Gaussian 09 GINC-KIMIK2070 CBGUSER 000177579 EM64L-G09RevD.01 14-Sep-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 359.7777 0 1 AuxInfo=1/0/N:12,10,8,9,11,3,1,2,7,6,5,4/CRV:2.3,3.3,4.3,5.3,9.2,11.1/rA:15BrBrBrOO1NN2C3C3C3C3CHHH/rB:;;;;;;s1s6;s2s6s7;s3s7s8;s4s5s6;s4;s12;s12;s12;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31126.inp" -scrdir="/scratch/" chk=000177579.chk nprocshared=4 mem=3GB #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 000177579 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 79 79 79 16 16 14 14 12 12 12 12 12 1 1 1 78.9183361 78.9183361 78.9183361 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 3 3 3 0 0 2 2 0 0 0 0 0 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 (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 1 2 3 4 4 5 6 6 6 7 7 8 12 12 12 8 9 10 11 12 11 8 9 11 9 10 10 13 14 15 1.904 1.915 1.8886 1.3557 1.4305 1.2204 1.3773 1.3784 1.3943 1.3139 1.367 1.3748 1.0932 1.0943 1.0942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 8 8 9 9 1 1 6 2 2 6 3 3 7 4 4 5 4 4 4 13 13 14 4 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 12 9 11 11 10 6 10 10 6 7 7 7 8 8 5 6 6 13 14 15 14 15 15 115.0269 105.777 128.4987 125.7243 104.7591 130.4367 123.8814 105.6819 128.3501 119.0084 112.6412 121.0257 127.8334 111.1408 129.2676 109.9979 120.7345 108.1352 110.2513 110.2495 108.7362 108.7332 110.6696 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 11 11 11 9 9 11 11 8 8 11 11 8 8 9 9 10 10 9 9 1 1 6 6 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 11 11 12 12 12 8 8 8 8 9 9 9 9 11 11 11 11 9 9 10 10 10 10 10 10 5 6 13 14 15 1 10 1 10 2 7 2 7 4 5 4 5 2 6 3 8 3 7 3 7 0.0129 -179.9765 -179.9845 61.2574 -61.231 179.9622 0.0306 -0.0402 -179.9719 -179.8412 -0.029 0.1611 179.9734 -0.0047 -179.9951 179.9924 0.002 179.8458 0.0142 -179.8888 0.0064 -0.0748 -179.9612 179.8625 -0.0238 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 73 100 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 15 15 15 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= 2850 NPrTT= 13911 LenC2= 2771 LenP2D= 9941. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 129 RedAO= T EigKep= 1.60D-03 NBF= 129 NBsUse= 129 1.00D-06 EigRej= -1.00D+00 NBFU= 129 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01289 0.01767 0.01918 0.01942 0.02098 0.02163 0.02241 0.02278 0.02334 0.02420 0.10164 0.10823 0.13164 0.16000 0.16048 0.17512 0.18192 0.18936 0.20310 0.24207 0.25000 0.25000 0.25000 0.25000 0.25628 0.28331 0.33301 0.34327 0.34427 0.35062 0.42721 0.44236 0.49235 0.49973 0.50289 0.53976 0.60954 0.64614 0.94900 RFO step: Lambda=-9.51217075D-06 EMin= 1.28860357D-02 1 2 3 0.00124018 0.00000111 0.00000000 0.00000074 0.00000016 0.00000016 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 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 3.60368 3.60820 3.61524 2.59597 2.80740 2.35079 2.72242 2.69689 2.72041 2.51319 2.63523 2.62606 2.07464 2.08295 2.08295 2.01045 1.83103 2.26843 2.18373 1.85059 2.23558 2.20849 1.83912 2.19987 2.12739 1.95593 2.11287 2.22220 1.94812 2.18934 1.92541 2.16844 1.82000 1.91855 1.91855 1.94555 1.94556 1.91380 -0.00017 -3.14139 -3.14139 1.05430 -1.05389 3.14153 0.00003 -0.00033 3.14135 -3.14156 -0.00003 0.00029 -3.14137 0.00031 -3.14092 3.14158 0.00035 3.14155 0.00002 3.14157 0.00000 0.00009 -3.14152 -3.14159 -0.00002 0.00031 0.00025 0.00018 0.00018 0.00057 -0.00038 -0.00010 -0.00052 -0.00116 -0.00054 -0.00025 0.00008 -0.00002 -0.00008 -0.00008 -0.00017 0.00009 0.00006 -0.00015 0.00036 0.00012 -0.00009 -0.00003 0.00014 -0.00008 -0.00007 0.00017 0.00017 -0.00035 0.00013 0.00015 -0.00028 -0.00005 -0.00001 0.00000 -0.00006 -0.00006 0.00017 0.00001 -0.00001 0.00000 0.00010 -0.00010 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00015 0.00038 0.00015 0.00000 0.00039 -0.00016 0.00000 0.00008 -0.00024 -0.00011 -0.00015 -0.00028 -0.00010 -0.00010 -0.00010 -0.00013 -0.00017 -0.00043 0.00060 0.00022 -0.00018 -0.00006 0.00024 0.00043 -0.00033 -0.00010 0.00016 0.00002 -0.00019 -0.00029 0.00009 0.00020 