Gaussian 09 GINC-KIMIK2025 CBGUSER 000115890 EM64L-G09RevD.01 29-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 371.7850999999999 0 1 AuxInfo=1/0/N:12,11,13,7,9,10,8,1,2,3,6,5,4/E:(8,9,10)/CRV:1.3,2.3,3.3,5.3,6.3,11.1/rA:18BrBrBrOOO1CCC3C3C3C3C3HHHHH/rB:;;;;;s4;s1s2s3s7;s5;s4s6s9;s9;s11;s5s12;s7;s7;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23210.inp" -scrdir="/scratch/" chk=000115890.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 000115890 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 79 79 79 16 16 16 12 12 12 12 12 12 12 1 1 1 1 1 78.9183361 78.9183361 78.9183361 15.9949146 15.9949146 15.9949146 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 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 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 4 4 5 5 6 7 7 7 9 9 11 11 12 12 13 8 8 8 7 10 9 13 10 8 14 15 10 11 12 16 13 17 18 1.9722 1.9647 1.9648 1.4322 1.383 1.3587 1.359 1.2504 1.5278 1.098 1.0981 1.4231 1.3756 1.4153 1.0809 1.3754 1.0803 1.0801 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 7 9 4 4 4 8 8 14 1 1 1 2 2 3 5 5 10 4 4 6 9 9 12 11 11 13 5 5 12 4 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 10 13 8 14 15 14 15 15 2 3 7 3 7 7 10 11 11 6 9 9 12 16 16 13 17 17 12 18 18 117.5093 106.6208 111.3151 108.2743 108.2702 110.4952 110.4973 107.8787 109.6507 109.6453 107.6205 110.7925 109.5367 109.5355 117.8917 110.5638 131.5445 121.0437 112.4092 126.5471 106.1265 126.776 127.0976 106.1192 127.5963 126.2845 110.5697 115.6273 133.803 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 7 7 13 13 9 9 4 4 4 14 14 14 15 15 15 5 5 11 11 5 5 10 10 9 9 16 16 11 11 17 17 4 4 4 4 4 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 7 7 7 10 10 9 9 13 13 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 8 14 15 6 9 10 11 12 18 1 2 3 1 2 3 1 2 3 4 6 4 6 12 16 12 16 13 17 13 17 5 18 5 18 -179.9991 58.3563 -58.3548 0.011 -179.9599 179.9878 -0.0081 0.0114 -179.9861 179.9983 60.8485 -60.8589 -59.6581 -178.8079 59.4847 59.6586 -59.4913 178.8014 179.9728 0.0038 -0.0324 179.9987 0.0019 179.9986 -179.9933 0.0035 0.005 -179.9948 -179.9917 0.0085 -0.0103 179.9867 179.9895 -0.0135 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 91 108 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= 3655 NPrTT= 17821 LenC2= 3495 LenP2D= 11997. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 143 RedAO= T EigKep= 1.58D-03 NBF= 143 NBsUse= 143 1.00D-06 EigRej= -1.00D+00 NBFU= 143 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00399 0.01267 0.01784 0.01916 0.02038 0.02122 0.02169 0.02231 0.02318 0.02375 0.05054 0.05359 0.05943 0.08136 0.09395 0.10560 0.12436 0.13611 0.15423 0.15508 0.15821 0.16033 0.16286 0.18014 0.22179 0.22439 0.24537 0.24974 0.25000 0.25002 0.25047 0.27164 0.29666 0.30183 0.33265 0.33900 0.34265 0.35789 0.35929 0.36086 0.38181 0.42437 0.44378 0.45541 0.47801 0.51906 0.53290 0.82289 RFO step: Lambda=-1.61774003D-06. 1 2 3 0.00226980 0.00000492 0.00000000 0.00000213 0.00000086 0.00000086 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 A29 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 3.82489 3.79740 3.79738 2.77931 2.68137 2.66858 2.63976 2.36336 2.89616 2.08819 2.08818 2.76023 2.63288 2.72007 2.05513 2.62638 2.05539 2.05319 1.99456 1.85280 1.88249 1.92203 1.92211 1.91790 1.91787 1.90148 1.90990 1.90990 1.85505 1.91857 1.93463 1.93461 2.04394 1.91403 2.32522 2.14687 1.90280 2.23349 1.86736 2.18443 2.23140 1.86213 2.21732 2.20373 1.92847 2.01520 2.33952 -3.14155 1.04876 -1.04864 0.00274 3.13852 -3.14138 0.00044 -0.00024 3.14133 -3.14143 1.06794 -1.06762 -1.04594 -3.11976 1.02787 1.04618 -1.02764 3.11999 -3.13820 -0.00279 0.00311 3.13851 -0.00046 3.14144 3.14141 0.00012 0.00030 -3.14134 3.14158 -0.00006 -0.00003 3.14158 -3.14158 0.00003 0.00000 -0.00003 -0.00003 -0.00012 -0.00009 -0.00009 -0.00022 0.00029 0.00007 0.00006 