Gaussian 09 GINC-KIMIK2029 CBGUSER 000096555 EM64L-G09RevD.01 29-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 213.97309999999993 0 1 AuxInfo=1/0/N:10,8,11,6,9,7,1,5,4,3,2/CRV:5.3,6.3,9.1,10.1/rA:21BrOO1O1NCC3CC3CCHHHHHHHHHH/rB:;;;;s5;s2s3s6;s2;s4s5;s8;s1s9;s6;s6;s5;s8;s8;s10;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21031.inp" -scrdir="/scratch/" chk=000096555.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 000096555 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 79 16 16 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R19 R20 1 2 2 3 4 5 5 5 6 6 6 8 8 8 9 10 10 10 11 11 11 7 8 7 9 6 9 14 7 12 13 10 15 16 11 17 18 19 20 21 1.9384 1.3614 1.4315 1.2266 1.2297 1.4346 1.3904 1.0159 1.5106 1.0941 1.0936 1.5139 1.0957 1.0957 1.5048 1.0935 1.095 1.095 1.092 1.092 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A30 A31 A32 A33 A34 7 6 6 9 5 5 5 7 7 12 2 2 3 2 2 2 10 10 15 4 4 5 8 8 8 17 17 18 1 1 1 9 9 20 2 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 8 9 14 14 7 12 13 12 13 13 3 6 6 10 15 16 15 16 16 5 11 11 17 18 19 18 19 19 9 20 21 20 21 21 115.7457 123.022 117.7943 119.1641 113.201 109.3529 107.3103 108.4104 108.4639 110.0814 125.4188 112.4266 122.1547 109.0089 109.4709 109.4428 109.7432 109.7288 109.4318 124.9292 121.8457 113.2203 110.9696 110.6188 110.5762 108.8746 108.8182 106.869 106.5515 108.3053 108.1886 110.7171 112.6038 110.2844 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 7 7 7 9 9 9 14 14 14 6 6 14 14 5 5 12 12 13 13 2 2 2 15 15 15 16 16 16 4 4 4 5 5 5 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 7 7 8 8 8 6 6 6 6 6 6 9 9 9 9 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 3 6 10 15 16 7 12 13 7 12 13 4 11 4 11 2 3 2 3 2 3 17 18 19 17 18 19 17 18 19 1 20 21 1 20 21 0.0013 179.9585 -179.9973 -59.9471 59.9871 -90.0103 30.9693 150.3526 88.3595 -150.6609 -31.2777 0.0183 -179.187 -178.3302 2.4645 -0.3658 179.593 -121.8767 58.0821 118.608 -61.4331 -179.6391 -58.6849 59.5064 60.4789 -178.5669 -60.3756 -59.8001 61.154 179.3454 89.2797 -28.2823 -152.2655 -91.4873 150.9507 26.9675 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 100 126 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 21 21 21 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= 18201 LenC2= 3504 LenP2D= 12180. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 131 RedAO= T EigKep= 3.41D-03 NBF= 131 NBsUse= 131 1.00D-06 EigRej= -1.00D+00 NBFU= 131 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00078 0.00136 0.00266 0.00577 0.00862 0.01115 0.02087 0.02209 0.03435 0.04292 0.05146 0.05219 0.05487 0.05645 0.05834 0.06626 0.06841 0.07112 0.10508 0.10975 0.13560 0.13804 0.15408 0.15773 0.15979 0.16004 0.16148 0.16262 0.17167 0.20589 0.21973 0.23361 0.24132 0.24682 0.25132 0.25931 0.28324 0.28879 0.30908 0.33847 0.34157 0.34227 0.34244 0.34281 0.34347 0.34405 0.34670 0.34939 0.35367 0.37140 0.38897 0.41884 0.45188 0.48708 0.53145 0.80685 0.93213 RFO step: Lambda=-1.81796896D-08. 1 2 3 0.00148976 0.00000133 0.00000000 0.00000097 0.00000003 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 A30 A31 A32 A33 A34 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 3.85229 2.63313 2.83462 2.36010 2.40611 2.76765 2.57990 1.93661 2.87781 2.09242 2.09224 2.88008 2.08720 2.08713 2.88978 2.08829 2.08506 2.08511 2.07895 2.07894 2.03520 2.10129 2.06124 2.12065 1.97294 1.93366 1.93367 1.88866 1.88912 1.84021 2.16465 1.95086 2.16768 1.86568 1.88170 1.88229 1.96900 1.96954 1.89172 2.15857 2.03735 2.08727 1.91162 1.93914 1.93841 1.88939 1.88935 1.89458 2.03990 1.84019 1.84002 1.91103 1.91111 1.91794 -0.00069 3.14062 3.13836 -1.02335 1.01593 3.14119 -1.01875 1.01734 -0.00133 2.12192 -2.12517 -0.00041 3.14105 -3.14105 0.00042 0.00324 -3.13863 -2.14514 0.99617 2.15197 -0.98991 3.13585 -1.06085 1.04989 1.07051 -3.12620 -1.01546 -1.08096 1.00552 3.11626 -3.14157 1.05189 -1.05200 0.00015 -2.08958 2.08971 -0.00003 -0.00001 0.00003 0.00003 -0.00004 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 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 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00003 0.00001 -0.00003 0.00001 -0.00004 0.00001 0.00003 -0.00001 0.00003 0.00002 -0.00002 0.00001 0.00001 0.00002 0.00003 0.00001 0.00000 0.00000 0.00003 -0.00001 -0.00002 -0.00015 0.00001 0.00014 -0.00003 0.00001 0.00006 -0.00008 0.00003 