0.00020 -0.00004 -0.00004 -0.00010 -0.00010 0.00008 -0.00003 0.00004 0.00000 0.00002 -0.00003 -0.00002 0.00000 0.00000 0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00004 0.00002 -0.00001 0.00005 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00179 0.00135 0.00097 0.00042 0.00169 -0.00040 -0.00008 -0.00113 -0.00276 -0.00106 -0.00047 0.00021 -0.00008 -0.00027 -0.00027 -0.00094 0.00033 0.00039 -0.00072 0.00124 0.00022 -0.00030 0.00008 0.00050 0.00002 -0.00052 0.00059 0.00054 -0.00113 0.00067 0.00059 -0.00126 -0.00081 -0.00006 -0.00003 -0.00045 -0.00046 0.00166 0.00070 -0.00073 -0.00003 0.00098 -0.00103 -0.00004 -0.00011 0.00012 0.00006 0.00008 0.00010 -0.00008 -0.00005 0.00061 -0.00079 0.00081 -0.00060 -0.00003 -0.00006 0.00002 -0.00002 -0.00003 0.00001 0.00004 0.00008 0.00163 0.00173 0.00112 0.00042 0.00209 -0.00057 -0.00008 -0.00105 -0.00300 -0.00117 -0.00062 -0.00007 -0.00018 -0.00036 -0.00037 -0.00107 0.00016 -0.00004 -0.00011 0.00146 0.00003 -0.00036 0.00032 0.00093 -0.00031 -0.00062 0.00075 0.00057 -0.00132 0.00038 0.00068 -0.00106 -0.00060 -0.00010 -0.00007 -0.00055 -0.00056 0.00174 0.00067 -0.00069 -0.00003 0.00100 -0.00106 -0.00006 -0.00011 0.00013 0.00008 0.00009 0.00011 -0.00008 -0.00007 0.00057 -0.00077 0.00079 -0.00055 -0.00004 -0.00006 0.00004 -0.00001 -0.00003 0.00003 0.00002 0.00008 3.60532 3.60994 3.61636 2.59639 2.80949 2.35023 2.72235 2.69584 2.71742 2.51202 2.63462 2.62599 2.07446 2.08258 2.08258 2.00938 1.83118 2.26838 2.18362 1.85205 2.23561 2.20814 1.83944 2.20080 2.12708 1.95531 2.11362 2.22277 1.94680 2.18972 1.92609 2.16738 1.81939 1.91846 1.91848 1.94500 1.94500 1.91554 0.00050 3.14110 -3.14142 1.05530 -1.05495 3.14148 -0.00008 -0.00020 3.14143 -3.14147 0.00007 0.00020 -3.14144 0.00088 3.14150 -3.14081 -0.00020 3.14151 -0.00004 -3.14158 -0.00002 0.00006 -3.14149 -3.14157 0.00006 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001164 0.000229 0.003893 0.001240 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.112743e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 2 3 4 4 5 6 6 6 7 7 8 12 12 12 8 9 10 11 12 11 8 9 11 9 10 10 13 14 15 1.907 1.9094 1.9131 1.3737 1.4856 1.244 1.4406 1.4271 1.4396 1.3299 1.3945 1.3897 1.0979 1.1022 1.1022 -DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0006|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = -0.0005|-DE/DX = -0.0012|-DE/DX = -0.0005|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 11 8 8 9 9 1 1 6 2 2 6 3 3 7 4 4 5 4 4 4 13 13 14 4 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 12 9 11 11 10 6 10 10 6 7 7 7 8 8 5 6 6 13 14 15 14 15 15 115.1901 104.9102 129.9713 125.1186 106.0311 128.0891 126.5373 105.3736 126.0432 121.8905 112.0663 121.0585 127.3227 111.6189 125.4399 110.3177 124.2423 104.2781 109.925 109.9248 111.4717 111.4724 109.6524 -DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 12 12 11 11 11 9 9 11 11 8 8 11 11 8 8 9 9 10 10 9 9 1 1 6 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 11 11 12 12 12 8 8 8 8 9 9 9 9 11 11 11 11 9 9 10 10 10 10 10 5 6 13 14 15 1 10 1 10 2 7 2 7 4 5 4 5 2 6 3 8 3 7 3 -0.0097 180.0114 -179.9886 60.407 -60.3834 179.9967 0.0017 -0.0188 179.9862 -179.9981 -0.002 0.0164 -179.9874 0.0176 180.0384 -180.0007 0.0201 179.9977 0.0014 -180.0015 -0.0002 0.0052 -179.9961 -179.9996 -DE/DX = 0.0|-DE/DX = 0.0|-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|-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 0 359.7777 AuxInfo=1/0/N:12,10,8,9,11,3,1,2,7,6,5,4/CRV:2.3,3.3,4.3,5.3,9.2,11.1/rA:15BrBrBrOO1NN2C3C3C3C3CHHH/rB:;;;;;;s1s6;s2s6s7;s3s7s8;s4s5s6;s4;s12;s12;s12;/rC:;;;;;;;;;;;;;;; 0.000000 5.910827 0.000000 3.595700 5.641169 0.000000 2.884337 4.743275 5.632083 0.000000 4.718493 2.988606 6.313258 2.328482 0.000000 2.987300 2.973648 4.047303 2.252742 2.274376 0.000000 4.090871 2.798855 2.845463 4.464845 4.108896 2.240663 0.000000 1.903991 4.079558 2.939689 2.722361 3.576537 1.377309 2.261476 0.000000 4.077559 1.914966 3.937263 3.580027 2.823698 1.378391 1.313873 2.197568 0.000000 2.904076 3.961283 1.888571 