Gaussian 09 GINC-KIMIK2033 CBGUSER 000077569 EM64L-G09RevD.01 11-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 209.98439999999988 0 1 AuxInfo=1/0/N:10,11,7,8,9,5,6,1,4,2,3/E:(10,11)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,10.1,11.1/rA:17BrO1O1NC3C3C3C3CC3C3HHHHHH/rB:;;s2s3;;s4s5;s5;s6;s1s5;s7;s8s10;s7;s9;s9;s8;s10;s11;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13170.inp" -scrdir="/scratch/" chk=000077569.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000077569 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 79 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 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 3 0 0 2 0 0 0 0 0 0 0 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 (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 1 2 3 4 5 5 5 6 7 7 8 8 9 9 10 10 11 9 4 4 6 6 7 9 8 10 12 11 15 13 14 11 16 17 1.9443 1.2538 1.2536 1.4223 1.3947 1.395 1.4948 1.3949 1.3949 1.0868 1.3949 1.087 1.09 1.099 1.3947 1.0862 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 6 6 7 4 4 5 5 5 10 6 6 11 1 1 1 5 5 13 7 7 11 8 8 10 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 3 6 6 7 9 9 5 8 8 10 12 12 11 15 15 5 13 14 13 14 14 11 16 16 10 17 17 122.2099 118.889 118.9011 120.0049 121.3331 118.662 120.9689 119.0322 119.9989 119.9905 121.0709 118.9385 120.0009 122.243 117.7561 109.4561 113.7847 102.1533 119.6069 108.0948 101.7879 120.0092 120.0012 119.9896 119.9956 120.0325 119.9719 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 7 7 9 9 6 6 9 9 6 6 6 7 7 7 4 4 5 5 5 5 12 12 6 6 15 15 7 7 16 16 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 5 8 5 8 4 8 4 8 10 12 10 12 1 13 14 1 13 14 11 15 11 15 11 16 11 16 10 17 10 17 8 17 8 17 -179.9125 -0.0018 0.0711 179.9818 179.9069 -0.003 -0.0792 -179.989 0.0035 -179.8848 179.9898 0.1016 89.9873 -43.8562 -159.5057 -89.9989 136.1576 20.5081 -179.905 0.0662 0.0066 179.9778 -0.0076 -179.9675 179.8831 -0.0769 -0.0107 179.9801 -179.9832 0.0077 0.0112 -179.9797 179.9712 -0.0197 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 88 102 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 17 17 17 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= 3003 NPrTT= 15285 LenC2= 2916 LenP2D= 10675. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 123 RedAO= T EigKep= 6.69D-04 NBF= 123 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00240 0.00457 0.01651 0.01971 0.02133 0.02151 0.02156 0.02158 0.02163 0.02168 0.02198 0.04822 0.07772 0.09599 0.13457 0.15136 0.15995 0.16001 0.16053 0.16121 0.16340 0.21867 0.22046 0.22649 0.23587 0.24609 0.24997 0.32198 0.33579 0.34520 0.34922 0.35185 0.35263 0.35281 0.36795 0.41013 0.41905 0.44956 0.45992 0.46392 0.47882 0.51060 0.72071 0.77846 0.82113 RFO step: Lambda=-3.24957140D-08. 1 2 0.00075404 0.00000045 0.00000047 0.00000018 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 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 3.88362 2.43725 2.43988 2.81803 2.69601 2.68433 2.83896 2.67027 2.66497 2.07081 2.66087 2.06566 2.06811 2.07563 2.67167 2.06879 2.06796 2.15539 2.04923 2.07819 2.03324 2.18918 2.06031 2.13715 2.01512 2.13091 2.13132 2.06393 2.08786 2.09077 2.07249 2.11992 1.92825 1.81028 1.80979 1.99181 1.94973 1.95971 2.09300 2.09147 2.09869 2.08693 2.09204 2.10421 -2.70992 0.43257 0.46026 -2.68044 -3.13605 0.00459 0.03874 -3.10380 0.01172 -3.11651 3.12266 -0.00558 1.44342 -0.58819 -2.83474 -1.66450 2.58708 0.34053 3.12303 -0.01823 -0.01768 3.12425 -0.01488 3.13372 3.11318 -0.02141 0.01443 -3.13020 -3.12750 0.01105 0.00138 -3.13715 3.13594 -0.00259 0.00005 0.00006 -0.00003 