0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00004 -0.00001 0.00003 -0.00003 -0.00003 -0.00001 0.00003 -0.00002 -0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00003 0.00005 -0.00009 0.00001 0.00000 0.00001 0.00002 -0.00012 -0.00013 0.00113 0.00119 0.00117 0.00002 -0.00010 -0.00005 0.00014 0.00002 0.00008 -0.00004 -0.00010 -0.00017 -0.00022 0.00007 0.00007 0.00014 0.00014 0.00015 0.00014 0.00009 0.00008 0.00010 0.00002 0.00001 0.00003 0.00006 0.00005 0.00007 0.00078 0.00086 0.00083 0.00083 0.00091 0.00088 -0.00012 -0.00002 0.00005 0.00002 -0.00002 0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00003 0.00003 -0.00007 0.00005 -0.00004 -0.00004 0.00003 0.00000 0.00000 -0.00006 0.00003 0.00003 -0.00001 0.00001 -0.00007 0.00007 0.00000 0.00000 -0.00002 0.00006 -0.00005 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00002 -0.00001 0.00005 0.00003 0.00004 -0.00006 -0.00004 -0.00002 -0.00007 0.00148 0.00156 0.00153 -0.00007 -0.00002 -0.00007 0.00005 0.00010 0.00004 0.00012 0.00017 0.00000 0.00005 -0.00022 -0.00027 -0.00023 -0.00028 -0.00024 -0.00029 0.00005 0.00005 0.00006 0.00001 0.00000 0.00001 -0.00004 -0.00005 -0.00004 -0.00037 -0.00045 -0.00038 -0.00042 -0.00050 -0.00043 -0.00015 0.00000 0.00002 0.00004 -0.00006 0.00003 0.00003 -0.00003 0.00004 0.00001 -0.00001 0.00000 0.00000 0.00002 0.00005 0.00001 0.00000 -0.00001 0.00003 0.00001 -0.00003 -0.00011 0.00004 0.00007 0.00001 -0.00003 0.00002 -0.00005 0.00003 0.00001 -0.00004 0.00003 0.00001 -0.00002 0.00006 -0.00008 0.00010 -0.00002 -0.00004 -0.00003 0.00010 -0.00007 -0.00002 -0.00001 -0.00003 0.00000 0.00002 0.00005 0.00004 -0.00004 0.00004 0.00004 -0.00005 -0.00002 -0.00014 -0.00019 0.00261 0.00275 0.00269 -0.00005 -0.00012 -0.00012 0.00019 0.00011 0.00012 0.00008 0.00008 -0.00017 -0.00017 -0.00014 -0.00020 -0.00008 -0.00014 -0.00009 -0.00015 0.00014 0.00012 0.00015 0.00003 0.00001 0.00004 0.00002 0.00000 0.00003 0.00041 0.00041 0.00045 0.00041 0.00041 0.00045 3.85214 2.63313 2.83464 2.36013 2.40605 2.76768 2.57994 1.93658 2.87785 2.09243 2.09223 2.88008 2.08720 2.08715 2.88984 2.08830 2.08506 2.08510 2.07898 2.07894 2.03517 2.10118 2.06129 2.12072 1.97295 1.93363 1.93369 1.88862 1.88915 1.84022 2.16461 1.95089 2.16769 1.86566 1.88176 1.88221 1.96910 1.96952 1.89168 2.15854 2.03744 2.08720 1.91160 1.93913 1.93838 1.88939 1.88936 1.89463 2.03994 1.84015 1.84007 1.91107 1.91106 1.91791 -0.00083 3.14042 3.14097 -1.02060 1.01862 3.14114 -1.01888 1.01722 -0.00114 2.12203 -2.12505 -0.00033 3.14113 -3.14122 0.00025 0.00310 -3.13884 -2.14522 0.99603 2.15188 -0.99005 3.13600 -1.06073 1.05004 1.07054 -3.12619 -1.01542 -1.08094 1.00552 3.11629 -3.14116 1.05231 -1.05155 0.00056 -2.08916 2.09017 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000009 0.005073 0.001490 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.908473e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 2 2 3 4 5 5 5 6 6 6 8 8 8 9 10 10 10 11 11 11 7 8 7 9 6 9 14 7 12 13 10 15 16 11 17 18 19 20 21 2.0385 1.3934 1.5 1.2489 1.2733 1.4646 1.3652 1.0248 1.5229 1.1073 1.1072 1.5241 1.1045 1.1045 1.5292 1.1051 1.1034 1.1034 1.1001 1.1001 -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 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 A30 A31 A32 A33 A34 7 6 6 9 5 5 5 7 7 12 2 2 3 2 2 2 10 10 15 4 4 5 8 8 8 17 17 18 1 1 1 9 9 20 2 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 8 9 14 14 7 12 13 12 13 13 3 6 6 10 15 16 15 16 16 5 11 11 17 18 19 18 19 19 9 20 21 20 21 21 116.6082 120.3951 118.1005 121.5043 113.0409 110.7903 110.7911 108.2125 108.2386 105.4362 124.0251 111.776 124.1989 106.8956 107.8136 107.8471 112.8154 112.8463 108.3873 123.677 116.7314 119.5916 109.5276 111.1046 111.0628 108.254 108.2515 108.5515 116.8778 105.4354 105.4256 109.4938 109.4987 109.8897 -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 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 8 8 7 7 7 9 9 9 14 14 14 6 6 14 14 5 5 12 12 13 13 2 2 2 15 15 15 16 16 16 4 4 4 5 5 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 7 7 8 8 8 6 6 6 6 6 6 9 9 9 9 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 3 6 10 15 16 7 12 13 7 12 13 4 11 4 11 2 3 2 3 2 3 17 18 19 17 18 19 17 18 19 1 20 21 1 20 -0.0397 179.944 179.8149 -58.6337 58.2083 179.9769 -58.3702 58.2895 -0.0761 121.5769 -121.7635 -0.0236 179.969 -179.9688 0.0238 