10;s7;s8;s8;s8;s5;s6;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000078663 EM64L-G09RevD.01 12-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C6H10Br2N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 291.8843999999999 0 1 AuxInfo=1/0/N:8,11,12,7,9,10,1,2,5,6,3,4/E:(2,3)(5,6)(7,8)(9,10)(11,12)/CRV:5.3,6.3,11.1,12.1/rA:22BrBrO1O1NNCCC3C3CCHHHHHHHHHH/rB:;;;;;s5s6;s7;s3s5;s4s6;s1s9;s2s10;s7;s8;s8;s8;s5;s6;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27816.inp" -scrdir="/scratch/" chk=000078663-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 000078663 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 79 79 16 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 0 0 0 0 0 0 1 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 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| 0.000121 0.000041 0.053213 0.018446 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.492471e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 656.3399218649 142 318 142 45 45 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 291.8843999999999 AuxInfo=1/0/N:8,11,12,7,9,10,1,2,5,6,3,4/E:(2,3)(5,6)(7,8)(9,10)(11,12)/CRV:5.3,6.3,11.1,12.1/rA:22BrBrO1O1NNCCC3C3CCHHHHHHHHHH/rB:;;;;;s5s6;s7;s3s5;s4s6;s1s9;s2s10;s7;s8;s8;s8;s5;s6;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.255238 0.000000 4.225681 7.351269 0.000000 5.527361 4.224768 4.360375 0.000000 3.180131 5.353237 2.329033 3.323636 0.000000 5.125258 3.180419 4.188597 2.334869 2.408660 0.000000 4.638321 4.617037 2.847363 2.866945 1.484509 1.467142 0.000000 5.433732 5.144991 3.432293 4.301457 2.502465 2.472058 1.538520 0.000000 3.049394 6.670505 1.272187 4.011065 1.367775 3.641616 2.482153 3.292788 0.000000 5.537468 3.052792 4.729550 1.267290 3.174326 1.376088 2.485579 3.737242 4.220489 0.000000 2.039283 7.618878 2.391281 4.999090 2.502160 4.839020 3.883209 4.671298 1.529707 5.283334 0.000000 6.536778 2.038547 6.251069 2.388695 4.540335 2.506526 3.879623 4.923995 5.666995 1.530796 6.609187 0.000000 5.163767 5.195326 2.505137 2.575580 2.080590 2.103726 1.105411 2.180780 2.572979 2.633602 4.050857 4.120765 0.000000 6.489663 5.046224 4.189339 4.510133 3.456197 2.748289 2.185650 1.104238 4.235198 3.893650 5.681282 4.931346 2.521951 0.000000 5.302033 4.965196 4.151848 4.890347 2.798328 2.754297 2.197701 1.105960 3.748039 4.125978 4.916359 5.118011 3.108531 1.800349 0.000000 5.451389 6.233766 2.922628 4.938374 2.727316 3.414808 2.164504 1.101851 3.057360 4.588488 4.397068 5.891094 2.501394 1.788986 1.790962 0.000000 2.604779 5.056168 3.234927 3.585824 1.024273 2.568677 2.176369 3.109032 2.076402 3.267468 2.663270 4.408727 2.947911 4.068492 3.071908 3.483470 0.000000 5.563861 2.588674 4.977270 3.232141 3.056710 1.024560 2.160273 2.600766 4.374817 2.074579 5.514511 2.650973 2.962672 2.750368 2.528923 3.669278 3.023974 0.000000 2.562359 8.481827 2.680676 5.993601 3.239097 5.645221 4.543079 5.038434 2.164202 6.232497 1.099626 7.587847 4.718802 6.067134 5.233104 4.554726 3.454246 6.250812 0.000000 2.560680 8.056146 2.729343 4.983032 3.180881 5.320729 4.455758 5.438772 2.160136 5.506701 1.100485 6.811309 4.409513 6.372838 5.805456 5.190335 3.371207 6.107968 1.803245 0.000000 7.500062 2.561953 6.785553 2.695967 5.328952 3.218639 4.494049 5.480817 6.367423 2.161413 7.396577 1.100096 4.520935 5.300151 5.804333 6.426678 5.338250 3.399481 8.374697 7.523469 0.000000 