0.00002 0.00001 0.00001 0.00000 0.00000 0.00002 0.00000 0.00001 0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 0.00004 -0.00005 0.00002 0.00000 0.00000 0.00000 0.00003 -0.00004 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00024 -0.00002 -0.00002 0.00005 0.00001 0.00003 0.00001 0.00003 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00006 0.00006 -0.00001 0.00007 -0.00006 0.00008 -0.00006 -0.00002 0.00001 0.00000 -0.00002 0.00003 -0.00002 -0.00001 -0.00007 -0.00002 -0.00010 0.00004 0.00004 0.00009 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00044 0.00044 0.00039 0.00039 -0.00006 -0.00006 0.00002 0.00002 0.00005 0.00003 -0.00002 -0.00004 -0.00043 -0.00038 -0.00057 -0.00035 -0.00029 -0.00049 0.00003 0.00002 0.00003 0.00002 -0.00001 0.00000 0.00001 0.00002 0.00001 0.00002 0.00002 0.00003 -0.00002 -0.00003 -0.00003 -0.00004 0.00004 0.00009 -0.00003 0.00000 -0.00005 -0.00002 -0.00005 -0.00005 0.00002 0.00000 0.00002 0.00001 0.00003 0.00000 0.00001 0.00000 0.00000 0.00008 -0.00007 -0.00001 0.00001 -0.00011 0.00010 -0.00007 0.00000 0.00007 -0.00005 0.00004 0.00000 -0.00006 0.00004 0.00002 0.00007 -0.00011 -0.00004 -0.00006 0.00005 0.00007 0.00002 -0.00003 0.00001 0.00001 -0.00001 0.00001 0.00032 0.00046 0.00028 0.00042 -0.00005 -0.00020 0.00001 -0.00013 0.00009 0.00011 0.00003 0.00005 -0.00109 -0.00096 -0.00106 -0.00102 -0.00089 -0.00100 0.00007 -0.00013 0.00021 0.00001 0.00000 0.00003 -0.00002 0.00001 -0.00011 -0.00015 0.00010 0.00006 0.00001 0.00005 -0.00002 0.00002 0.00028 0.00007 -0.00006 0.00005 -0.00004 0.00001 -0.00004 -0.00002 0.00002 0.00000 0.00001 0.00001 0.00002 0.00000 0.00002 0.00000 0.00000 0.00008 -0.00013 0.00005 0.00000 -0.00004 0.00004 0.00001 -0.00006 0.00005 -0.00003 0.00005 -0.00002 -0.00003 0.00002 0.00001 0.00000 -0.00013 -0.00014 -0.00002 0.00009 0.00016 0.00002 -0.00003 0.00001 -0.00001 0.00000 0.00001 0.00076 0.00090 0.00067 0.00080 -0.00012 -0.00026 0.00003 -0.00011 0.00015 0.00014 0.00001 0.00001 -0.00152 -0.00134 -0.00163 -0.00137 -0.00119 -0.00148 0.00010 -0.00011 0.00024 0.00003 -0.00001 0.00003 -0.00001 0.00003 -0.00009 -0.00013 0.00012 0.00008 -0.00002 0.00002 -0.00006 -0.00002 3.88390 2.43732 2.43983 2.81808 2.69597 2.68434 2.83891 2.67025 2.66499 2.07081 2.66088 2.06567 2.06813 2.07564 2.67170 2.06879 2.06796 2.15548 2.04910 2.07823 2.03324 2.18913 2.06035 2.13715 2.01506 2.13097 2.13129 2.06398 2.08784 2.09074 2.07251 2.11993 1.92825 1.81014 1.80965 1.99179 1.94982 1.95987 2.09302 2.09144 2.09870 2.08692 2.09204 2.10422 -2.70916 0.43347 0.46092 -2.67964 -3.13617 0.00433 0.03878 -3.10391 0.01187 -3.11637 3.12267 -0.00557 1.44190 -0.58953 -2.83637 -1.66587 2.58589 0.33904 3.12313 -0.01834 -0.01744 3.12428 -0.01489 3.13375 3.11317 -0.02138 0.01434 -3.13033 -3.12738 0.01113 0.00136 -3.13713 3.13588 -0.00261 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000056 0.000014 0.003351 0.000754 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.238545e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 2 3 4 5 5 5 6 7 7 8 8 9 9 10 10 11 9 4 4 6 6 7 9 8 10 12 11 15 13 14 11 16 17 2.0551 1.2897 1.2911 1.4912 1.4267 1.4205 1.5023 1.413 1.4102 1.0958 1.4081 1.0931 1.0944 1.0984 1.4138 1.0948 1.0943 -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 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 2 2 3 6 6 7 4 4 5 5 5 10 6 6 11 1 1 1 5 5 13 7 7 11 8 8 10 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 3 6 6 7 9 9 5 8 8 10 12 12 11 15 15 5 13 14 13 14 14 11 16 16 10 17 17 123.4948 117.4121 119.0713 116.4963 125.4305 118.0471 122.4496 115.4581 122.0923 122.1156 118.2546 