0.00006 0.00009 0.00017 0.00013 0.00002 0.00017 0.00001 0.00005 -0.00007 0.00026 -0.00008 0.00008 0.00005 -0.00002 0.00000 -0.00002 -0.00007 -0.00007 0.00009 -0.00010 0.00007 0.00008 0.00014 -0.00013 -0.00002 -0.00004 0.00003 0.00000 -0.00003 0.00005 -0.00002 0.00000 0.00000 0.00000 -0.00011 0.00013 -0.00002 -0.00001 0.00003 -0.00003 -0.00017 0.00019 -0.00002 -0.00003 0.00002 0.00002 -0.00001 -0.00002 0.00000 0.00002 0.00001 0.00003 -0.00002 -0.00003 -0.00001 -0.00021 0.00017 -0.00019 0.00019 0.00003 0.00001 0.00002 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00023 0.00049 0.00050 -0.00052 -0.00096 -0.00022 0.00028 0.00028 0.00016 0.00012 0.00012 0.00062 0.00027 0.00001 0.00005 0.00013 0.00008 0.00004 0.00021 -0.00006 -0.00010 0.00051 0.00043 -0.00034 -0.00032 -0.00017 -0.00005 -0.00005 0.00028 -0.00053 0.00018 0.00020 0.00038 0.00017 -0.00055 0.00024 0.00018 -0.00042 -0.00014 -0.00009 0.00023 0.00007 0.00009 -0.00016 -0.00004 0.00015 -0.00012 -0.00007 0.00012 -0.00027 -0.00250 0.00278 -0.00022 -0.00041 0.00027 0.00024 -0.00014 -0.00034 0.00007 0.00021 0.00001 0.00042 -0.00042 -0.00062 -0.00020 -0.00311 0.00250 -0.00286 0.00275 0.00039 0.00014 0.00016 -0.00009 -0.00022 -0.00022 0.00004 0.00004 -0.00003 0.00000 -0.00004 0.00000 0.00001 -0.00063 -0.00063 -0.00005 0.00038 -0.00028 -0.00075 0.00013 0.00008 0.00005 0.00005 -0.00047 0.00009 0.00026 -0.00002 0.00021 -0.00006 0.00006 -0.00013 0.00086 0.00000 0.00001 0.00001 0.00011 0.00012 -0.00025 -0.00010 -0.00010 0.00013 0.00013 -0.00003 -0.00003 0.00025 -0.00053 0.00028 -0.00034 0.00012 0.00022 0.00008 0.00035 -0.00043 0.00000 -0.00006 0.00006 -0.00041 0.00047 -0.00006 -0.00002 -0.00017 0.00012 -0.00027 0.00031 0.00001 -0.00002 -0.00009 0.00000 -0.00002 0.00004 -0.00008 0.00006 0.00012 0.00001 -0.00009 -0.00003 -0.00015 -0.00033 0.00028 -0.00029 0.00032 0.00011 0.00001 0.00007 -0.00003 -0.00016 -0.00007 -0.00006 0.00003 0.00015 0.00004 0.00007 -0.00005 -0.00022 -0.00014 -0.00013 -0.00058 -0.00057 -0.00050 -0.00047 0.00041 0.00024 0.00017 0.00017 0.00014 0.00037 0.00027 0.00004 0.00035 0.00002 0.00010 0.00008 0.00080 -0.00011 0.00052 0.00044 -0.00023 -0.00020 -0.00042 -0.00015 -0.00015 0.00040 -0.00040 0.00015 0.00016 0.00063 -0.00036 -0.00027 -0.00010 0.00031 -0.00019 -0.00006 0.00026 -0.00020 0.00007 0.00003 -0.00010 -0.00045 0.00062 -0.00018 -0.00009 -0.00005 -0.00014 -0.00277 0.00309 -0.00020 -0.00043 0.00018 0.00025 -0.00016 -0.00030 -0.00001 0.00027 0.00013 0.00043 -0.00051 -0.00065 -0.00036 -0.00344 0.00278 -0.00316 0.00307 0.00050 0.00015 0.00023 -0.00012 -0.00038 -0.00029 -0.00002 0.00007 0.00012 0.00004 0.00003 -0.00005 3.82467 3.79726 3.79725 2.77873 2.68080 2.66808 2.63929 2.36377 2.89641 2.08836 2.08836 2.76037 2.63324 2.72034 2.05517 2.62672 2.05541 2.05329 1.99464 1.85360 1.88239 1.92255 1.92255 1.91767 1.91767 1.90107 1.90975 1.90976 1.85546 1.91817 1.93478 1.93477 2.04457 1.91367 2.32495 2.14677 1.90311 2.23330 1.86729 2.18469 2.23120 1.86220 2.21735 2.20364 1.92802 2.01582 2.33934 3.14155 1.04870 -1.04879 -0.00003 -3.14158 -3.14158 0.00001 -0.00006 3.14158 -3.14159 1.06763 -1.06763 -1.04567 -3.11963 1.02830 1.04567 -1.02829 3.11964 3.14154 -0.00001 -0.00005 3.14158 0.00004 3.14159 -3.14155 0.00000 -0.00008 3.14156 3.14156 0.00001 0.00009 -3.14156 -3.14155 -0.00002 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000288 0.000091 0.009283 0.002269 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.391678e-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 4 4 5 5 6 7 7 7 9 9 11 11 12 12 13 8 8 8 7 10 9 13 10 8 14 15 10 11 12 16 13 17 18 2.024 2.0095 2.0095 1.4707 1.4189 1.4121 1.3969 1.2506 1.5326 1.105 1.105 1.4607 1.3933 1.4394 1.0875 1.3898 1.0877 1.0865 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 7 9 4 4 4 8 8 14 1 1 1 2 2 3 5 5 10 4 4 6 9 9 12 11 11 13 5 5 12 4 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 