6.339958 2.561423 6.635218 2.706315 4.859429 3.213621 4.508466 5.684101 5.924370 2.163418 6.644355 1.100152 4.772936 5.838710 5.812023 6.605771 4.559410 3.407270 7.677174 6.751550 1.801104 0.000000 C6H10Br2N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 291.8843999999999 AuxInfo=1/0/N:8,11,12,7,9,10,1,2,5,6,3,4/E:(2,3)(5,6)(7,8)(9,10)(11,12)/CRV:5.3,6.3,11.1,12.1/rA:22BrBrO1O1NNCCC3C3CCHHHHHHHHHH/rB:;;;;;s5s6;s7;s3s5;s4s6;s1s9;s2s10;s7;s8;s8;s8;s5;s6;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.6898567 0.1777490 0.1584383 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= 19953 LenC2= 3931 LenP2D= 13372. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 142 RedAO= T EigKep= 3.76D-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= 141 141 141 141 141 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -520.460391248336 -519.619269160551 0.841122087784 -520.351025146730 -0.731755986179 -520.753414521730 -0.402389375000 -520.753741441988 -0.000326920258 -520.760823303903 -0.007081861916 -520.760735959643 0.000087344260 -520.761515334303 -0.000779374660 -520.761692515747 -0.000177181444 -520.761695043445 -0.000002527698 -520.761696506274 -0.000001462830 -520.761696569115 -0.000000062840 -520.761696575385 -0.000000006270 -520.761696575759 -0.000000000374 -520.761696575777 -0.000000000018 -520.761696575770 0.000000000007 -520.761696576 16 5.006862636647e+02 -2.518439658157e+03 8.406517760513e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=53089835. IVT= 81022 IEndB= 81022 NGot= 939524096 MDV= 887896294 LenX= 887896294 LenY= 887875689 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. Using compressed storage, NAtomX= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523730 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=53015540. 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 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 67 vectors produced by pass 0 Test12= 6.33D-15 1.45D-09 XBig12= 1.87D+02 7.87D+00. AX will form 67 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 6.33D-15 1.45D-09 XBig12= 8.70D+01 2.71D+00. 66 vectors produced by pass 2 Test12= 6.33D-15 1.45D-09 XBig12= 3.70D-01 1.35D-01. 66 vectors produced by pass 3 Test12= 6.33D-15 1.45D-09 XBig12= 3.41D-04 3.31D-03. 46 vectors produced by pass 4 Test12= 6.33D-15 1.45D-09 XBig12= 4.65D-08 2.01D-05. 4 vectors produced by pass 5 Test12= 6.33D-15 1.45D-09 XBig12= 2.20D-12 2.38D-07. 2 vectors produced by pass 6 Test12= 6.33D-15 1.45D-09 XBig12= 4.06D-16 1.84D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 317 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 116.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 131.253 11.790 118.125 14.178 8.806 99.113 183.998 37.840 225.932 46.111 42.909 194.190 (Enter /mnt/data/applications/G09/g09/l716.exe) PT863.300S 2017-06-12T14:29:41.000+02:00 -18.76501 -18.75434 -14.05737 -14.04647 -10.03550 -10.02524 -10.00310 -9.98009 -9.97208 -9.91335 -0.98055 -0.96777 -0.89550 -0.84819 -0.77624 -0.76639 -0.71568 -0.67005 -0.66261 -0.60721 -0.56965 -0.55268 -0.51341 -0.46234 -0.45184 -0.44200 -0.43667 -0.43359 -0.39733 -0.38599 -0.38006 -0.36427 -0.36338 -0.35903 -0.35437 -0.34645 -0.33107 -0.27886 -0.27186 -0.26916 -0.26063 -0.25539 -0.23922 -0.23217 -0.22314 -0.08066 -0.07363 -0.05430 -0.04120 0.01009 0.01987 0.03226 0.03940 0.04201 0.05247 0.06093 0.07635 0.09583 