Gaussian 09 GINC-KIMIK2030 CBGUSER 000252824 EM64L-G09RevD.01 15-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 207.99169999999992 0 1 AuxInfo=1/0/N:6,7,10,9,5,11,8,1,4,3,2/E:(1,2)/CRV:3.3,4.3,6.3,7.3,9.2,10.2/rA:20BrON2N2CCCC3C3C3C3HHHHHHHHH/rB:;;s3;s2;s5;s5;s2s3;s8;s9;s1s4s10;s5;s6;s6;s6;s7;s7;s7;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20996.inp" -scrdir="/scratch/" chk=000252824.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000252824 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 79 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 3 3 4 5 5 5 6 6 6 7 7 7 8 9 9 10 10 11 5 8 4 8 11 6 7 12 13 14 15 16 17 18 9 10 19 11 20 1.8549 1.5 1.3424 1.3012 1.3845 1.3496 1.5185 1.5147 1.1118 1.0964 1.0984 1.0987 1.0965 1.1014 1.0974 1.4251 1.3844 1.0884 1.4118 1.0903 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 4 3 2 2 2 6 6 7 5 5 5 13 13 14 5 5 5 16 16 17 2 2 3 8 8 10 9 9 11 1 1 4 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 8 8 11 6 7 12 7 12 12 13 14 15 14 15 15 16 17 18 17 18 18 3 9 9 10 19 19 11 20 20 4 10 10 119.3182 119.7291 120.479 100.5454 108.1231 107.4893 114.3596 112.6244 112.6583 111.1379 111.4029 111.7163 107.9424 107.7206 106.7034 111.5134 111.3478 111.8878 107.0656 107.6113 107.1582 121.2879 116.6704 122.0391 117.2621 119.8743 122.8636 116.747 122.2236 121.0294 108.8719 127.3844 123.7436 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 5 5 8 4 4 3 3 2 2 2 7 7 7 12 12 12 2 2 2 6 6 6 12 12 12 2 2 3 3 8 8 19 19 9 9 20 20 2 2 2 2 2 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 9 9 9 9 10 10 10 10 5 5 5 8 8 4 8 8 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 6 7 12 3 9 11 2 9 1 10 13 14 15 13 14 15 13 14 15 16 17 18 16 17 18 16 17 18 10 19 10 19 11 20 11 20 1 4 1 4 162.1922 -77.6504 44.228 -1.4446 179.1322 -0.0661 -179.3152 0.0768 -179.9285 0.032 179.9609 -59.6222 59.613 64.3911 -175.192 -55.9568 -65.9122 54.5048 173.74 -168.0117 72.4673 -47.425 -56.9375 -176.4585 63.6492 73.3491 -46.172 -166.0643 179.3692 -0.6092 -0.0493 179.9723 0.0137 -179.9994 179.9914 -0.0218 179.9479 -0.0051 -0.0391 -179.9921 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 103 120 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 20 20 20 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= 3486 NPrTT= 17448 LenC2= 3352 LenP2D= 11861. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 129 RedAO= T EigKep= 2.05D-03 NBF= 129 NBsUse= 129 1.00D-06 EigRej= -1.00D+00 NBFU= 129 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00417 0.00519 0.00968 0.01849 0.02007 0.02062 0.02082 0.02111 0.02177 0.02344 0.02956 0.04174 0.05274 0.05644 0.05703 0.05778 0.05808 0.08206 0.14126 0.15233 0.16000 0.16001 0.16004 0.16023 0.16078 0.16250 0.16992 0.18521 0.19696 0.22307 0.22763 0.24250 0.25072 0.28502 0.30112 0.30932 0.31060 0.32531 0.33368 0.33868 0.33894 0.33975 0.34077 0.34113 0.34335 0.34883 0.35045 0.37623 0.40588 0.43663 0.48036 0.49223 0.56801 0.60589 RFO step: Lambda=-4.52683161D-07. 1 2 3 0.00151280 0.00000201 0.00000000 0.00000182 0.00000011 0.00000011 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 3.70162 2.86934 2.59430 2.61462 2.58846 2.54521 2.88905 2.89822 2.08851 2.08799 2.08484 2.08657 2.08893 2.08268 2.08705 2.69796 2.63826 2.06441 2.69038 2.06434 2.06806 2.07534 2.07283 1.82235 1.90396 1.86364 1.99337 1.95202 1.92101 1.91475 1.93678 1.93357 1.89206 1.89177 1.89381 1.91290 1.93368 1.93031 1.88595 1.88969 1.91024 2.08339 2.04505 2.15469 2.04649 2.09757 2.13912 2.04021 2.12802 2.11496 2.02905 2.07736 2.17677 2.75515 -1.39035 0.68516 -0.00795 -3.13877 -0.00691 -3.12140 0.00871 -3.13966 0.00054 -3.10876 -1.01843 1.08648 1.09635 -3.09650 -0.99159 -1.09997 0.99036 3.09527 -3.08853 1.11503 -1.00636 -1.05722 -3.13685 1.02495 1.15527 -0.92435 -3.04574 3.12659 -0.01304 -0.00375 3.13980 -0.00261 3.14085 3.13697 -0.00275 -3.13873 0.00429 0.00101 -3.13916 0.00007 -0.00014 -0.00008 0.00005 -0.00006 0.00021 0.00003 0.00002 0.00001 -0.00002 0.00003 0.00005 0.00002 0.00002 0.00005 0.00008 -0.00006 0.00003 0.00005 0.00002 -0.00017 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00007 