Gaussian 09 GINC-KIMIK2105 CBGUSER 000123427 EM64L-G09RevD.01 26-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 287.8923999999999 0 1 AuxInfo=1/0/N:12,10,8,9,11,6,7,5,1,2,4,3/E:(3,4)(6,7)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1/rA:18BrBrOO1C3C3C3C3C3C3C3CHHHHHH/rB:;;;s3;s1s5;s2s5;s6;s7;s8s9;s3s4;s11;s8;s9;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8141.inp" -scrdir="/scratch/" chk=000123427.chk nprocshared=8 mem=21GB #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 000123427 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 79 79 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 78.9183361 78.9183361 15.9949146 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 1.0078250 3 3 0 0 0 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 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 1 2 3 3 4 5 5 6 7 8 8 9 9 10 11 12 12 12 6 7 5 11 11 6 7 8 9 10 13 10 14 15 12 16 17 18 1.8959 1.8962 1.3655 1.4028 1.224 1.3948 1.3949 1.3949 1.3948 1.395 1.087 1.3949 1.0871 1.0861 1.4999 1.0928 1.0936 1.0927 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 3 3 6 1 1 5 2 2 5 6 6 10 7 7 10 8 8 9 3 3 4 11 11 11 16 16 17 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 11 6 7 7 5 8 8 5 9 9 10 13 13 10 14 14 9 15 15 4 12 12 16 17 18 17 18 18 113.9468 119.9732 120.0199 120.0069 121.3932 118.6091 119.9977 121.3146 118.6859 119.9995 119.9929 121.0484 118.9587 119.9976 121.0426 118.9598 120.0054 119.9994 119.9952 125.9221 109.8637 124.2141 109.7289 109.374 109.7215 108.6333 110.6764 108.6773 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 5 5 3 3 7 7 3 3 6 6 1 1 5 5 2 2 5 5 6 6 13 13 7 7 14 14 3 3 3 4 4 4 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 11 11 5 5 11 11 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 12 12 6 7 4 12 1 8 1 8 2 9 2 9 10 13 10 13 10 14 10 14 9 15 9 15 8 15 8 15 16 17 18 16 17 18 -90.0056 90.0563 -0.1137 -179.9967 0.0978 -179.9549 -179.9641 -0.0169 0.0413 179.9517 -179.8967 0.0137 179.9506 -0.0327 0.0019 -179.9814 179.9173 -0.0726 0.0046 -179.9853 0.0163 179.9974 180.0 -0.0189 -0.0195 179.9994 179.9705 -0.0106 -60.5977 -179.6703 61.2079 119.5169 0.4444 -118.6775 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 90 108 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 18 18 18 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= 3403 NPrTT= 16893 LenC2= 3281 LenP2D= 11696. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 134 RedAO= T EigKep= 6.33D-04 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 90 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00767 0.01650 0.02130 0.02145 0.02154 0.02156 0.02156 0.02156 0.02157 0.02158 0.02161 0.02279 0.04164 0.07014 0.07436 0.13151 0.15796 0.16000 0.16000 0.16028 0.16601 0.17087 0.18446 0.19086 0.21927 0.23492 0.24413 0.24937 0.24966 0.25000 0.25551 0.26620 0.31172 0.34291 0.34516 0.34532 0.34762 0.35157 0.35241 0.35381 0.42482 0.42643 0.46468 0.46482 0.46557 0.48320 0.51983 0.89234 RFO step: Lambda=-1.28728654D-06. 1 2 3 0.00140088 0.00000114 0.00000000 0.00000777 0.00000774 0.00000774 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 3.68755 3.68758 2.66965 2.71925 2.34165 2.67494 2.67495 2.66269 2.66269 2.66900 2.06559 2.66900 2.06559 2.06788 2.84640 2.08570 2.07653 2.08585 2.06715 2.10545 2.10543 2.07003 2.08404 2.08535 2.11379 2.08407 2.08531 2.11380 2.08122 2.09388 2.10809 2.08120 2.09389 2.10809 2.10632 2.08844 2.08843 2.13889 1.89713 2.24716 1.91637 1.91678 1.91589 1.92140 1.87212 1.92083 -1.60793 1.60705 0.00018 -3.14049 0.06855 -3.07027 3.13822 -0.00060 -0.06859 3.07027 -3.13827 0.00060 -3.13889 0.00365 -0.00007 -3.14072 3.13893 -0.00358 0.00007 3.14074 0.00076 3.14158 3.14140 -0.00096 -0.00076 -3.14159 -3.14142 0.00094 -1.02249 -3.13759 1.03151 2.12010 0.00500 -2.10909 -0.00001 -0.00002 -0.00023 0.00055 -0.00043 0.00012 0.00012 0.00006 0.00006 0.00008 0.00003 0.00008 0.00003 -0.00001 0.00007 -0.00001 0.00007 -0.00002 0.00011 -0.00001 -0.00001 