4.048697 4.438602 2.193310 1.366992 1.374779 2.123685 0.000000 3.498556 3.400841 5.370263 1.355700 1.220430 1.394294 3.574590 2.496375 2.467455 3.560789 0.000000 4.079614 5.630107 7.053984 1.430479 2.755804 3.568696 5.808839 4.152724 4.801217 5.474575 2.350534 0.000000 4.051574 6.628993 7.368818 2.053022 3.824975 4.305603 6.506025 4.601893 5.624613 5.972169 3.261344 1.093216 0.000000 4.736571 5.647996 7.547123 2.080216 2.758753 3.925567 6.116913 4.650665 5.037490 5.910318 2.650968 1.094258 1.777927 0.000000 4.736643 5.646522 7.546517 2.080166 2.758234 3.925651 6.116978 4.650980 5.037572 5.910469 2.650731 1.094220 1.777864 1.800000 0.000000 0.4371744 0.2812353 0.1713298 -10.03371 -10.01211 -9.99484 -9.97842 -1.08998 -1.01911 -1.00118 -0.88917 -0.81252 -0.77973 -0.76902 -0.72734 -0.69154 -0.63577 -0.58791 -0.54488 -0.52997 -0.49941 -0.45512 -0.45143 -0.44717 -0.42012 -0.41564 -0.39827 -0.39664 -0.35405 -0.33018 -0.32011 -0.30035 -0.29857 -0.28675 -0.28299 -0.27076 -0.26321 -0.25653 -0.25350 -0.21830 -0.09920 -0.08922 -0.05206 -0.03819 -0.01557 -0.01210 0.01349 0.02878 0.03232 0.03776 0.04960 0.05602 0.05877 0.06299 0.06644 0.08115 0.10636 0.12351 0.13402 0.15741 0.15783 0.17267 0.19617 0.20493 0.22374 0.24449 0.25076 0.25520 0.28184 0.29510 0.31280 0.31288 0.32667 0.33436 0.34340 0.35408 0.37124 0.39953 0.40176 0.42456 0.43003 0.43382 0.44190 0.45305 0.46403 0.47588 0.48103 0.49003 0.50833 0.52443 0.54295 0.56771 0.60136 0.60215 0.65117 0.68409 0.68426 0.71480 0.72552 0.77697 0.79825 0.83065 0.86660 0.91418 0.92722 0.97270 0.98396 1.02846 1.03654 1.10340 1.18788 1.34247 1.40864 1.63062 1.69357 7.17834 8.60519 9.13563 22.30660 22.35385 22.41415 22.48734 22.62746 31.41964 31.51716 41.47106 41.50858 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 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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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 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 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 1.21618 0.79910 1.39716 0.88412 1.36799 0.49087 0.14667 0.53341 0.01881 0.01016 0.01614 1.21793 0.78604 1.38624 0.90224 1.36078 0.46925 0.15453 0.53122 0.02430 0.01483 0.01331 1.21446 0.80225 1.00934 1.29396 1.36409 0.22390 0.43487 0.53521 0.00791 0.01976 0.01544 1.13230 0.85934 0.94917 0.87052 1.07849 1.10903 1.27285 0.24008 0.26920 0.46603 1.13251 0.85913 0.97806 0.84846 1.24321 1.11871 1.03199 0.35663 0.25904 0.36870 1.15911 0.83099 0.83749 0.66471 1.00575 0.99102 1.14540 0.07700 0.00455 0.39972 1.15976 0.83024 0.88881 0.76198 1.04787 1.00301 0.88500 0.06996 -0.01065 0.26577 1.17427 0.81421 0.73489 0.58086 0.86641 0.79183 0.93280 0.02019 -0.11540 0.25286 1.17427 0.81437 0.75686 0.51228 0.86188 0.81062 0.89804 0.18928 -0.03448 0.22572 1.17428 0.81418 0.74136 0.63917 0.85669 0.85018 0.89083 -0.04341 0.04883 0.25117 1.17436 0.81435 0.80204 0.08141 0.86334 0.85753 0.80626 0.05876 0.03731 0.14323 1.17427 0.81433 0.75167 0.66706 0.67756 0.99604 0.99469 0.04062 0.19673 0.19258 0.51385 0.23596 0.51292 0.23590 0.51293 0.23586 -4.2488 -2.8142 0.0040 5.0962 -91.8004 -94.6450 -95.2830 4.2368 0.0053 0.0053 2.1090 -0.7355 -1.3735 4.2368 0.0053 0.0053 -148.7517 20.0666 -0.1507 -42.4142 -36.0220 -0.0006 -39.5788 9.5769 0.0246 -0.0119 -2260.8981 -1864.3705 -120.9587 152.3653 -0.0269 117.8953 0.0697 -0.2225 -0.0957 -750.5381 -428.5629 -376.1338 -0.1085 -0.0637 41.8178 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 359.7777 AuxInfo=1/0/N:12,10,8,9,11,3,1,2,7,6,5,4/CRV:2.3,3.3,4.3,5.3,9.2,11.1/rA:15BrBrBrOO1NN2C3C3C3C3CHHH/rB:;;;;;;s1s6;s2s6s7;s3s7s8;s4s5s6;s4;s12;s12;s12;/rC:;;;;;;;;;;;;;;; 0.000000 5.953200 0.000000 3.684905 5.731679 0.000000 2.969508 4.761240 5.795155 0.000000 4.808007 3.046584 6.497909 2.327326 0.000000 3.016885 2.981463 4.130919 2.309301 2.373872 0.000000 4.151512 2.845605 2.890908 4.572879 4.259175 2.287240 0.000000 1.906988 4.141750 2.968984 2.848013 3.733859 1.440645 2.302981 0.000000 4.147291 1.909379 4.008106 3.677530 2.963813 1.427133 1.329924 2.273807 