0.00002 0.00000 0.00003 0.00003 0.00000 -0.00004 0.00003 0.00004 -0.00001 0.00001 -0.00002 -0.00009 0.00007 0.00003 0.00002 -0.00008 0.00005 0.00002 0.00003 -0.00005 0.00018 -0.00012 -0.00006 0.00000 0.00001 0.00001 0.00001 -0.00003 0.00000 -0.00004 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00002 -0.00002 -0.00001 -0.00002 0.00000 -0.00002 -0.00003 0.00000 -0.00002 -0.00001 0.00001 -0.00001 0.00003 0.00003 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00006 -0.00008 -0.00009 -0.00008 -0.00005 0.00000 -0.00001 -0.00004 0.00002 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 -0.00003 0.00005 -0.00003 -0.00001 0.00004 -0.00001 -0.00009 -0.00007 0.00015 -0.00007 0.00001 -0.00003 0.00001 -0.00001 0.00007 0.00011 0.00002 -0.00002 -0.00003 -0.00003 -0.00006 0.00010 0.00002 0.00003 -0.00006 -0.00001 -0.00008 0.00001 -0.00002 0.00000 0.00002 -0.00006 0.00005 0.00001 0.00004 -0.00005 -0.00010 0.00022 -0.00012 -0.00027 -0.00029 -0.00021 -0.00002 -0.00005 0.00001 -0.00004 -0.00002 -0.00001 0.00000 0.00002 0.00007 -0.00001 0.00004 0.00009 0.00001 -0.00006 -0.00001 -0.00008 -0.00006 -0.00007 0.00000 -0.00013 -0.00013 -0.00006 -0.00008 -0.00008 -0.00001 0.00003 0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00037 -0.00040 0.00001 0.00047 -0.00031 0.00005 0.00010 0.00002 0.00001 -0.00004 0.00010 0.00017 0.00006 0.00007 0.00017 0.00031 -0.00028 0.00008 0.00032 0.00007 -0.00032 -0.00010 -0.00001 -0.00006 0.00012 -0.00013 -0.00005 0.00003 0.00008 -0.00046 0.00012 -0.00002 0.00016 0.00011 0.00010 -0.00035 0.00015 0.00034 -0.00032 0.00016 0.00002 -0.00007 -0.00001 0.00010 0.00005 -0.00059 0.00054 -0.00001 0.00038 -0.00037 0.00074 -0.00070 -0.00004 0.00024 0.00020 0.00029 0.00031 -0.00131 0.00000 -0.00142 0.00030 -0.00043 -0.00006 -0.00181 -0.00183 -0.00164 -0.00189 -0.00191 -0.00172 -0.00198 -0.00200 -0.00181 -0.00329 -0.00276 -0.00311 -0.00333 -0.00279 -0.00314 -0.00325 -0.00272 -0.00307 0.00116 0.00117 -0.00052 -0.00051 0.00043 0.00030 0.00043 0.00029 0.00021 -0.00017 0.00035 -0.00004 0.00031 -0.00048 -0.00007 0.00039 -0.00036 0.00005 0.00009 -0.00001 0.00003 -0.00005 0.00009 0.00015 0.00005 0.00008 0.00014 0.00037 -0.00031 0.00007 0.00035 0.00006 -0.00041 -0.00016 0.00014 -0.00013 0.00013 -0.00015 -0.00004 0.00002 0.00015 -0.00035 0.00014 -0.00004 0.00014 0.00008 0.00003 -0.00025 0.00017 0.00036 -0.00038 0.00015 -0.00006 -0.00006 -0.00003 0.00010 0.00007 -0.00065 0.00058 0.00000 0.00042 -0.00042 0.00063 -0.00048 -0.00016 -0.00003 -0.00008 0.00008 0.00029 -0.00135 0.00001 -0.00146 0.00028 -0.00045 -0.00006 -0.00180 -0.00176 -0.00165 -0.00185 -0.00182 -0.00170 -0.00204 -0.00201 -0.00189 -0.00336 -0.00283 -0.00310 -0.00346 -0.00292 -0.00320 -0.00333 -0.00280 -0.00308 0.00119 0.00119 -0.00052 -0.00052 0.00044 0.00031 0.00044 0.00031 0.00022 -0.00018 0.00035 -0.00005 3.70193 2.86887 2.59423 2.61501 2.58809 2.54526 2.88914 2.89820 2.08854 2.08795 2.08493 2.08672 2.08897 2.08276 2.08719 2.69833 2.63795 2.06448 2.69073 2.06440 2.06765 2.07518 2.07298 1.82223 1.90409 1.86349 1.99333 1.95205 1.92116 1.91440 1.93693 1.93353 1.89220 1.89185 1.89385 1.91264 1.93385 1.93067 1.88557 1.88985 1.91018 2.08333 2.04502 2.15479 2.04656 2.09691 2.13971 2.04021 2.12844 2.11453 2.02968 2.07688 2.17662 2.75512 -1.39043 0.68523 -0.00766 -3.14012 -0.00690 -3.12286 0.00900 -3.14010 0.00048 -3.11056 -1.02019 1.08482 1.09450 -3.09831 -0.99329 -1.10201 0.98836 3.09337 -3.09189 1.11220 -1.00946 -1.06067 -3.13977 1.02175 1.15194 -0.92716 -3.04882 3.12778 -0.01185 -0.00427 3.13928 -0.00217 3.14116 3.13741 -0.00245 -3.13851 0.00411 0.00135 -3.13921 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000214 0.000050 0.006216 0.001513 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.243391e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 2 2 3 3 4 5 5 5 6 6 6 7 7 7 8 9 9 10 10 11 5 8 4 8 11 6 7 12 13 14 15 16 17 18 9 10 19 11 20 1.9588 1.5184 1.3728 1.3836 1.3698 1.3469 1.5288 1.5337 1.1052 1.1049 1.1032 1.1042 1.1054 1.1021 1.1044 1.4277 1.3961 1.0924 1.4237 1.0924 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 5 4 3 2 2 2 