0.00003 0.00009 -0.00005 -0.00004 0.00009 -0.00004 -0.00004 0.00005 0.00003 -0.00008 0.00005 0.00003 -0.00008 -0.00004 0.00002 0.00002 -0.00001 -0.00003 0.00004 0.00003 -0.00004 0.00002 -0.00004 0.00006 -0.00003 0.00001 -0.00001 0.00001 -0.00002 -0.00003 -0.00003 -0.00001 -0.00001 0.00004 0.00003 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00004 0.00001 0.00006 -0.00007 -0.00001 0.00004 0.00002 0.00002 -0.00068 0.00211 -0.00073 0.00028 0.00027 0.00009 0.00009 0.00000 0.00000 -0.00001 0.00000 -0.00010 -0.00015 0.00002 -0.00019 0.00000 -0.00051 0.00009 0.00011 -0.00010 0.00053 -0.00045 -0.00008 0.00052 -0.00045 -0.00008 0.00026 0.00022 -0.00048 0.00026 0.00022 -0.00047 -0.00026 0.00013 0.00013 0.00007 -0.00028 0.00032 0.00016 -0.00001 0.00015 -0.00052 0.00069 -0.00046 0.00066 -0.00077 0.00025 -0.00042 -0.00226 -0.00141 -0.00086 -0.00001 0.00231 0.00144 0.00091 0.00004 0.00042 0.00047 -0.00043 -0.00038 -0.00050 -0.00050 0.00037 0.00037 0.00084 -0.00024 0.00079 -0.00029 -0.00082 0.00026 -0.00081 0.00027 -0.00032 0.00022 0.00070 -0.00109 -0.00054 -0.00007 -0.00014 -0.00014 -0.00015 0.00047 -0.00012 0.00002 0.00001 0.00001 0.00001 0.00018 0.00011 0.00019 0.00011 0.00004 0.00018 -0.00010 0.00044 -0.00010 0.00053 -0.00005 -0.00003 0.00008 -0.00015 0.00016 0.00000 -0.00016 0.00017 0.00000 -0.00004 0.00011 -0.00007 -0.00003 0.00010 -0.00007 0.00000 0.00000 0.00000 -0.00022 -0.00025 0.00047 0.00010 -0.00042 0.00012 -0.00006 0.00031 -0.00003 -0.00004 -0.00013 0.00000 0.00000 0.00031 -0.00058 0.00039 -0.00050 -0.00030 0.00056 -0.00038 0.00048 -0.00028 -0.00028 0.00061 0.00061 0.00029 0.00022 -0.00057 -0.00063 -0.00070 0.00071 -0.00070 0.00071 0.00068 -0.00073 0.00074 -0.00067 -0.00059 -0.00030 -0.00008 -0.00059 -0.00030 -0.00008 -0.00012 -0.00013 -0.00083 0.00258 -0.00086 0.00029 0.00029 0.00011 0.00010 0.00018 0.00011 0.00018 0.00011 -0.00005 0.00003 -0.00008 0.00025 -0.00010 0.00002 0.00004 0.00008 -0.00003 0.00038 -0.00030 -0.00008 0.00036 -0.00028 -0.00008 0.00022 0.00033 -0.00055 0.00022 0.00032 -0.00054 -0.00026 0.00013 0.00013 -0.00019 -0.00056 0.00075 0.00026 -0.00043 0.00027 -0.00058 0.00100 -0.00049 0.00061 -0.00090 0.00026 -0.00044 -0.00195 -0.00199 -0.00046 -0.00051 0.00201 0.00199 0.00052 0.00051 0.00014 0.00019 0.00018 0.00024 -0.00021 -0.00028 -0.00019 -0.00026 0.00015 0.00048 0.00009 0.00042 -0.00014 -0.00047 -0.00007 -0.00040 -0.00092 -0.00009 0.00062 -0.00167 -0.00084 -0.00014 3.68743 3.68746 2.66882 2.72183 2.34080 2.67523 2.67523 2.66279 2.66279 2.66918 2.06569 2.66918 2.06569 2.06783 2.84643 2.08563 2.07678 2.08575 2.06717 2.10548 2.10551 2.07001 2.08442 2.08505 2.11371 2.08443 2.08503 2.11372 2.08144 2.09421 2.10754 2.08143 2.09421 2.10754 2.10606 2.08856 2.08856 2.13871 1.89657 2.24791 1.91663 1.91635 1.91616 1.92082 1.87312 1.92035 -1.60731 1.60615 0.00044 -3.14093 0.06660 -3.07226 3.13776 -0.00110 -0.06658 3.07227 -3.13774 0.00111 -3.13875 0.00384 0.00011 -3.14048 3.13872 -0.00386 -0.00012 3.14048 0.00090 -3.14113 3.14149 -0.00054 -0.00090 3.14113 -3.14149 0.00054 -1.02341 -3.13767 1.03212 2.11843 0.00416 -2.10923 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000550 0.000093 0.005301 0.001401 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.369379e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 2 3 3 4 5 5 6 7 8 8 9 9 10 11 12 12 12 6 7 5 11 11 6 7 8 9 10 13 10 14 15 12 16 17 18 1.9514 1.9514 1.4127 1.439 1.2391 1.4155 1.4155 1.409 1.409 1.4124 1.0931 1.4124 1.0931 1.0943 1.5062 1.1037 1.0989 1.1038 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0005|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 3 3 6 1 1 5 2 2 5 6 6 10 7 7 10 8 8 9 3 3 4 11 11 11 16 16 17 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 11 6 7 7 5 8 8 5 9 9 10 13 13 10 14 14 9 15 15 4 12 12 16 17 18 17 18 18 118.4388 120.6331 120.6325 118.6042 119.4066 119.4818 121.1114 119.4084 119.4795 121.112 119.245 119.9703 120.7847 119.2442 119.9712 120.7845 120.6832 119.6585 