10 13 8 14 15 14 15 15 2 3 7 3 7 7 10 11 11 6 9 9 12 16 16 13 17 17 12 18 18 114.2797 106.1576 107.8588 110.124 110.1287 109.8874 109.8859 108.947 109.4293 109.4293 106.2867 109.9262 110.8459 110.845 117.1093 109.6657 133.225 123.0066 109.0226 127.9698 106.9916 125.1588 127.8496 106.6921 127.0432 126.2647 110.493 115.4623 134.0447 -DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0|-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 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 10 10 10 7 7 13 13 9 9 4 4 4 14 14 14 15 15 15 5 5 11 11 5 5 10 10 9 9 16 16 11 11 17 4 4 4 4 4 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 7 7 7 10 10 9 9 13 13 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 8 14 15 6 9 10 11 12 18 1 2 3 1 2 3 1 2 3 4 6 4 6 12 16 12 16 13 17 13 17 5 18 5 180.0027 60.0892 -60.0828 0.1571 -180.1763 -179.9877 0.025 -0.014 179.9851 -179.9907 61.1882 -61.1701 -59.928 -178.7491 58.8927 59.9417 -58.8794 178.7624 180.1945 -0.1601 0.1781 179.8235 -0.0262 179.9912 -180.0107 0.0067 0.017 180.0145 179.9991 -0.0034 -0.0017 -180.0006 -179.9992 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 371.7850999999999 AuxInfo=1/0/N:12,11,13,7,9,10,8,1,2,3,6,5,4/E:(8,9,10)/CRV:1.3,2.3,3.3,5.3,6.3,11.1/rA:18BrBrBrOOO1CCC3C3C3C3C3HHHHH/rB:;;;;;s4;s1s2s3s7;s5;s4s6s9;s9;s11;s5s12;s7;s7;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;; 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0.41720 0.00038 0.47770 -0.82095 0.71659 -0.56461 0.67943 -0.03537 0.11798 0.12868 0.02008 0.00001 0.00704 0.02388 -0.01197 0.02132 -0.00631 0.00699 0.00347 -0.00942 0.00843 0.00429 -0.00246 0.00095 -0.00005 -0.00023 0.00018 0.00173 0.00006 0.00154 0.00015 0.00032 0.00087 -0.01123 0.00271 0.00654 -0.00154 0.00824 -0.00203 0.00001 -0.00833 0.00484 -0.00424 0.00683 -0.01474 0.02440 -0.00875 -0.00002 -0.10262 -0.00002 0.04670 -0.04620 0.02438 -0.00002 -0.05672 -0.08767 -0.00003 -0.10767 -0.00289 -0.00001 0.00010 -0.00328 -0.00001 0.00002 0.00236 0.00000 0.00000 -0.00749 -0.00002 -0.00174 -0.00004 -0.01666 -0.00001 0.00004 -0.04047 -0.00002 -0.03426 0.00038 0.15194 -0.03598 0.00016 -0.13422 -0.00017 -0.01204 0.00001 -0.18377 -0.33791 0.18192 -0.29486 0.08173 -0.62447 -0.68116 -0.03677 -0.00044 -0.68310 1.20147 0.00062 -0.38447 -0.00206 -0.11514 0.52678 0.62614 -0.00139 -1.65510 -0.00197 2.04487 -0.00014 0.32560 -0.20193 -0.10375 -0.31530 -1.20546 0.00057 -0.72160 0.84546 0.00001 0.43969 0.71809 -0.00959 -0.29061 0.00051 0.46246 1.00278 -0.00059 -0.00020 0.20645 0.70712 2.45365 0.07961 1.34865 0.00054 0.11302 -0.33298 -0.00007 -0.48244 0.03835 -0.00072 0.74934 -0.24953 0.34433 -0.37874 0.00503 0.68751 -1.98227 -0.00146 -1.37867 2.16176 -2.24873 1.61898 -1.78365 0.26917 -0.54334 -0.62279 -0.13020 -0.00005 -0.04867 -0.10083 0.01109 -0.01331 0.02018 -0.01933 -0.01408 0.03332 -0.05401 -0.01840 0.02381 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.22011 0.76343 1.01924 1.23836 1.38021 0.23390 0.39932 0.51241 0.01592 0.01611 0.02100 1.21944 0.76606 1.38009 1.22979 1.03105 0.50972 0.39577 0.23764 0.02245 0.02253 0.01497 1.21944 0.76605 1.38006 1.22950 1.03136 0.50972 0.39555 0.23792 0.02246 0.02253 0.01498 1.13227 0.85940 0.94336 0.87447 0.96861 1.20891 1.28281 0.12846 0.38731 0.45737 1.13231 0.85929 0.96074 0.86370 1.01576 1.23501 1.20785 0.12662 0.32137 0.43026 1.13253 0.85914 0.97642 0.86341 1.31043 1.04650 1.01883 0.44198 0.21218 0.37760 1.17436 0.81416 0.75039 0.55848 0.72144 0.87357 1.01582 -0.06947 0.04330 0.23754 1.17481 0.81381 0.71581 0.99822 0.83194 0.81215 0.76245 0.22512 0.23070 0.26663 1.17422 0.81399 0.76903 0.32114 0.80346 0.90607 0.90977 -0.07637 -0.01792 0.22273 1.17450 0.81393 0.80470 0.17096 0.86239 0.86589 0.77149 0.06265 0.08799 0.15858 1.17433 0.81411 0.75865 0.51952 0.93481 0.93498 0.77248 0.07712 0.11455 0.22228 1.17432 0.81420 0.75583 0.47489 0.90757 0.94197 0.80373 