6 6 7 5 5 5 13 13 14 5 5 5 16 16 17 2 2 3 8 8 10 9 9 11 1 1 4 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 8 8 11 6 7 12 7 12 12 13 14 15 14 15 15 16 17 18 17 18 18 3 9 9 10 19 19 11 20 20 4 10 10 118.4909 118.9084 118.7646 104.4131 109.089 106.7788 114.2115 111.8427 110.0659 109.7073 110.9694 110.7851 108.4071 108.3903 108.5074 109.6008 110.7917 110.5987 108.0569 108.2714 109.4487 119.3695 117.173 123.4544 117.2554 120.1817 122.5628 116.8953 121.9264 121.1783 116.2559 119.0241 124.72 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001 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 8 8 8 5 5 8 4 4 3 3 2 2 2 7 7 7 12 12 12 2 2 2 6 6 6 12 12 12 2 2 3 3 8 8 19 19 9 9 20 2 2 2 2 2 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 9 9 9 9 10 10 10 5 5 5 8 8 4 8 8 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 6 7 12 3 9 11 2 9 1 10 13 14 15 13 14 15 13 14 15 16 17 18 16 17 18 16 17 18 10 19 10 19 11 20 11 20 1 4 1 157.8584 -79.6612 39.2565 -0.4554 -179.8383 -0.396 -178.8429 0.4992 -179.889 0.0311 -178.1191 -58.3517 62.2504 62.8165 -177.4161 -56.814 -63.0237 56.7437 177.3458 -176.9597 63.8863 -57.6602 -60.5741 -179.728 58.7254 66.1923 -52.9616 -174.5082 179.1404 -0.7472 -0.2151 179.8973 -0.1497 179.9575 179.735 -0.1578 -179.8359 0.246 0.0577 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 207.99169999999992 AuxInfo=1/0/N:6,7,10,9,5,11,8,1,4,3,2/E:(1,2)/CRV:3.3,4.3,6.3,7.3,9.2,10.2/rA:20BrON2N2CCCC3C3C3C3HHHHHHHHH/rB:;;s3;s2;s5;s5;s2s3;s8;s9;s1s4s10;s5;s6;s6;s6;s7;s7;s7;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 5.848398 0.000000 3.883836 2.376884 0.000000 2.623220 3.552673 1.301193 0.000000 6.654159 1.500005 2.798914 4.099974 0.000000 7.981429 2.321581 4.205979 5.495455 1.518542 0.000000 6.881578 2.440898 3.184599 4.369771 1.514742 2.549098 0.000000 4.508165 1.342422 1.384542 2.323111 2.454406 3.585603 3.103344 0.000000 4.163828 2.355918 2.457898 2.786903 3.747357 4.636484 4.356253 1.425085 0.000000 2.934944 3.604305 2.794315 2.435461 4.853335 5.898446 5.332770 2.398946 1.384426 0.000000 1.854869 4.014921 2.301278 1.349576 4.935200 6.203667 5.279257 2.672611 2.381025 1.411846 0.000000 6.342930 2.118594 2.530201 3.756150 1.111782 2.200217 2.197276 2.631167 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0.01512 -0.61323 0.10285 -0.56819 0.25571 0.13683 0.48044 -0.05236 -0.16099 0.11644 0.47747 0.16727 -0.52551 0.12373 0.08515 0.30940 -0.10290 -0.85533 2.80571 -0.89818 0.07593 1.58267 0.56069 0.26418 0.34455 -0.11079 -0.18663 -0.97132 -0.31662 0.29543 0.35375 -1.00415 -0.58628 0.33124 2.41427 0.84856 1.36702 -0.56610 1.57206 -0.65287 0.08890 -0.01675 -0.26935 -0.73491 0.08313 -0.28541 -1.50372 -0.57558 -0.43362 0.33521 -0.28728 0.26695 -1.26900 -2.36183 0.48550 0.71146 0.61226 0.87432 3.15215 2.06912 0.90226 -0.39317 -0.35146 -0.06625 0.05463 -0.02765 -0.03681 -0.01311 0.01893 0.06008 0.09912 0.01786 -0.03595 0.00000 0.00009 -0.00007 -0.00002 -0.00043 -0.00003 -0.00010 -0.00035 0.00000 -0.00001 0.00238 0.00628 0.02880 0.04837 -0.03981 0.00130 -0.00379 0.09320 -0.03699 0.07451 0.11550 0.04076 -0.04691 0.02504 -0.14726 -0.16574 0.06773 0.07525 0.02656 0.01096 -0.03240 0.01457 0.00150 0.00294 0.00470 -0.00348 0.00080 0.00861 0.00166 -0.05493 -0.00020 0.00017 -0.04584 -0.03336 -0.00119 0.01287 0.03270 -0.00236 0.02724 -0.07032 -0.01194 0.00721 0.06046 -0.03912 -0.05566 0.02815 0.02848 -0.11178 0.03763 -0.01014 -0.09163 -0.03090 -0.01060 0.03203 0.03383 -0.01412 -0.07699 0.01512 0.00739 0.01323 0.03011 -0.01996 0.01178 -0.04302 -0.07956 0.06198 -0.00647 0.13305 0.01718 -0.05672 -0.01521 0.09530 0.01219 0.07582 -0.00441 0.04910 -0.00960 0.04291 0.00521 -0.01693 0.09149 0.08886 -0.03351 0.00330 -0.05289 0.01923 0.01347 0.12115 -0.02282 -0.03505 -0.01103 0.27507 -0.17786 -0.10967 -0.00957 -0.03744 0.05104 -0.10542 0.17943 0.70626 0.10864 -0.94691 -0.08465 -0.07076 0.87323 0.29327 0.30125 -0.00484 0.11620 0.02334 0.01199 0.00164 0.00394 0.00020 -0.00021 0.01275 -0.00236 0.00778 0.00091 0.00083 -0.00094 -0.00072 -0.00014 0.00170 0.00077 0.00057 0.00136 -0.00014 0.00053 -0.00643 0.00554 -0.01212 