119.6582 122.5496 108.6976 128.7527 109.8001 109.8235 109.7724 110.0881 107.2644 110.0556 -DE/DX = 0.0001|-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 = 0.0001|-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 = -0.0001|-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 = 0.0001|-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 11 11 5 5 3 3 7 7 3 3 6 6 1 1 5 5 2 2 5 5 6 6 13 13 7 7 14 14 3 3 3 4 4 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 11 5 5 11 11 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 12 6 7 4 12 1 8 1 8 2 9 2 9 10 13 10 13 10 14 10 14 9 15 9 15 8 15 8 15 16 17 18 16 17 -92.1274 92.0772 0.0105 -179.9368 3.9276 -175.9136 179.807 -0.0342 -3.93 175.9136 -179.8094 0.0341 -179.845 0.2091 -0.0039 -179.9498 179.8475 -0.2054 0.0041 179.9512 0.0433 -180.0005 179.9887 -0.055 -0.0434 180.0004 -179.99 0.0537 -58.5842 -179.7706 59.1009 121.4727 0.2863 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 287.8923999999999 AuxInfo=1/0/N:12,10,8,9,11,6,7,5,1,2,4,3/E:(3,4)(6,7)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1/rA:18BrBrOO1C3C3C3C3C3C3C3CHHHHHH/rB:;;;s3;s1s5;s2s5;s6;s7;s8s9;s3s4;s11;s8;s9;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;; 0.000000 5.743900 0.000000 3.095435 3.094715 0.000000 3.867584 3.868004 2.341103 0.000000 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29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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|18 H 1S|2S 1.21338 0.79605 1.29727 1.01496 1.35682 0.44973 0.22615 0.52767 0.02106 0.01911 0.01939 1.21338 0.79600 1.29719 1.01517 1.35662 0.44978 0.22632 0.52756 0.02111 0.01912 0.01938 1.13230 0.85931 0.94699 0.89651 1.00439 1.29609 1.16498 0.13899 0.46284 0.34386 1.13252 0.85914 0.97908 0.84843 1.31225 1.00117 1.07338 0.40311 0.35992 0.21016 1.17426 0.81390 0.76862 0.23780 0.79001 0.94542 0.86181 0.00244 -0.37284 0.13765 1.17440 0.81392 0.74086 0.71420 0.91752 0.81832 0.84568 0.12810 -0.05459 0.27069 1.17440 0.81392 0.74085 0.71439 0.91763 0.81809 0.84567 0.12827 -0.05427 0.27044 1.17436 0.81407 0.75664 0.50327 0.89709 0.95362 0.78217 0.00295 0.10919 0.19586 1.17435 0.81407 0.75663 0.50336 0.89715 0.95361 0.78226 0.00346 0.10868 0.19587 1.17438 0.81413 0.75803 0.51240 0.93725 0.91286 0.77622 0.16626 -0.04780 0.22953 1.17465 0.81401 0.81383 0.22044 0.89044 0.71688 0.83472 0.06966 0.14700 0.07161 1.17413 0.81430 0.72815 0.71643 0.86489 0.94690 0.95390 0.14075 0.20809 0.21053 0.51492 0.22742 0.51490 0.22750 0.51718 0.23461 0.50662 0.23643 0.50762 0.24054 0.50662 0.23625 -0.9801 -0.0026 -0.8645 1.3069 -69.9296 -84.8741 -95.2425 0.0030 -5.4962 -0.0037 13.4191 -1.5254 -11.8937 0.0030 -5.4962 -0.0037 -6.6536 -0.0152 18.2606 -2.9799 -0.0031 11.3777 -8.5116 -0.0091 8.0799 -0.0175 -1375.7968 -1711.3367 -278.7222 0.0854 -27.6766 0.1900 -0.0187 7.0526 0.0744 -528.6120 -332.6492 -352.2031 -0.0162 -10.9407 -0.0297 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 287.8923999999999 AuxInfo=1/0/N:12,10,8,9,11,6,7,5,1,2,4,3/E:(3,4)(6,7)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1/rA:18BrBrOO1C3C3C3C3C3C3C3CHHHHHH/rB:;;;s3;s1s5;s2s5;s6;s7;s8s9;s3s4;s11;s8;s9;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;; 0.000000 5.817786 0.000000 3.132726 3.132774 0.000000 3.936238 3.934998 2.350494 0.000000 2.919595 2.919637 1.412720 2.785457 0.000000 1.951370 4.239151 2.457101 3.483371 1.415516 0.000000 4.239120 1.951386 2.457097 3.482783 1.415520 2.434326 0.000000 2.915405 4.772874 3.749321 4.560366 2.459716 1.409034 2.821493 0.000000 4.772873 2.915386 3.749324 4.559919 2.459727 2.821508 1.409035 2.454678 0.000000 4.236853 4.236842 4.241465 5.004426 2.830516 2.434062 2.434054 1.412372 1.412374 0.000000 3.668374 3.667515 1.438964 1.239150 2.450014 3.338721 3.338312 4.616623 4.616330 5.129115 0.000000 4.536695 4.534136 2.393543 2.478093 3.722291 4.595889 4.594814 5.951459 5.950626 6.516169 1.506249 0.000000 3.010809 5.865916 4.626613 5.328245 3.446396 2.172312 