0.1858 -179.8305 -122.9073 57.0764 123.2989 -56.7174 179.6712 -60.7825 60.1542 61.3356 -179.1181 -58.1815 -61.9343 57.612 178.5487 -179.9985 60.2691 -60.2751 0.0084 -119.724 -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 0 0 0 0 213.97309999999993 AuxInfo=1/0/N:10,8,11,6,9,7,1,5,4,3,2/CRV:5.3,6.3,9.1,10.1/rA:21BrOO1O1NCC3CC3CCHHHHHHHHHH/rB:;;;;s5;s2s3s6;s2;s4s5;s8;s1s9;s6;s6;s5;s8;s8;s10;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 4.020997 0.000000 6.119520 2.300741 0.000000 3.437514 3.580175 4.504395 0.000000 3.463454 2.595894 3.605630 2.324507 0.000000 4.704231 2.388442 2.399735 2.882862 1.434589 0.000000 4.938240 1.361410 1.226560 3.557124 2.459189 1.510640 0.000000 4.841108 1.431476 2.709605 4.749830 4.024331 3.710050 2.365506 0.000000 2.771970 3.213215 4.453000 1.229712 1.390401 2.482997 3.325251 4.529754 0.000000 4.358014 2.398475 4.198996 5.249742 4.674242 4.774779 3.659612 1.513886 4.940505 0.000000 1.938447 4.186040 5.781057 2.393577 2.418126 3.785958 4.587443 5.404938 1.504767 5.444409 0.000000 5.181769 3.112014 2.703909 2.584923 2.072564 1.094147 2.126784 4.338355 2.624574 5.453119 4.069927 0.000000 5.433505 3.091440 2.724553 3.849382 2.046387 1.093623 2.127085 4.323285 3.302083 5.427352 4.421750 1.793008 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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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.21315 0.76770 1.33000 0.95855 1.37289 0.51060 0.18076 0.53966 0.02655 0.02908 0.02625 1.13232 0.85932 0.95083 0.86957 1.17996 1.02976 1.24476 0.35172 0.15561 0.44709 1.13249 0.85919 0.97488 0.84688 1.11691 1.25372 1.02480 0.25488 0.40225 0.35985 1.13247 0.85923 0.97364 0.84185 1.23910 1.10118 1.06028 0.41783 0.37140 0.21115 1.15912 0.83121 0.82630 0.67030 1.02878 1.11266 0.98608 0.21703 0.33476 0.15504 1.17420 0.81420 0.73581 0.65416 0.81645 0.89970 0.98022 0.04849 0.14906 0.22621 1.17456 0.81402 0.81153 0.18779 0.90675 0.82005 0.74726 0.03918 0.05810 0.15709 1.17432 0.81426 0.75001 0.57341 0.79858 0.85059 0.97296 0.07758 0.03212 0.18466 1.17450 0.81422 0.79335 0.17882 0.85049 0.79667 0.86172 0.07803 0.12825 0.02190 1.17418 0.81433 0.72608 0.68513 0.93270 0.86758 0.93943 0.19740 0.11663 0.22765 1.17431 0.81408 0.72406 0.86707 0.93538 0.75217 0.97251 0.21722 0.08733 0.30515 0.50507 0.20636 0.51298 0.23668 0.49868 0.17974 0.51690 0.25038 0.51796 0.25901 0.51168 0.27273 0.51282 0.26138 0.51189 0.24465 0.50749 0.16697 0.51454 0.20907 -0.5466 0.5808 -4.1794 4.2549 -74.6527 -74.9321 -74.0168 10.8636 5.5978 5.4957 -0.1188 -0.3983 0.5171 10.8636 5.5978 5.4957 30.9987 -69.0248 -5.4120 28.8158 -4.0184 -8.8254 28.2095 -25.8489 1.6715 -1.6910 -1866.0218 -1156.6732 -213.2830 220.9036 -15.9893 153.6409 17.0249 -1.2843 20.0375 -571.6873 -360.6470 -235.3633 21.6339 -13.0889 34.4264 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 213.97309999999993 AuxInfo=1/0/N:10,8,11,6,9,7,1,5,4,3,2/CRV:5.3,6.3,9.1,10.1/rA:21BrOO1O1NCC3CC3CCHHHHHHHHHH/rB:;;;;s5;s2s3s6;s2;s4s5;s8;s1s9;s6;s6;s5;s8;s8;s10;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 4.523133 0.000000 6.474523 2.334271 0.000000 4.228093 4.858319 5.236714 0.000000 3.188083 2.613568 3.673810 2.326547 0.000000 4.629856 2.415594 2.452944 2.819646 1.464577 0.000000 5.227159 1.393394 1.248909 4.322632 2.491988 1.522872 0.000000 5.612842 1.500017 2.780960 6.355772 4.108342 3.809179 2.462492 0.000000 3.051685 3.973586 4.875439 1.273259 1.365225 2.456041 3.771085 5.462651 0.000000 5.263737 2.429339 4.266572 7.020611 4.694084 4.828873 3.728523 1.524075 5.944591 0.000000 2.038543 4.833883 6.176446 2.389831 2.502839 3.861521 4.986274 6.228154 1.529208 6.359002 0.000000 5.195417 3.154634 2.757140 2.812817 2.126553 1.107261 2.144573 4.450065 2.770161 5.526641 4.216268 0.000000 5.196001 3.157304 2.755447 2.811513 2.126491 1.107166 2.144844 4.452795 2.769602 5.528872 4.216201 1.761942 0.000000 2.643060 2.146313 3.840402 3.245476 1.024810 2.146891 2.591496 3.539868 2.091963 3.859825 2.694759 2.888919 2.889753 0.000000 6.285306 2.117461 2.724196 6.748932 4.601272 4.118837 2.712091 1.104496 5.945637 2.201860 6.797902 4.510588 4.850755 4.142427 0.000000 6.286793 2.117873 2.718444 6.749419 4.601421 4.118193 2.709550 1.104464 5.946280 2.202215 6.799162 4.847444 4.513228 4.142930 1.791465 0.000000 6.284004 3.400078 4.911737 8.104500 5.779616 5.815357 4.589669 