119.6254 119.7925 118.7452 121.4623 110.4804 103.7211 103.6936 114.1221 111.7113 112.2832 119.92 119.8326 120.2462 119.5723 119.8649 120.5625 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 3 7 7 9 9 6 6 9 9 6 6 6 7 7 7 4 4 5 5 5 5 12 12 6 6 15 15 7 7 16 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 5 8 5 8 4 8 4 8 10 12 10 12 1 13 14 1 13 14 11 15 11 15 11 16 11 16 10 17 10 17 8 17 8 -155.2668 24.7844 26.3709 -153.578 -179.6826 0.2628 2.2199 -177.8346 0.6717 -178.5631 178.9152 -0.3195 82.7017 -33.7007 -162.4185 -95.369 148.2286 19.5107 178.9363 -1.0448 -1.0128 179.0062 -0.8525 179.5488 178.3721 -1.2266 0.8269 -179.3473 -179.1926 0.6332 0.0788 -179.7457 179.6759 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 209.98439999999988 AuxInfo=1/0/N:10,11,7,8,9,5,6,1,4,2,3/E:(10,11)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,10.1,11.1/rA:17BrO1O1NC3C3C3C3CC3C3HHHHHH/rB:;;s2s3;;s4s5;s5;s6;s1s5;s7;s8s10;s7;s9;s9;s8;s10;s11;/rC:;;;;;;;;;;;;;;;;; 0.000000 4.895794 0.000000 3.224275 2.195225 0.000000 3.771885 1.253793 1.253584 0.000000 2.819693 3.577654 2.747561 2.451435 0.000000 3.605919 2.306031 2.305998 1.422251 1.394728 0.000000 3.572591 4.721966 4.141239 3.724075 1.394962 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-0.00413 0.00202 0.01345 0.04771 -0.16254 -0.28504 0.55805 -0.16885 0.11193 0.59859 -0.14596 0.21642 0.70815 0.29872 -0.07285 0.00897 -1.12360 0.03933 -0.18110 0.08396 -0.38144 -0.52694 -0.12542 -0.34586 -0.03467 -0.24066 2.40362 -0.80312 0.71938 -1.60275 0.44730 0.42730 -0.10650 -0.22404 0.03893 0.17918 0.12504 0.25485 -0.34708 -0.30103 -0.73032 -0.77330 -0.78951 0.85479 1.39859 -1.26448 3.09297 0.36236 0.14072 0.48353 -0.62841 -0.63118 -0.14571 0.03134 -0.60890 -0.35114 -0.03590 -0.72308 0.58719 0.51642 -1.62596 -0.87939 -0.45983 -1.71083 0.41320 3.19808 0.84410 -1.07586 1.11716 2.60393 -0.14216 0.48688 0.11548 -0.08528 -0.11039 -0.05811 -0.06507 -0.00921 0.05191 -0.03616 -0.06402 -0.00164 0.05025 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 O 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 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 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 O 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 1.21360 0.77159 1.32468 1.28969 1.04256 0.48678 0.48772 0.25882 0.02934 0.02847 0.02239 1.13267 0.85888 0.98551 0.92107 1.37159 0.90827 1.04104 0.43722 0.18449 0.35422 1.13266 0.85888 0.98365 0.93137 1.08502 1.20647 1.03699 0.27750 0.31117 0.35831 1.15951 0.83050 0.89702 0.58668 1.01560 0.97426 0.98420 0.15758 0.06727 0.29034 1.17436 0.81391 0.76248 0.33103 0.92898 0.90387 0.77584 -0.10231 -0.17900 0.18109 1.17425 0.81385 0.76592 0.33131 0.82645 0.93932 0.86604 -0.04516 -0.08933 0.18872 1.17436 0.81402 0.75673 0.53148 0.91511 0.94705 0.77126 0.00057 0.18167 0.22903 1.17436 0.81401 0.75820 0.54020 0.91829 0.96244 0.74845 0.05632 0.17484 0.20478 1.17429 0.81408 0.71380 0.92312 0.92181 0.91872 0.81307 0.20771 0.25151 0.17452 1.17441 0.81408 0.76190 0.52049 0.95224 0.92244 0.74048 0.13133 0.00213 0.20847 1.17438 0.81412 0.75742 0.52139 0.93780 0.92439 0.76435 0.06949 0.01301 0.22508 0.51670 0.22754 0.50566 0.15679 0.51602 0.19386 0.51001 0.19861 0.51833 0.23298 0.51758 0.23356 -5.5266 1.2264 1.3517 5.8201 -73.3649 -74.7298 -72.0078 2.6100 2.3900 3.8981 0.0026 -1.3623 1.3597 2.6100 2.3900 3.8981 -93.3715 -70.4196 25.5836 -39.6009 -21.0345 6.4546 -4.3568 -23.1989 15.1992 -1.6847 -1204.2520 -1252.6163 -206.1543 -118.6483 51.3708 -111.7546 73.3270 37.2111 49.9643 -415.6755 -244.1205 -224.9241 28.2448 18.8640 -32.8688 