3.914535 1.093061 3.447917 2.184001 5.429765 6.721101 0.000000 5.865915 3.010780 4.626619 5.327576 3.446411 3.914550 2.172322 3.447915 1.093061 2.184001 5.429329 6.719797 4.356310 0.000000 5.088237 5.088216 5.335559 6.001819 3.924793 3.425683 3.425676 2.172965 2.172964 1.094276 6.201025 7.603553 2.513324 2.513318 0.000000 4.159214 5.252041 2.634928 3.180132 3.981711 4.616441 5.061107 6.022400 6.372488 6.769152 2.147844 1.103706 6.678184 7.231812 7.855038 0.000000 5.224401 5.226285 3.349764 2.655415 4.569380 5.385582 5.386335 6.707626 6.708239 7.271822 2.144497 1.098854 7.442066 7.443053 8.339400 1.805204 0.000000 5.259070 4.154552 2.638682 3.176885 3.983892 5.065117 4.615688 6.375600 6.021720 6.770276 2.147551 1.103786 7.235805 6.676155 7.855954 1.777532 1.804912 0.000000 0.7434876 0.3399017 0.2489858 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= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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= 3403 NPrTT= 16893 LenC2= 3262 LenP2D= 11600. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 134 RedAO= T EigKep= 6.97D-04 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 18 MxSgA2= 18. 1 Closed 1 1 1 -484.808961388601 -484.723838120370 0.085123268231 -484.959201314533 -0.235363194163 -484.969761519009 -0.010560204476 -485.005513214610 -0.035751695601 -485.052567004341 -0.047053789731 -485.053279080846 -0.000712076505 -485.053407847019 -0.000128766173 -485.053419327832 -0.000011480812 -485.053420452602 -0.000001124771 -485.053420571195 -0.000000118592 -485.053420584962 -0.000000013768 -485.053420587214 -0.000000002252 -485.053420587402 -0.000000000188 -485.053420587415 -0.000000000013 -485.053420587409 0.000000000006 -485.053420587 16 4.657712247698e+02 -2.362452570725e+03 7.913377189146e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214985. IVT= 74330 IEndB= 74330 NGot= 2818572288 MDV= 2777587424 LenX= 2777587424 LenY= 2777569027 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -3.85609719e-01 -1.00336215e-03 -3.40123924e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 35 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 0.011659863 -0.016599387 -0.003275898 0.011503782 0.016556624 -0.003185411 0.021618102 -0.000000263 -0.011500583 -0.018981998 -0.000059362 0.023736563 -0.017951465 -0.000057001 -0.000319681 -0.012464698 0.000556826 0.002534338 -0.012162991 -0.000597796 0.002307730 -0.009292229 -0.009934483 0.002077084 -0.009294812 0.010159693 0.002090904 -0.005445933 -0.000098858 0.001623150 0.038806529 0.000189333 -0.009440003 0.001898691 -0.000318676 0.003426712 0.000074012 -0.005380061 -0.000025404 0.000086702 0.005353393 -0.000014965 -0.005048433 -0.000006869 0.001562376 0.001627265 -0.002858000 -0.007743960 0.001712922 0.000045167 0.003842975 0.001654690 0.003049720 -0.007695929 0.038806529 0.009880537 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -485.063510750034 -485.063698200796 -0.000187450762 -485.063689445933 0.000008754863 -485.063700605672 -0.000011159739 -485.063700781456 -0.000000175784 -485.063700909801 -0.000000128345 -485.063700911599 -0.000000001798 -485.063700912007 -0.000000000408 -485.063700912047 -0.000000000040 -485.063700912047 0.000000000000 -485.063700912 10 4.650948258376e+02 -2.336313977765e+03 7.787509000897e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214985. IVT= 74330 IEndB= 74330 NGot= 2818572288 MDV= 2777587424 LenX= 2777587424 LenY= 2777569027 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.826236 -18.781376 -10.050290 -10.002179 -9.984725 -9.984703 -9.939775 -9.939738 -9.938654 -9.919054 -1.029966 -0.960826 -0.825633 -0.783273 -0.753710 -0.721098 -0.685764 -0.684061 -0.595564 -0.572048 -0.540343 -0.469173 -0.462975 -0.451144 -0.427612 -0.420850 -0.413138 -0.400446 -0.380005 -0.376191 -0.358187 -0.352745 -0.339894 -0.338422 -0.309521 -0.284206 -0.278979 -0.269504 -0.262586 -0.252403 -0.234552 -0.232203 -0.078036 -0.068907 -0.067370 -0.062975 -0.041751 