Gaussian 09 GINC-KIMIK2131 CBGUSER 000081895 EM64L-G09RevD.01 13-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 351.7969999999999 0 1 AuxInfo=1/0/N:12,9,10,7,8,5,6,11,1,2,3,4/E:(2,3)(4,5)(9,10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,12.1/rA:17BrBrBrO1C3C3C3C3C3C3CC3HHHHH/rB:;;;;s4s5;s5;s5;s7;s8;s1s2s3s6;s9s10;s7;s8;s9;s10;s12;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4303.inp" -scrdir="/scratch/" chk=000081895.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 000081895 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 79 79 79 16 12 12 12 12 12 12 12 12 1 1 1 1 1 78.9183361 78.9183361 78.9183361 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 0 0 0 0 0 0 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 12 11 11 11 6 6 7 8 11 9 13 10 14 12 15 12 16 17 1.9481 1.97 1.9514 1.2437 1.4545 1.3948 1.3948 1.536 1.3949 1.087 1.3949 1.0869 1.3949 1.086 1.3948 1.086 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 6 6 7 4 4 5 5 5 9 5 5 10 7 7 12 8 8 12 1 1 1 2 2 3 9 9 10 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 7 8 8 5 11 11 9 13 13 10 14 14 12 15 15 12 16 16 2 3 6 3 6 6 10 17 17 120.0467 119.949 120.0043 116.3492 121.0974 122.5051 119.9983 120.6423 119.3594 119.998 120.6389 119.363 120.001 120.0021 119.9968 120.0036 120.0001 119.9963 109.0155 112.6549 111.5189 110.2721 106.8097 106.3951 119.9948 119.9995 120.0057 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 8 8 6 6 8 8 6 6 7 7 4 4 4 5 5 5 5 5 13 13 5 5 14 14 7 7 15 15 8 8 16 16 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 11 11 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 4 11 4 11 9 13 9 13 10 14 10 14 1 2 3 1 2 3 12 15 12 15 12 16 12 16 10 17 10 17 9 17 9 17 -87.5057 89.9905 92.4315 -90.0723 179.9195 -0.0328 -0.0177 -179.97 -179.915 0.0177 0.0222 179.9549 177.3858 -63.6027 54.1833 0.006 119.0176 -123.1964 0.0017 -179.9945 179.9547 -0.0416 -0.0109 179.9934 -179.9444 0.0599 0.0096 179.9959 -179.9941 -0.0078 -0.005 -179.9913 179.9907 0.0045 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 3160 NPrTT= 15273 LenC2= 3098 LenP2D= 11099. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 133 RedAO= T EigKep= 9.96D-04 NBF= 133 NBsUse= 133 1.00D-06 EigRej= -1.00D+00 NBFU= 133 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00062 0.01753 0.02016 0.02131 0.02143 0.02155 0.02159 0.02163 0.02186 0.02246 0.02789 0.04448 0.10983 0.12383 0.14920 0.15698 0.15810 0.15981 0.16005 0.16050 0.16332 0.16810 0.20351 0.21902 0.21952 0.23215 0.24739 0.26180 0.28115 0.31351 0.32582 0.35242 0.35258 0.35275 0.35334 0.35698 0.38664 0.41458 0.42647 0.46066 0.46345 0.46888 0.47846 0.54019 0.81014 RFO step: Lambda=-3.96632205D-08. 1 2 3 0.00197922 0.00000305 0.00000000 0.00000136 0.00000007 0.00000007 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 3.84311 3.84581 3.78687 2.37363 2.83500 2.69583 2.68908 2.98828 2.65818 2.06806 2.66470 2.06290 2.67501 2.06916 2.67220 2.06923 2.07036 2.01356 2.19476 2.07486 2.11725 2.04187 2.12406 2.10710 2.06580 2.11029 2.09696 2.11336 2.07286 2.09377 2.09173 2.09768 2.10321 2.08543 2.09454 1.92984 1.88254 1.91929 1.88210 1.91365 1.93602 2.09047 2.09723 2.09549 -0.02302 3.11621 3.11852 -0.02543 -3.13992 0.00070 0.00172 -3.14085 3.14030 -0.00343 -0.00135 3.13811 2.09533 -2.06241 0.01438 -1.04400 1.08145 -3.12495 -0.00070 3.14062 -3.14130 0.00002 -0.00003 3.14132 -3.13953 0.00182 -0.00070 3.14133 3.14117 0.00000 0.00106 -3.14096 -3.14028 0.00088 -0.00001 -0.00001 -0.00001 0.00005 -0.00006 0.00003 0.00002 -0.00003 -0.00003 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00001 -0.00002 0.00003 -0.00002 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00005 -0.00004 0.00006 