0.000000 2.953493 4.023557 1.913104 4.175825 4.599079 2.251242 1.394506 1.389651 2.176617 0.000000 3.564085 3.398555 5.504473 1.373730 1.243987 1.439581 3.660295 2.610066 2.544182 3.666474 0.000000 4.224519 5.677280 7.273770 1.485614 2.747358 3.679544 5.966760 4.333426 4.945253 5.656112 2.414836 0.000000 4.134254 6.651027 7.529790 2.053489 3.807354 4.362010 6.612705 4.712447 5.724237 6.093158 3.286786 1.097851 0.000000 4.881415 5.679801 7.759337 2.130281 2.734551 4.029805 6.264258 4.827680 5.169683 6.084538 2.707297 1.102248 1.818275 0.000000 4.881922 5.679437 7.759837 2.130278 2.734346 4.029819 6.264403 4.828001 5.169645 6.084865 2.707124 1.102247 1.818282 1.801973 0.000000 0.4207914 0.2722878 0.1654921 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= 128 128 128 128 128 MxSgAt= 15 MxSgA2= 15. 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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= 2850 NPrTT= 13911 LenC2= 2765 LenP2D= 9845. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 129 RedAO= T EigKep= 1.79D-03 NBF= 129 NBsUse= 129 1.00D-06 EigRej= -1.00D+00 NBFU= 129 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= 127 128 128 128 128 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 1 1 -491.580425692085 -491.368963838366 0.211461853718 -491.734016989214 -0.365053150848 -491.774201735703 -0.040184746489 -491.789897009648 -0.015695273945 -491.792966280775 -0.003069271128 -491.793283719954 -0.000317439179 -491.793311914228 -0.000028194274 -491.793318499967 -0.000006585738 -491.793319029779 -0.000000529812 -491.793319090636 -0.000000060857 -491.793319098476 -0.000000007840 -491.793319100050 -0.000000001574 -491.793319100146 -0.000000000095 -491.793319100155 -0.000000000009 -491.793319100 15 4.640503246947e+02 -2.365577254743e+03 7.940941179597e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=36326791. IVT= 70051 IEndB= 70051 NGot= 402653184 MDV= 367424829 LenX= 367424829 LenY= 367407747 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= 8385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -1.67159739e+00 -1.10718544e+00 1.55945178e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 35 35 35 8 8 7 7 6 6 6 6 6 1 1 1 -0.001668169 -0.004783746 -0.000012653 -0.003512065 0.000829005 -0.000055741 0.009823265 -0.005562042 -0.000036582 0.011597843 -0.005758134 -0.000000215 -0.033434998 0.022631589 0.000010991 -0.013281156 -0.001911357 -0.000043220 0.014579562 0.011013570 -0.000033887 0.020292629 -0.040158977 0.000057771 0.001764761 0.043501299 0.000122506 0.016742561 -0.011468890 0.000017675 0.007149260 -0.005543603 -0.000040330 -0.026308794 -0.006948948 0.000001600 0.004309603 -0.005020249 -0.000001664 -0.004019926 0.004582380 -0.003106799 -0.004034374 0.004598103 0.003120548 0.043501299 0.013140011 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -491.805920084864 -491.806013685278 -0.000093600414 -491.806002187036 0.000011498242 -491.806018021729 -0.000015834693 -491.806018237574 -0.000000215845 -491.806018376391 -0.000000138816 -491.806018396285 -0.000000019894 -491.806018398019 -0.000000001734 -491.806018398100 -0.000000000081 -491.806018398113 -0.000000000013 -491.806018398111 0.000000000002 -491.806018398 11 4.632734822248e+02 -2.338874552591e+03 7.814030224077e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=36326791. IVT= 70051 IEndB= 70051 NGot= 402653184 MDV= 367424829 LenX= 367424829 LenY= 367407747 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= 8385 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 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 -18.848405 -18.799646 -14.123150 -14.038847 -10.100516 -10.039139 -10.019283 -10.002199 -9.980878 -1.065381 -0.989169 -0.978604 -0.870065 -0.809949 -0.781770 -0.767971 -0.710750 -0.683991 -0.623881 -0.572752 -0.538453 -0.517930 -0.477928 -0.449256 -0.441519 -0.436665 -0.419087 -0.414284 -0.398585 -0.390164 -0.353594 -0.329521 -0.313734 -0.296208 -0.294843 -0.287565 -0.284485 -0.270901 -0.264382 -0.260225 -0.255038 -0.220003 -0.102223 -0.090248 -0.057940 -0.049742 -0.025417 -0.020436 0.002683 0.024041 0.033148 0.034134 0.047675 0.055436 0.055856 0.062475 0.066196 0.078990 0.089546 0.102597 0.119892 0.150360 0.154189 0.160292 0.185587 0.209920 0.210580 0.239494 0.244329 0.250771 0.270877 0.292014 0.305212 0.312849 0.324065 0.333855 0.345122 0.348400 0.354660 0.386962 0.401312 0.404794 0.422281 0.430041 0.430077 0.438718 0.462402 0.468582 0.469698 0.474379 0.497341 0.508808 0.534590 0.569552 0.597055 0.602783 0.649832 0.680265 0.681144 0.713726 0.723482 0.763495 0.792248 0.828452 0.859990 0.899526 0.921308 0.967126 0.994468 1.021778 1.039921 1.093046 1.171342 1.339065 1.398084 1.626032 1.688379 7.085042 8.469466 9.022839 22.289459 22.340758 22.396310 22.478123 22.607291 31.414924 31.506723 41.466433 41.509112 29.115506 29.116532 22.045539 22.045604 15.958823 15.958371 15.958394 15.956553 15.958461 2.423516 2.013118 2.650087 2.092225 0.912452 0.650167 0.685182 1.756288 1.519260 1.808154 1.637123 1.689365 1.738843 1.335915 1.565522 1.780103 1.201206 1.233222 1.720480 1.186206 1.369756 1.909150 0.891857 1.407057 1.602782 2.269777 0.881192 1.114144 1.116717 1.083977 1.565955 1.531571 1.180588 2.055501 1.570641 1.619337 1.566652 2.319773 1.853952 1.974892 0.694461 0.190122 0.509422 0.357822 0.519879 0.203631 0.425599 0.211675 0.479929 1.923040 2.218440 1.409249 1.178777 1.470496 1.564562 2.192082 1.025642 1.871500 1.638148 1.406162 1.215800 2.054269 1.432718 1.539280 1.316752 1.518233 1.430438 1.358682 1.648576 1.905486 1.979924 1.457294 2.086759 2.419967 1.014025 1.766576 1.313297 1.023851 3.027036 1.752664 1.025528 2.020201 2.672388 2.037949 2.119936 2.260789 1.893932 1.921734 2.332237 2.645624 2.390508 2.402939 2.585981 2.664496 2.898257 2.636482 2.816982 2.572371 2.839863 2.793869 2.508720 2.574379 2.803571 3.209405 3.924559 4.156365 5.109520 5.388812 3.269395 3.561823 3.733402 57.387349 57.392005 57.384853 57.390387 57.384866 80.068947 80.062907 105.848989 105.841847 4.632734822248D+02 PT472.500S 2017-09-14T14:58:08.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Br Br Br O O N N C C C C C H H H 0.119397 0.139329 0.078798 -0.247003 -0.196432 -0.115741 0.098250 -0.052908 -0.208837 -0.223286 0.361412 -0.505560 0.250192 0.251184 0.251205 0.00000 -10.03914 -10.01928 -10.00220 -9.98088 -1.06538 -0.98917 -0.97860 -0.87007 -0.80995 -0.78177 -0.76797 -0.71075 -0.68399 -0.62388 -0.57275 -0.53845 -0.51793 -0.47793 -0.44926 -0.44152 -0.43667 -0.41909 -0.41428 -0.39859 -0.39016 -0.35359 -0.32952 -0.31373 -0.29621 -0.29484 -0.28757 -0.28448 -0.27090 -0.26438 -0.26023 -0.25504 -0.22000 -0.10222 -0.09025 -0.05794 -0.04974 -0.02542 -0.02044 0.00268 0.02404 0.03315 0.03413 0.04768 0.05544 0.05586 0.06248 0.06620 0.07899 0.08955 0.10260 0.11989 0.15036 0.15419 0.16029 0.18559 0.20992 0.21058 0.23949 0.24433 0.25077 0.27088 0.29201 0.30521 0.31285 0.32406 0.33385 0.34512 0.34840 0.35466 0.38696 0.40131 0.40479 0.42228 0.43004 0.43008 0.43872 0.46240 0.46858 0.46970 0.47438 0.49734 0.50881 0.53459 0.56955 0.59705 0.60278 0.64983 0.68026 0.68114 0.71373 0.72348 0.76350 0.79225 0.82845 0.85999 0.89953 0.92131 0.96713 0.99447 1.02178 1.03992 1.09305 1.17134 1.33907 1.39808 1.62603 1.68838 7.08504 8.46947 9.02284 22.28946 22.34076 22.39631 22.47812 22.60729 31.41492 31.50672 41.46643 41.50911 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 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5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 1.21665 0.80042 1.39087 0.88896 1.36913 0.48635 0.14914 0.53178 0.01834 0.00929 0.01554 1.21830 0.78718 1.36902 0.91860 1.36181 0.45473 0.16184 0.52824 0.02320 0.01390 0.01223 1.21565 0.80048 0.99748 1.29546 1.36602 0.22295 0.44115 0.53783 0.00761 0.02006 0.01525 1.13238 0.85928 0.95255 0.88809 1.05372 1.10436 1.26614 0.25640 0.28320 0.47172 1.13256 0.85909 0.98026 0.85885 1.20438 1.13315 1.03571 0.34541 0.28233 0.37866 1.15926 0.83098 0.83176 0.72862 0.96815 0.95950 1.13912 0.11643 0.04848 0.41637 1.15982 0.83023 0.89018 0.78221 1.03781 0.98752 0.88386 0.07913 0.01086 0.27375 1.17439 0.81423 0.73838 