0.025396 0.040246 0.045133 0.048919 0.055527 0.060228 0.064485 0.084449 0.105497 0.124046 0.128471 0.129162 0.144842 0.167024 0.168081 0.174543 0.196173 0.206516 0.225162 0.230716 0.245190 0.264949 0.274869 0.279055 0.304854 0.305640 0.338726 0.339945 0.341193 0.341627 0.362540 0.363468 0.365328 0.366332 0.384304 0.386783 0.393437 0.406806 0.414740 0.433052 0.434079 0.466583 0.475127 0.475847 0.489960 0.517156 0.535743 0.540408 0.580460 0.598405 0.637449 0.654791 0.685907 0.688538 0.735863 0.746368 0.761683 0.826857 0.853966 0.873863 0.894096 0.926677 0.933081 0.978936 0.995568 1.041079 1.052200 1.061815 1.097923 1.115488 1.206261 1.276419 1.399952 1.629046 1.739891 7.177746 8.258915 22.246843 22.350284 22.503709 22.532271 22.600490 22.620462 22.621089 22.747151 41.504970 41.533243 29.114864 29.116586 15.958482 15.955961 15.955421 15.957433 15.955338 15.954600 15.955931 15.954668 2.495203 2.798871 1.430171 0.826337 0.874134 1.570071 1.431603 1.578793 1.727108 1.461283 1.618950 1.244865 1.363115 1.557870 1.935814 1.242189 1.295895 1.125530 1.469159 1.225789 1.309960 1.401157 1.405834 1.846655 0.867757 2.229404 0.902886 0.777768 0.947461 2.061571 1.601558 1.043367 1.489172 1.466554 1.583687 2.221736 1.409391 0.600607 0.485166 0.280301 0.475079 0.454649 0.217229 1.729398 2.182310 1.338016 1.276897 1.101060 1.137888 1.555159 1.153306 1.017033 2.349506 0.924324 1.383431 1.329816 1.222328 1.286554 1.528344 1.292838 1.318298 1.531534 1.268132 1.514191 1.452054 1.841141 1.846078 1.513403 1.746598 1.818869 2.062608 1.366256 1.487010 2.118311 1.737389 1.570106 1.830777 1.267570 1.768258 1.963721 1.075033 2.477192 2.368456 2.084321 2.180753 3.318105 1.768145 2.459628 1.827132 2.771045 2.235872 2.381087 2.300451 2.049924 2.592932 2.933343 2.772738 2.895217 2.865951 2.893701 2.878166 2.931246 3.000777 2.544081 2.792371 2.705383 2.757565 2.583031 2.835336 2.833253 5.152868 5.412467 3.287611 3.589878 57.397297 57.405289 57.404962 57.395070 57.387580 57.384840 57.391745 57.381205 105.844342 105.844122 4.650948258376D+02 PT539.600S 2017-08-26T18:28:54.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Br Br O O C C C C C C C C H H H H H H 0.058410 0.058380 -0.246260 -0.179145 0.640930 -0.369110 -0.369395 -0.189212 -0.189440 -0.233245 0.246765 -0.758072 0.257660 0.257601 0.248208 0.256947 0.251845 0.257131 0.00000 -9.98470 -9.93978 -9.93974 -9.93865 -9.91905 -1.02997 -0.96083 -0.82563 -0.78327 -0.75371 -0.72110 -0.68576 -0.68406 -0.59556 -0.57205 -0.54034 -0.46917 -0.46298 -0.45114 -0.42761 -0.42085 -0.41314 -0.40045 -0.38000 -0.37619 -0.35819 -0.35275 -0.33989 -0.33842 -0.30952 -0.28421 -0.27898 -0.26950 -0.26259 -0.25240 -0.23455 -0.23220 -0.07804 -0.06891 -0.06737 -0.06298 -0.04175 0.02540 0.04025 0.04513 0.04892 0.05553 0.06023 0.06449 0.08445 0.10550 0.12405 0.12847 0.12916 0.14484 0.16702 0.16808 0.17454 0.19617 0.20652 0.22516 0.23072 0.24519 0.26495 0.27487 0.27905 0.30485 0.30564 0.33873 0.33995 0.34119 0.34163 0.36254 0.36347 0.36533 0.36633 0.38430 0.38678 0.39344 0.40681 0.41474 0.43305 0.43408 0.46658 0.47513 0.47585 0.48996 0.51716 0.53574 0.54041 0.58046 0.59840 0.63745 0.65479 0.68591 0.68854 0.73586 0.74637 0.76168 0.82686 0.85397 0.87386 0.89410 0.92668 0.93308 0.97894 0.99557 1.04108 1.05220 1.06182 1.09792 1.11549 1.20626 1.27642 1.39995 1.62905 1.73989 7.17775 8.25891 22.24684 22.35028 22.50371 22.53227 22.60049 22.62046 22.62109 22.74715 41.50497 41.53324 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 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57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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|18 H 1S|2S 1.21488 0.78841 1.27977 1.01801 1.35737 0.44963 0.24673 0.54044 0.02160 0.01829 0.02019 1.21488 0.78841 1.27966 1.01807 1.35743 0.44958 0.24679 0.54048 0.02162 0.01828 0.02019 1.13237 0.85928 0.94790 0.90844 0.97179 1.29198 1.16611 0.16122 0.47204 0.37165 1.13256 0.85911 0.98120 0.85524 1.30143 1.00171 1.06841 0.40847 