0.00148 0.00047 -0.00055 -0.00261 0.00513 -0.00102 0.01530 0.03500 0.01143 -0.04086 0.00897 -0.08961 -0.11465 0.03973 0.09004 0.03141 0.01813 -0.04323 0.02549 -0.00139 0.00871 0.01731 -0.02710 0.00456 0.01012 0.00386 -0.07108 -0.00203 -0.00106 -0.22829 -0.34139 -0.01194 -0.04212 -0.02014 -0.01111 0.13731 -0.65437 -0.21177 0.14041 0.15197 -0.16080 -0.31506 0.24209 0.08806 -1.01910 0.43157 -0.46190 -0.23707 -0.35545 -0.08229 0.12676 0.38674 -0.46920 -0.34684 0.17420 0.25482 0.01239 0.14322 -0.60631 0.34924 0.23537 -2.75897 0.88322 0.25573 1.38358 -0.20731 -0.12063 -0.17908 1.64278 0.17231 0.65969 -0.40035 0.86112 0.09752 0.96171 0.61495 -0.57474 -0.78296 2.20525 -2.10977 0.17427 -0.31772 -0.37474 -0.02513 0.36616 -0.18137 0.01320 -0.09052 -0.81283 1.24964 0.51861 -0.20133 0.70361 0.04248 0.04536 -0.81727 -2.29554 -0.23269 2.43309 0.64141 0.68434 -3.20330 -0.74222 -1.06540 -0.55410 -0.83306 -0.07894 -0.04227 -0.02872 -0.01395 -0.00677 0.02181 -0.05413 0.09607 -0.02603 -0.06426 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.21382 0.79014 1.01077 1.31704 1.35494 0.19696 0.46748 0.53514 0.01749 0.02128 0.01593 1.13232 0.85932 0.94634 0.89795 1.00170 1.17087 1.27365 0.15364 0.36875 0.45463 1.15986 0.83010 0.90104 0.75900 0.95956 1.05994 0.87426 0.06560 0.20840 0.29731 1.15991 0.83002 0.90947 0.75665 0.88674 1.16278 0.83450 -0.01147 0.24472 0.25018 1.17451 0.81404 0.75614 0.53264 0.79348 0.79741 0.93615 0.01402 0.04186 0.08891 1.17420 0.81427 0.72692 0.68973 0.88881 0.91317 0.92949 0.15419 0.19548 0.22267 1.17419 0.81433 0.72673 0.68133 0.94122 0.92628 0.87209 0.24109 0.21333 0.12994 1.17439 0.81412 0.78893 0.23970 0.82409 0.91090 0.80443 -0.02826 0.07071 0.19277 1.17434 0.81413 0.75756 0.50686 0.92025 0.94166 0.77020 0.00778 0.19074 0.22305 1.17439 0.81414 0.76099 0.47172 0.94352 0.92180 0.75533 0.03121 0.00322 0.20803 1.17434 0.81416 0.75631 0.59977 0.82879 0.90982 0.84889 -0.03826 0.10982 0.26664 0.51000 0.24752 0.51153 0.27541 0.51128 0.25376 0.51030 0.26219 0.51092 0.26629 0.50810 0.22259 0.50995 0.26509 0.51040 0.21800 0.51100 0.22530 -2.4187 -3.0855 0.2910 3.9313 -69.6477 -74.8559 -74.0779 -8.5255 0.9660 -0.1558 3.2128 -1.9954 -1.2174 -8.5255 0.9660 -0.1558 -110.5475 -46.4743 -12.4936 -28.9815 -9.7588 -4.2409 -33.9790 -7.5901 -0.7152 -0.4670 -3152.5511 -456.6170 -192.9560 -90.4904 -46.4415 -101.0434 -28.6528 -59.4465 -25.0146 -602.8150 -583.5786 -113.2592 -11.8495 -16.8540 -21.7459 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 207.99169999999992 AuxInfo=1/0/N:6,7,10,9,5,11,8,1,4,3,2/E:(1,2)/CRV:3.3,4.3,6.3,7.3,9.2,10.2/rA:20BrON2N2CCCC3C3C3C3HHHHHHHHH/rB:;;s3;s2;s5;s5;s2s3;s8;s9;s1s4s10;s5;s6;s6;s6;s7;s7;s7;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 6.024606 0.000000 4.136218 2.367578 0.000000 2.825816 3.626333 1.383598 0.000000 6.866590 1.518391 2.772523 4.155186 0.000000 8.204622 2.407992 4.195731 5.566478 1.528821 0.000000 7.161026 2.486121 3.206893 4.469280 1.533670 2.571495 0.000000 4.651992 1.372845 1.369752 2.371259 2.485744 3.671503 3.175444 0.000000 4.216975 2.390234 2.463876 2.825741 3.787069 4.757640 4.439088 1.427700 0.000000 2.927439 3.649778 2.823880 2.454639 4.896648 6.010041 5.424564 2.411029 1.396106 0.000000 1.958813 4.066703 2.349872 1.346868 4.974278 6.282542 5.368532 2.693955 2.402965 1.423688 0.000000 6.504938 2.120337 2.437136 3.732221 1.105193 2.194547 2.176397 2.609579 3.991570 4.894901 4.718775 0.000000 8.948007 3.390866 4.850438 6.210924 2.167349 1.104919 2.848155 4.562553 5.753727 6.946724 7.072546 2.552343 0.000000 8.215327 2.632755 4.413908 5.710026 2.182123 1.103248 3.523159 3.796547 4.726318 5.965043 6.319126 2.531012 1.791045 0.000000 8.673488 2.664241 4.773724 6.136935 2.180493 1.104167 2.818159 4.030422 4.929582 6.268747 6.719768 3.109862 1.791600 1.791564 0.000000 7.985587 3.448587 4.010231 5.232497 2.170608 2.830238 1.105414 4.167490 5.489827 6.439118 6.260930 2.550405 2.660051 3.843718 3.168766 0.000000 6.360263 2.771732 2.662557 3.736997 2.183295 3.520090 1.102107 2.961542 4.195587 4.947238 4.691981 2.481832 3.842353 4.350282 3.829535 1.786567 0.000000 7.646409 2.718677 