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00015 -0.00011 -0.00001 0.00003 -0.00002 0.00003 0.00005 -0.00004 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00003 -0.00004 -0.00009 0.00007 0.00003 0.00001 -0.00001 -0.00001 0.00005 -0.00004 -0.00001 0.00000 0.00002 -0.00002 -0.00004 0.00008 -0.00004 -0.00001 0.00009 -0.00049 0.00001 0.00048 -0.00008 0.00003 0.00001 -0.00005 0.00293 0.00302 0.00306 0.00315 0.00007 0.00002 -0.00005 -0.00010 -0.00014 0.00024 -0.00001 0.00037 -0.00218 -0.00219 -0.00192 -0.00226 -0.00228 -0.00200 0.00003 -0.00004 0.00008 0.00001 0.00008 0.00007 -0.00029 -0.00030 0.00004 0.00009 0.00011 0.00016 -0.00009 -0.00014 -0.00008 -0.00013 -0.00001 -0.00017 -0.00001 0.00003 -0.00013 0.00005 0.00001 -0.00008 -0.00005 0.00002 -0.00003 0.00004 -0.00001 0.00001 0.00003 -0.00001 0.00001 -0.00003 0.00008 -0.00006 0.00005 -0.00002 -0.00003 0.00005 -0.00008 0.00003 0.00001 -0.00006 0.00005 0.00000 0.00004 -0.00003 0.00003 0.00000 -0.00003 0.00004 -0.00015 -0.00013 -0.00017 0.00024 0.00015 -0.00002 0.00000 0.00002 0.00042 0.00044 0.00026 0.00028 -0.00034 -0.00007 -0.00019 0.00007 0.00035 0.00016 0.00019 0.00000 -0.00047 -0.00034 -0.00030 -0.00049 -0.00036 -0.00032 0.00007 0.00024 -0.00021 -0.00003 -0.00007 -0.00006 0.00012 0.00012 0.00006 0.00004 -0.00012 -0.00014 -0.00006 -0.00004 -0.00007 -0.00005 0.00015 -0.00028 -0.00002 0.00006 -0.00015 0.00009 0.00006 -0.00012 -0.00007 0.00002 -0.00003 0.00003 -0.00001 0.00000 0.00003 -0.00002 0.00002 -0.00001 0.00011 -0.00010 -0.00004 0.00004 0.00000 0.00006 -0.00008 0.00002 0.00005 -0.00010 0.00005 -0.00001 0.00006 -0.00005 -0.00002 0.00008 -0.00006 0.00004 -0.00007 -0.00061 -0.00015 0.00072 0.00007 0.00001 0.00002 -0.00003 0.00335 0.00346 0.00332 0.00343 -0.00027 -0.00005 -0.00024 -0.00002 0.00022 0.00040 0.00019 0.00038 -0.00265 -0.00253 -0.00222 -0.00275 -0.00264 -0.00233 0.00010 0.00020 -0.00012 -0.00003 0.00001 0.00001 -0.00018 -0.00018 0.00009 0.00012 0.00000 0.00003 -0.00015 -0.00018 -0.00015 -0.00018 3.84326 3.84553 3.78686 2.37369 2.83486 2.69592 2.68914 2.98816 2.65811 2.06808 2.66467 2.06292 2.67500 2.06916 2.67223 2.06921 2.07037 2.01355 2.19487 2.07476 2.11721 2.04192 2.12406 2.10716 2.06572 2.11031 2.09701 2.11326 2.07291 2.09377 2.09179 2.09763 2.10319 2.08552 2.09447 1.92988 1.88248 1.91868 1.88195 1.91437 1.93609 2.09048 2.09725 2.09546 -0.01967 3.11967 3.12184 -0.02200 -3.14019 0.00065 0.00148 -3.14087 3.14052 -0.00303 -0.00116 3.13848 2.09268 -2.06494 0.01216 -1.04675 1.07881 -3.12727 -0.00060 3.14082 -3.14142 0.00000 -0.00002 3.14133 -3.13971 0.00164 -0.00060 3.14145 3.14116 0.00003 0.00092 -3.14113 -3.14044 0.00070 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000065 0.000017 0.009394 0.001979 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.826700e-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 12 11 11 11 6 6 7 8 11 9 13 10 14 12 15 12 16 17 2.0337 2.0351 2.0039 1.2561 1.5002 1.4266 1.423 1.5813 1.4066 1.0944 1.4101 1.0916 1.4156 1.095 1.4141 1.095 1.0956 -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 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 6 6 7 4 4 5 5 5 9 5 5 10 7 7 12 8 8 12 1 1 1 2 2 3 9 9 10 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 7 8 8 5 11 11 9 13 13 10 14 14 12 15 15 12 16 16 2 3 6 3 6 6 10 17 17 115.3686 125.7505 118.8808 121.3094 116.9908 121.6997 120.7277 118.3618 120.9105 120.1468 121.0868 118.7663 119.9645 119.8476 120.188 120.5053 119.4866 120.0082 110.5719 107.8617 109.9673 107.8364 109.6438 110.9256 119.7749 120.1624 120.0627 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 7 7 8 8 6 6 8 8 6 6 7 7 4 4 4 5 5 5 5 5 13 13 5 5 14 14 7 7 15 15 8 8 16 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 