2.161002 7.044476 1.105075 7.455546 6.477240 6.481187 4.962830 2.548424 2.552681 0.000000 4.824620 2.689644 4.687132 6.886318 4.601947 4.925231 4.010263 2.179731 5.762425 1.103369 6.036382 5.775180 5.496274 3.712199 3.116506 2.548824 1.789542 0.000000 4.812990 2.683783 4.687994 6.877298 4.593301 4.919093 4.007294 2.179224 5.752781 1.103392 6.025344 5.488987 5.770467 3.702559 2.551214 3.116316 1.789532 1.791529 0.000000 2.561199 5.535243 6.806958 2.700959 3.211415 4.478333 5.646332 6.918243 2.161384 7.033512 1.100135 4.590680 4.924058 3.445141 7.368110 7.585263 8.118643 6.815172 6.562910 0.000000 2.561049 5.536362 6.806372 2.701071 3.211509 4.478703 5.646446 6.919419 2.161440 7.034332 1.100125 4.924818 4.591172 3.445432 7.585274 7.370904 8.120843 6.574099 6.804221 1.801132 0.000000 0.9089053 0.4143458 0.2866804 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= 129 129 129 129 129 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 18201 LenC2= 3431 LenP2D= 11787. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 131 RedAO= T EigKep= 2.73D-03 NBF= 131 NBsUse= 131 1.00D-06 EigRej= -1.00D+00 NBFU= 131 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= 130 130 130 130 130 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -527.521676826967 -527.325384237554 0.196292589413 -527.693328195368 -0.367943957814 -527.732558461884 -0.039230266517 -527.800508495428 -0.067950033544 -527.808331697745 -0.007823202316 -527.808752971896 -0.000421274151 -527.808783788276 -0.000030816380 -527.808784516599 -0.000000728323 -527.808784780591 -0.000000263992 -527.808784826654 -0.000000046063 -527.808784831574 -0.000000004920 -527.808784832507 -0.000000000933 -527.808784832550 -0.000000000043 -527.808784832553 -0.000000000004 -527.808784833 15 5.173030727840e+02 -2.455038141803e+03 7.976017125752e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=38602546. IVT= 71647 IEndB= 71647 NGot= 939524096 MDV= 902071469 LenX= 902071469 LenY= 902053867 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= 8646 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -2.15050984e-01 2.28501333e-01 -1.64431834e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 8 8 8 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.003314631 0.031113655 -0.000273344 -0.020717734 0.000593629 -0.007520013 0.035722408 -0.013251720 0.008954679 0.008384773 -0.015897280 0.045333387 -0.020830657 0.000341525 -0.000162161 -0.004797011 0.004253326 -0.003061218 -0.019530617 -0.005773675 -0.003112458 0.021962203 0.022047620 0.007303899 0.000862465 0.000172363 -0.040835240 -0.009388779 0.001246217 -0.002157126 -0.008671526 -0.012995499 -0.004995502 0.000859228 -0.005153011 0.004054037 0.005573876 -0.008842103 -0.001502392 -0.000536933 0.003941873 -0.002081988 0.004451167 -0.004688752 0.004447104 0.006707434 -0.004704970 -0.001803032 0.005737742 0.002925218 0.001545293 -0.000493232 0.002462768 -0.006169257 -0.003599426 0.001775565 0.004866995 -0.002342226 -0.000077363 0.003341438 -0.002667786 0.000510613 -0.006173099 0.045333387 0.012494609 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -527.829094745810 -527.829136787886 -0.000042042077 -527.829136859226 -0.000000071340 -527.829136859189 0.000000000037 -527.829136922448 -0.000000063259 -527.829136925530 -0.000000003082 -527.829136925619 -0.000000000089 -527.829136925675 -0.000000000056 -527.829136925676 -0.000000000001 -527.829136926 9 5.165903185972e+02 -2.400695545109e+03 7.706702723652e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=38602546. IVT= 71647 IEndB= 71647 NGot= 939524096 MDV= 902071469 LenX= 902071469 LenY= 902053867 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= 8646 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 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 -18.829316 -18.780193 -18.752167 -14.046260 -10.052319 -10.022835 -9.975311 -9.970947 -9.968749 -9.910178 -1.029560 -0.965892 -0.952417 -0.867151 -0.766662 -0.729395 -0.695167 -0.654085 -0.598219 -0.553810 -0.532402 -0.503714 -0.463809 -0.442862 -0.438158 -0.426132 -0.423736 -0.415574 -0.374538 -0.373540 -0.370079 -0.363685 -0.352255 -0.339412 -0.325564 -0.324574 -0.279164 -0.268189 -0.258276 -0.249106 -0.235641 -0.222113 -0.071551 -0.064829 -0.039525 0.022106 0.026718 0.038082 0.046780 0.071110 0.082373 0.097002 0.108036 0.121998 0.130263 0.142443 0.148357 