Gaussian 09 GINC-KIMIK2121 CBGUSER 000144138 EM64L-G09RevD.01 19-Jul-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 352.0885999999999 0 1 AuxInfo=1/0/N:8,9,12,13,10,11,6,7,1,2,4,5,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3/rA:17BrBrSSSC3C3C3C3C3C3C3C3HHHH/rB:;;;;s3s4;s3s5;s6;s7;s1s8;s2s9;s4s10;s5s11;s8;s9;s12;s13;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-973.inp" -scrdir="/scratch/" chk=000144138.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 000144138 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 79 79 32 32 32 12 12 12 12 12 12 12 12 1 1 1 1 78.9183361 78.9183361 31.9720718 31.9720718 31.9720718 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 0 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 R18 1 2 3 3 4 4 5 5 6 7 8 8 9 9 10 11 12 13 10 11 6 7 6 12 7 13 8 9 10 14 11 15 12 13 16 17 1.8823 1.8821 1.7535 1.7927 1.7123 1.7124 1.6917 1.7124 1.3775 1.3549 1.4248 1.0839 1.4248 1.0836 1.3776 1.3776 1.0813 1.0813 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 3 3 5 6 6 10 7 7 11 1 1 8 2 2 9 4 4 10 5 5 11 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 7 12 13 4 8 8 5 9 9 10 14 14 11 15 15 8 12 12 9 13 13 10 16 16 11 17 17 102.1706 91.799 90.6809 121.9672 125.9883 112.0442 120.8443 124.6478 114.5076 112.0628 123.5841 124.3529 110.7266 124.7234 124.5498 122.5725 125.3773 112.0502 122.5731 125.3808 112.0461 112.0439 119.9489 128.0072 112.0389 119.9562 128.0049 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 7 7 6 6 12 12 6 6 13 13 7 7 3 3 4 4 3 3 5 5 6 6 14 14 7 7 15 15 1 1 8 8 2 2 9 9 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 6 6 7 7 6 6 12 12 7 7 13 13 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 4 8 5 9 3 8 10 16 3 9 11 17 10 14 10 14 11 15 11 15 1 12 1 12 2 13 2 13 4 16 4 16 5 17 5 17 -120.233 60.0016 -120.2246 59.9953 -179.7968 -0.0015 -0.0026 -179.9789 -179.7981 0.0031 -0.0119 -179.9798 179.7905 -0.0596 0.0052 -179.8449 179.7986 -0.0457 0.0061 -179.8383 179.9428 -0.0072 -0.2084 179.8416 179.9367 -0.015 -0.2186 179.8297 -179.9423 0.0315 0.006 179.9799 -179.9327 0.032 0.0175 179.9822 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 91 102 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= 4656 NPrTT= 21573 LenC2= 4280 LenP2D= 13510. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 164 RedAO= T EigKep= 1.97D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00374 0.00615 0.01709 0.01797 0.01930 0.01981 0.01995 0.02118 0.02198 0.02216 0.02361 0.02573 0.02804 0.04654 0.14387 0.15482 0.15996 0.16002 0.17057 0.17291 0.19152 0.20171 0.23314 0.23686 0.24048 0.24423 0.24926 0.24999 0.25224 0.26373 0.28163 0.30861 0.31696 0.33446 0.34073 0.35539 0.35639 0.35841 0.35863 0.40711 0.42461 0.46425 0.47335 0.50083 0.54115 RFO step: Lambda=-1.17382078D-07. 1 2 0.00098432 0.00000034 0.00000108 0.00000106 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 3.67646 3.67645 3.43179 3.43161 3.42624 3.39127 3.42656 3.39120 2.62021 2.62020 2.72449 2.06158 2.72451 2.06158 2.61271 2.61269 2.05547 2.05548 1.77247 1.57215 1.57213 2.12785 2.20406 1.94887 2.12789 2.20407 1.94876 1.96088 2.15770 2.16452 1.96096 2.15764 2.16450 2.13173 2.14480 2.00656 2.13174 2.14482 2.00653 1.93614 2.09280 2.25417 1.93621 2.09280 2.25411 -1.19905 2.02349 -1.19732 2.02609 -3.08543 -0.01403 0.01627 -3.11407 -3.08504 -0.01439 0.01681 -3.11375 3.07602 -0.07941 0.00835 3.13610 3.07533 -0.07997 0.00844 3.13633 3.13186 0.00444 0.00417 -3.12325 3.13185 0.00478 0.00402 -3.12304 3.14076 -0.01342 -0.01512 3.11388 3.14050 -0.01342 -0.01574 3.11352 0.00000 0.00000 0.00000 0.00003 -0.00006 0.00004 -0.00011 0.00005 -0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00002 -0.00002 0.00000 0.00000 -0.00010 0.00000 0.00000 -0.00002 0.00000 0.00002 -0.00003 0.00000 0.00003 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00000 0.00002 -0.00003 0.00000 0.00003 0.00002 0.00002 0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00002 -0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00003 -0.00002 -0.00011 -0.00012 -0.00005 0.00007 -0.00012 0.00009 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00043 -0.00005 -0.00004 -0.00005 -0.00003 0.00009 -0.00007 -0.00004 0.00011 -0.00007 0.00002 0.00004 -0.00008 0.00003 0.00005 0.00000 -0.00003 0.00003 -0.00001 -0.00003 0.00004 0.00000 -0.00003 0.00003 -0.00002 -0.00002 0.00004 0.00037 0.00006 0.00059 0.00055 -0.00015 0.00010 -0.00001 0.00014 0.00002 0.00005 -0.00011 0.00010 0.00012 -0.00004 -0.00016 -0.00031 0.00005 -0.00016 0.00003 -0.00019 -0.00029 0.00015 -0.00014 0.00031 -0.00031 -0.00012 -0.00009 0.00010 0.00038 0.00020 -0.00007 -0.00025 0.00035 0.00011 0.00015 -0.00009 0.00007 0.00007 0.00014 0.00028 -0.00019 0.00017 -0.00040 0.00023 -0.00002 0.00000 0.00001 -0.00002 0.00001 -0.00002 -0.00007 -0.00006 -0.00001 -0.00001 -0.00025 0.00004 0.00005 -0.00010 0.00008 0.00002 -0.00018 0.00012 0.00010 -0.00001 -0.00003 0.00005 -0.00008 0.00005 0.00004 0.00007 -0.00012 0.00005 0.00005 -0.00013 0.00009 -0.00011 0.00002 0.00009 -0.00015 0.00002 0.00014 -0.00036 -0.00020 0.00034 -0.00037 -0.00004 -0.00018 0.00034 -0.00030 0.00001 0.00063 -0.00044 -0.00060 -0.00017 0.00044 -0.00002 0.00059 -0.00002 0.00068 -0.00065 0.00005 0.00036 0.00030 -0.00025 -0.00031 0.00043 0.00032 -0.00027 -0.00038 -0.00050 0.00022 -0.00043 0.00029 0.00005 0.00023 0.00017 0.00034 0.00003 0.00005 0.00003 0.00016 -0.00024 0.00024 -0.00052 0.00032 -0.00003 -0.00002 0.00000 -0.00002 0.00000 -0.00002 -0.00007 -0.00006 -0.00001 -0.00002 -0.00068 -0.00001 0.00001 -0.00015 0.00005 0.00011 -0.00025 0.00008 0.00021 -0.00008 -0.00001 0.00009 -0.00016 0.00008 0.00008 0.00006 -0.00014 0.00008 0.00004 -0.00017 0.00013 -0.00011 -0.00001 0.00012 -0.00018 0.00000 0.00018 0.00000 -0.00014 0.00093 0.00018 -0.00020 -0.00008 0.00033 -0.00015 0.00003 0.00067 -0.00055 -0.00049 -0.00006 0.00040 -0.00018 0.00028 0.00004 0.00052 -0.00063 -0.00014 0.00007 0.00045 -0.00039 -0.00001 0.00012 0.00021 -0.00037 -0.00028 -0.00012 0.00042 -0.00050 0.00004 0.00040 0.00034 0.00032 0.00025 3.67649 3.67650 3.43182 3.43177 3.42600 3.39151 3.42604 3.39151 2.62018 2.62018 2.72449 2.06156 2.72451 2.06156 2.61264 2.61264 2.05545 2.05546 1.77179 1.57213 1.57214 2.12770 2.20410 1.94898 2.12764 2.20415 1.94898 1.96080 2.15769 2.16461 1.96080 2.15772 2.16458 2.13179 2.14465 2.00664 2.13178 2.14466 2.00665 1.93603 2.09280 2.25429 1.93603 2.09280 2.25429 -1.19905 2.02335 -1.19640 2.02627 -3.08563 -0.01411 0.01659 -3.11422 -3.08501 -0.01372 0.01626 -3.11424 3.07596 -0.07901 0.00817 3.13638 3.07536 -0.07945 0.00782 3.13619 3.13193 0.00489 0.00378 -3.12326 3.13197 0.00499 0.00366 -3.12332 3.14064 -0.01300 -0.01563 3.11392 3.14091 -0.01309 -0.01542 3.11377 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000108 0.000023 0.003345 0.000985 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.575243e-07 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 4 5 5 6 7 8 8 9 9 10 11 12 13 10 11 6 7 6 12 7 13 8 9 10 14 11 15 12 13 16 17 1.9455 1.9455 1.816 1.8159 1.8131 1.7946 1.8133 1.7945 1.3866 1.3865 1.4417 1.0909 1.4417 1.0909 1.3826 1.3826 1.0877 1.0877 -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 = -0.0001|-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 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 3 