0.01303 0.12003 0.25634 1.17442 0.81410 0.77943 0.44528 0.88452 0.84850 0.83179 0.10625 0.06221 0.21684 0.50840 0.20027 0.50839 0.20029 0.50974 0.20196 0.51215 0.21965 0.51232 0.21431 -1.9929 -2.3722 -0.0002 3.0982 -89.5745 -106.0538 -101.8559 9.8175 -0.0002 0.0013 9.5869 -6.8924 -2.6945 9.8175 -0.0002 0.0013 -371.1545 24.6731 -0.0244 -94.7174 20.5869 0.0046 -89.7248 15.7502 -0.0051 0.0052 -5009.4757 -902.7848 -564.8802 208.6391 -0.0565 143.8674 -0.0019 -0.0843 0.0175 -1021.4112 -1039.5987 -225.9277 0.0347 -0.0019 3.8973 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 371.7850999999999 AuxInfo=1/0/N:12,11,13,7,9,10,8,1,2,3,6,5,4/E:(8,9,10)/CRV:1.3,2.3,3.3,5.3,6.3,11.1/rA:18BrBrBrOOO1CCC3C3C3C3C3HHHHH/rB:;;;;;s4;s1s2s3s7;s5;s4s6s9;s9;s11;s5s12;s7;s7;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;; 0.000000 3.292530 0.000000 3.292525 3.290673 0.000000 4.205062 3.199297 3.199043 0.000000 7.731362 6.493986 6.498369 3.652329 0.000000 5.389188 5.180249 5.182057 2.347499 2.886359 0.000000 2.861025 2.928952 2.928929 1.470746 4.870405 2.720648 0.000000 2.024046 2.009495 2.009488 2.427841 6.077940 4.229633 1.532584 0.000000 6.526232 5.159214 5.161629 2.344759 1.412149 2.438314 3.695348 4.762947 0.000000 5.286905 4.473943 4.473777 1.418922 2.451025 1.250634 2.427476 3.734423 1.460650 0.000000 7.013730 5.140034 5.142721 2.895764 2.293377 3.760889 4.366291 5.069102 1.393258 2.619572 0.000000 8.438654 6.504033 6.508521 4.278143 2.289607 4.678935 5.738895 6.506374 2.277093 3.725313 1.439400 0.000000 8.770771 7.167501 7.172769 4.577310 1.396903 4.245066 5.939591 6.972987 2.245750 3.614306 2.269950 1.389818 0.000000 2.993702 3.923205 3.077838 2.121904 5.076114 2.692393 1.105021 2.173033 4.043801 2.708742 4.852905 6.157805 6.225252 0.000000 2.993820 3.077716 3.923176 2.121962 5.072911 2.690440 1.105019 2.173014 4.041959 2.708765 4.851168 6.155034 6.221778 1.798633 0.000000 6.557196 4.450514 4.451381 2.759174 3.338750 4.265662 4.166966 4.545542 2.206568 3.024935 1.087530 2.274998 3.328000 4.762489 4.761859 0.000000 9.233057 7.088720 7.093447 5.161713 3.337360 5.753804 6.632457 7.250799 3.331894 4.757345 2.267412 1.087664 2.214260 7.090375 7.087604 2.761943 0.000000 9.760694 8.215854 8.221904 5.593921 2.106376 4.968588 6.909684 8.008392 3.249170 4.523389 3.348267 2.282914 1.086500 7.136864 7.132906 4.390797 2.790198 0.000000 0.5578425 0.1689336 0.1662591 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 141 142 142 142 142 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= 3655 NPrTT= 17821 LenC2= 3489 LenP2D= 11906. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 143 RedAO= T EigKep= 1.74D-03 NBF= 143 NBsUse= 143 1.00D-06 EigRej= -1.00D+00 NBFU= 143 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 141 141 142 142 142 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -534.701456246209 -534.118548100109 0.582908146100 -534.620298954314 -0.501750854205 -534.837531400524 -0.217232446210 -534.873926122803 -0.036394722279 -534.882270055560 -0.008343932757 -534.884776034342 -0.002505978782 -534.885280968236 -0.000504933894 -534.885416759838 -0.000135791602 -534.885430691727 -0.000013931888 -534.885432211855 -0.000001520129 -534.885432334700 -0.000000122845 -534.885432410334 -0.000000075634 -534.885432411385 -0.000000001050 -534.885432411532 -0.000000000148 -534.885432411533 0.000000000000 -534.885432412 16 5.066845440005e+02 -2.598003078161e+03 8.752707322103e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=54583525. IVT= 81649 IEndB= 81649 NGot= 939524096 MDV= 886433492 LenX= 886433492 LenY= 886412602 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= 10296 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -7.84082968e-01 -9.33290465e-01 -8.54374891e-05 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 35 35 8 8 8 6 6 6 6 6 6 6 1 1 1 1 1 0.011854346 0.009548855 0.000003096 -0.000579133 -0.010529948 -0.013357519 -0.000589036 -0.010530588 0.013335882 -0.002585547 -0.035902202 -0.000015383 -0.011013405 0.032482169 -0.000015214 -0.001805966 0.012345450 -0.000016994 0.004155390 0.018204188 -0.000018343 -0.012545702 0.003792861 0.000012277 0.023092901 -0.013576813 -0.000022258 0.014653268 0.025519532 0.000060102 0.008705642 -0.016673579 -0.000004172 -0.011076210 -0.014430858 -0.000007661 -0.029143664 -0.002632995 0.000021218 0.004718336 0.003660329 0.004155230 0.004729644 0.003655263 -0.004135681 0.004336364 -0.001351037 0.000001408 -0.002400521 -0.004117135 -0.000005821 -0.004506708 0.000536508 0.000009832 0.035902202 0.011589332 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -534.895463089756 -534.895519605770 -0.000056516014 -534.895515041801 0.000004563969 -534.895520434110 -0.000005392309 -534.895520532643 -0.000000098533 -534.895520585691 -0.000000053048 -534.895520587372 -0.000000001681 -534.895520587427 -0.000000000055 -534.895520587426 0.000000000002 -534.895520587 9 5.059836900298e+02 -2.576425545091e+03 8.650066047570e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=54583525. IVT= 81649 IEndB= 81649 NGot= 939524096 MDV= 886433492 LenX= 886433492 LenY= 886412602 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= 10296 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.856506 -18.828215 -18.779382 -10.077740 -10.053690 -10.002094 -9.989015 -9.984709 -9.940767 -9.936597 -1.048939 -1.027219 -0.953908 -0.833271 -0.761762 -0.754276 -0.752648 -0.734515 -0.697823 -0.610615 -0.571643 -0.551313 -0.523861 -0.510763 -0.473258 -0.453779 -0.433372 -0.429186 -0.412096 -0.403502 -0.397183 -0.394519 -0.385574 -0.363475 -0.345504 -0.337212 -0.294258 -0.291301 -0.283377 -0.279273 -0.273844 -0.269752 -0.266431 -0.255633 -0.249105 -0.237800 -0.129962 -0.103885 -0.087172 -0.076587 -0.026055 0.015979 0.018714 0.031221 0.031657 0.037874 0.051300 0.058713 0.060434 0.061450 0.073181 0.085010 0.086645 0.100057 0.105010 0.111387 0.121108 0.132425 0.141465 0.163338 0.180577 0.201897 0.222243 0.247014 0.252505 0.270826 0.271715 0.282120 0.290374 0.312812 0.315990 0.328695 0.337795 0.343436 0.349653 0.358836 0.365261 0.370736 0.378696 0.387239 0.408865 0.421309 0.425443 0.430873 0.437696 0.442665 0.458591 0.474801 0.477048 0.498141 0.509425 0.509604 0.518930 0.522079 0.567746 0.590337 0.630793 0.661915 0.717838 0.739885 0.754692 0.789581 0.798337 0.831811 0.854800 0.862819 0.881626 0.931301 0.958866 0.985680 1.056547 1.071121 1.107488 1.110843 1.185645 1.222080 1.349405 1.654206 1.679593 1.736033 6.010243 6.814691 7.001695 22.261314 22.391704 22.405455 22.517467 22.528305 22.601611 22.689335 41.471416 41.497856 41.529482 29.115607 29.115624 29.116944 15.963977 15.956666 15.958099 15.954584 15.956433 15.954854 15.955378 2.471567 2.494669 2.786886 0.885438 1.802380 0.561601 0.553944 1.679727 1.583675 1.718105 1.662871 1.436636 1.716831 1.367507 1.068906 1.535496 1.856910 1.408153 1.777049 1.165581 1.360397 1.417296 1.495061 1.387265 2.283334 2.231872 0.845567 0.717278 0.782434 1.760449 1.915220 0.815623 0.781863 0.789082 2.402636 1.424372 1.471066 2.047118 1.469375 1.346793 1.780420 0.398202 0.459797 1.560265 0.469935 2.241248 0.779564 0.374191 0.363596 0.337464 0.672244 1.448587 0.212025 1.541859 1.201790 1.575750 1.663309 1.983414 1.284128 1.958162 1.490122 1.482315 1.345530 2.592402 1.178471 1.146767 1.142168 1.552498 1.840786 1.254814 1.588500 1.348252 1.781854 2.223713 1.391420 1.524565 1.575482 1.922192 1.635752 1.457055 1.672448 1.799335 1.115798 1.580211 1.307544 1.322616 1.501906 1.047177 1.713527 2.076495 1.124542 2.329839 1.186413 2.215854 2.305027 2.693587 2.617247 2.660287 2.438160 2.712138 2.707648 2.617396 2.679260 2.713715 2.819837 2.753719 2.870828 2.765350 2.868328 2.989131 2.941312 2.583679 2.772454 2.957822 2.670273 2.922378 2.822231 5.075708 5.325573 5.439478 