0.155279 0.164386 0.168300 0.174558 0.176160 0.185831 0.187636 0.226974 0.236126 0.238448 0.256482 0.261498 0.266201 0.271213 0.282475 0.288307 0.304875 0.322529 0.332670 0.338408 0.378887 0.398116 0.421497 0.424574 0.427812 0.447998 0.452088 0.474102 0.484612 0.490737 0.516899 0.565350 0.566316 0.590778 0.647683 0.696988 0.715949 0.752813 0.756207 0.768340 0.835142 0.836134 0.844226 0.854611 0.869027 0.918228 0.921317 0.964819 0.979823 1.046913 1.047213 1.058538 1.066834 1.073196 1.075919 1.143972 1.238169 1.262389 1.274875 1.435350 1.639293 1.643416 1.687889 6.574960 22.356541 22.389852 22.469461 22.562318 22.573322 22.604331 31.464634 41.478664 41.517642 41.528006 29.115918 29.117001 29.117860 22.045070 15.957002 15.958156 15.959921 15.956855 15.956810 15.956448 2.483316 2.433199 2.814427 2.144564 0.824728 1.564527 1.513553 1.402133 1.566812 1.656648 1.737845 1.485402 1.144805 1.035121 1.736639 1.002875 1.500049 2.207445 1.462230 1.417159 1.546386 1.281324 1.796195 1.348843 1.516432 2.051364 2.212796 0.827588 0.779077 2.456522 1.962173 2.241942 1.436460 2.269149 2.100897 1.374539 1.030345 0.247520 0.777597 1.501854 1.120708 1.160789 1.370539 1.788562 1.590955 0.984066 1.160194 1.452803 1.530482 1.318116 1.116947 1.283749 1.717610 1.655979 1.697719 1.053684 2.171836 1.366388 1.089768 1.535051 1.644426 1.059837 1.881053 1.424746 1.591950 1.221312 1.902623 2.087965 2.967987 2.816377 1.393291 1.293495 1.063563 2.729315 2.355376 2.122312 2.854379 1.912873 2.339461 2.066005 2.329818 2.203298 2.681723 2.547404 2.462420 2.633896 2.505524 2.840259 2.732451 2.947919 3.025965 2.860116 3.015989 2.811558 2.922971 2.738890 2.541117 2.643537 2.558819 2.607789 2.600471 2.709411 2.621174 2.915070 3.067003 3.168160 3.427018 5.080631 5.114077 5.300927 3.133098 57.402585 57.409128 57.403830 57.383178 57.385347 57.382986 80.073966 105.849212 105.842605 105.846127 5.165903185972D+02 PT2435.700S 2017-06-29T06:29:37.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Br O O O N C C C C C C H H H H H H H H H H 0.044813 -0.220940 -0.225859 -0.208125 -0.321273 -0.498489 0.283677 -0.228493 0.302065 -0.681097 -0.849287 0.288570 0.250339 0.321579 0.232714 0.223032 0.215584 0.225801 0.243458 0.325543 0.276388 0.00000 -10.02284 -9.97531 -9.97095 -9.96875 -9.91018 -1.02956 -0.96589 -0.95242 -0.86715 -0.76666 -0.72940 -0.69517 -0.65408 -0.59822 -0.55381 -0.53240 -0.50371 -0.46381 -0.44286 -0.43816 -0.42613 -0.42374 -0.41557 -0.37454 -0.37354 -0.37008 -0.36368 -0.35226 -0.33941 -0.32556 -0.32457 -0.27916 -0.26819 -0.25828 -0.24911 -0.23564 -0.22211 -0.07155 -0.06483 -0.03952 0.02211 0.02672 0.03808 0.04678 0.07111 0.08237 0.09700 0.10804 0.12200 0.13026 0.14244 0.14836 0.15528 0.16439 0.16830 0.17456 0.17616 0.18583 0.18764 0.22697 0.23613 0.23845 0.25648 0.26150 0.26620 0.27121 0.28247 0.28831 0.30487 0.32253 0.33267 0.33841 0.37889 0.39812 0.42150 0.42457 0.42781 0.44800 0.45209 0.47410 0.48461 0.49074 0.51690 0.56535 0.56632 0.59078 0.64768 0.69699 0.71595 0.75281 0.75621 0.76834 0.83514 0.83613 0.84423 0.85461 0.86903 0.91823 0.92132 0.96482 0.97982 1.04691 1.04721 1.05854 1.06683 1.07320 1.07592 1.14397 1.23817 1.26239 1.27487 1.43535 1.63929 1.64342 1.68789 6.57496 22.35654 22.38985 22.46946 22.56232 22.57332 22.60433 31.46463 41.47866 41.51764 41.52801 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 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 -18.82932 -18.78019 -18.75217 -14.04626 -10.05232 -10.02284 -9.97531 -9.97095 -9.96875 -9.91018 -1.02956 -0.96589 -0.95242 -0.86715 -0.76666 -0.72940 -0.69517 -0.65408 -0.59822 -0.55381 -0.53240 -0.50371 -0.46381 -0.44286 -0.43816 -0.42613 -0.42374 -0.41557 -0.37454 -0.37354 -0.37008 -0.36368 -0.35226 -0.33941 -0.32556 -0.32457 -0.27916 -0.26819 -0.25828 -0.24911 -0.23564 -0.22211 -0.07155 -0.06483 -0.03952 0.02211 0.02672 0.03808 0.04678 0.07111 0.08237 0.09700 0.10804 0.12200 0.13026 0.14244 0.14836 0.15528 0.16439 0.16830 0.17456 0.17616 0.18583 0.18764 0.22697 0.23613 0.23845 0.25648 0.26150 0.26620 0.27121 0.28247 0.28831 0.30487 0.32253 0.33267 0.33841 0.37889 0.39812 0.42150 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0.07384 0.00132 -0.01818 0.03906 -0.01635 0.00121 0.02551 0.02337 0.00986 0.01427 -0.05152 -0.02617 0.00769 0.02231 0.01073 -0.05870 -0.05727 -0.13509 0.12125 -0.07749 -0.20053 -0.04687 0.02213 0.04310 -0.10680 