11 11 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 4 11 4 11 9 13 9 13 10 14 10 14 1 2 3 1 2 3 12 15 12 15 12 16 12 16 10 17 10 17 9 17 9 -1.3187 178.546 178.6781 -1.4572 -179.9044 0.0399 0.0985 -179.9572 179.9259 -0.1965 -0.0773 179.8002 120.0535 -118.1674 0.8241 -59.8168 61.9623 -179.0462 -0.0402 179.9443 -179.9831 0.0014 -0.0015 179.9845 -179.8819 0.1042 -0.04 179.9847 179.9755 0.0002 0.061 -179.9637 -179.925 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 351.7969999999999 AuxInfo=1/0/N:12,9,10,7,8,5,6,11,1,2,3,4/E:(2,3)(4,5)(9,10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,12.1/rA:17BrBrBrO1C3C3C3C3C3C3CC3HHHHH/rB:;;;;s4s5;s5;s5;s7;s8;s1s2s3s6;s9s10;s7;s8;s9;s10;s12;/rC:;;;;;;;;;;;;;;;;; 0.000000 3.190122 0.000000 3.245241 3.217636 0.000000 4.079634 3.233681 3.123101 0.000000 3.088196 3.954981 3.968829 2.295217 0.000000 2.889523 2.826747 2.803471 1.243688 1.454480 0.000000 3.614921 5.124301 4.326542 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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 1.21999 0.76622 1.30558 1.36540 0.97268 0.43705 0.49336 0.18122 0.01854 0.02185 0.01431 1.22100 0.76531 1.23183 1.04383 1.35586 0.40983 0.24182 0.48513 0.01828 0.01971 0.01766 1.22064 0.76715 1.21710 1.03185 1.38562 0.39174 0.22440 0.50175 0.01767 0.01787 0.01988 1.13259 0.85904 0.98642 0.86575 1.34402 0.93579 1.07470 0.38777 0.31011 0.19567 1.17426 0.81394 0.75925 0.35573 0.89277 0.93941 0.82051 -0.11031 -0.18404 0.18527 1.17460 0.81365 0.79753 0.32819 0.93833 0.67888 0.85924 0.00980 0.20609 -0.00891 1.17435 0.81400 0.75431 0.53219 0.92180 0.93248 0.77865 0.06729 0.16340 0.20853 1.17435 0.81401 0.75431 0.53215 0.92257 0.92949 0.78115 0.06748 0.14643 0.22537 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AuxInfo=1/0/N:12,9,10,7,8,5,6,11,1,2,3,4/E:(2,3)(4,5)(9,10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,12.1/rA:17BrBrBrO1C3C3C3C3C3C3CC3HHHHH/rB:;;;;s4s5;s5;s5;s7;s8;s1s2s3s6;s9s10;s7;s8;s9;s10;s12;/rC:;;;;;;;;;;;;;;;;; 0.000000 3.344573 0.000000 3.263678 3.264311 0.000000 3.892060 3.871952 2.964286 0.000000 3.495475 3.511208 4.407914 2.405584 0.000000 2.972013 2.967495 2.963087 1.256070 1.500218 0.000000 4.767931 4.797293 5.405631 2.772695 1.426573 2.473789 0.000000 3.439036 3.451075 5.134570 3.724203 1.422998 2.601947 2.453769 0.000000 5.713781 5.751634 6.748907 4.179204 2.462606 3.788279 1.406647 2.832844 0.000000 4.664563 4.689581 6.534687 4.860130 2.455354 3.871002 2.820352 1.410098 2.447739 0.000000 2.033686 2.035115 2.003926 2.425127 2.691549 1.581331 3.949247 3.168447 5.148659 4.577780 0.000000 5.673931 5.710294 7.236107 5.048177 2.842583 4.338508 2.443665 2.452001 1.415555 1.414066 5.406810 0.000000 5.216964 5.245234 5.295857 2.384904 2.171637 2.618780 1.094369 3.437487 2.181254 3.914569 4.199105 3.442174 0.000000 2.864659 2.852860 4.849840 4.119468 2.195620 2.877084 3.453850 1.091637 3.924224 2.159074 2.851915 3.430948 4.351955 0.000000 6.707097 6.749469 7.565646 4.810163 3.452555 4.644197 2.170410 3.927794 1.094951 3.441757 6.095969 2.182081 2.513797 5.019165 0.000000 5.065689 5.086335 7.225809 5.838578 3.444405 4.765345 3.915343 2.169655 3.440817 1.094992 5.226463 2.178845 5.009543 2.474415 4.348297 0.000000 6.647417 6.687510 8.328496 6.115545 3.938163 5.433728 3.436925 3.443029 2.182331 2.179921 6.481873 1.095585 4.350683 4.329945 2.516618 2.510528 0.000000 0.5555497 0.2606506 0.2570785 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= 133 133 133 133 133 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 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= 3160 NPrTT= 15273 LenC2= 3090 LenP2D= 11022. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 133 RedAO= T EigKep= 1.01D-03 NBF= 133 NBsUse= 133 1.00D-06 EigRej= -1.00D+00 NBFU= 133 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= 132 132 132 132 132 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 1 1 -422.455147768299 -421.969040136505 0.486107631794 -422.477595460780 -0.508555324276 -422.633662295242 -0.156066834461 -422.641884721040 -0.008222425798 -422.649665923811 -0.007781202771 -422.650001767220 -0.000335843409 -422.650060571143 -0.000058803923 -422.650093531385 -0.000032960242 -422.650105106079 -0.000011574694 -422.650107585767 -0.000002479687 -422.650107781045 -0.000000195278 -422.650107791981 -0.000000010936 -422.650107793933 -0.000000001953 -422.650107793943 -0.000000000010 -422.650107793971 -0.000000000028 -422.650107793972 -0.000000000001 -422.650107794 17 3.947048731078e+02 -2.111569447505e+03 7.230028775713e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=40983914. IVT= 73513 IEndB= 73513 NGot= 4160749568 MDV= 4120968640 LenX= 4120968640 LenY= 4120950510 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= 8911 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -9.76660074e-01 -9.89471675e-02 7.31667144e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 35 35 35 8 6 6 6 6 6 6 6 6 1 1 1 1 1 -0.004498196 0.000268662 0.022233603 0.011113381 -0.016127961 -0.005437799 0.013221632 0.018157508 0.003114093 0.019241973 0.001415239 -0.017584429 -0.009264588 -0.005629296 0.018306273 -0.002314772 0.006481685 -0.018436685 0.000783770 0.015018513 0.000719335 0.000241074 -0.014161024 -0.002713571 -0.004357423 0.008302690 0.001182061 -0.004346783 -0.008649827 -0.001306324 -0.003638383 -0.004249017 -0.004955572 -0.012867957 -0.000500132 0.003533088 0.003977989 0.004661817 0.000096907 0.004034616 -0.004603764 -0.001130668 -0.002537635 0.005555202 0.001149844 -0.002591726 -0.005689902 -0.000453825 -0.006196973 -0.000250393 0.001683670 0.022233603 0.008869987 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -422.671907189506 -422.672124142038 -0.000216952532 -422.672125312549 -0.000001170511 -422.672125267339 0.000000045210 -422.672125739546 -0.000000472206 -422.672125918349 -0.000000178803 -422.672125918430 -0.000000000081 -422.672125918705 -0.000000000275 -422.672125918703 0.000000000002 -422.672125918706 -0.000000000004 -422.672125919 10 3.940227034239e+02 -2.087369383374e+03 7.113345831807e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=40983914. IVT= 73513 IEndB= 73513 NGot= 4160749568 MDV= 4120968640 LenX= 4120968640 LenY= 4120950510 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= 8911 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 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 -18.796724 -10.073387 -10.037728 -9.951427 -9.937776 -9.937595 -9.933380 -9.932423 -9.931810 -0.996918 -0.822462 -0.804765 -0.753036 -0.747199 -0.718663 -0.702545 -0.646349 -0.587826 -0.568387 -0.518663 -0.480153 -0.450823 -0.432279 -0.429911 -0.420321 -0.402196 -0.399597 -0.384183 -0.374837 -0.341602 -0.341032 -0.326787 -0.293143 -0.292946 -0.279956 -0.269781 -0.263535 -0.256570 -0.254294 -0.248646 -0.240637 -0.138039 -0.129463 -0.080108 -0.077766 -0.061826 -0.012066 0.023832 0.026054 0.036960 0.057416 0.062426 0.065794 0.072764 0.079548 0.086013 0.091342 0.093706 0.105896 0.115817 0.119158 0.147134 0.158223 0.186113 0.199858 0.209360 0.232784 0.252661 0.266765 0.272650 0.290478 0.300288 0.323595 0.333326 0.341043 0.343470 0.349162 0.353157 0.367139 0.367537 0.377830 0.383347 0.384530 0.394264 0.412390 0.414421 0.424504 0.441301 0.452427 0.453982 0.460773 0.467901 0.483914 0.487982 0.515574 0.526105 0.546344 0.554872 0.566722 0.587977 0.601465 0.637375 0.642871 0.692102 0.729268 0.758175 0.771845 0.844037 