3 4 3 3 5 6 6 10 7 7 11 1 1 8 2 2 9 4 4 10 5 5 11 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 7 12 13 4 8 8 5 9 9 10 14 14 11 15 15 8 12 12 9 13 13 10 16 16 11 17 17 101.555 90.0774 90.0764 121.9165 126.2831 111.6621 121.9191 126.2839 111.6558 112.3502 123.627 124.0177 112.355 123.6235 124.0165 122.1393 122.8878 114.9676 122.1395 122.8894 114.9655 110.9327 119.9089 129.1546 110.9367 119.9086 129.1511 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D34 D35 7 7 6 6 12 12 6 6 13 13 7 7 3 3 4 4 3 3 5 5 6 6 14 14 7 7 15 15 1 1 8 8 2 2 9 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 6 6 7 7 6 6 12 12 7 7 13 13 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 4 8 5 9 3 8 10 16 3 9 11 17 10 14 10 14 11 15 11 15 1 12 1 12 2 13 2 13 4 16 4 16 5 17 5 -68.7007 115.9374 -68.6016 116.0862 -176.7821 -0.8039 0.932 -178.4229 -176.7599 -0.8246 0.9632 -178.4046 176.243 -4.5498 0.4783 179.6855 176.2033 -4.5821 0.4837 179.6984 179.4423 0.2543 0.2387 -178.9493 179.4416 0.2737 0.2306 -178.9373 179.9523 -0.7689 -0.8665 178.4123 179.9375 -0.7692 -0.9016 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 352.0885999999999 AuxInfo=1/0/N:8,9,12,13,10,11,6,7,1,2,4,5,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3/rA:17BrBrSSSC3C3C3C3C3C3C3C3HHHH/rB:;;;;s3s4;s3s5;s6;s7;s1s8;s2s9;s4s10;s5s11;s8;s9;s12;s13;/rC:;;;;;;;;;;;;;;;;; 0.000000 7.838853 0.000000 5.699302 5.699231 0.000000 4.406665 6.758655 3.030833 0.000000 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4PZ 5PX 5PY 5PZ 3 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 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 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 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 1.21307 0.80081 1.29895 1.13759 1.23892 0.46513 0.33635 0.41632 0.01946 0.01257 0.01833 1.21305 0.80091 1.29925 1.13789 1.23846 0.46524 0.33644 0.41607 0.01941 0.01262 0.01830 0.74102 1.22738 0.97755 1.00719 1.08047 0.84537 1.78831 1.79643 1.81218 0.21195 0.21119 0.20794 0.57921 0.67640 0.88630 0.17196 0.50468 0.85440 0.74104 1.22735 0.97743 1.00726 1.10179 0.81374 1.79699 1.80049 1.80035 0.21020 0.20961 0.20950 0.69241 0.73849 0.73928 0.43676 0.56854 0.50275 0.74104 1.22736 0.97738 1.00719 1.10292 0.81111 1.79706 1.80064 1.80047 0.21017 0.20950 0.20941 0.69377 0.74169 0.74173 0.43157 0.56687 0.48910 1.17425 0.81409 0.74133 0.71959 0.87943 0.90501 0.87673 0.19628 0.19787 0.18125 1.17425 0.81406 0.74192 0.71662 0.87422 0.90221 0.88689 0.20663 0.19963 0.16795 1.17435 0.81411 0.75624 0.42573 0.85983 0.85208 0.91905 0.01189 -0.00998 0.15123 1.17433 0.81410 0.75591 0.41825 0.86382 0.85606 0.92405 0.00986 -0.01331 0.14328 1.17441 0.81412 0.74977 0.54962 0.87865 0.82751 0.87949 0.09769 0.06016 0.00940 1.17442 0.81411 0.75008 0.55234 0.87811 0.82718 0.87936 0.09878 0.06126 0.01130 1.17427 0.81417 0.75181 0.65330 0.91581 0.84243 0.90783 0.23398 0.15656 0.12228 1.17427 0.81417 0.75147 0.65171 0.91662 0.84359 0.90745 0.23620 0.15873 0.12213 0.51144 0.21188 0.51069 0.20832 0.50729 0.20354 0.50750 0.20372 -0.0667 -0.0351 -0.0312 0.0816 -111.9879 -120.0064 -110.8545 -0.1760 8.9244 -0.0864 2.2950 -5.7235 3.4284 -0.1760 8.9244 -0.0864 -0.3635 25.7456 -0.3723 -0.2893 4.1662 -0.2089 -0.6261 3.2530 -0.1151 0.2466 -5082.4940 -1481.9019 -954.1931 -2.0887 279.9491 -0.4410 -0.2939 118.8198 -0.6315 -1099.1012 -954.0598 -397.8682 -0.7609 6.5283 -0.6699 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 352.0885999999999 AuxInfo=1/0/N:8,9,12,13,10,11,6,7,1,2,4,5,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3/rA:17BrBrSSSC3C3C3C3C3C3C3C3HHHH/rB:;;;;s3s4;s3s5;s6;s7;s1s8;s2s9;s4s10;s5s11;s8;s9;s12;s13;/rC:;;;;;;;;;;;;;;;;; 