2.916178 3.185573 3.240795 57.407197 57.393407 57.402501 57.387275 57.394244 57.388424 57.385827 105.845740 105.847444 105.840569 5.059836900298D+02 PT664.100S 2017-08-29T01:43:53.000+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 Br O O O C C C C C C C H H H H H 0.179989 0.170485 0.170430 -0.242985 -0.152905 -0.239015 -0.119594 -0.831642 0.173875 0.226927 -0.322824 -0.261918 -0.163340 0.291327 0.291325 0.288294 0.268198 0.273374 0.00000 -10.00209 -9.98902 -9.98471 -9.94077 -9.93660 -1.04894 -1.02722 -0.95391 -0.83327 -0.76176 -0.75428 -0.75265 -0.73451 -0.69782 -0.61062 -0.57164 -0.55131 -0.52386 -0.51076 -0.47326 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11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.85651 -18.82822 -18.77938 -10.07774 -10.05369 -10.00209 -9.98902 -9.98471 -9.94077 -9.93660 -1.04894 -1.02722 -0.95391 -0.83327 -0.76176 -0.75428 -0.75265 -0.73451 -0.69782 -0.61062 -0.57164 -0.55131 -0.52386 -0.51076 -0.47326 -0.45378 -0.43337 -0.42919 -0.41210 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123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.22093 0.76374 1.01435 1.23890 1.37634 0.24646 0.41446 0.52398 0.01504 0.01638 0.02082 1.22039 0.76644 1.37765 1.22236 1.03081 0.51746 0.40230 0.25264 0.02242 0.02222 0.01423 1.22039 0.76643 1.37783 1.22220 1.03081 0.51760 0.40218 0.25263 0.02244 0.02222 0.01422 1.13242 0.85925 0.95211 0.89986 0.95542 1.17379 1.28265 0.15858 0.38345 0.46431 1.13242 0.85921 0.96382 0.88993 0.99468 1.20846 1.20843 0.16097 0.33448 0.44245 1.13256 0.85911 0.97945 0.86249 1.30179 1.04519 1.02102 0.43582 0.20914 0.37578 1.17443 0.81414 0.75149 0.58025 0.70971 0.86635 1.00895 -0.04562 0.03889 0.23045 1.17496 0.81377 0.72340 0.98752 0.80829 0.79775 0.73751 0.22198 0.21876 0.26744 1.17436 0.81402 0.76758 0.37548 0.77452 0.88906 0.89619 -0.07172 -0.03145 0.23249 1.17457 0.81395 0.80350 0.21388 0.84957 0.85814 0.75796 0.05972 0.07848 0.16082 1.17439 0.81414 0.75939 0.53214 0.92673 0.92405 0.76500 0.07669 0.10306 0.22692 1.17437 0.81423 0.75613 0.48570 0.89449 0.93568 0.79917 0.01563 0.11859 0.26074 1.17450 0.81413 0.78033 0.46054 0.87689 0.83252 0.82065 0.10139 0.05818 0.22379 0.50431 0.20501 0.50429 0.20494 0.50668 0.20889 0.50877 0.22779 0.50859 0.22070 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Br Br Br O O O C C C C C C C H H H H H 0.148593 0.151070 0.151051 -0.261846 -0.194866 -0.222358 -0.129031 -0.751371 0.179467 0.229422 -0.302511 -0.254720 -0.142922 0.290674 0.290762 0.284432 0.263438 0.270716 0.00000 -8.23406658e-01 -8.98464100e-01 3.20514241e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.0929 -2.2837 0.0008 3.0976 -90.3568 -105.7438 -102.3054 10.4933 0.0194 -0.0011 9.1119 -6.2751 -2.8367 10.4933 0.0194 -0.0011 -381.4767 26.7959 0.1296 -94.8090 19.7753 -0.0543 -89.1751 16.4704 0.0388 -0.0170 -5092.8912 -942.3970 -582.2032 223.1577 0.9762 150.6044 -0.1597 0.5211 -0.0672 -1042.4994 -1061.1968 -233.6348 -0.1343 0.2086 4.5585 0 -534.8955206 9.44E-9 1.773E-4 6.77446,-4.665414,-2.109046,7.8014756,0.014387,-0.0008181 C01 [X(C7H5Br3O3)] -0.8234067 -0.8984641 0.0003205 @ 0.000024939 -0.000038326 -0.000001857 0.000023729 -0.000016042 0.000044852 0.000026977 -0.000018075 -0.000041274 0.000079698 0.000039584 0.000186025 -0.000042814 -0.000504158 0.000077355 0.000038823 0.000287249 0.000271115 -0.000321127 -0.000061658 0.000024056 -0.000028693 0.000011734 0.000008763 -0.000056004 0.000391053 0.000133936 0.000149909 -0.000346323 -0.000707897 0.000095690 -0.000110324 0.000060637 -0.000017777 -0.000141344 -0.000021797 -0.000006768 0.000479510 -0.000008511 0.000074184 0.000055918 0.000025824 0.000054216 0.000055593 -0.000033383 -0.000010577 -0.000036966 -0.000000398 -0.000011584 -0.000005193 -0.000006529 -0.000072822 -0.000042232 -0.000010916 371.7850999999999 