0.886422 0.923715 0.943731 0.952379 0.972726 1.028770 1.090725 1.105085 1.154866 1.247510 1.297317 1.469827 1.654543 6.701102 6.708909 6.881814 22.259813 22.449165 22.487908 22.529234 22.567929 22.637273 22.657921 22.747623 41.511569 29.116215 15.962942 15.956106 15.954590 15.954293 15.955988 15.954437 15.955459 15.955589 2.621227 0.847013 1.451709 0.550761 0.587169 1.606226 1.616889 1.467053 1.486780 1.482691 1.301906 1.258681 1.316990 1.529659 1.025476 1.171728 1.627328 1.318693 1.373493 1.191184 1.301826 1.413977 1.369798 0.821526 0.714720 0.879332 0.794588 1.009061 0.932978 1.256247 0.977698 1.941327 1.741796 1.502478 1.389100 1.392799 1.402562 1.768757 0.276180 0.236329 0.287694 0.374575 0.206990 0.325652 0.298252 0.502769 1.507013 0.461662 1.180293 1.667331 1.163169 1.262585 1.353604 1.340676 1.503515 1.308658 1.024873 1.524571 1.258802 1.586045 1.266551 1.716640 1.324809 1.553289 1.354553 1.698971 1.370507 1.561547 1.532728 1.544849 1.486025 1.727146 1.734159 1.430201 1.806076 1.946104 1.280100 1.917721 1.472709 1.161923 1.737588 1.415960 1.552716 1.711842 1.126188 2.167200 1.216822 1.799582 1.368068 2.170979 2.222208 3.100503 2.184180 1.930703 2.764634 2.240248 2.587395 2.299065 2.668906 2.923874 2.960649 2.930385 3.041417 3.010340 3.072141 3.004359 2.614329 2.555653 2.705703 2.732864 2.906711 5.147009 3.159094 3.164356 3.211553 57.400012 57.406116 57.388748 57.405284 57.399520 57.387744 57.396102 57.380348 105.843755 3.940227034239D+02 PT1497.500S 2017-06-13T04:03:01.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Br Br Br O C C C C C C C C H H H H H 0.203790 0.189740 0.204321 -0.091835 0.353211 0.202602 -0.346996 -0.347309 -0.219680 -0.220076 -0.920257 -0.232491 0.251093 0.251337 0.241168 0.241079 0.240301 0.00000 -9.93760 -9.93338 -9.93242 -9.93181 -0.99692 -0.82246 -0.80477 -0.75304 -0.74720 -0.71866 -0.70254 -0.64635 -0.58783 -0.56839 -0.51866 -0.48015 -0.45082 -0.43228 -0.42991 -0.42032 -0.40220 -0.39960 -0.38418 -0.37484 -0.34160 -0.34103 -0.32679 -0.29314 -0.29295 -0.27996 -0.26978 -0.26353 -0.25657 -0.25429 -0.24865 -0.24064 -0.13804 -0.12946 -0.08011 -0.07777 -0.06183 -0.01207 0.02383 0.02605 0.03696 0.05742 0.06243 0.06579 0.07276 0.07955 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-0.00077 -0.18680 -0.06867 0.07107 -0.07794 -0.00971 -0.07834 0.07277 0.01738 -0.03853 -0.00247 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 3 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 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 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 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 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 1.22153 0.76694 1.37712 1.31734 0.93014 0.52991 0.48793 0.17973 0.01529 0.02059 0.01299 1.22156 0.76681 1.37703 1.08727 1.15991 0.53127 0.31074 0.35699 0.01512 0.01702 0.01673 1.22080 0.76359 0.95941 1.29150 1.36943 0.20637 0.43473 0.51502 0.01690 0.01819 0.02065 1.13258 0.85905 0.98283 0.87622 1.31953 1.06708 0.96578 0.40402 0.22057 0.33036 1.17436 0.81394 0.75370 0.44457 0.87128 0.92010 0.81232 -0.10100 -0.22376 0.20489 1.17467 0.81375 0.79369 0.33463 0.90955 0.83511 0.70049 -0.05645 0.00131 0.14703 1.17442 0.81402 0.75765 0.56082 0.92280 0.93752 0.73879 0.04236 0.17447 0.20949 1.17442 0.81395 0.75902 0.55008 0.93809 0.91898 0.74314 0.10270 0.09503 0.21143 1.17441 0.81414 0.75542 0.53388 0.92792 0.91773 0.76309 0.04597 0.06607 0.22674 1.17441 0.81412 0.75660 0.52766 0.91368 0.92895 0.76593 0.00066 0.13381 0.23365 1.17513 0.81349 0.72633 1.11224 0.80393 0.77409 0.72686 0.24190 0.27065 0.26551 1.17446 0.81412 0.76133 0.53483 0.94726 0.90371 0.73739 0.14186 -0.01085 0.21429 0.50971 0.21055 0.51358 0.22148 0.51460 0.24568 