0.58295 0.84253 0.77636 0.92146 0.02081 -0.10876 0.25856 1.17438 0.81439 0.76095 0.50531 0.84919 0.79833 0.88288 0.16957 -0.03322 0.23217 1.17435 0.81423 0.74133 0.64203 0.84220 0.83736 0.88307 -0.03571 0.04795 0.25313 1.17448 0.81438 0.80367 0.11305 0.84509 0.84125 0.79017 0.06221 0.04264 0.15114 1.17438 0.81431 0.75429 0.68147 0.64952 0.98731 0.98815 0.04456 0.19273 0.19620 0.51170 0.24197 0.50878 0.23762 0.50878 0.23762 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Br Br Br O O N N C C C C C H H H 0.123533 0.150969 0.080069 -0.267845 -0.210402 -0.198669 0.064633 -0.020911 -0.153955 -0.199955 0.361915 -0.482920 0.246336 0.253600 0.253602 0.00000 -1.61395831e+00 -1.07628458e+00 3.83478141e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.1023 -2.7356 0.0010 4.9308 -91.0711 -93.6562 -95.7890 3.8580 -0.0016 0.0019 2.4344 -0.1508 -2.2836 3.8580 -0.0016 0.0019 -158.7816 21.4125 -0.0166 -45.8641 -37.6884 0.0012 -42.0750 10.0065 0.0009 0.0003 -2382.4278 -1874.0831 -121.6775 159.9558 0.0793 125.4226 0.0144 0.1302 0.0257 -779.8431 -455.7042 -379.4695 0.0225 0.0328 45.2233 0 -491.8060184 5.966E-9 3.134E-4 1.8098876,-0.1121092,-1.6977784,2.8683425,-0.0012094,0.0013988 C01 [X(C5H3Br3N2O2)] -1.6139583 -1.0762846 0.0003835 @ -0.000007796 -0.000320692 -0.000000661 -0.000019220 0.000250217 0.000000730 0.000154044 -0.000088903 0.000000273 0.000568225 -0.000233874 0.000014740 0.000365315 -0.000211737 0.000019530 -0.000615457 0.000356984 0.000001313 -0.000874566 -0.000292027 -0.000000558 -0.000282012 0.000515441 0.000007294 0.000157022 -0.000567337 0.000003726 0.000328364 0.000178700 -0.000001558 0.000807729 0.000347967 -0.000046117 -0.000726484 0.000340667 0.000001373 -0.000003733 0.000027532 0.000000450 0.000075202 -0.000150636 -0.000017282 0.000073369 -0.000152303 0.000016749 359.7777 AuxInfo=1/0/N:12,10,8,9,11,3,1,2,7,6,5,4/CRV:2.3,3.3,4.3,5.3,9.2,11.1/rA:15BrBrBrOO1NN2C3C3C3C3CHHH/rB:;;;;;;s1s6;s2s6s7;s3s7s8;s4s5s6;s4;s12;s12;s12;/rC:;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000177579 EM64L-G09RevD.01 14-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 39 C1[X(C5H3Br3N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 359.7777 0 1 AuxInfo=1/0/N:12,10,8,9,11,3,1,2,7,6,5,4/CRV:2.3,3.3,4.3,5.3,9.2,11.1/rA:15BrBrBrOO1NN2C3C3C3C3CHHH/rB:;;;;;;s1s6;s2s6s7;s3s7s8;s4s5s6;s4;s12;s12;s12;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31490.inp" -scrdir="/scratch/" chk=000177579-Freq.chk nprocshared=4 mem=3GB #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 000177579 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 79 79 79 16 16 14 14 12 12 12 12 12 1 1 1 78.9183361 78.9183361 78.9183361 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 3 3 3 0 0 2 2 0 0 0 0 0 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 (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| 0.000809 0.000325 0.004256 0.001586 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -7.072696e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 602.3920366266 129 285 129 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 15 15 15 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 359.7777 AuxInfo=1/0/N:12,10,8,9,11,3,1,2,7,6,5,4/CRV:2.3,3.3,4.3,5.3,9.2,11.1/rA:15BrBrBrOO1NN2C3C3C3C3CHHH/rB:;;;;;;s1s6;s2s6s7;s3s7s8;s4s5s6;s4;s12;s12;s12;/rC:;;;;;;;;;;;;;;; 0.000000 5.953200 0.000000 3.684905 5.731679 0.000000 2.969508 4.761240 5.795156 0.000000 4.808007 3.046584 6.497909 2.327326 0.000000 3.016885 2.981463 4.130918 2.309302 2.373872 0.000000 4.151512 2.845605 2.890907 4.572879 4.259175 2.287240 0.000000 1.906989 4.141749 2.968984 2.848014 3.733858 1.440644 2.302981 0.000000 4.147292 1.909379 4.008106 3.677530 2.963813 1.427133 1.329924 2.273807 0.000000 2.953494 4.023557 1.913103 4.175826 4.599080 2.251242 1.394505 1.389651 2.176618 0.000000 3.564085 3.398555 5.504473 1.373730 1.243987 1.439581 3.660295 2.610066 2.544181 3.666474 0.000000 4.224519 5.677281 7.273770 1.485614 2.747358 3.679544 5.966760 4.333426 4.945253 5.656113 2.414836 0.000000 4.134254 6.651027 