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 209.98439999999988 AuxInfo=1/0/N:10,11,7,8,9,5,6,1,4,2,3/E:(10,11)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,10.1,11.1/rA:17BrO1O1NC3C3C3C3CC3C3HHHHHH/rB:;;s2s3;;s4s5;s5;s6;s1s5;s7;s8s10;s7;s9;s9;s8;s10;s11;/rC:;;;;;;;;;;;;;;;;; 0.000000 4.803395 0.000000 3.770184 2.273409 0.000000 3.912600 1.289740 1.291130 0.000000 2.939556 3.659172 2.933664 2.557777 0.000000 3.712436 2.378686 2.400392 1.491236 1.426669 0.000000 3.752040 4.775709 4.325460 3.818630 1.420487 2.421039 0.000000 4.904312 2.745055 3.593179 2.456020 2.484787 1.413045 2.812119 0.000000 2.055125 4.315536 2.861645 3.098278 1.502311 2.603331 2.506300 3.892619 0.000000 4.939093 4.981038 5.089754 4.296437 2.477198 2.807952 1.410240 2.438522 3.824429 0.000000 5.424538 4.141212 4.797048 3.765479 2.870740 2.440602 2.444695 1.408072 4.370817 1.413789 0.000000 3.794791 5.747774 5.031082 4.713671 2.166190 3.414753 1.095825 3.907708 2.670095 2.171970 3.435514 0.000000 2.547197 4.089118 2.176797 2.845708 2.190547 2.850742 3.398483 4.236647 1.094398 4.620219 4.958287 3.660108 0.000000 2.549258 5.378127 3.852820 4.142631 2.164306 3.484023 2.615317 4.639842 1.098378 4.018747 4.853124 2.331562 1.820920 0.000000 5.649432 2.385459 3.833061 2.608847 3.459481 2.162687 3.904750 1.093102 4.763336 3.440477 2.187290 5.000239 4.947846 5.598884 0.000000 5.721759 6.048032 6.165216 5.391082 3.461024 3.902664 2.173320 3.433203 4.679594 1.094756 2.180951 2.496627 5.541667 4.680530 4.353198 0.000000 6.457343 4.785156 5.728782 4.627045 3.965048 3.432364 3.440015 2.171352 5.464973 2.183963 1.094315 4.343797 6.038043 5.923773 2.523601 2.521675 0.000000 1.0636276 0.5813287 0.4218553 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= 122 122 122 122 122 MxSgAt= 17 MxSgA2= 17. 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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= 3003 NPrTT= 15285 LenC2= 2909 LenP2D= 10593. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 123 RedAO= T EigKep= 7.26D-04 NBF= 123 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 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= 122 122 122 122 122 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 1 1 -487.934606838196 -487.905251288841 0.029355549355 -488.193374878086 -0.288123589245 -488.200601927474 -0.007227049388 -488.202466918938 -0.001864991464 -488.218553025228 -0.016086106290 -488.219485294138 -0.000932268910 -488.219521604801 -0.000036310663 -488.219527298567 -0.000005693766 -488.219527655495 -0.000000356928 -488.219527679062 -0.000000023568 -488.219527681993 -0.000000002930 -488.219527682441 -0.000000000449 -488.219527682457 -0.000000000016 -488.219527682456 0.000000000002 -488.219527682 15 4.779735960051e+02 -2.268663916074e+03 7.356236884875e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=30123073. IVT= 65447 IEndB= 65447 NGot= 939524096 MDV= 910376899 LenX= 910376899 LenY= 910361329 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= 7626 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -2.17431437e+00 4.82484757e-01 5.31805328e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 35 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 0.017981777 0.008096739 -0.021975042 -0.000828505 -0.051170572 -0.010959998 0.042985212 0.021376631 0.007487311 -0.000370855 -0.003222339 -0.000404044 0.023611642 0.012008875 0.010799888 -0.027254601 0.000699543 -0.003115164 -0.008671448 0.003475235 0.000822811 -0.009079854 -0.017313743 -0.004944270 -0.022049691 0.029153124 0.035197346 -0.010536701 0.006891312 -0.000076674 -0.004996508 -0.006693174 -0.001968083 0.002937412 0.005658900 0.001279978 0.005980023 -0.009424021 -0.010052330 -0.007387189 0.005288996 -0.000813750 0.007020404 -0.003354479 0.000032011 -0.005588868 0.002601314 -0.000006433 -0.003752250 -0.004072342 -0.001303557 0.051170572 0.014909904 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -488.241878725406 -488.241948903715 -0.000070178309 -488.241935456317 0.000013447398 -488.241949938741 -0.000014482424 -488.241950179727 -0.000000240985 -488.241950224486 -0.000000044760 -488.241950225757 -0.000000001271 -488.241950225838 -0.000000000081 -488.241950225855 -0.000000000018 -488.241950225857 -0.000000000002 -488.241950226 10 4.771576921311e+02 -2.238375636728e+03 7.209662614870e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=30121364. IVT= 65447 IEndB= 65447 NGot= 939524096 MDV= 910376899 LenX= 910376899 LenY= 910361329 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= 7626 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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-0.01039 0.00670 0.00435 -0.02649 0.00374 -0.00780 -0.00152 0.00349 0.23602 0.19640 -0.12427 0.06648 -0.02508 -0.81152 -0.18833 0.50479 -0.56057 -0.39629 0.25560 -0.06836 0.19028 -0.15918 0.30456 -0.14837 1.15206 -0.44274 -0.01510 0.13722 0.13721 1.29579 0.08662 -0.63539 0.57874 0.39014 2.46135 0.11106 0.11842 0.11840 -0.78553 0.15218 0.12559 0.26762 0.14369 -0.01808 0.06100 0.48676 -0.21099 -0.64191 0.99643 -0.55335 3.16871 -0.45559 0.87347 -1.70312 0.25558 -0.49442 -0.04657 -0.28217 0.67795 -0.18990 0.01725 0.11094 -0.90045 0.06990 -0.31325 -0.30537 -1.61187 -0.76126 -2.44600 -0.17672 -1.13040 2.68145 0.90748 0.35377 2.56908 -0.49256 -0.03814 -0.23762 -0.05341 -0.12786 -0.06957 -0.06323 -0.05014 -0.02059 0.04522 -0.04220 -0.02525 0.00318 0.00000 -0.00001 -0.00001 0.00001 -0.00020 -0.00011 -0.00034 -0.00033 0.00005 -0.00009 0.00023 -0.00016 0.02530 -0.03523 -0.03070 0.05108 -0.02260 0.07050 0.04116 0.09837 -0.10089 0.02539 -0.01512 -0.02499 -0.02969 0.14070 -0.11235 -0.01430 -0.07620 0.10114 -0.10442 -0.09138 -0.00248 -0.00221 -0.02433 0.00253 -0.00050 0.00202 0.01008 -0.00633 -0.00164 0.00483 -0.00322 0.02756 0.03821 -0.00025 0.01585 -0.01213 -0.04853 0.03608 0.05075 -0.01962 -0.02442 0.06179 -0.00253 -0.00483 0.11601 -0.09276 -0.03423 0.06205 -0.05689 0.03172 0.03049 0.01784 -0.04085 -0.00554 -0.05376 -0.09745 -0.00875 -0.10114 0.03736 -0.02360 -0.01469 0.02594 0.00806 -0.03329 0.04752 -0.05120 -0.01036 -0.02542 0.03213 0.06674 -0.14370 0.03336 0.09287 0.01255 -0.04075 0.10997 0.02799 -0.01207 -0.06574 -0.02759 -0.01739 0.03146 -0.04130 -0.02731 -0.10391 -0.18126 0.23477 -0.13367 0.11080 0.11265 0.22063 0.71866 0.09321 -0.93991 0.13316 -0.42014 0.26760 0.78698 -0.06264 0.03478 0.02745 0.02122 0.00955 -0.00738 0.00554 0.00001 -0.00157 0.01388 0.00018 0.00113 -0.00208 -0.00017 0.00029 0.00096 -0.00025 -0.00068 0.00066 0.00205 0.00223 -0.00052 0.00128 -0.00590 0.00799 -0.00790 0.00011 -0.00246 -0.00675 0.00202 -0.00888 -0.00546 0.00494 -0.05414 0.00834 -0.03273 -0.00683 -0.00079 0.08848 -0.10202 -0.01031 -0.05782 0.08341 -0.09773 -0.08968 -0.00013 -0.00658 -0.02170 0.00119 -0.00650 0.00277 0.01495 -0.02497 -0.01602 0.01540 -0.00356 0.15781 0.38420 -0.06394 0.05024 -0.05500 -0.74001 0.25258 0.37603 -0.09385 -0.69584 0.25530 -0.04030 0.17963 0.89009 -0.53721 0.01418 -0.02583 -0.59283 -0.13184 0.07617 -0.08300 -0.73222 -0.09069 -0.21919 -2.38356 -0.48108 -1.56464 -0.55162 -0.03905 -0.42013 0.13107 -0.05650 -0.13359 0.09992 -0.46868 0.65577 -0.53385 0.21588 0.80590 -0.26796 0.00833 1.58118 -1.08405 -2.56037 1.39473 1.06309 -0.02349 -0.96839 -0.23479 0.20876 -0.39199 -0.62726 -0.02061 -0.42355 0.09632 -1.59212 0.36078 -0.51249 -0.96781 -0.57424 -1.41861 -0.70822 3.02487 -0.24477 1.64860 -1.39781 -2.41591 0.33780 -0.33765 0.18552 -0.08710 -0.09923 0.05833 -0.04719 0.01086 0.06324 -0.03796 -0.05301 -0.00042 0.03696 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 O 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 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 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 O 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 1.21595 0.77013 1.29099 1.31177 1.03901 0.49474 0.51990 0.28875 0.02814 0.02882 0.02227 1.13277 0.85881 0.99260 0.93231 1.33579 0.92987 1.01739 0.43731 0.23907 0.31477 1.13276 0.85883 0.99046 0.93563 1.08985 1.19112 1.00654 0.30417 0.37808 0.31310 1.15968 0.83047 0.89428 0.65749 0.99211 0.96133 0.95109 0.17374 0.15466 0.20285 1.17441 0.81396 0.76023 0.36943 0.91748 0.88847 0.77463 -0.11292 -0.19606 0.19448 1.17440 0.81387 0.76418 0.41446 0.79757 0.91373 0.85404 -0.05589 -0.10537 0.18163 1.17441 0.81405 0.75744 0.54976 0.90536 0.94021 0.76023 0.00437 0.17386 0.23418 1.17439 0.81403 0.75811 0.55888 0.91161 0.95330 0.74734 0.04852 0.16076 0.20806 1.17440 0.81410 0.72181 0.90706 0.92288 0.91901 0.76531 0.21409 0.23473 0.17276 1.17444 0.81412 0.76048 0.53201 0.94483 0.91109 0.74166 0.12828 0.00696 0.21199 1.17441 0.81414 0.75739 0.53825 0.93046 0.91778 0.75701 0.07226 0.01952 0.22767 0.51363 0.24195 0.50202 0.15683 0.51106 0.20399 0.50660 0.20928 0.51383 0.24207 0.51338 0.23944 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Br O O N C C C C C C C H H H H H H -0.010473 -0.190716 -0.200531 0.022308 0.415897 0.247378 -0.313874 -0.334996 -0.846140 -0.225862 -0.208897 0.244421 0.341142 0.284947 0.284119 0.244102 0.247176 0.00000 -2.22006641e+00 4.31891837e-01 5.75260661e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.6428 1.0978 1.4622 5.9317 -73.0795 -73.4675 -74.8610 2.5511 1.6893 3.7478 0.7231 0.3352 -1.0583 2.5511 1.6893 3.7478 -97.0644 -75.6409 25.8856 -41.8651 -20.4344 4.1750 -9.1661 -21.5654 22.0053 -2.1383 -1247.8016 -1280.6483 -257.9770 -120.6106 52.2320 -129.1769 80.5982 42.8824 53.8178 -436.4516 -268.7777 -246.9810 29.5579 28.3189 -31.3689 0 -488.2419502 4.006E-9 2.636E-5 0.537637,0.2491905,-0.7868276,1.8966526,1.2559311,2.7863919 C01 [X(C7H6Br1N1O2)] -2.2200664 0.4318918 0.5752607 @ 0.000022017 0.000022903 -0.000022595 -0.000033414 -0.000037298 -0.000076559 -0.000026129 -0.000019840 -0.000032301 0.000068430 0.000036656 0.000047513 0.000009993 -0.000014135 0.000016429 -0.000020823 0.000025910 -0.000043372 0.000007416 0.000018774 0.000023552 0.000014925 -0.000009359 0.000005279 -0.000038220 -0.000038271 0.000063324 -0.000007615 0.000007827 0.000014352 -0.000006577 -0.000007425 -0.000011194 0.000001300 0.000000085 0.000023759 0.000014004 -0.000015851 0.000004576 0.000011391 0.000013811 0.000006727 -0.000008752 -0.000001716 -0.000027899 -0.000002350 0.000009667 0.000016952 -0.000005596 0.000008262 -0.000008543 209.98439999999988 AuxInfo=1/0/N:10,11,7,8,9,5,6,1,4,2,3/E:(10,11)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,10.1,11.1/rA:17BrO1O1NC3C3C3C3CC3C3HHHHHH/rB:;;s2s3;;s4s5;s5;s6;s1s5;s7;s8s10;s7;s9;s9;s8;s10;s11;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000077569 EM64L-G09RevD.01 18-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C7H6BrNO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 209.98439999999988 0 1 