0.51467 0.24769 0.51466 0.24613 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Br Br Br O C C C C C C C C H H H H H 0.140508 0.139545 0.183430 -0.158024 0.329581 0.346233 -0.332322 -0.306827 -0.225384 -0.249473 -0.910133 -0.218394 0.279739 0.264949 0.239722 0.237643 0.239205 0.00000 -1.52688310e+00 -5.44376728e-01 1.71698289e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.8809 -1.3837 0.4364 4.1433 -90.2368 -95.5937 -98.8893 -1.4426 0.2404 -0.7945 4.6698 -0.6871 -3.9827 -1.4426 0.2404 -0.7945 -255.3232 55.7517 -19.9769 -90.4973 29.2295 -9.3868 -65.6490 16.1089 -8.6150 7.4630 -3136.8019 -900.7708 -613.8339 187.6862 -53.8572 119.9434 50.3398 -26.6322 37.7588 -699.3917 -704.3907 -249.0529 0.1820 -14.9053 35.3794 0 -422.6721259 3.941E-9 2.802E-5 3.4718635,-0.510821,-2.9610426,-1.0725622,0.1787444,-0.590683 C01 [X(C8H5Br3O1)] -1.5268831 -0.5443767 0.1716983 @ -0.000003922 0.000014762 -0.000003584 0.000026311 0.000007893 0.000005422 -0.000002781 -0.000013793 0.000001228 0.000003798 0.000050204 -0.000002405 0.000120494 0.000001070 0.000023279 -0.000037595 -0.000063257 0.000021532 -0.000067044 -0.000002135 0.000007039 -0.000057983 -0.000007553 -0.000000487 0.000035567 0.000012113 -0.000000940 0.000027804 -0.000022100 -0.000002449 -0.000046696 0.000006070 -0.000040257 -0.000006692 0.000015138 -0.000002532 0.000008755 0.000007132 -0.000001350 0.000015364 -0.000002724 0.000000639 -0.000005889 -0.000003791 0.000002686 -0.000004116 0.000005724 -0.000004329 -0.000005375 -0.000004752 -0.000003492 351.7969999999999 AuxInfo=1/0/N:12,9,10,7,8,5,6,11,1,2,3,4/E:(2,3)(4,5)(9,10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,12.1/rA:17BrBrBrO1C3C3C3C3C3C3CC3HHHHH/rB:;;;;s4s5;s5;s5;s7;s8;s1s2s3s6;s9s10;s7;s8;s9;s10;s12;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000081895 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C8H5Br3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 351.7969999999999 0 1 AuxInfo=1/0/N:12,9,10,7,8,5,6,11,1,2,3,4/E:(2,3)(4,5)(9,10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,12.1/rA:17BrBrBrO1C3C3C3C3C3C3CC3HHHHH/rB:;;;;s4s5;s5;s5;s7;s8;s1s2s3s6;s9s10;s7;s8;s9;s10;s12;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31653.inp" -scrdir="/scratch/" chk=000081895-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 000081895 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 79 79 79 16 12 12 12 12 12 12 12 12 1 1 1 1 1 78.9183361 78.9183361 78.9183361 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 0 0 0 0 0 0 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| 0.000133 0.000045 0.080683 0.022314 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.251794e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 559.3400062077 133 293 133 41 41 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 0 351.7969999999999 AuxInfo=1/0/N:12,9,10,7,8,5,6,11,1,2,3,4/E:(2,3)(4,5)(9,10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,12.1/rA:17BrBrBrO1C3C3C3C3C3C3CC3HHHHH/rB:;;;;s4s5;s5;s5;s7;s8;s1s2s3s6;s9s10;s7;s8;s9;s10;s12;/rC:;;;;;;;;;;;;;;;;; 0.000000 3.344572 0.000000 3.263677 3.264311 0.000000 3.892060 3.871952 2.964286 0.000000 3.495475 3.511208 4.407913 2.405583 0.000000 2.972013 2.967495 2.963087 1.256070 1.500217 0.000000 4.767931 4.797292 5.405631 2.772695 1.426573 2.473789 0.000000 3.439036 3.451074 5.134569 3.724202 1.422998 2.601947 2.453768 0.000000 5.713781 5.751634 6.748906 4.179203 2.462606 3.788278 1.406646 2.832844 0.000000 4.664563 4.689580 6.534686 4.860130 2.455355 3.871002 2.820351 1.410098 2.447739 0.000000 2.033686 2.035115 2.003925 2.425127 2.691548 1.581331 3.949247 3.168446 5.148658 4.577779 0.000000 5.673931 5.710294 7.236106 5.048177 2.842584 4.338508 