0.36329 0.21458 1.17437 0.81397 0.76685 0.28580 0.77147 0.92816 0.85037 0.00362 -0.35647 0.14910 1.17450 0.81394 0.74330 0.71796 0.90478 0.79600 0.83348 0.10411 -0.02399 0.27121 1.17450 0.81394 0.74331 0.71791 0.90474 0.79601 0.83350 0.10406 -0.02402 0.27122 1.17439 0.81410 0.75678 0.51877 0.89158 0.94796 0.77563 0.00750 0.09817 0.21066 1.17439 0.81410 0.75678 0.51878 0.89157 0.94796 0.77563 0.00745 0.09821 0.21068 1.17441 0.81416 0.75775 0.52542 0.93728 0.90163 0.76654 0.16419 -0.04794 0.23499 1.17475 0.81400 0.81684 0.23968 0.86572 0.70613 0.83105 0.07299 0.15097 0.06099 1.17416 0.81432 0.72734 0.72183 0.86408 0.94436 0.94186 0.14096 0.21007 0.20406 0.51104 0.23221 0.51104 0.23221 0.51315 0.24220 0.50144 0.23661 0.50486 0.24430 0.50139 0.23663 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Br Br O O C C C C C C C C H H H H H H 0.044682 0.044623 -0.282792 -0.185987 0.612760 -0.335296 -0.335178 -0.195546 -0.195565 -0.228445 0.266880 -0.743044 0.256746 0.256745 0.244644 0.261947 0.250847 0.261980 0.00000 -3.79773273e-01 9.66078031e-04 -4.39506413e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9653 0.0025 -1.1171 1.4764 -67.7197 -85.7440 -95.9650 0.0085 -6.0056 0.0016 15.4232 -2.6011 -12.8221 0.0085 -6.0056 0.0016 -6.2090 0.1529 1.4118 -4.2988 0.0627 1.9462 -8.7468 0.0439 3.2008 -0.0035 -1440.9546 -1766.2699 -266.6240 -0.1324 -40.8405 -0.1502 -0.2092 -6.8761 -0.2225 -551.9761 -355.8693 -360.4553 -0.0963 -12.3756 -0.1118 0 -485.0637009 8.028E-9 1.828E-4 11.4667866,-1.9338657,-9.5329209,0.0063437,-4.4649907,0.0011644 C01 [X(C8H6Br2O2)] -0.3797733 0.0009661 -0.4395064 @ -0.000041512 -0.000005721 -0.000007197 -0.000040349 0.000004121 -0.000009530 -0.000599698 -0.000016504 -0.000206956 0.000078319 -0.000029120 -0.000422203 0.000203579 0.000002031 -0.000175443 0.000095587 -0.000136870 -0.000014693 0.000091394 0.000137832 -0.000009387 0.000102746 -0.000029374 -0.000007749 0.000104326 0.000025951 -0.000010016 -0.000208207 0.000000566 0.000025344 0.000298343 0.000073219 0.000889554 -0.000093724 -0.000012300 -0.000302045 -0.000064892 -0.000001746 0.000009727 -0.000064002 0.000002308 0.000010761 0.000014822 -0.000000304 0.000009836 0.000046590 -0.000036074 0.000083199 0.000044235 -0.000004323 0.000052479 0.000032445 0.000026307 0.000084319 287.8923999999999 AuxInfo=1/0/N:12,10,8,9,11,6,7,5,1,2,4,3/E:(3,4)(6,7)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1/rA:18BrBrOO1C3C3C3C3C3C3C3CHHHHHH/rB:;;;s3;s1s5;s2s5;s6;s7;s8s9;s3s4;s11;s8;s9;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2159 CBGUSER 000123427 EM64L-G09RevD.01 27-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C8H6Br2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 287.8923999999999 0 1 AuxInfo=1/0/N:12,10,8,9,11,6,7,5,1,2,4,3/E:(3,4)(6,7)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1/rA:18BrBrOO1C3C3C3C3C3C3C3CHHHHHH/rB:;;;s3;s1s5;s2s5;s6;s7;s8s9;s3s4;s11;s8;s9;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20514.inp" -scrdir="/scratch/" chk=000123427-Freq.chk nprocshared=12 mem=21GB #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 000123427 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 79 79 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 78.9183361 78.9183361 15.9949146 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 1.0078250 3 3 0 0 0 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 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| 0.000890 0.000182 0.009316 0.002556 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.782833e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 607.4045625851 134 302 134 42 42 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 287.8923999999999 AuxInfo=1/0/N:12,10,8,9,11,6,7,5,1,2,4,3/E:(3,4)(6,7)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1/rA:18BrBrOO1C3C3C3C3C3C3C3CHHHHHH/rB:;;;s3;s1s5;s2s5;s6;s7;s8s9;s3s4;s11;s8;s9;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;; 0.000000 5.817786 0.000000 3.132726 3.132774 