0.000000 10.396721 0.000000 5.835178 5.835095 0.000000 4.521318 6.679587 3.172812 0.000000 6.674894 4.521328 3.172916 4.594537 0.000000 4.196079 6.702341 1.816024 1.813089 3.658660 0.000000 6.700791 4.196125 1.815931 3.659740 1.813257 2.813662 0.000000 2.974539 7.874090 2.863682 2.658154 4.264385 1.386554 3.893056 0.000000 7.874014 2.974547 2.863602 4.267657 2.658199 3.894246 1.386548 5.115855 0.000000 1.945499 8.628901 4.107753 2.627730 5.240507 2.349784 4.958538 1.441738 6.050208 0.000000 8.627727 1.945495 4.107702 5.243906 2.627751 4.959470 2.349854 6.049516 1.441750 6.903319 0.000000 2.935580 8.206631 4.338733 1.794583 5.471838 2.552766 4.981422 2.381793 5.823353 1.382585 6.667306 0.000000 8.203129 2.935591 4.338694 5.473597 1.794543 4.981291 2.552835 5.821158 2.381769 6.665315 1.382577 6.609094 0.000000 3.175219 8.332243 3.116652 3.715003 4.374153 2.188159 4.214160 1.090940 5.544724 2.242458 6.434871 3.406119 6.079827 0.000000 8.333860 3.175211 3.116557 4.378431 3.715059 4.216090 2.188121 5.545889 1.090942 6.437010 2.242458 6.083368 3.406094 6.047665 0.000000 3.224163 8.815607 5.371755 2.519967 6.350331 3.614776 5.907040 3.434388 6.633645 2.234670 7.401163 1.087706 7.358814 4.414985 6.850396 0.000000 8.811120 3.224130 5.371743 6.351827 2.519931 5.906682 3.614856 6.630993 3.434356 7.398531 2.234634 7.358334 1.087711 6.846324 4.414944 8.046481 0.000000 0.8794939 0.0948817 0.0934800 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= 161 161 161 161 161 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 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= 4656 NPrTT= 21573 LenC2= 4239 LenP2D= 13208. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 164 RedAO= T EigKep= 2.72D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 154 154 155 155 155 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 1 1 -1527.12047850098 -1527.10898160193 0.011496899041 -1527.39406804318 -0.285086441251 -1527.39399107552 0.000076967666 -1527.44058279899 -0.046591723473 -1527.44307203775 -0.002489238761 -1527.44333342747 -0.000261389716 -1527.44334783384 -0.000014406372 -1527.44334834319 -0.000000509347 -1527.44334843074 -0.000000087553 -1527.44334843716 -0.000000006418 -1527.44334843924 -0.000000002082 -1527.44334843928 -0.000000000041 -1527.44334843926 0.000000000025 -1527.44334843930 -0.000000000043 -1527.44334844 15 1.506222792570e+03 -5.534508699020e+03 1.534316269970e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884763. IVT= 101568 IEndB= 101568 NGot= 2818572288 MDV= 2726933506 LenX= 2726933506 LenY= 2726906169 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -2.62439503e-02 -1.38198809e-02 -1.22789471e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 35 35 16 16 16 6 6 6 6 6 6 6 6 1 1 1 1 0.010523500 -0.015990304 -0.010466945 -0.010682479 -0.016075390 0.010417387 -0.010411004 0.034099450 -0.001538520 0.003207806 0.026477338 0.050193654 -0.008780892 0.025502225 -0.055610429 -0.011960500 -0.009405668 -0.028098554 0.041627352 0.018486710 0.025920796 -0.000674059 -0.003933268 -0.010969657 -0.006596371 -0.016957479 0.020852274 -0.009133494 0.008039215 0.004293127 0.005683884 0.005391444 -0.004386947 0.027775656 -0.024780309 -0.001969698 -0.030875933 -0.027304442 0.001498090 -0.001911274 -0.000609568 -0.004252485 0.002085519 -0.000286428 0.003898849 0.004142062 -0.001163930 0.001439728 -0.004019774 -0.001489596 -0.001220669 0.055610429 0.018455459 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1527.46955007242 -1527.46969264339 -0.000142570977 -1527.46969122406 0.000001419337 -1527.46969376620 -0.000002542148 -1527.46969450580 -0.000000739601 -1527.46969456218 -0.000000056377 -1527.46969456321 -0.000000001032 -1527.46969456360 -0.000000000382 -1527.46969456363 -0.000000000031 -1527.46969456362 0.000000000008 -1527.46969456 10 1.505048378188e+03 -5.485805276360e+03 1.510749153331e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884763. IVT= 101568 IEndB= 101568 NGot= 2818572288 MDV= 2726933506 LenX= 2726933506 LenY= 2726906169 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= 13530 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 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 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 V V V V V V V V V V -88.144129 -88.144109 -88.134265 -9.979195 -9.979181 -9.978900 -9.978886 -9.955468 -9.955449 -9.943102 -9.943085 -7.745225 -7.745203 -7.734741 -5.767263 -5.767241 -5.762506 -5.762485 -5.758397 -5.756634 -5.756611 -5.753177 -5.743189 -0.844693 -0.838054 -0.777723 -0.768459 -0.744591 -0.698050 -0.690428 -0.670985 -0.639731 -0.545786 -0.520906 -0.518642 -0.506718 -0.472323 -0.448023 -0.404158 -0.397941 -0.391113 -0.383832 -0.379766 -0.371031 -0.363797 -0.342380 -0.335493 -0.329880 -0.290735 -0.290714 -0.268598 -0.267933 -0.257642 -0.245788 -0.239892 -0.229104 -0.215441 -0.086117 -0.083003 -0.066426 -0.064047 -0.021969 -0.020439 -0.013055 -0.012590 -0.004213 0.014182 0.035734 0.037105 0.049812 0.051580 0.051814 0.055506 0.074403 0.079184 0.107078 0.116512 0.147558 0.148530 0.179523 0.192594 0.239325 0.240430 0.264457 0.268270 0.280676 0.287964 0.300337 0.308178 0.310762 0.313089 0.320591 0.325476 0.345636 0.353576 0.368885 0.376492 0.389754 0.392444 0.402020 0.407388 0.417049 0.431086 0.437125 0.443965 0.452916 0.453255 0.455136 0.460211 0.480970 0.501340 0.504149 0.524443 0.534229 0.556745 0.578435 0.580402 0.602304 0.621299 0.622329 0.629706 0.666407 0.682897 0.718700 0.736728 0.793633 0.799739 0.843878 0.851417 0.899916 0.902042 0.926869 0.933630 0.969402 0.983578 1.182665 1.189965 1.271409 1.287320 5.061487 5.069949 5.081691 5.086948 5.103125 5.105859 5.180804 5.201914 5.209236 7.151127 7.339892 7.453819 7.607315 7.707761 22.273620 22.309666 22.451114 22.466515 22.588269 22.590896 22.682826 22.684268 191.564166 191.627999 191.760330 121.096020 121.096021 121.096129 15.955438 15.956455 15.957787 15.957791 15.954837 15.954849 15.955187 15.955227 18.392594 18.392593 18.393637 17.454556 17.454557 17.460526 17.460526 17.453328 17.471074 17.471084 17.461588 17.474574 1.646341 1.608129 1.137908 0.890840 1.745625 1.871901 1.865671 1.728167 1.986032 1.691173 1.455833 1.435879 1.661852 1.280363 1.413803 1.429412 1.323311 1.541279 1.214645 1.356006 1.306255 1.149468 1.776994 1.849318 1.777849 1.126610 1.059806 0.875661 0.785036 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57.388136 495.158254 495.231990 495.368646 1.505048378188D+03 PT1224S 2017-07-19T05:05:56.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Br Br S S S C C C C C C C C H H H H 0.042494 0.042368 0.420079 0.426006 0.441026 -0.685824 -0.684378 0.045452 0.053650 -0.040827 -0.046920 -0.572430 -0.576326 0.276689 0.280994 0.289168 0.288780 0.00000 -9.97890 -9.97889 -9.95547 -9.95545 -9.94310 -9.94308 -7.74523 -7.74520 -7.73474 -5.76726 -5.76724 -5.76251 -5.76248 -5.75840 -5.75663 -5.75661 -5.75318 -5.74319 -0.84469 -0.83805 -0.77772 -0.76846 -0.74459 -0.69805 -0.69043 -0.67099 -0.63973 -0.54579 -0.52091 -0.51864 -0.50672 -0.47232 -0.44802 -0.40416 -0.39794 -0.39111 -0.38383 -0.37977 -0.37103 -0.36380 -0.34238 -0.33549 -0.32988 -0.29073 -0.29071 -0.26860 -0.26793 -0.25764 -0.24579 -0.23989 -0.22910 -0.21544 -0.08612 -0.08300 -0.06643 -0.06405 -0.02197 -0.02044 -0.01305 -0.01259 -0.00421 0.01418 0.03573 0.03711 0.04981 0.05158 0.05181 0.05551 0.07440 0.07918 0.10708 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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 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 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 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 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 1.21505 0.79157 1.10538 1.35119 1.20276 0.32269 0.52681 0.40167 0.01250 0.02054 0.01674 1.21505 0.79157 1.10661 1.35091 1.20182 0.32394 0.52615 0.40107 0.01251 0.02062 0.01666 0.74107 1.22730 0.97852 1.00669 1.08803 0.87395 1.78740 1.79458 1.81261 0.21209 0.21166 0.20794 0.56591 0.64833 0.89107 0.19541 0.51953 0.87092 0.74109 1.22728 0.97853 1.00693 1.10423 0.83898 1.79601 1.79975 1.79873 0.21065 0.21027 0.21017 0.67523 0.72022 0.71178 0.48242 0.59996 0.54275 0.74109 1.22728 0.97853 1.00693 1.10422 0.83899 1.79621 1.79946 1.79882 0.21062 0.21031 0.21016 0.67771 0.71665 0.71284 0.48874 0.59037 0.54617 1.17447 0.81407 0.73620 0.75060 0.87531 0.83778 0.84463 0.15362 0.22336 0.17774 1.17447 0.81407 0.73622 0.75058 0.87590 0.83658 0.84519 0.15568 0.21980 0.17905 1.17440 0.81414 0.75844 0.45616 0.85341 0.84097 0.91735 -0.05664 0.13477 0.11924 1.17440 0.81414 0.75843 0.45618 0.85266 0.84334 0.91575 -0.05341 0.13216 0.11868 1.17450 0.81414 0.75354 0.53668 0.81334 0.87351 0.85560 0.04059 0.14594 -0.00743 1.17450 0.81414 0.75354 0.53668 0.81312 0.87462 0.85470 0.04305 0.14111 -0.00505 1.17440 0.81416 0.75054 0.67905 0.83510 0.88949 0.87966 0.16050 0.25412 0.09102 1.17440 0.81416 0.75054 0.67904 0.83409 0.89190 0.87829 0.16090 0.25274 0.09200 0.50695 0.21089 0.50695 0.21090 0.50368 0.21164 0.50368 0.21164 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Br Br S S S C C C C C C C C H H H H 0.033110 0.033103 0.366999 0.345037 0.344920 -0.587778 -0.587545 -0.012241 -0.012330 -0.000409 -0.000409 -0.528056 -0.528067 0.282166 0.282149 0.284676 0.284674 0.00000 2.20499808e-03 -2.26293190e-01 1.55110436e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0056 -0.5752 0.0039 0.5752 -118.6097 -115.1621 -112.5272 -0.0005 4.4346 0.0486 -3.1767 0.2709 2.9058 -0.0005 4.4346 0.0486 0.3665 21.9074 0.0219 -0.6186 -15.6203 0.4826 0.1951 8.3541 -0.2509 -20.8278 -7112.2141 -698.4187 -1161.0688 -18.5888 669.2085 -16.0528 3.2137 620.2694 2.2608 -1250.1530 -1290.3153 -302.0670 0.9453 240.0741 -5.7898 0 -1527.4696946 7.072E-9 4.047E-5 -2.3617964,0.2013902,2.1604062,-0.0003704,3.296992,0.0361536 C01 [X(C8H4Br2S3)] 0.002205 -0.2262932 0.0015511 @ 0.000004165 -0.000001985 0.000009432 -0.000003942 -0.000003096 -0.000008251 0.000018221 0.000061478 -0.000001641 -0.000051766 0.000055168 -0.000020607 0.000101382 0.000068482 0.000071512 0.000027708 -0.000053822 0.000017644 -0.000083556 -0.000098525 -0.000072431 -0.000030549 -0.000028984 -0.000014118 0.000033127 -0.000005365 0.000021923 -0.000006280 0.000033531 0.000039369 0.000040854 0.000011365 -0.000028074 0.000044604 -0.000042947 -0.000054891 -0.000090020 -0.000023978 0.000041633 0.000004623 0.000009915 0.000013050 -0.000007433 0.000004761 -0.000009860 -0.000006117 0.000005419 0.000009702 0.000004978 0.000008583 -0.000014392 352.0885999999999 AuxInfo=1/0/N:8,9,12,13,10,11,6,7,1,2,4,5,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3/rA:17BrBrSSSC3C3C3C3C3C3C3C3HHHH/rB:;;;;s3s4;s3s5;s6;s7;s1s8;s2s9;s4s10;s5s11;s8;s9;s12;s13;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000144138 EM64L-G09RevD.01 19-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C8H4Br2S3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 352.0885999999999 0 1 