AuxInfo=1/0/N:10,11,7,8,9,5,6,1,4,2,3/E:(10,11)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,10.1,11.1/rA:17BrO1O1NC3C3C3C3CC3C3HHHHHH/rB:;;s2s3;;s4s5;s5;s6;s1s5;s7;s8s10;s7;s9;s9;s8;s10;s11;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2078.inp" -scrdir="/scratch/" chk=000077569-Freq.chk nprocshared=8 mem=31GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000077569 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 79 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 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 3 0 0 2 0 0 0 0 0 0 0 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 (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| 0.000107 0.000035 0.006512 0.001688 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.451088e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 552.0097371966 123 283 123 39 39 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 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 209.98439999999988 AuxInfo=1/0/N:10,11,7,8,9,5,6,1,4,2,3/E:(10,11)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,10.1,11.1/rA:17BrO1O1NC3C3C3C3CC3C3HHHHHH/rB:;;s2s3;;s4s5;s5;s6;s1s5;s7;s8s10;s7;s9;s9;s8;s10;s11;/rC:;;;;;;;;;;;;;;;;; 0.000000 4.803395 0.000000 3.770185 2.273409 0.000000 3.912600 1.289739 1.291131 0.000000 2.939556 3.659171 2.933664 2.557777 0.000000 3.712436 2.378685 2.400392 1.491236 1.426669 0.000000 3.752040 4.775709 4.325460 3.818630 1.420487 2.421040 0.000000 4.904311 2.745054 3.593179 2.456019 2.484786 1.413045 2.812119 0.000000 2.055124 4.315535 2.861646 3.098278 1.502311 2.603331 2.506300 3.892619 0.000000 4.939093 4.981038 5.089755 4.296438 2.477198 2.807953 1.410240 2.438523 3.824429 0.000000 5.424538 4.141212 4.797048 3.765479 2.870740 2.440603 2.444696 1.408072 4.370818 1.413790 0.000000 3.794791 5.747774 5.031082 4.713672 2.166191 3.414754 1.095825 3.907708 2.670095 2.171970 3.435515 0.000000 2.547197 4.089118 2.176798 2.845709 2.190547 2.850742 3.398483 4.236646 1.094398 4.620220 4.958288 3.660108 0.000000 2.549258 5.378127 3.852821 4.142631 2.164307 3.484024 2.615317 4.639841 1.098379 4.018747 4.853124 2.331562 1.820921 0.000000 5.649432 2.385459 3.833061 2.608847 3.459480 2.162687 3.904751 1.093102 4.763336 3.440477 2.187290 5.000239 4.947846 5.598884 0.000000 5.721759 6.048032 6.165216 5.391082 3.461024 3.902664 2.173320 3.433203 4.679594 1.094756 2.180951 2.496628 5.541668 4.680530 4.353198 0.000000 6.457343 4.785155 5.728782 4.627045 3.965048 3.432364 3.440016 2.171353 5.464973 2.183963 1.094315 4.343797 6.038043 5.923773 2.523600 2.521675 0.000000 C7H6BrNO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 209.98439999999988 AuxInfo=1/0/N:10,11,7,8,9,5,6,1,4,2,3/E:(10,11)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,10.1,11.1/rA:17BrO1O1NC3C3C3C3CC3C3HHHHHH/rB:;;s2s3;;s4s5;s5;s6;s1s5;s7;s8s10;s7;s9;s9;s8;s10;s11;/rC:;;;;;;;;;;;;;;;;; 1.0636276 0.5813288 0.4218553 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= 3003 NPrTT= 15285 LenC2= 2909 LenP2D= 10593. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 123 RedAO= T EigKep= 7.26D-04 NBF= 123 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 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= 123 123 123 123 123 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 1 1 -487.946713885221 -487.855299817068 0.091414068153 -488.196902099958 -0.341602282890 -488.155224606609 0.041677493349 -488.164127162655 -0.008902556046 -488.241192807132 -0.077065644476 -488.241782107155 -0.000589300023 -488.241927943921 -0.000145836766 -488.241952682364 -0.000024738443 -488.241953436590 -0.000000754226 -488.241953553748 -0.000000117159 -488.241953564720 -0.000000010971 -488.241953567084 -0.000000002364 -488.241953567342 -0.000000000258 -488.241953567353 -0.000000000012 -488.241953567364 -0.000000000011 -488.241953567 16 4.771576539509e+02 -2.238375429593e+03 7.209660848779e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=30121810. IVT= 65893 IEndB= 65893 NGot= 4160749568 MDV= 4131601925 LenX= 4131601925 LenY= 4131586355 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= 7626 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 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= 4160749271 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=30112351. 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= 7626 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 52 vectors produced by pass 0 Test12= 6.07D-15 1.85D-09 XBig12= 3.38D+02 1.08D+01. AX will form 52 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 6.07D-15 1.85D-09 XBig12= 2.28D+02 4.10D+00. 51 vectors produced by pass 2 Test12= 6.07D-15 1.85D-09 XBig12= 6.66D-01 8.80D-02. 51 vectors produced by pass 3 Test12= 6.07D-15 1.85D-09 XBig12= 7.27D-04 4.35D-03. 42 vectors produced by pass 4 Test12= 6.07D-15 1.85D-09 XBig12= 1.20D-07 3.27D-05. 8 vectors produced by pass 5 Test12= 6.07D-15 1.85D-09 XBig12= 1.61D-11 7.06D-07. 3 vectors produced by pass 6 Test12= 6.07D-15 1.85D-09 XBig12= 2.90D-15 8.66D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 258 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 106.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 132.347 -10.476 115.888 -10.520 -5.551 69.797 268.845 -18.490 242.761 -59.112 -22.225 163.521 (Enter /mnt/data/applications/G09/g09/l716.exe) PT381.900S 2017-06-18T00:26:01.000+02:00 -18.81185 -18.81139 -14.22258 -9.99287 -9.97060 -9.96737 -9.95069 -9.94913 -9.94798 -9.94754 -1.12142 -0.96535 -0.83458 -0.76543 -0.75331 -0.71945 -0.66449 -0.62919 -0.58235 -0.55315 -0.50389 -0.48204 -0.47046 -0.46347 -0.44362 -0.43138 -0.41224 -0.39406 -0.38733 -0.35854 -0.34997 -0.34557 -0.27932 -0.27554 -0.26652 -0.26566 -0.24873 -0.24724 -0.24232 -0.14919 -0.09847 -0.06890 -0.03923 0.03779 0.03891 0.04438 0.05730 0.07550 0.09598 0.10565 0.11198 0.11684 0.13324 0.14137 0.15255 0.17484 0.18737 0.20654 0.22206 0.22839 0.24690 0.25207 0.27841 0.28894 0.30537 0.31063 0.32491 0.33317 0.34279 0.34849 0.35392 0.36580 0.37572 0.38070 0.39663 0.40715 0.42273 0.44968 0.46509 0.47581 0.48607 0.49717 0.52135 0.53753 0.55854 0.57784 0.58370 0.59456 0.61634 0.64721 0.67366 0.69547 0.72819 0.76528 0.79836 0.84519 0.85902 0.88664 0.93030 0.94736 0.96989 1.00784 1.07478 1.10524 1.14581 1.16209 1.23826 1.26058 1.33321 1.43344 1.53473 1.70459 6.21347 22.24351 22.49225 22.53582 22.57587 22.61731 22.64127 22.73533 31.32565 41.43973 41.53119 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Br O O N C C C C C C C H H H H H H -0.010549 -0.190709 -0.200528 0.022285 0.415890 0.247338 -0.313883 -0.335049 -0.845959 -0.225877 -0.208843 0.244437 0.341080 0.284910 0.284173 0.244120 0.247164 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 Br O O N C C C C C C C -0.010549 -0.190709 -0.200528 0.022285 0.415890 0.247338 -0.069446 -0.050876 -0.219970 0.018243 0.038321 0.00000 1.21303232e+00 -1.94661615e+00 4.30846352e-01 1.32347349e+02 -1.04759656e+01 1.15888358e+02 -1.05200453e+01 -5.55125008e+00 6.97968034e+01 -7.6577 -0.0005 -0.0003 -0.0003 3.7997 9.5854 32.7488 37.9971 82.5988 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 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 32.5587 37.9333 82.5955 132.1924 239.8435 268.3123 349.6544 369.5943 416.9679 448.5972 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