0.000000 3.936238 3.934998 2.350494 0.000000 2.919594 2.919638 1.412721 2.785457 0.000000 1.951369 4.239151 2.457101 3.483371 1.415516 0.000000 4.239120 1.951386 2.457097 3.482783 1.415521 2.434327 0.000000 2.915404 4.772874 3.749321 4.560366 2.459716 1.409034 2.821493 0.000000 4.772873 2.915387 3.749325 4.559919 2.459727 2.821509 1.409035 2.454678 0.000000 4.236852 4.236843 4.241465 5.004426 2.830516 2.434062 2.434055 1.412371 1.412374 0.000000 3.668374 3.667515 1.438964 1.239149 2.450014 3.338721 3.338312 4.616623 4.616330 5.129115 0.000000 4.536695 4.534135 2.393543 2.478093 3.722291 4.595889 4.594814 5.951459 5.950626 6.516169 1.506248 0.000000 3.010809 5.865917 4.626613 5.328245 3.446395 2.172312 3.914535 1.093062 3.447917 2.184000 5.429765 6.721101 0.000000 5.865915 3.010781 4.626619 5.327577 3.446411 3.914550 2.172322 3.447915 1.093061 2.184001 5.429329 6.719797 4.356310 0.000000 5.088236 5.088216 5.335559 6.001819 3.924792 3.425683 3.425676 2.172965 2.172964 1.094276 6.201025 7.603552 2.513324 2.513318 0.000000 4.159214 5.252041 2.634927 3.180132 3.981711 4.616441 5.061107 6.022400 6.372488 6.769152 2.147843 1.103706 6.678183 7.231812 7.855037 0.000000 5.224401 5.226284 3.349763 2.655414 4.569380 5.385582 5.386335 6.707625 6.708239 7.271822 2.144496 1.098854 7.442065 7.443053 8.339399 1.805204 0.000000 5.259070 4.154552 2.638681 3.176884 3.983891 5.065116 4.615688 6.375599 6.021720 6.770276 2.147550 1.103785 7.235804 6.676155 7.855953 1.777532 1.804912 0.000000 C8H6Br2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 287.8923999999999 AuxInfo=1/0/N:12,10,8,9,11,6,7,5,1,2,4,3/E:(3,4)(6,7)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1/rA:18BrBrOO1C3C3C3C3C3C3C3CHHHHHH/rB:;;;s3;s1s5;s2s5;s6;s7;s8s9;s3s4;s11;s8;s9;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;; 0.7434876 0.3399018 0.2489858 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= 3403 NPrTT= 16893 LenC2= 3262 LenP2D= 11600. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 134 RedAO= T EigKep= 6.97D-04 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 18 MxSgA2= 18. 1 Closed 1 1 1 -484.834764312509 -484.722352316847 0.112411995662 -484.965564175373 -0.243211858526 -484.978991708360 -0.013427532987 -485.052970540916 -0.073978832556 -485.062739477954 -0.009768937038 -485.063566973169 -0.000827495216 -485.063695603004 -0.000128629834 -485.063701054728 -0.000005451725 -485.063701271501 -0.000000216773 -485.063701303751 -0.000000032250 -485.063701313659 -0.000000009908 -485.063701314587 -0.000000000928 -485.063701314631 -0.000000000044 -485.063701314638 -0.000000000007 -485.063701315 15 4.650948268730e+02 -2.336314009381e+03 7.787509186079e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=42215737. IVT= 75082 IEndB= 75082 NGot= 2818572288 MDV= 2777586672 LenX= 2777586672 LenY= 2777568275 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 2818571970 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=42146279. 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 6.78D-15 1.75D-09 XBig12= 2.92D+02 8.99D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 6.78D-15 1.75D-09 XBig12= 6.98D+01 2.37D+00. 54 vectors produced by pass 2 Test12= 6.78D-15 1.75D-09 XBig12= 6.68D-01 1.21D-01. 54 vectors produced by pass 3 Test12= 6.78D-15 1.75D-09 XBig12= 5.64D-04 3.20D-03. 46 vectors produced by pass 4 Test12= 6.78D-15 1.75D-09 XBig12= 1.17D-07 4.77D-05. 9 vectors produced by pass 5 Test12= 6.78D-15 1.75D-09 XBig12= 1.16D-11 5.47D-07. 3 vectors produced by pass 6 Test12= 6.78D-15 1.75D-09 XBig12= 2.38D-15 1.06D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 274 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 121.