AuxInfo=1/0/N:8,9,12,13,10,11,6,7,1,2,4,5,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3/rA:17BrBrSSSC3C3C3C3C3C3C3C3HHHH/rB:;;;;s3s4;s3s5;s6;s7;s1s8;s2s9;s4s10;s5s11;s8;s9;s12;s13;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25331.inp" -scrdir="/scratch/" chk=000144138-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 000144138 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 79 79 32 32 32 12 12 12 12 12 12 12 12 1 1 1 1 78.9183361 78.9183361 31.9720718 31.9720718 31.9720718 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 0 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| 0.000087 0.000039 0.032360 0.015952 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.058588e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 942.5380683399 164 354 164 57 57 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 0 352.0885999999999 AuxInfo=1/0/N:8,9,12,13,10,11,6,7,1,2,4,5,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3/rA:17BrBrSSSC3C3C3C3C3C3C3C3HHHH/rB:;;;;s3s4;s3s5;s6;s7;s1s8;s2s9;s4s10;s5s11;s8;s9;s12;s13;/rC:;;;;;;;;;;;;;;;;; 0.000000 10.396721 0.000000 5.835178 5.835095 0.000000 4.521318 6.679587 3.172812 0.000000 6.674894 4.521328 3.172916 4.594536 0.000000 4.196080 6.702340 1.816024 1.813089 3.658659 0.000000 6.700791 4.196125 1.815931 3.659739 1.813257 2.813662 0.000000 2.974539 7.874090 2.863681 2.658154 4.264385 1.386553 3.893055 0.000000 7.874014 2.974546 2.863602 4.267658 2.658199 3.894246 1.386548 5.115855 0.000000 1.945500 8.628900 4.107752 2.627729 5.240506 2.349783 4.958537 1.441739 6.050208 0.000000 8.627728 1.945494 4.107701 5.243907 2.627752 4.959470 2.349854 6.049516 1.441749 6.903318 0.000000 2.935580 8.206631 4.338732 1.794583 5.471837 2.552766 4.981421 2.381793 5.823354 1.382585 6.667306 0.000000 8.203129 2.935591 4.338694 5.473597 1.794544 4.981291 2.552835 5.821158 2.381769 6.665315 1.382578 6.609094 0.000000 3.175220 8.332242 3.116651 3.715002 4.374152 2.188159 4.214160 1.090940 5.544724 2.242458 6.434871 3.406119 6.079826 0.000000 8.333861 3.175210 3.116557 4.378431 3.715059 4.216090 2.188121 5.545888 1.090942 6.437010 2.242458 6.083368 3.406094 6.047665 0.000000 3.224164 8.815607 5.371755 2.519967 6.350331 3.614776 5.907040 3.434388 6.633645 2.234670 7.401163 1.087707 7.358815 4.414985 6.850396 0.000000 8.811121 3.224130 5.371743 6.351827 2.519931 5.906682 3.614857 6.630993 3.434356 7.398531 2.234635 7.358334 1.087711 6.846324 4.414944 8.046482 0.000000 C8H4Br2S3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 352.0885999999999 AuxInfo=1/0/N:8,9,12,13,10,11,6,7,1,2,4,5,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3/rA:17BrBrSSSC3C3C3C3C3C3C3C3HHHH/rB:;;;;s3s4;s3s5;s6;s7;s1s8;s2s9;s4s10;s5s11;s8;s9;s12;s13;/rC:;;;;;;;;;;;;;;;;; 0.8794940 0.0948817 0.0934800 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= 4656 NPrTT= 21573 LenC2= 4239 LenP2D= 13208. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 164 RedAO= T EigKep= 2.72D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 154 155 155 155 155 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 1 1 -1527.18620375093 -1527.15861831477 0.027585436156 -1527.41145862836 -0.252840313592 -1527.40438408124 0.007074547122 -1527.45040874193 -0.046024660691 -1527.46930147943 -0.018892737497 -1527.46965447474 -0.000352995317 -1527.46967362926 -0.000019154512 -1527.46967566568 -0.000002036419 -1527.46967592234 -0.000000256664 -1527.46967593006 -0.000000007723 -1527.46967593038 -0.000000000316 -1527.46967593041 -0.000000000035 -1527.46967593041 0.000000000007 -1527.46967593040 0.000000000004 -1527.46967593 15 1.505048435797e+03 -5.485805426957e+03 1.510749246889e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=93884695. IVT= 101500 IEndB= 101500 NGot= 939524096 MDV= 847885382 LenX= 847885382 LenY= 847858045 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= 13530 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= 939523758 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=93788721. 