0.07468 0.15691 0.03055 0.04702 -0.05954 -0.13312 0.23414 0.01562 -0.06643 -0.12046 -0.19443 0.03244 0.71332 -0.09010 -0.75996 -0.15472 0.91228 -0.09747 0.18576 0.27006 0.03021 -0.01150 0.01013 0.03418 0.07747 0.02246 0.01267 0.00082 0.00774 0.00192 -0.00127 0.00274 0.00115 -0.00178 0.00002 0.00008 -0.00003 -0.00008 0.00022 0.00034 0.00133 0.00017 0.00375 0.00015 -0.00003 -0.00082 -0.01347 0.00002 -0.00254 -0.01217 0.00084 -0.00142 0.01326 -0.00251 0.02145 -0.01492 -0.02194 -0.01525 -0.05497 0.03244 -0.06832 0.00346 0.00335 -0.03642 -0.06090 -0.04158 -0.03196 -0.05703 -0.04371 0.03735 0.00160 0.01342 0.05328 0.13046 0.00997 0.03187 0.00951 -0.03317 0.01838 0.32299 -0.08175 0.27257 -0.17151 -0.15804 -0.40805 -0.06681 -0.13912 0.07544 0.61843 0.54409 1.28687 -0.07388 -0.53292 -0.06199 1.46665 0.67574 -0.09945 0.08783 -0.71475 0.17107 -0.11910 0.14600 -0.26433 0.23065 -0.24621 -0.31594 0.80896 0.04525 -0.22446 0.00945 -0.39102 0.03071 0.23884 -0.11493 0.15162 0.52199 -0.35502 -0.33713 -0.02286 0.31774 0.12520 -0.22810 -0.29293 -0.42235 0.24229 -0.11556 0.01966 0.04465 -0.42293 -0.19833 -0.22125 -0.13355 -0.55614 -0.05451 -0.10035 0.12375 0.30269 -0.99664 0.27276 0.89816 -0.40521 0.35687 -0.11776 -1.46942 0.20252 1.61249 0.26303 -1.33523 0.18701 -0.10905 -0.32129 0.04543 -0.03220 0.10632 -0.04649 -0.03067 -0.10629 -0.07685 -0.00080 -0.11889 -0.02635 0.01417 -0.01092 -0.00324 0.00447 0.00410 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.21449 0.76976 1.32310 0.96438 1.36725 0.54506 0.22407 0.56946 0.01894 0.02192 0.02472 1.13240 0.85931 0.95011 0.89023 1.13602 1.03065 1.25102 0.36764 0.20315 0.47606 1.13255 0.85913 0.97835 0.85745 1.12099 1.23541 1.01663 0.26018 0.39409 0.37162 1.13255 0.85917 0.97518 0.86793 1.27455 1.04009 1.05253 0.43515 0.23335 0.39358 1.15914 0.83118 0.82787 0.68755 0.95752 1.00032 1.16334 0.08789 0.18713 0.47002 1.17424 0.81425 0.73462 0.65992 0.80136 0.88795 0.98126 0.03542 0.11502 0.22129 1.17464 0.81398 0.80699 0.24115 0.91481 0.79726 0.72504 0.04490 0.06444 0.17016 1.17446 0.81422 0.75243 0.60093 0.73542 0.85223 0.98226 0.07131 0.04025 0.19515 1.17453 0.81424 0.79417 0.20695 0.87362 0.87132 0.74404 0.06544 -0.01841 0.15922 1.17421 0.81437 0.72551 0.69069 0.92781 0.85767 0.93826 0.20147 0.11180 0.22653 1.17448 0.81404 0.73136 0.86870 0.92100 0.68982 0.98376 0.21200 0.07763 0.27658 0.50243 0.21928 0.50245 0.21909 0.47468 0.15522 0.51258 0.25139 0.51255 0.25120 0.50637 0.27492 0.50828 0.25821 0.50823 0.25818 0.50446 0.18688 0.50446 0.18684 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Br O O O N C C C C C C H H H H H H H H H H -0.043155 -0.296575 -0.226401 -0.264077 -0.371956 -0.425334 0.246643 -0.218662 0.314876 -0.668318 -0.749360 0.278296 0.278463 0.370103 0.236027 0.236248 0.218711 0.233512 0.233598 0.308664 0.308695 0.00000 6.26126739e-01 1.29666106e+00 -6.52182402e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5915 3.2958 -0.0166 3.6599 -76.7097 -83.1963 -72.8046 5.8783 -0.8437 0.5408 0.8606 -5.6261 4.7656 5.8783 -0.8437 0.5408 86.2668 -18.5552 43.0235 67.7282 25.5685 11.9233 31.7505 -20.5278 16.8867 1.3409 -2524.3189 -1294.3901 -138.4368 79.2642 -123.0105 -28.1787 30.5734 -117.7522 37.6261 -766.2029 -437.7934 -232.8171 19.3553 -55.1184 2.8814 0 -527.8291369 5.614E-9 1.861E-5 0.6398059,-4.1828866,3.5430807,4.3704022,-0.6273052,0.4020346 C01 [X(C6H10Br1N1O3)] 0.6261267 1.2966611 -0.0065218 @ -0.000011388 -0.000033208 -0.000004032 -0.000023421 -0.000026023 -0.000030600 0.000035543 -0.000003063 0.000019353 0.000024876 0.000027198 -0.000004149 0.000007457 0.000024244 0.000012054 0.000017756 -0.000007893 0.000011704 -0.000035409 0.000020843 0.000002685 0.000030305 0.000036470 0.000021893 -0.000025719 -0.000062670 0.000015450 -0.000015935 0.000003272 -0.000002713 0.000020609 0.000055559 -0.000005436 0.000002185 -0.000001648 0.000001906 -0.000000777 -0.000000883 -0.000001652 -0.000004321 -0.000010097 -0.000007355 0.000002248 -0.000003002 -0.000003405 -0.000006258 0.000002705 -0.000003116 -0.000002888 0.000006893 -0.000002463 0.000000639 -0.000000496 -0.000003408 -0.000002867 0.000000572 -0.000003156 -0.000010045 -0.000009562 -0.000006310 -0.000002590 -0.000019212 -0.000007251 213.97309999999993 AuxInfo=1/0/N:10,8,11,6,9,7,1,5,4,3,2/CRV:5.3,6.3,9.1,10.1/rA:21BrOO1O1NCC3CC3CCHHHHHHHHHH/rB:;;;;s5;s2s3s6;s2;s4s5;s8;s1s9;s6;s6;s5;s8;s8;s10;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000096555 