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 159.492 -0.008 140.207 0.007 -10.355 63.504 287.557 -0.002 242.656 0.010 -28.193 121.042 (Enter /mnt/data/applications/G09/g09/l716.exe) PT528.100S 2017-08-27T09:26:03.000+02:00 -18.82624 -18.78138 -10.05029 -10.00218 -9.98473 -9.98470 -9.93978 -9.93974 -9.93865 -9.91905 -1.02997 -0.96083 -0.82563 -0.78327 -0.75371 -0.72110 -0.68576 -0.68406 -0.59556 -0.57205 -0.54034 -0.46917 -0.46298 -0.45114 -0.42761 -0.42085 -0.41314 -0.40045 -0.38000 -0.37619 -0.35819 -0.35275 -0.33989 -0.33842 -0.30952 -0.28421 -0.27898 -0.26950 -0.26259 -0.25240 -0.23455 -0.23220 -0.07804 -0.06891 -0.06737 -0.06297 -0.04175 0.02540 0.04025 0.04513 0.04892 0.05553 0.06023 0.06449 0.08445 0.10550 0.12405 0.12847 0.12916 0.14484 0.16702 0.16808 0.17454 0.19617 0.20652 0.22516 0.23072 0.24519 0.26495 0.27487 0.27905 0.30485 0.30564 0.33873 0.33994 0.34119 0.34163 0.36254 0.36347 0.36533 0.36633 0.38430 0.38678 0.39344 0.40681 0.41474 0.43305 0.43408 0.46658 0.47513 0.47585 0.48996 0.51716 0.53574 0.54041 0.58046 0.59840 0.63745 0.65479 0.68591 0.68854 0.73586 0.74637 0.76168 0.82686 0.85397 0.87386 0.89410 0.92668 0.93308 0.97894 0.99557 1.04108 1.05220 1.06181 1.09792 1.11549 1.20626 1.27642 1.39995 1.62905 1.73989 7.17775 8.25892 22.24684 22.35028 22.50371 22.53227 22.60049 22.62046 22.62109 22.74715 41.50497 41.53324 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Br Br O O C C C C C C C C H H H H H H 0.044685 0.044624 -0.282790 -0.185986 0.612747 -0.335296 -0.335174 -0.195545 -0.195565 -0.228443 0.266881 -0.743045 0.256745 0.256745 0.244644 0.261947 0.250847 0.261980 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Br Br O O C C C C C C C C 0.044685 0.044624 -0.282790 -0.185986 0.612747 -0.335296 -0.335174 0.061200 0.061180 0.016200 0.266881 0.031729 0.00000 -6.70875619e-04 -3.78784692e-01 -4.40367259e-01 1.59491632e+02 -8.17864041e-03 1.40207282e+02 6.95532139e-03 -1.03545634e+01 6.35041760e+01 -6.2917 -6.0524 -1.5009 0.0003 0.0004 0.0006 21.7268 53.3876 55.1841 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 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 21.5937 53.3874 55.1725 98.8155 104.0404 128.0374 179.0994 232.2645 234.7665 284.1332 311.5347 351.0202 490.2388 506.0747 506.7761 531.6613 553.6656 639.0061 698.7439 708.7607 768.3643 778.5178 858.8693 898.6709 972.5426 984.0177 1023.5171 1041.6299 1063.3134 1153.0656 1153.6585 1200.2074 1209.9608 1357.9980 1383.6675 1414.3006 1417.1553 1451.1067 1452.3263 1563.1525 1572.9130 1698.4112 3009.8406 3097.2769 3148.2601 3153.7813 3173.9518 3185.1888 12.3396 8.4497 2.3784 1.2110 11.3329 14.0976 4.5747 10.3893 9.9151 6.0672 7.7408 4.1118 5.3231 5.2276 4.4524 5.2690 3.7148 5.1557 8.7873 4.9840 1.8537 2.8129 7.4272 1.3559 1.3362 2.2425 7.6428 1.6411 2.3260 1.4586 2.9980 1.3661 2.7876 11.4930 1.2384 3.1359 2.1705 1.0467 1.0557 7.2644 7.6642 10.5639 1.0368 1.0972 1.1013 1.0873 1.0929 1.0995 0.0034 0.0142 0.0043 0.0070 0.0723 0.1362 0.0865 0.3302 0.3220 0.2886 0.4426 0.2985 0.7538 0.7888 0.6737 0.8775 0.6709 1.2404 2.5278 1.4751 0.6448 1.0045 3.2280 0.6452 0.7446 1.2794 4.7173 1.0491 1.5495 1.1426 2.3509 1.1594 2.4045 12.4877 1.3969 3.6957 2.5683 1.2985 1.3120 10.4580 11.1719 17.9539 5.5337 6.2014 6.4316 6.3719 6.4870 6.5720 0.0385 1.0477 4.2892 0.1581 3.0062 1.8565 0.0205 3.1255 1.6575 3.2163 3.4066 2.3375 1.4852 0.0023 1.8428 11.6122 5.0557 6.2328 81.5388 12.9816 88.0888 4.3580 87.8398 0.0021 1.5512 90.9388 9.1632 6.1842 18.4231 8.9187 400.6692 7.7781 9.3577 0.8274 72.1932 63.8484 58.0619 16.5079 25.7763 46.8111 5.1127 171.8630 0.5109 3.6268 8.2445 3.0851 1.2881 6.5253 35 35 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 -0.08 0.09 0.05 -0.08 -0.09 -0.05 -0.14 0.00 0.00 0.65 0.00 0.00 -0.08 0.00 0.00 -0.06 0.04 0.03 -0.06 -0.04 -0.03 -0.02 0.04 0.04 -0.02 -0.04 -0.04 0.00 0.00 0.00 0.31 0.00 0.00 0.28 0.00 0.00 -0.01 0.07 0.06 -0.01 -0.07 -0.06 0.03 0.00 0.00 0.20 -0.05 -0.12 0.44 0.00 0.00 0.20 0.05 0.12 0.00 0.01 0.14 0.00 0.01 0.14 0.00 -0.04 -0.10 0.00 0.12 -0.15 0.00 -0.02 -0.07 0.00 -0.03 -0.08 0.00 -0.03 -0.08 0.00 -0.06 -0.21 0.00 -0.06 -0.21 0.00 -0.08 -0.30 0.00 0.03 -0.17 0.00 -0.01 -0.27 0.00 -0.06 -0.24 0.00 -0.06 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