7.529790 2.053489 3.807354 4.362010 6.612705 4.712447 5.724237 6.093158 3.286786 1.097851 0.000000 4.881415 5.679801 7.759337 2.130281 2.734550 4.029805 6.264258 4.827680 5.169682 6.084538 2.707296 1.102248 1.818275 0.000000 4.881922 5.679436 7.759837 2.130278 2.734345 4.029819 6.264402 4.828001 5.169645 6.084865 2.707123 1.102247 1.818283 1.801972 0.000000 C5H3Br3N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 359.7777 AuxInfo=1/0/N:12,10,8,9,11,3,1,2,7,6,5,4/CRV:2.3,3.3,4.3,5.3,9.2,11.1/rA:15BrBrBrOO1NN2C3C3C3C3CHHH/rB:;;;;;;s1s6;s2s6s7;s3s7s8;s4s5s6;s4;s12;s12;s12;/rC:;;;;;;;;;;;;;;; 0.4207914 0.2722878 0.1654921 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= 2850 NPrTT= 13911 LenC2= 2765 LenP2D= 9845. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 129 RedAO= T EigKep= 1.79D-03 NBF= 129 NBsUse= 129 1.00D-06 EigRej= -1.00D+00 NBFU= 129 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= 128 128 128 128 128 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 1 1 -491.588370075053 -491.317210143432 0.271159931622 -491.632151629538 -0.314941486107 -491.791376204330 -0.159224574792 -491.799641866117 -0.008265661786 -491.805503701006 -0.005861834889 -491.805947291270 -0.000443590265 -491.806038881938 -0.000091590668 -491.806058451487 -0.000019569548 -491.806061733501 -0.000003282014 -491.806062083584 -0.000000350084 -491.806062117037 -0.000000033453 -491.806062122421 -0.000000005384 -491.806062122598 -0.000000000177 -491.806062122653 -0.000000000055 -491.806062122657 -0.000000000004 -491.806062123 16 4.632735224446e+02 -2.338874455053e+03 7.814028338596e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=36326995. IVT= 70255 IEndB= 70255 NGot= 402653184 MDV= 367424625 LenX= 367424625 LenY= 367407543 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= 8385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 15. Will process 16 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111 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= 402652901 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=36261567. 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= 8385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 46 vectors produced by pass 0 Test12= 7.61D-15 2.08D-09 XBig12= 3.08D+02 9.24D+00. AX will form 46 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 7.61D-15 2.08D-09 XBig12= 1.56D+02 4.29D+00. 45 vectors produced by pass 2 Test12= 7.61D-15 2.08D-09 XBig12= 1.61D+00 2.84D-01. 45 vectors produced by pass 3 Test12= 7.61D-15 2.08D-09 XBig12= 4.54D-03 1.10D-02. 43 vectors produced by pass 4 Test12= 7.61D-15 2.08D-09 XBig12= 1.20D-06 2.42D-04. 15 vectors produced by pass 5 Test12= 7.61D-15 2.08D-09 XBig12= 1.73D-10 1.94D-06. 2 vectors produced by pass 6 Test12= 7.61D-15 2.08D-09 XBig12= 2.90D-14 2.70D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 241 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 121.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 173.544 6.532 144.942 0.005 -0.013 46.639 319.080 28.242 254.922 -0.001 -0.028 66.674 (Enter /mnt/data/applications/G09/g09/l716.exe) PT484.100S 2017-09-14T15:00:15.000+02:00 -18.84841 -18.79965 -14.12315 -14.03885 -10.10052 -10.03913 -10.01929 -10.00220 -9.98088 -1.06538 -0.98917 -0.97861 -0.87007 -0.80995 -0.78177 -0.76797 -0.71075 -0.68399 -0.62388 -0.57275 -0.53846 -0.51793 -0.47793 -0.44925 -0.44152 -0.43666 -0.41910 -0.41428 -0.39858 -0.39016 -0.35360 -0.32952 -0.31374 -0.29620 -0.29484 -0.28757 -0.28448 -0.27091 -0.26438 -0.26023 -0.25505 -0.22001 -0.10223 -0.09025 -0.05794 -0.04974 -0.02542 -0.02044 0.00270 0.02413 0.03318 0.03417 0.04766 0.05545 0.05584 0.06249 0.06621 0.07900 0.08956 0.10262 0.11991 0.15038 0.15421 0.16029 0.18561 0.20992 0.21062 0.23952 0.24435 0.25077 0.27087 0.29208 0.30514 0.31285 0.32397 0.33390 0.34511 0.34842 0.35464 0.38693 0.40130 0.40486 0.42229 0.43003 0.43013 0.43883 0.46237 0.46858 0.46969 0.47432 0.49735 0.50878 0.53458 0.56958 0.59705 0.60272 0.64983 0.68021 0.68114 0.71372 0.72348 0.76348 0.79223 0.82844 0.85994 0.89949 0.92132 