2.443665 2.452001 1.415555 1.414066 5.406810 0.000000 5.216964 5.245235 5.295857 2.384904 2.171637 2.618780 1.094370 3.437487 2.181254 3.914569 4.199105 3.442175 0.000000 2.864660 2.852860 4.849840 4.119468 2.195620 2.877084 3.453850 1.091637 3.924224 2.159074 2.851915 3.430948 4.351955 0.000000 6.707098 6.749469 7.565646 4.810163 3.452556 4.644197 2.170410 3.927794 1.094952 3.441758 6.095969 2.182081 2.513797 5.019166 0.000000 5.065689 5.086334 7.225808 5.838577 3.444406 4.765345 3.915342 2.169655 3.440817 1.094992 5.226462 2.178844 5.009543 2.474414 4.348298 0.000000 6.647417 6.687510 8.328496 6.115544 3.938163 5.433727 3.436924 3.443029 2.182331 2.179921 6.481872 1.095584 4.350683 4.329945 2.516618 2.510529 0.000000 C8H5Br3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 351.7969999999999 AuxInfo=1/0/N:12,9,10,7,8,5,6,11,1,2,3,4/E:(2,3)(4,5)(9,10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,12.1/rA:17BrBrBrO1C3C3C3C3C3C3CC3HHHHH/rB:;;;;s4s5;s5;s5;s7;s8;s1s2s3s6;s9s10;s7;s8;s9;s10;s12;/rC:;;;;;;;;;;;;;;;;; 0.5555499 0.2606507 0.2570785 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= 3160 NPrTT= 15273 LenC2= 3090 LenP2D= 11022. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 133 RedAO= T EigKep= 1.01D-03 NBF= 133 NBsUse= 133 1.00D-06 EigRej= -1.00D+00 NBFU= 133 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= 132 132 132 132 132 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 1 1 -422.488075518024 -421.869339861748 0.618735656276 -422.454505996928 -0.585166135181 -422.626496003309 -0.171990006380 -422.647945973477 -0.021449970168 -422.669263927413 -0.021317953935 -422.671869967385 -0.002606039973 -422.672120874350 -0.000250906965 -422.672163969151 -0.000043094801 -422.672166434106 -0.000002464955 -422.672166691900 -0.000000257794 -422.672166706014 -0.000000014114 -422.672166711051 -0.000000005037 -422.672166711463 -0.000000000412 -422.672166711557 -0.000000000094 -422.672166711570 -0.000000000013 -422.672166711568 0.000000000002 -422.672166712 17 3.940225152421e+02 -2.087368885109e+03 7.113341969477e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=40983860. IVT= 73459 IEndB= 73459 NGot= 939524096 MDV= 899743222 LenX= 899743222 LenY= 899725092 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= 8911 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= 939523789 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=40915755. 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= 8911 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. 51 vectors produced by pass 0 Test12= 6.99D-15 1.85D-09 XBig12= 4.12D+02 1.23D+01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 6.99D-15 1.85D-09 XBig12= 1.37D+02 2.08D+00. 51 vectors produced by pass 2 Test12= 6.99D-15 1.85D-09 XBig12= 5.84D-01 1.42D-01. 51 vectors produced by pass 3 Test12= 6.99D-15 1.85D-09 XBig12= 6.72D-04 3.39D-03. 45 vectors produced by pass 4 Test12= 6.99D-15 1.85D-09 XBig12= 3.17D-07 8.01D-05. 12 vectors produced by pass 5 Test12= 6.99D-15 1.85D-09 XBig12= 2.46D-11 8.12D-07. 3 vectors produced by pass 6 Test12= 6.99D-15 1.85D-09 XBig12= 1.96D-15 6.43D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 264 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 141.