EM64L-G09RevD.01 29-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C6H10BrNO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 213.97309999999993 0 1 AuxInfo=1/0/N:10,8,11,6,9,7,1,5,4,3,2/CRV:5.3,6.3,9.1,10.1/rA:21BrOO1O1NCC3CC3CCHHHHHHHHHH/rB:;;;;s5;s2s3s6;s2;s4s5;s8;s1s9;s6;s6;s5;s8;s8;s10;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15890.inp" -scrdir="/scratch/" chk=000096555-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 000096555 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 79 16 16 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000148 0.000039 0.026321 0.006425 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.726289e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 585.6058353778 131 299 131 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 21 21 21 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 213.97309999999993 AuxInfo=1/0/N:10,8,11,6,9,7,1,5,4,3,2/CRV:5.3,6.3,9.1,10.1/rA:21BrOO1O1NCC3CC3CCHHHHHHHHHH/rB:;;;;s5;s2s3s6;s2;s4s5;s8;s1s9;s6;s6;s5;s8;s8;s10;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 4.523134 0.000000 6.474523 2.334271 0.000000 4.228093 4.858319 5.236714 0.000000 3.188083 2.613569 3.673810 2.326547 0.000000 4.629857 2.415594 2.452944 2.819646 1.464577 0.000000 5.227159 1.393394 1.248908 4.322632 2.491988 1.522872 0.000000 5.612842 1.500017 2.780961 6.355771 4.108342 3.809179 2.462493 0.000000 3.051686 3.973587 4.875439 1.273259 1.365226 2.456041 3.771085 5.462651 0.000000 5.263737 2.429339 4.266572 7.020611 4.694084 4.828873 3.728523 1.524074 5.944591 0.000000 2.038544 4.833883 6.176446 2.389831 2.502839 3.861521 4.986273 6.228153 1.529208 6.359001 0.000000 5.195418 3.154634 2.757139 2.812818 2.126554 1.107261 2.144573 4.450065 2.770161 5.526641 4.216268 0.000000 5.196001 3.157305 2.755447 2.811512 2.126491 1.107167 2.144844 4.452795 2.769602 5.528872 4.216200 1.761943 0.000000 2.643060 2.146313 3.840402 3.245475 1.024810 2.146891 2.591496 3.539868 2.091963 3.859825 2.694759 2.888920 2.889753 0.000000 6.285305 2.117461 2.724196 6.748931 4.601272 4.118837 2.712091 1.104496 5.945637 2.201859 6.797902 4.510587 4.850755 4.142427 0.000000 6.286792 2.117872 2.718445 6.749419 4.601420 4.118193 2.709550 1.104464 5.946280 2.202215 6.799162 4.847444 4.513228 4.142930 1.791465 0.000000 6.284004 3.400078 4.911738 8.104500 5.779617 5.815357 4.589670 2.161002 7.044477 1.105075 7.455546 6.477241 6.481187 4.962830 2.548424 2.552681 0.000000 4.824620 2.689645 4.687133 6.886319 4.601948 4.925232 4.010263 2.179731 5.762426 1.103369 6.036382 5.775180 5.496275 3.712199 3.116506 2.548824 1.789542 0.000000 4.812990 2.683783 4.687995 6.877297 4.593301 4.919093 4.007294 2.179224 5.752782 1.103391 6.025344 5.488987 5.770467 3.702559 2.551214 3.116315 1.789532 1.791529 0.000000 2.561199 5.535243 6.806957 2.700960 3.211415 4.478333 5.646331 6.918243 2.161384 7.033512 1.100135 4.590680 4.924058 3.445140 7.368110 7.585263 8.118643 6.815172 6.562910 0.000000 2.561049 5.536362 6.806372 2.701071 3.211509 4.478704 5.646446 6.919419 2.161440 7.034332 1.100126 4.924818 4.591172 3.445432 7.585274 7.370904 8.120843 6.574099 6.804220 1.801133 0.000000 C6H10BrNO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 213.97309999999993 AuxInfo=1/0/N:10,8,11,6,9,7,1,5,4,3,2/CRV:5.3,6.3,9.1,10.1/rA:21BrOO1O1NCC3CC3CCHHHHHHHHHH/rB:;;;;s5;s2s3s6;s2;s4s5;s8;s1s9;s6;s6;s5;s8;s8;s10;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;; 0.9089052 0.4143458 0.2866804 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= 18201 LenC2= 3431 LenP2D= 11787. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 131 RedAO= T EigKep= 2.73D-03 NBF= 131 NBsUse= 131 1.00D-06 EigRej= -1.00D+00 NBFU= 131 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= 129 129 129 130 130 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -527.546299223533 -527.025287575187 0.521011648346 -527.525653801893 -0.500366226706 -527.748829875952 -0.223176074058 -527.785684638019 -0.036854762067 -527.824719863735 -0.039035225715 -527.828383467918 -0.003663604183 -527.829003656698 -0.000620188780 -527.829112253395 -0.000108596697 -527.829144267456 -0.000032014061 -527.829151240250 -0.000006972793 -527.829151347445 -0.000000107195 -527.829151373243 -0.000000025798 -527.829151374012 -0.000000000768 -527.829151374033 -0.000000000021 -527.829151374040 -0.000000000007 -527.829151374 16 5.165900968447e+02 -2.400694902351e+03 7.706698187541e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=38602762. IVT= 71863 IEndB= 71863 NGot= 939524096 MDV= 902071253 LenX= 902071253 LenY= 902053651 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= 8646 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 939523751 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=38537290. 