0.96713 0.99452 1.02179 1.03993 1.09304 1.17133 1.33904 1.39805 1.62607 1.68837 7.08503 8.46947 9.02279 22.28945 22.34075 22.39631 22.47812 22.60728 31.41492 31.50672 41.46643 41.50911 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Br Br Br O O N N C C C C C H H H 0.123569 0.150844 0.080061 -0.267856 -0.210483 -0.198738 0.064605 -0.020909 -0.153732 -0.199952 0.361972 -0.482851 0.246313 0.253577 0.253579 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Br Br Br O O N N C C C C C 0.123569 0.150844 0.080061 -0.267856 -0.210483 -0.198738 0.064605 -0.020909 -0.153732 -0.199952 0.361972 0.270618 0.00000 -2.89562671e-01 1.91805926e+00 -3.83394483e-04 1.73543770e+02 6.53200785e+00 1.44941619e+02 4.87313178e-03 -1.25255489e-02 4.66388021e+01 -35.1836 -0.6178 0.0002 0.0005 0.0005 4.9736 6.4757 35.1417 84.9280 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 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 -35.1040 35.1242 84.9273 103.0497 104.6665 123.9951 141.5543 144.9147 228.5821 232.4607 243.2431 271.9937 301.4436 343.2367 445.8471 485.2669 615.1200 615.8143 649.6234 703.3331 765.3812 878.3789 929.0881 1037.0497 1119.0196 1147.0824 1154.6151 1170.5895 1205.6189 1263.8878 1400.1617 1426.5928 1452.9766 1463.8074 1475.7932 1662.2540 3013.7821 3120.4694 3163.9335 8.1316 12.0134 1.1411 5.3518 13.9190 6.4890 28.1514 5.0346 36.2232 14.4867 11.2120 7.1647 12.0647 8.4088 11.0234 12.4526 12.2945 12.0010 12.6203 12.2817 6.6610 11.1218 11.0665 10.5872 1.2538 2.4145 3.3815 6.2717 12.5287 10.1351 12.1243 1.1849 1.0490 1.0579 11.3495 10.6046 1.0293 1.1056 1.1054 0.0059 0.0087 0.0048 0.0335 0.0898 0.0588 0.3324 0.0623 1.1151 0.4612 0.3909 0.3123 0.6459 0.5837 1.2910 1.7277 2.7408 2.6814 3.1379 3.5796 2.2990 5.0558 5.6282 6.7086 0.9250 1.8718 2.6560 5.0634 10.7295 9.5388 14.0044 1.4208 1.3048 1.3356 14.5640 17.2639 5.5084 6.3428 6.5199 1.0075 0.0019 0.9267 3.8240 0.5816 0.7543 0.4184 1.0903 0.2424 0.1700 2.6061 7.2705 2.9722 16.9328 2.9851 2.4789 3.4260 27.7859 0.2954 13.6132 7.1310 7.0587 37.6746 90.7320 0.0168 92.9338 95.4998 147.8059 241.5101 541.2131 178.9414 45.0481 16.7371 14.4807 33.7351 272.5031 25.4238 17.6809 7.9876 35 35 35 8 8 7 7 6 6 6 6 6 1 1 1 0.00 0.00 -0.08 0.00 0.00 0.03 0.00 0.00 0.03 0.00 0.00 0.38 0.00 0.00 -0.48 0.00 0.00 -0.03 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 -0.08 0.00 0.00 0.28 0.00 0.00 0.60 -0.26 -0.12 0.10 0.26 0.12 0.10 0.00 0.00 0.22 0.00 0.00 0.14 0.00 0.00 -0.15 0.00 0.00 -0.08 0.00 0.00 -0.40 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.05 0.00 0.00 -0.17 0.00 0.00 -0.33 0.00 0.00 -0.21 -0.21 0.03 -0.48 0.21 -0.03 -0.48 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 -0.05 0.00 0.00 -0.03 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 -0.03 0.00 0.00 0.06 0.00 0.00 -0.49 0.43 0.24 0.36 -0.43 -0.24 0.36 0.00 0.00 0.03 0.00 0.00 0.07 0.00 0.00 0.06 0.00 0.00 -0.16 0.00 0.00 0.05 0.00 0.00 -0.20 0.00 0.00 -0.24 0.00 0.00 -0.18 0.00 0.00 -0.21 0.00 0.00 -0.20 0.00 0.00 -0.10 0.00 0.00 0.18 0.00 0.00 0.62 -0.14 -0.36 0.08 0.14 0.36 0.08 0.04 -0.18 0.00 -0.10 -0.05 0.00 0.04 0.28 0.00 0.14 -0.11 0.00 -0.03 0.10 0.00 -0.08 -0.08 0.00 -0.06 -0.08 0.00 -0.10 -0.07 0.00 -0.07 -0.09 0.00 -0.08 -0.05 0.00 -0.02 -0.02 0.00 0.37 0.05 0.00 0.53 -0.08 0.00 0.37 0.18 0.00 0.37 0.18 0.00 0.10 -0.10 0.00 -0.04 0.11 0.00 0.04 0.06 0.00 -0.15 0.02 0.00 -0.01 -0.13 0.00 0.02 0.00 0.00 -0.01 -0.02 0.00 0.02 -0.02 0.00 0.01 0.00 0.00 0.00 -0.03 0.00 -0.02 -0.05 0.00 -0.38 -0.14 0.00 -0.55 0.00 0.00 -0.39 -0.27 0.00 -0.39 -0.27 0.00 0.33 -0.04 0.00 0.10 -0.30 0.00 -0.25 0.04 0.00 -0.13 0.23 0.00 -0.10 0.15 0.00 -0.09 0.21 0.00 -0.10 0.21 0.00 -0.06 0.20 0.00 -0.10 0.18 0.00 -0.12 0.19 0.00 -0.11 0.20 0.00 -0.20 0.20 0.00 -0.25 0.23 0.00 -0.20 0.16 0.00 -0.20 0.16 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 0.05 0.00 0.00 0.29 0.00 0.00 0.07 0.00 0.00 0.03 0.00 0.00 -0.28 0.00 0.00 -0.03 0.00 0.00 -0.14 0.00 0.00 -0.18 0.00 0.00 0.15 0.00 0.00 -0.24 0.00 0.00 -0.52 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