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= 13530 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. 53 vectors produced by pass 0 Test12= 1.13D-14 1.85D-09 XBig12= 4.76D+02 9.70D+00. AX will form 53 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 1.13D-14 1.85D-09 XBig12= 9.65D+01 2.33D+00. 51 vectors produced by pass 2 Test12= 1.13D-14 1.85D-09 XBig12= 1.72D+00 2.70D-01. 51 vectors produced by pass 3 Test12= 1.13D-14 1.85D-09 XBig12= 4.07D-03 7.10D-03. 51 vectors produced by pass 4 Test12= 1.13D-14 1.85D-09 XBig12= 1.79D-06 1.80D-04. 14 vectors produced by pass 5 Test12= 1.13D-14 1.85D-09 XBig12= 2.25D-10 1.57D-06. 3 vectors produced by pass 6 Test12= 1.13D-14 1.85D-09 XBig12= 3.91D-14 2.76D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 274 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 167.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 269.801 23.877 129.223 0.076 0.056 104.602 445.351 82.590 283.577 0.269 0.179 211.096 (Enter /mnt/data/applications/G09/g09/l716.exe) PT691.100S 2017-07-19T05:09:10.000+02:00 -88.14413 -88.14411 -88.13426 -9.97919 -9.97918 -9.97890 -9.97889 -9.95547 -9.95545 -9.94310 -9.94308 -7.74522 -7.74520 -7.73474 -5.76726 -5.76724 -5.76250 -5.76248 -5.75840 -5.75663 -5.75661 -5.75317 -5.74319 -0.84469 -0.83805 -0.77772 -0.76846 -0.74459 -0.69805 -0.69043 -0.67099 -0.63973 -0.54579 -0.52091 -0.51864 -0.50672 -0.47232 -0.44802 -0.40416 -0.39794 -0.39111 -0.38383 -0.37977 -0.37103 -0.36379 -0.34238 -0.33549 -0.32988 -0.29074 -0.29072 -0.26860 -0.26794 -0.25764 -0.24579 -0.23989 -0.22911 -0.21544 -0.08612 -0.08300 -0.06642 -0.06405 -0.02197 -0.02043 -0.01305 -0.01258 -0.00422 0.01418 0.03573 0.03710 0.04982 0.05159 0.05182 0.05552 0.07441 0.07919 0.10708 0.11652 0.14756 0.14854 0.17953 0.19260 0.23934 0.24044 0.26447 0.26827 0.28073 0.28799 0.30035 0.30818 0.31076 0.31313 0.32058 0.32552 0.34564 0.35357 0.36887 0.37649 0.38976 0.39245 0.40203 0.40740 0.41705 0.43111 0.43714 0.44400 0.45295 0.45328 0.45516 0.46023 0.48098 0.50135 0.50415 0.52445 0.53420 0.55673 0.57844 0.58044 0.60232 0.62131 0.62231 0.62970 0.66640 0.68291 0.71870 0.73670 0.79363 0.79972 0.84390 0.85143 0.89991 0.90204 0.92687 0.93362 0.96939 0.98357 1.18268 1.18997 1.27142 1.28733 5.06148 5.06994 5.08168 5.08694 5.10312 5.10587 5.18080 5.20190 5.20923 7.15112 7.33989 7.45382 7.60729 7.70774 22.27362 22.30967 22.45111 22.46652 22.58827 22.59090 22.68283 22.68427 191.56417 191.62800 191.76033 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Br Br S S S C C C C C C C C H H H H 0.033108 0.033103 0.367007 0.344959 0.344857 -0.587724 -0.587510 -0.012250 -0.012338 -0.000444 -0.000440 -0.527980 -0.527992 0.282165 0.282149 0.284669 0.284664 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 S S S C C C C C C C C 0.033108 0.033103 0.367007 0.344959 0.344857 -0.587724 -0.587510 0.269914 0.269810 -0.000444 -0.000440 -0.243311 -0.243328 0.00000 6.30427787e-04 5.81647835e-04 -2.26241357e-01 2.69800872e+02 2.38768328e+01 1.29223420e+02 7.64094485e-02 5.56809777e-02 1.04601975e+02 -7.9947 -3.7237 0.0021 0.0022 0.0023 3.1357 10.6521 14.6537 37.6016 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 10.6115 14.5366 37.6015 104.9390 130.3277 157.0779 168.8342 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