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= 8646 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 5.66D-15 1.52D-09 XBig12= 2.16D+02 7.58D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 5.66D-15 1.52D-09 XBig12= 1.51D+02 4.12D+00. 63 vectors produced by pass 2 Test12= 5.66D-15 1.52D-09 XBig12= 6.51D-01 2.18D-01. 63 vectors produced by pass 3 Test12= 5.66D-15 1.52D-09 XBig12= 5.54D-04 4.29D-03. 45 vectors produced by pass 4 Test12= 5.66D-15 1.52D-09 XBig12= 5.45D-08 3.89D-05. 7 vectors produced by pass 5 Test12= 5.66D-15 1.52D-09 XBig12= 3.67D-12 3.47D-07. 2 vectors produced by pass 6 Test12= 5.66D-15 1.52D-09 XBig12= 3.28D-16 2.63D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 306 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 96.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 107.403 0.752 126.822 0.018 0.004 55.952 162.371 0.042 242.089 0.090 -0.004 85.478 (Enter /mnt/data/applications/G09/g09/l716.exe) PT653.300S 2017-06-29T06:33:27.000+02:00 -18.82934 -18.78020 -18.75217 -14.04627 -10.05233 -10.02284 -9.97532 -9.97095 -9.96876 -9.91018 -1.02957 -0.96590 -0.95243 -0.86716 -0.76667 -0.72940 -0.69517 -0.65409 -0.59822 -0.55381 -0.53241 -0.50372 -0.46382 -0.44287 -0.43816 -0.42614 -0.42374 -0.41558 -0.37454 -0.37354 -0.37008 -0.36369 -0.35226 -0.33942 -0.32557 -0.32458 -0.27917 -0.26820 -0.25828 -0.24911 -0.23565 -0.22212 -0.07156 -0.06484 -0.03953 0.02206 0.02667 0.03812 0.04676 0.07111 0.08236 0.09700 0.10802 0.12199 0.13023 0.14244 0.14836 0.15523 0.16438 0.16830 0.17456 0.17617 0.18583 0.18763 0.22699 0.23608 0.23844 0.25648 0.26146 0.26618 0.27122 0.28248 0.28828 0.30486 0.32252 0.33264 0.33841 0.37887 0.39811 0.42150 0.42458 0.42785 0.44804 0.45208 0.47410 0.48462 0.49073 0.51688 0.56534 0.56632 0.59078 0.64766 0.69697 0.71597 0.75280 0.75620 0.76835 0.83515 0.83610 0.84422 0.85460 0.86900 0.91821 0.92130 0.96481 0.97982 1.04691 1.04720 1.05853 1.06681 1.07318 1.07587 1.14396 1.23815 1.26236 1.27483 1.43534 1.63928 1.64342 1.68787 6.57494 22.35653 22.38984 22.46945 22.56231 22.57331 22.60433 31.46463 41.47864 41.51763 41.52800 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Br O O O N C C C C C C H H H H H H H H H H -0.043286 -0.296622 -0.226417 -0.264092 -0.371942 -0.425457 0.246706 -0.218556 0.314875 -0.668480 -0.749187 0.278313 0.278477 0.370178 0.236005 0.236232 0.218766 0.233548 0.233631 0.308642 0.308666 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 Br O O O N C C C C C C -0.043286 -0.296622 -0.226417 -0.264092 -0.001764 0.131333 0.246706 0.253682 0.314875 0.017464 -0.131880 0.00000 -4.30951482e-01 -1.37362135e+00 2.66660033e-03 1.07402829e+02 7.52223069e-01 1.26821510e+02 1.79333846e-02 3.79987993e-03 5.59516116e+01 -0.0006 0.0000 0.0004 0.9248 5.8053 7.0889 21.3261 34.3140 47.2691 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 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|A|A|A|A|A|A|A|A|A 21.1638 34.2908 47.2513 50.3220 67.8556 116.7384 144.7000 190.2984 204.7786 251.4788 253.8882 317.5825 351.4464 456.5456 539.0177 561.2024 566.6101 631.2140 659.2038 691.7568 798.6994 802.9905 872.7350 906.1773 954.0348 978.5752 1024.0216 1112.5474 1118.3727 1137.5397 1146.4801 1200.0098 1215.1239 1229.3788 1243.1220 1251.4746 1332.4467 1360.2496 1402.8946 1414.6531 1459.7774 1465.0888 1474.2066 1486.0713 1495.0655 1600.8793 1656.1098 2996.1973 2997.1632 3017.8643 3036.7175 3069.3662 3077.2574 3094.1168 3109.8039 3150.8866 3505.6484 4.0109 2.6288 6.7267 4.4639 3.6516 6.0892 2.3369 2.2031 7.5912 1.2595 6.6704 10.8056 3.7950 6.3979 2.7746 5.1034 3.3210 5.5086 4.5044 1.1223 1.0980 4.0719 1.7205 5.3933 5.1963 2.0393 2.5469 2.4917 5.1760 1.4696 1.1345 4.8274 1.0821 1.2473 1.5199 1.1290 1.5484 1.3923 1.2626 1.0989 1.0733 1.0397 1.0699 1.1025 2.2090 9.7316 10.8397 1.0597 1.0362 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