3.894538 5.118981 2.182596 2.831031 1.104421 3.551339 4.589113 5.669548 5.829740 3.095081 3.218278 3.828116 2.628596 1.790866 1.801373 0.000000 5.113631 2.618592 3.438049 3.917190 4.133670 4.813375 4.842503 2.190885 1.092437 2.187300 3.421223 4.538189 5.885894 4.707318 4.784339 5.911529 4.789862 4.787240 0.000000 3.040861 4.562747 3.915422 3.430149 5.898020 6.923271 6.426927 3.424666 2.180711 1.092403 2.197848 5.946117 7.904206 6.817455 7.100215 7.467022 5.964314 6.577412 2.561785 0.000000 2.9074345 0.2800326 0.2647068 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= 127 127 127 127 127 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 3486 NPrTT= 17448 LenC2= 3343 LenP2D= 11779. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 129 RedAO= T EigKep= 2.13D-03 NBF= 129 NBsUse= 129 1.00D-06 EigRej= -1.00D+00 NBFU= 129 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= 127 127 127 127 127 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 1 1 -469.416483910757 -469.463625744475 -0.047141833717 -469.564586244581 -0.100960500107 -469.565223149248 -0.000636904666 -469.589030507028 -0.023807357781 -469.590862599917 -0.001832092889 -469.590920809997 -0.000058210079 -469.590953587144 -0.000032777147 -469.590954205785 -0.000000618641 -469.590954338098 -0.000000132313 -469.590954346721 -0.000000008624 -469.590954348974 -0.000000002253 -469.590954349202 -0.000000000228 -469.590954349196 0.000000000005 -469.590954349 14 4.590908795357e+02 -2.228198062736e+03 7.301011482544e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=36326801. IVT= 70061 IEndB= 70061 NGot= 939524096 MDV= 904295731 LenX= 904295731 LenY= 904278649 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= 8385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -9.51581046e-01 -1.21394226e+00 1.14494403e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.045363688 0.000933511 0.003244950 -0.007550548 -0.003035024 -0.001286640 -0.064912093 -0.012976207 -0.003415309 0.032104253 0.016396311 0.000378460 -0.002271960 -0.006832645 -0.005377681 -0.009150957 0.000780975 -0.005363535 0.004635436 0.010914365 0.008325097 0.022996128 -0.002611252 0.002159291 -0.012338681 0.001460148 -0.001015781 0.016834812 0.001092360 0.001252771 -0.016829456 -0.001973562 -0.001089474 -0.002268613 -0.001006760 0.004508105 -0.003897700 0.004385718 -0.000943066 0.002053350 -0.000098939 -0.003641885 0.000616163 -0.000918051 0.004796119 -0.004935425 0.002978078 -0.002116699 0.001845958 0.000646487 -0.001546544 -0.002617796 -0.005667617 0.000790012 -0.000793117 -0.002642875 0.000082195 0.001116558 -0.001825021 0.000259614 0.064912093 0.012717269 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -469.605900600499 -469.605922911685 -0.000022311186 -469.605920309077 0.000002602607 -469.605923369879 -0.000003060802 -469.605923430081 -0.000000060202 -469.605923444441 -0.000000014360 -469.605923446697 -0.000000002256 -469.605923446757 -0.000000000060 -469.605923446770 -0.000000000013 -469.605923447 9 4.585541005733e+02 -2.210962373809e+03 7.218022134661e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=36326801. IVT= 70061 IEndB= 70061 NGot= 939524096 MDV= 904295731 LenX= 904295731 LenY= 904278649 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= 8385 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 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 -18.812035 -14.055330 -14.047810 -10.017238 -10.000723 -9.969155 -9.959740 -9.953889 -9.897002 -9.892471 -0.999760 -0.947015 -0.796998 -0.772563 -0.733689 -0.719380 -0.632706 -0.628339 -0.593713 -0.549411 -0.496676 -0.489341 -0.452445 -0.424700 -0.416303 -0.402901 -0.386634 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-0.00042 -0.00003 -0.00013 -0.00035 -0.00001 -0.00001 0.00235 0.00791 0.03236 0.05117 -0.03152 0.01371 -0.01535 0.09188 -0.03798 0.07813 -0.12106 0.02000 -0.04132 0.06096 -0.17622 -0.13888 0.02927 0.06523 0.03723 -0.00212 -0.02264 -0.01113 -0.00180 -0.00757 0.00473 0.00381 0.00066 0.02217 0.00285 -0.05305 -0.00025 -0.00022 -0.04147 -0.04312 0.00649 0.00960 0.02047 -0.00189 0.02483 -0.06597 -0.00831 0.00646 -0.02186 0.08863 -0.03481 0.01217 0.04064 -0.10078 0.02081 -0.02057 -0.10384 -0.02443 -0.02375 -0.07653 0.01012 0.00597 0.01976 0.01413 -0.02453 0.02926 -0.03764 -0.00943 0.00319 -0.03157 -0.07274 -0.06225 -0.04094 -0.08299 -0.00017 0.11940 0.05349 0.10085 0.08024 -0.03733 0.02307 -0.01334 0.00698 -0.04438 -0.00342 -0.01067 0.05986 0.12338 -0.01970 0.00342 -0.03049 -0.01124 0.03262 -0.10370 0.04848 -0.04262 0.01774 0.27190 -0.17843 -0.11964 -0.01898 -0.05840 0.05846 0.02894 0.17700 0.68834 -0.10619 -0.96846 0.07940 0.11505 0.87568 -0.00941 0.37037 -0.00489 0.11073 0.02432 0.01198 0.00107 0.00447 0.00024 0.00039 0.01188 -0.00265 0.00936 0.00106 0.00080 -0.00111 -0.00056 -0.00024 0.00177 0.00072 0.00057 0.00135 -0.00007 0.00049 -0.00527 0.00837 -0.00763 -0.00129 -0.00039 -0.00293 0.00189 0.00209 -0.00489 0.01663 -0.04062 0.00802 -0.03931 0.03185 -0.11068 -0.09925 0.01726 0.07585 0.04780 0.00064 -0.02944 -0.01970 0.00041 -0.01539 0.01147 0.03485 0.00597 0.02343 0.00647 -0.07258 -0.00234 -0.00318 -0.15322 -0.36126 0.06563 -0.17940 0.03343 -0.00225 0.10924 -0.65677 -0.10944 0.12921 -0.11105 0.27724 -0.21511 0.01475 0.21372 -0.96409 0.35139 -0.45753 -0.56977 -0.38308 -0.30620 -0.26245 -0.18605 -0.18259 0.18277 0.11059 -0.11439 0.34592 -0.30334 -0.31366 -0.96070 -0.62910 -2.41319 -1.00312 -0.17408 -0.37655 -0.44475 1.27227 0.41335 1.58947 0.62606 -0.19922 -0.12310 -0.50905 0.58822 -1.47302 -0.39863 0.09215 -1.25460 2.15424 -1.95336 0.01496 -0.05646 -0.53646 0.04862 -0.24354 0.09678 -0.14785 -0.09274 -0.71228 1.17742 0.52153 -0.08841 0.66909 0.12194 0.15578 -0.67437 -2.30009 0.27700 2.50527 -0.25416 -0.96018 -3.11621 0.44169 -1.36216 -0.53130 -0.62492 -0.08194 -0.05050 -0.02665 -0.01354 -0.00826 -0.01990 -0.05469 0.09834 -0.04008 -0.06409 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.21630 0.77950 0.94335 1.35701 1.35529 0.18352 0.52036 0.55266 0.01622 0.02176 0.01721 1.13237 0.85930 0.94749 0.91027 0.98128 1.16653 1.27470 0.16931 0.37689 0.46234 1.16000 0.83000 0.90714 0.79223 0.91949 1.04509 0.87682 0.10738 0.19141 0.30954 1.16004 0.82996 0.91275 0.80281 0.84634 1.15013 0.83317 -0.02885 0.25256 0.26043 1.17453 0.81404 0.75395 0.54168 0.79647 0.78925 0.92924 0.00834 0.05709 0.08849 1.17422 0.81431 0.72580 0.69602 0.88073 0.91450 0.92445 0.14891 0.19275 0.21881 1.17422 0.81434 0.72668 0.68571 0.93666 0.91551 0.86938 0.23646 0.19777 0.13494 1.17443 0.81412 0.78994 0.24343 0.81801 0.90756 0.80090 -0.02248 0.05032 0.19469 1.17438 0.81413 0.75913 0.51355 0.91416 0.94212 0.76175 0.00349 0.18884 0.22088 1.17443 0.81413 0.76433 0.47744 0.94147 0.91469 0.74727 0.04244 -0.01218 0.21169 1.17445 0.81417 0.75481 0.61756 0.80197 0.89809 0.82956 -0.00411 0.12951 0.25448 0.51259 0.24539 0.50743 0.28103 0.50909 0.25788 0.50842 0.26827 0.50765 0.27632 0.50796 0.22841 0.50807 0.27423 0.50808 0.22048 0.50926 0.22250 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Br O N N C C C C C C C H H H H H H H H H 0.036834 -0.280466 -0.139115 -0.019343 0.046909 -0.690508 -0.691669 0.229066 -0.292432 -0.075713 -0.270487 0.242017 0.211534 0.233031 0.223312 0.216030 0.263628 0.217699 0.271438 0.268234 0.00000 -9.73625982e-01 -1.24531233e+00 1.24587112e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.4747 -3.1653 0.3167 4.0303 -69.8959 -75.3010 -74.6375 -9.3029 1.4063 -0.1216 3.3822 -2.0228 -1.3594 -9.3029 1.4063 -0.1216 -122.7665 -42.4336 -9.8208 -33.0134 -10.1702 -3.3692 -37.5678 -6.5746 0.5617 -0.1042 -3341.5842 -441.1407 -196.7634 -92.6516 -24.2762 -95.3502 -24.0278 -37.2842 -19.3414 -643.8646 -622.4210 -111.5363 -13.1433 -8.9553 -17.0810 0 -469.6059234 9.799E-9 6.061E-5 2.5145959,-1.5039358,-1.0106602,-6.9165032,1.0455317,-0.0903894 C01 [X(C7H9Br1N2O1)] -0.973626 -1.2453123 0.1245871 @ 0.000089859 -0.000056819 0.000009636 -0.000043772 0.000089488 -0.000003315 -0.000113097 -0.000041245 0.000008428 -0.000167929 0.000106685 0.000004040 0.000075618 0.000023426 0.000038262 -0.000029780 -0.000040181 -0.000051281 0.000021941 -0.000049126 -0.000007788 -0.000096007 0.000044730 -0.000108875 0.000214851 -0.000012161 0.000039670 -0.000114746 -0.000069691 -0.000003565 0.000135332 0.000016204 0.000028051 0.000019686 -0.000018591 -0.000015844 0.000034497 0.000024744 0.000035817 0.000003126 0.000001236 -0.000033095 -0.000000526 -0.000042205 0.000025363 0.000013394 0.000028491 -0.000022425 0.000007222 0.000006133 0.000034042 -0.000026487 -0.000024841 0.000046141 -0.000066623 -0.000004392 -0.000011160 0.000043441 0.000018115 -0.000012103 207.99169999999992 AuxInfo=1/0/N:6,7,10,9,5,11,8,1,4,3,2/E:(1,2)/CRV:3.3,4.3,6.3,7.3,9.2,10.2/rA:20BrON2N2CCCC3C3C3C3HHHHHHHHH/rB:;;s3;s2;s5;s5;s2s3;s8;s9;s1s4s10;s5;s6;s6;s6;s7;s7;s7;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000252824 EM64L-G09RevD.01 15-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C7H9BrN2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 207.99169999999992 0 1 AuxInfo=1/0/N:6,7,10,9,5,11,8,1,4,3,2/E:(1,2)/CRV:3.3,4.3,6.3,7.3,9.2,10.2/rA:20BrON2N2CCCC3C3C3C3HHHHHHHHH/rB:;;s3;s2;s5;s5;s2s3;s8;s9;s1s4s10;s5;s6;s6;s6;s7;s7;s7;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21505.inp" -scrdir="/scratch/" chk=000252824-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 000252824 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 79 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000188 0.000067 0.021065 0.006688 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.937226e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 561.0001871688 129 295 129 40 40 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 207.99169999999992 AuxInfo=1/0/N:6,7,10,9,5,11,8,1,4,3,2/E:(1,2)/CRV:3.3,4.3,6.3,7.3,9.2,10.2/rA:20BrON2N2CCCC3C3C3C3HHHHHHHHH/rB:;;s3;s2;s5;s5;s2s3;s8;s9;s1s4s10;s5;s6;s6;s6;s7;s7;s7;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 6.024607 0.000000 4.136217 2.367578 0.000000 2.825816 3.626333 1.383598 0.000000 6.866590 1.518390 2.772523 4.155186 0.000000 8.204622 2.407991 4.195731 5.566478 1.528820 0.000000 7.161026 2.486120 3.206893 4.469280 1.533669 2.571494 0.000000 4.651992 1.372845 1.369751 2.371259 2.485743 3.671502 3.175443 0.000000 4.216975 2.390234 2.463874 2.825741 3.787068 4.757639 4.439087 1.427699 0.000000 2.927439 3.649778 2.823879 2.454638 4.896647 6.010041 5.424563 2.411028 1.396106 0.000000 1.958812 4.066704 2.349872 1.346868 4.974278 6.282542 5.368532 2.693955 2.402965 1.423688 0.000000 6.504938 2.120337 2.437136 3.732221 1.105193 2.194547 2.176397 2.609578 3.991569 4.894900 4.718775 0.000000 8.948006 3.390865 4.850438 6.210923 2.167349 1.104919 2.848155 4.562553 5.753726 6.946723 7.072546 2.552343 0.000000 8.215328 2.632754 4.413909 5.710026 2.182124 1.103249 3.523158 3.796547 4.726317 5.965043 6.319126 2.531013 1.791045 0.000000 8.673488 2.664240 4.773724 6.136935 2.180493 1.104167 2.818159 4.030422 4.929581 6.268746 6.719768 3.109862 1.791600 1.791564 0.000000 7.985587 3.448587 4.010232 5.232498 2.170607 2.830237 1.105414 4.167490 5.489827 6.439118 6.260930 2.550405 2.660050 3.843718 3.168766 0.000000 6.360263 2.771731 2.662558 3.736998 2.183294 3.520090 1.102107 2.961542 4.195586 4.947239 4.691982 2.481831 3.842352 4.350282 3.829535 1.786567 0.000000 7.646409 2.718676 3.894538 5.118981 2.182596 2.831031 1.104421 3.551339 4.589112 5.669548 5.829741 3.095081 3.218277 3.828116 2.628597 1.790866 1.801373 0.000000 5.113630 2.618593 3.438049 3.917189 4.133671 4.813375 4.842502 2.190885 1.092437 2.187300 3.421222 4.538189 5.885894 4.707318 4.784339 5.911530 4.789862 4.787241 0.000000 3.040861 4.562748 3.915421 3.430149 5.898020 6.923271 6.426927 3.424666 2.180712 1.092404 2.197848 5.946117 7.904205 6.817455 7.100214 7.467023 5.964314 6.577412 2.561785 0.000000 C7H9BrN2O 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 0 207.99169999999992 AuxInfo=1/0/N:6,7,10,9,5,11,8,1,4,3,2/E:(1,2)/CRV:3.3,4.3,6.3,7.3,9.2,10.2/rA:20BrON2N2CCCC3C3C3C3HHHHHHHHH/rB:;;s3;s2;s5;s5;s2s3;s8;s9;s1s4s10;s5;s6;s6;s6;s7;s7;s7;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;; 2.9074360 0.2800326 0.2647068 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= 3486 NPrTT= 17448 LenC2= 3343 LenP2D= 11779. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 129 RedAO= T EigKep= 2.13D-03 NBF= 129 NBsUse= 129 1.00D-06 EigRej= -1.00D+00 NBFU= 129 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= 127 127 127 127 127 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 1 1 -469.440053097503 -469.479403837740 -0.039350740237 -469.570871876259 -0.091468038519 -469.060307533694 0.510564342565 -469.540239795457 -0.479932261763 -469.604741302441 -0.064501506984 -469.605821084455 -0.001079782014 -469.605920322693 -0.000099238238 -469.605935681978 -0.000015359285 -469.605940212835 -0.000004530857 -469.605940301408 -0.000000088573 -469.605940311108 -0.000000009700 -469.605940311655 -0.000000000547 -469.605940311811 -0.000000000156 -469.605940311827 -0.000000000015 -469.605940311829 -0.000000000003 -469.605940312 16 4.585542259711e+02 -2.210962829278e+03 7.218024758267e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=36327013. IVT= 70273 IEndB= 70273 NGot= 939524096 MDV= 904295519 LenX= 904295519 LenY= 904278437 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= 8385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 939523763 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=36262885. 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= 8385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 62 vectors produced by pass 0 Test12= 5.65D-15 1.59D-09 XBig12= 3.22D+02 1.18D+01. AX will form 62 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 5.65D-15 1.59D-09 XBig12= 1.32D+02 2.61D+00. 60 vectors produced by pass 2 Test12= 5.65D-15 1.59D-09 XBig12= 9.23D-01 2.80D-01. 60 vectors produced by pass 3 Test12= 5.65D-15 1.59D-09 XBig12= 8.03D-04 3.79D-03. 38 vectors produced by pass 4 Test12= 5.65D-15 1.59D-09 XBig12= 7.89D-08 3.54D-05. 6 vectors produced by pass 5 Test12= 5.65D-15 1.59D-09 XBig12= 5.15D-12 2.74D-07. 2 vectors produced by pass 6 Test12= 5.65D-15 1.59D-09 XBig12= 6.89D-16 2.82D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 288 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 111.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 184.313 1.362 91.713 -1.052 5.789 59.786 308.696 8.854 192.295 -1.320 25.334 93.294 (Enter /mnt/data/applications/G09/g09/l716.exe) PT631.900S 2018-02-15T16:20:18.000+01:00 -18.81202 -14.05532 -14.04781 -10.01724 -10.00072 -9.96915 -9.95973 -9.95388 -9.89700 -9.89247 -0.99975 -0.94701 -0.79700 -0.77256 -0.73369 -0.71938 -0.63270 -0.62834 -0.59371 -0.54941 -0.49667 -0.48934 -0.45244 -0.42470 -0.41630 -0.40290 -0.38663 -0.38086 -0.35806 -0.35325 -0.34424 -0.32720 -0.31560 -0.30076 -0.29571 -0.28374 -0.26718 -0.25948 -0.22589 -0.20674 -0.10421 -0.06730 -0.05810 0.04029 0.04411 0.05067 0.05533 0.05946 0.08165 0.09981 0.10792 0.11239 0.12304 0.13736 0.14442 0.15941 0.16954 0.17951 0.18396 0.18517 0.19318 0.20341 0.21493 0.24179 0.25247 0.25621 0.26916 0.27900 0.29018 0.31333 0.32600 0.34079 0.34201 0.34641 0.35295 0.36073 0.36684 0.38614 0.38733 0.39111 0.40953 0.42202 0.44753 0.45485 0.46632 0.47341 0.48821 0.51436 0.54134 0.54716 0.58493 0.59206 0.64393 0.65617 0.67609 0.78498 0.80487 0.82242 0.83135 0.85773 0.88046 0.90074 0.93709 0.95672 0.99074 1.02361 1.05347 1.09299 1.11478 1.12442 1.14915 1.16226 1.25558 1.27502 1.34005 1.38234 1.46701 1.79149 7.33965 22.27441 22.44929 22.48096 22.53582 22.62090 22.63055 22.68310 31.44454 31.52067 41.54729 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 Br O N N C C C C C C C H H H H H H H H H 0.036847 -0.280524 -0.139087 -0.019348 0.047173 -0.690632 -0.691770 0.229036 -0.292439 -0.075716 -0.270490 0.241948 0.211551 0.233043 0.223329 0.216042 0.263641 0.217718 0.271451 0.268226 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 Br O N N C C C C C C C 0.036847 -0.280524 -0.139087 -0.019348 0.289121 -0.022709 0.005631 0.229036 -0.020988 0.192511 -0.270490 0.00000 1.04980852e+00 1.15112796e+00 2.94593028e-01 1.84313301e+02 1.36240252e+00 9.17129663e+01 -1.05201360e+00 5.78922786e+00 5.97858966e+01 -8.2605 -3.8779 -0.0007 0.0006 0.0007 5.3565 45.9331 70.9546 105.5356 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 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 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