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 185.291 13.164 136.624 -0.676 -0.189 101.813 323.558 54.912 323.359 -2.514 -1.425 191.666 (Enter /mnt/data/applications/G09/g09/l716.exe) PT657.100S 2017-06-13T04:06:08.000+02:00 -18.79673 -10.07339 -10.03773 -9.95143 -9.93779 -9.93761 -9.93339 -9.93244 -9.93182 -0.99692 -0.82247 -0.80478 -0.75304 -0.74720 -0.71867 -0.70255 -0.64635 -0.58783 -0.56839 -0.51867 -0.48016 -0.45083 -0.43228 -0.42991 -0.42032 -0.40220 -0.39960 -0.38419 -0.37484 -0.34161 -0.34104 -0.32679 -0.29315 -0.29295 -0.27996 -0.26979 -0.26354 -0.25657 -0.25429 -0.24865 -0.24064 -0.13804 -0.12947 -0.08011 -0.07777 -0.06183 -0.01207 0.02382 0.02602 0.03690 0.05740 0.06236 0.06576 0.07274 0.07953 0.08601 0.09134 0.09370 0.10589 0.11581 0.11915 0.14713 0.15822 0.18610 0.19987 0.20935 0.23277 0.25265 0.26674 0.27253 0.29048 0.30030 0.32361 0.33332 0.34102 0.34348 0.34915 0.35316 0.36714 0.36753 0.37782 0.38325 0.38451 0.39425 0.41238 0.41443 0.42449 0.44131 0.45243 0.45398 0.46076 0.46791 0.48392 0.48799 0.51559 0.52610 0.54635 0.55487 0.56673 0.58798 0.60147 0.63741 0.64291 0.69212 0.72928 0.75816 0.77184 0.84403 0.88642 0.92372 0.94372 0.95231 0.97272 1.02877 1.09073 1.10503 1.15486 1.24749 1.29731 1.46983 1.65456 6.70108 6.70891 6.88178 22.25980 22.44916 22.48790 22.52922 22.56792 22.63727 22.65791 22.74761 41.51157 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Br Br Br O C C C C C C C C H H H H H 0.140455 0.139571 0.183385 -0.158042 0.329643 0.346240 -0.332323 -0.306867 -0.225410 -0.249503 -0.910086 -0.218368 0.279728 0.264969 0.239737 0.237661 0.239209 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 Br O C C C C C C C C 0.140455 0.139571 0.183385 -0.158042 0.329643 0.346240 -0.052595 -0.041898 0.014327 -0.011842 -0.910086 0.020841 0.00000 -1.49392201e+00 -6.52228703e-01 2.15194874e-02 1.85291216e+02 1.31642465e+01 1.36624060e+02 -6.76180299e-01 -1.89152980e-01 1.01812551e+02 -0.0007 -0.0005 -0.0003 5.1894 6.7741 8.3717 20.8552 62.3491 85.0918 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 20.8141 62.3175 85.0907 106.4898 142.8888 154.2380 176.6523 177.9473 187.3388 235.6488 350.1053 400.5672 427.5366 466.9117 537.5057 605.2625 613.3842 686.2991 690.1659 712.5078 757.2906 807.8997 855.2628 953.5730 961.5674 989.9585 995.1566 1012.6220 1031.6100 1094.7179 1177.7505 1196.0307 1213.8277 1324.9748 1388.6124 1436.3845 1477.3651 1565.1688 1591.8647 1609.9014 3135.5516 3148.1522 3161.0626 3172.4349 3187.5005 8.7078 5.6196 16.2522 10.1132 15.6124 17.8213 17.0124 7.2715 9.6503 15.4490 11.3898 2.8155 3.9694 8.9542 8.4392 9.4629 6.4475 9.1203 2.1068 2.3571 9.0906 2.6429 1.2478 1.4250 8.6217 6.1855 1.3908 1.3454 2.1307 1.5890 1.0603 1.3277 2.7812 1.3167 8.2800 2.3096 2.1243 8.2903 6.9785 6.3403 1.0859 1.0897 1.0944 1.0982 1.0962 0.0022 0.0129 0.0693 0.0676 0.1878 0.2498 0.3128 0.1357 0.1995 0.5055 0.8226 0.2662 0.4275 1.1501 1.4365 2.0425 1.4292 2.5310 0.5913 0.7050 3.0716 1.0164 0.5378 0.7634 4.6968 3.5715 0.8115 0.8128 1.3360 1.1219 0.8665 1.1190 2.4143 1.3619 9.4068 2.8075 2.7317 11.9658 10.4189 9.6819 6.2904 6.3631 6.4431 6.5123 6.5620 1.4491 0.4949 0.7085 0.7804 0.0969 0.2361 0.7162 0.1587 1.2806 4.5478 6.8119 0.0015 4.9036 5.9754 146.7654 122.8040 2.1717 90.7986 56.8692 2.9729 14.1616 69.9594 0.3245 4.6414 43.6085 3.6740 0.8706 0.2530 2.6579 7.5686 2.4058 99.0109 105.6518 2.2136 3.8093 22.6630 0.5127 102.7066 33.2092 14.9626 0.3962 10.4737 11.5828 20.4750 4.0563 35 35 35 8 6 6 6 6 6 6 6 6 1 1 1 1 1 -0.11 0.02 -0.04 0.11 -0.02 -0.03 0.00 0.00 0.07 0.00 -0.01 -0.38 0.00 0.00 -0.03 0.00 0.00 -0.17 0.00 0.00 0.19 0.00 0.00 -0.11 0.00 0.01 0.34 0.00 0.00 0.03 0.00 0.00 -0.04 0.00 0.01 0.26 0.01 0.00 0.24 0.00 0.00 -0.30 0.01 0.01 0.52 0.00 0.00 -0.04 0.00 0.01 0.38 -0.03 0.06 0.03 0.02 -0.06 0.03 0.00 0.00 -0.08 0.00 0.01 0.24 0.00 0.00 0.01 0.00 0.00 0.07 0.00 0.00 0.23 0.00 0.00 -0.23 0.00 -0.01 0.18 0.00 -0.01 -0.29 0.00 0.00 -0.01 0.00 -0.01 -0.09 0.00 0.00 0.42 0.00 0.00 -0.36 0.00 -0.01 0.35 0.01 -0.01 -0.49 0.00 -0.01 -0.14 -0.14 0.16 0.07 -0.13 0.16 -0.08 0.14 -0.18 0.01 0.03 0.06 -0.01 0.08 -0.03 -0.01 0.05 0.06 -0.01 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