AuxInfo=1/0/N:12,11,13,7,9,10,8,1,2,3,6,5,4/E:(8,9,10)/CRV:1.3,2.3,3.3,5.3,6.3,11.1/rA:18BrBrBrOOO1CCC3C3C3C3C3HHHHH/rB:;;;;;s4;s1s2s3s7;s5;s4s6s9;s9;s11;s5s12;s7;s7;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2120 CBGUSER 000115890 EM64L-G09RevD.01 29-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C7H5Br3O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 371.7850999999999 0 1 AuxInfo=1/0/N:12,11,13,7,9,10,8,1,2,3,6,5,4/E:(8,9,10)/CRV:1.3,2.3,3.3,5.3,6.3,11.1/rA:18BrBrBrOOO1CCC3C3C3C3C3HHHHH/rB:;;;;;s4;s1s2s3s7;s5;s4s6s9;s9;s11;s5s12;s7;s7;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25792.inp" -scrdir="/scratch/" chk=000115890-Freq.chk nprocshared=8 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 000115890 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 79 79 79 16 16 16 12 12 12 12 12 12 12 1 1 1 1 1 78.9183361 78.9183361 78.9183361 15.9949146 15.9949146 15.9949146 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 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 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| 0.000708 0.000176 0.069160 0.024246 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.639239e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 670.5397391800 143 317 143 46 46 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 0 371.7850999999999 AuxInfo=1/0/N:12,11,13,7,9,10,8,1,2,3,6,5,4/E:(8,9,10)/CRV:1.3,2.3,3.3,5.3,6.3,11.1/rA:18BrBrBrOOO1CCC3C3C3C3C3HHHHH/rB:;;;;;s4;s1s2s3s7;s5;s4s6s9;s9;s11;s5s12;s7;s7;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;; 0.000000 3.292531 0.000000 3.292525 3.290673 0.000000 4.205062 3.199297 3.199043 0.000000 7.731362 6.493986 6.498369 3.652329 0.000000 5.389189 5.180249 5.182056 2.347499 2.886359 0.000000 2.861026 2.928951 2.928929 1.470747 4.870405 2.720648 0.000000 2.024046 2.009495 2.009488 2.427842 6.077939 4.229633 1.532583 0.000000 6.526232 5.159214 5.161628 2.344758 1.412149 2.438313 3.695348 4.762946 0.000000 5.286905 4.473942 4.473776 1.418921 2.451025 1.250634 2.427476 3.734422 1.460650 0.000000 7.013730 5.140034 5.142720 2.895763 2.293377 3.760888 4.366290 5.069102 1.393258 2.619571 0.000000 8.438654 6.504033 6.508521 4.278143 2.289607 4.678935 5.738895 6.506374 2.277094 3.725313 1.439401 0.000000 8.770772 7.167501 7.172769 4.577309 1.396903 4.245066 5.939591 6.972987 2.245751 3.614306 2.269950 1.389818 0.000000 2.993703 3.923205 3.077837 2.121904 5.076113 2.692393 1.105021 2.173033 4.043800 2.708742 4.852904 6.157804 6.225252 0.000000 2.993821 3.077716 3.923176 2.121962 5.072910 2.690440 1.105019 2.173013 4.041959 2.708765 4.851168 6.155034 6.221778 1.798633 0.000000 6.557197 4.450514 4.451381 2.759175 3.338751 4.265662 4.166966 4.545542 2.206569 3.024935 1.087531 2.274998 3.328000 4.762489 4.761859 0.000000 9.233057 7.088719 7.093447 5.161712 3.337360 5.753803 6.632456 7.250798 3.331894 4.757345 2.267412 1.087664 2.214259 7.090374 7.087604 2.761942 0.000000 9.760694 8.215854 8.221904 5.593921 2.106377 4.968587 6.909685 8.008392 3.249170 4.523389 3.348267 2.282915 1.086501 7.136864 7.132906 4.390798 2.790199 0.000000 C7H5Br3O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 371.7850999999999 AuxInfo=1/0/N:12,11,13,7,9,10,8,1,2,3,6,5,4/E:(8,9,10)/CRV:1.3,2.3,3.3,5.3,6.3,11.1/rA:18BrBrBrOOO1CCC3C3C3C3C3HHHHH/rB:;;;;;s4;s1s2s3s7;s5;s4s6s9;s9;s11;s5s12;s7;s7;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;; 0.5578425 0.1689336 0.1662591 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= 3655 NPrTT= 17821 LenC2= 3489 LenP2D= 11906. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 143 RedAO= T EigKep= 1.74D-03 NBF= 143 NBsUse= 143 1.00D-06 EigRej= -1.00D+00 NBFU= 143 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 141 141 142 142 142 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -534.715629433259 -534.132992987472 0.582636445787 -534.620016515990 -0.487023528518 -534.845932383162 -0.225915867172 -534.882650536954 -0.036718153793 -534.891836576075 -0.009186039120 -534.894645229318 -0.002808653244 -534.895348295480 -0.000703066162 -534.895489549685 -0.000141254205 -534.895507384502 -0.000017834817 -534.895509204450 -0.000001819948 -534.895509510854 -0.000000306404 -534.895509583286 -0.000000072432 -534.895509586175 -0.000000002890 -534.895509586319 -0.000000000143 -534.895509586346 -0.000000000027 -534.895509586339 0.000000000007 -534.895509586 17 5.059837387870e+02 -2.576425736437e+03 8.650067488839e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=54584039. IVT= 82163 IEndB= 82163 NGot= 2818572288 MDV= 2765481170 LenX= 2765481170 LenY= 2765460280 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= 10296 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= 2818571961 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=54507555. 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= 10296 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= 7.83D-15 1.75D-09 XBig12= 3.07D+02 1.21D+01. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 7.83D-15 1.75D-09 XBig12= 1.71D+02 3.43D+00. 54 vectors produced by pass 2 Test12= 7.83D-15 1.75D-09 XBig12= 1.43D+00 2.56D-01. 54 vectors produced by pass 3 Test12= 7.83D-15 1.75D-09 XBig12= 2.25D-03 6.53D-03. 51 vectors produced by pass 4 Test12= 7.83D-15 1.75D-09 XBig12= 6.59D-07 1.07D-04. 13 vectors produced by pass 5 Test12= 7.83D-15 1.75D-09 XBig12= 6.09D-11 8.77D-07. 3 vectors produced by pass 6 Test12= 7.83D-15 1.75D-09 XBig12= 1.16D-14 2.20D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 283 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 137.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 177.596 -24.413 131.963 0.106 0.005 102.025 277.233 -54.888 291.543 0.264 0.041 181.872 (Enter /mnt/data/applications/G09/g09/l716.exe) PT500.200S 2017-08-29T01:45:18.000+02:00 -18.85651 -18.82821 -18.77938 -10.07774 -10.05369 -10.00209 -9.98902 -9.98471 -9.94077 -9.93659 -1.04894 -1.02722 -0.95391 -0.83327 -0.76176 -0.75427 -0.75264 -0.73451 -0.69782 -0.61061 -0.57164 -0.55131 -0.52386 -0.51076 -0.47326 -0.45378 -0.43337 -0.42919 -0.41209 -0.40350 -0.39718 -0.39452 -0.38557 -0.36347 -0.34550 -0.33721 -0.29425 -0.29130 -0.28337 -0.27927 -0.27384 -0.26975 -0.26643 -0.25563 -0.24911 -0.23780 -0.12996 -0.10389 -0.08717 -0.07658 -0.02605 0.01599 0.01872 0.03122 0.03166 0.03787 0.05130 0.05872 0.06044 0.06145 0.07319 0.08502 0.08664 0.10006 0.10501 0.11139 0.12111 0.13243 0.14147 0.16334 0.18058 0.20190 0.22225 0.24701 0.25251 0.27082 0.27172 0.28212 0.29038 0.31281 0.31599 0.32869 0.33780 0.34344 0.34966 0.35884 0.36526 0.37074 0.37870 0.38724 0.40887 0.42131 0.42545 0.43088 0.43769 0.44267 0.45860 0.47480 0.47705 0.49815 0.50946 0.50961 0.51893 0.52209 0.56775 0.59034 0.63079 0.66191 0.71783 0.73989 0.75469 0.78958 0.79834 0.83181 0.85480 0.86281 0.88163 0.93130 0.95886 0.98568 1.05654 1.07112 1.10749 1.11085 1.18565 1.22208 1.34941 1.65422 1.67959 1.73603 6.01025 6.81470 7.00169 22.26131 22.39171 22.40546 22.51747 22.52831 22.60161 22.68934 41.47142 41.49786 41.52948 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 Br O O O C C C C C C C H H H H H 0.148588 0.151084 0.151063 -0.261852 -0.194867 -0.222370 -0.129041 -0.751368 0.179463 0.229440 -0.302554 -0.254700 -0.142910 0.290671 0.290758 0.284453 0.263426 0.270715 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Br Br Br O O O C C C C C C C 0.148588 0.151084 0.151063 -0.261852 -0.194867 -0.222370 0.452388 -0.751368 0.179463 0.229440 -0.018101 0.008726 0.127805 0.00000 7.99300665e-01 -9.20090917e-01 1.77470033e-04 1.77595922e+02 -2.44131392e+01 1.31963298e+02 1.05900175e-01 4.50093501e-03 1.02024772e+02 -11.7310 -0.6322 -0.0008 -0.0005 -0.0003 4.3059 7.6064 25.4591 45.0198 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 -10.7790 25.4339 45.0151 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