0.10315 0.10807 0.12619 0.13136 0.14017 0.14292 0.14695 0.15381 0.16228 0.17106 0.17366 0.18741 0.21355 0.21487 0.25615 0.26003 0.26140 0.26350 0.27725 0.27835 0.29293 0.29379 0.31344 0.32813 0.34322 0.36588 0.37947 0.38370 0.39395 0.41586 0.42053 0.42546 0.44037 0.44879 0.46744 0.47963 0.48700 0.49745 0.50515 0.52501 0.55665 0.57498 0.61576 0.63246 0.63981 0.64813 0.72057 0.74817 0.76476 0.77200 0.83048 0.83197 0.83924 0.88700 0.89846 0.93726 0.95733 0.97203 1.01171 1.04563 1.05272 1.07223 1.07344 1.08572 1.09165 1.17756 1.19639 1.24091 1.35004 1.46638 1.64633 1.66056 6.52984 6.62277 22.36156 22.37170 22.50239 22.55069 22.56028 22.60355 31.45961 31.46941 41.51948 41.52984 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Br Br O O N N C C C C C C H H H H H H H H H H -0.036212 -0.028163 -0.261609 -0.233656 -0.354922 -0.382690 -0.023826 -0.696305 0.325633 0.290701 -0.749612 -0.747014 0.292909 0.234154 0.209712 0.265770 0.324264 0.324187 0.307451 0.313636 0.313307 0.312285 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Br Br O O N N C C C C C C -0.036212 -0.028163 -0.261609 -0.233656 -0.030658 -0.058504 0.269083 0.013330 0.325633 0.290701 -0.128525 -0.121422 0.00000 -6.45214382e-01 -3.66511927e-01 -9.99222092e-01 1.31253213e+02 1.17900787e+01 1.18124883e+02 1.41782034e+01 8.80556939e+00 9.91130558e+01 -1.0961 -0.0006 -0.0005 0.0006 2.8469 8.0472 15.4049 19.5994 28.5690 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.3629 19.5321 28.5618 65.7892 75.6923 92.9649 105.1646 134.0365 170.5846 218.7199 252.0354 302.2451 306.5507 376.8042 407.4739 463.5054 541.3223 559.5417 576.2459 602.0487 618.8046 637.2250 640.5813 650.3588 871.8018 872.7324 888.8244 901.4967 953.0496 990.0881 1114.9140 1120.5606 1142.4797 1144.6978 1157.2229 1224.6193 1227.7285 1237.4206 1257.9084 1317.6056 1370.4195 1391.0157 1411.7657 1413.5440 1459.8561 1478.1930 1480.1488 1506.0835 1595.3646 1611.9457 2989.7876 3037.9130 3069.4030 3069.6886 3089.1267 3111.9315 3151.2375 3152.9588 3497.1482 3507.1316 6.7481 8.6154 9.3621 3.9015 3.3054 5.1875 5.2168 3.8339 5.5958 2.2943 1.4923 6.7246 9.9848 4.0669 4.1280 3.2793 3.9432 2.4645 3.0598 1.4591 3.7938 2.3462 1.8245 3.3066 1.7305 1.7378 1.9036 3.5719 6.2420 2.3521 3.1879 2.4551 1.1358 1.1389 2.4887 1.4043 1.2535 1.4735 2.0635 1.4778 1.2221 1.2262 1.1031 1.0960 1.2176 1.6378 1.0648 2.0184 8.3526 9.5322 1.0374 1.0854 1.0567 1.0566 1.0997 1.0996 1.1086 1.1087 1.0781 1.0784 0.0009 0.0019 0.0045 0.0099 0.0112 0.0264 0.0340 0.0406 0.0959 0.0647 0.0559 0.3619 0.5528 0.3402 0.4038 0.4151 0.6808 0.4546 0.5986 0.3116 0.8559 0.5613 0.4411 0.8240 0.7749 0.7799 0.8861 1.7103 3.3405 1.3585 2.3347 1.8163 0.8734 0.8793 1.9636 1.2408 1.1132 1.3293 1.9238 1.5116 1.3523 1.3979 1.2954 1.2903 1.5289 2.1085 1.3745 2.6975 12.5254 14.5930 5.4638 5.9021 5.8656 5.8662 6.1829 6.2739 6.4864 6.4941 7.7684 7.8151 0.5420 0.3130 1.3945 14.2831 14.4217 1.3687 3.4576 1.7843 5.4890 16.4630 7.4748 2.1098 4.3963 19.3980 5.7412 3.4881 8.4259 42.7306 2.7127 57.5408 18.6261 124.0508 108.1693 23.5033 12.4877 15.4928 4.1288 1.2094 1.0822 0.2710 22.8566 4.7245 0.7521 0.5091 102.3796 16.8890 40.9676 32.8916 43.3824 25.2333 10.7017 32.3235 60.5909 33.1173 199.9219 352.6274 11.8910 137.3917 121.8716 209.8163 16.3887 1.4337 1.5330 2.0033 24.8925 12.8103 0.0014 0.0960 57.3063 49.5733 35 35 8 8 7 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