Gaussian 09 GINC-KIMIK2131 CBGUSER 000092483 EM64L-G09RevD.01 19-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 250.0051999999999 0 1 AuxInfo=1/0/N:13,8,9,7,14,10,6,11,12,1,5,4,3,2/CRV:2.3,3.3,4.3,5.2,6.3,7.3,8.3,9.3,11.1,12.1/rA:20BrOOO1N1C3C3C3C3C3C3C3CC2HHHHHH/rB:;;;;s2;s6;s6;s8;s7;s1s2s9;s3s4s10;s3;s5s10;s7;s8;s9;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31189.inp" -scrdir="/scratch/" chk=000092483.chk nprocshared=8 mem=31GB #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 000092483 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 79 16 16 16 14 12 12 12 12 12 12 12 12 12 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 3 4 5 6 6 7 7 8 8 9 9 10 10 13 13 13 11 6 11 12 13 12 14 7 8 10 15 9 16 11 17 12 14 18 19 20 1.8952 1.3295 1.3588 1.3622 1.4317 1.223 1.1605 1.4709 1.3417 1.3463 1.0883 1.4152 1.0807 1.3756 1.0812 1.4941 1.4274 1.0941 1.0931 1.0941 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 12 2 2 7 6 6 10 6 6 9 8 8 11 7 7 12 1 1 2 3 3 4 3 3 3 18 18 19 2 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 11 13 7 8 8 10 15 15 9 16 16 11 17 17 12 14 14 2 9 9 4 10 10 18 19 20 19 20 20 104.5438 115.6856 120.0324 114.5854 125.3821 125.5787 114.5622 119.8589 104.1806 128.5067 127.3128 106.1385 127.1303 126.7312 116.607 122.4743 120.9103 124.1983 125.25 110.5517 125.7468 109.5775 124.6756 110.2358 108.1077 110.2374 108.732 110.7241 108.7364 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A30 A31 5 5 14 14 10 10 1 1 -1 -2 180.1418 estimate D2E/DX2|estimate D2E/DX2 180.0291 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 11 11 6 6 13 13 12 12 12 2 2 8 8 2 2 7 7 6 6 15 15 6 6 16 16 8 8 17 17 7 7 14 14 2 2 2 2 3 3 3 3 3 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 6 6 11 11 12 12 13 13 13 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 7 8 1 9 4 10 18 19 20 10 15 10 15 9 16 9 16 12 14 12 14 11 17 11 17 1 2 1 2 3 4 3 4 -179.9992 0.0123 179.9925 -0.0016 -0.0043 -179.9165 -61.2689 -179.9965 61.2697 1.1718 -178.662 -178.841 1.3252 -0.0174 179.9994 179.9948 0.0116 179.8367 0.8757 -0.3376 -179.2986 0.0149 -179.9897 179.9984 -0.0062 179.9975 -0.0085 0.0021 179.9961 -179.0626 1.024 -0.0842 -179.9976 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 94 120 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 20 20 20 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= 4560 NPrTT= 23517 LenC2= 4171 LenP2D= 14403. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 153 RedAO= T EigKep= 1.26D-03 NBF= 153 NBsUse= 153 1.00D-06 EigRej= -1.00D+00 NBFU= 153 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00845 0.01150 0.01272 0.01665 0.01912 0.01982 0.02008 0.02117 0.02192 0.02277 0.02362 0.02390 0.02655 0.02792 0.06218 0.07919 0.10096 0.10774 0.13475 0.14383 0.16005 0.16025 0.16033 0.16126 0.17368 0.18759 0.19854 0.22617 0.23560 0.24956 0.24994 0.25096 0.25285 0.26130 0.28818 0.32489 0.34053 0.34343 0.34450 0.34633 0.35122 0.35854 0.36006 0.38948 0.41382 0.42055 0.43969 0.47318 0.51557 0.52427 0.53196 0.58897 0.91953 1.26160 RFO step: Lambda=-4.96759835D-07. 1 2 0.00087054 0.00000097 0.00000083 0.00000029 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 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 3.58531 2.69325 2.63409 2.62362 2.80169 2.37567 2.26107 2.69415 2.65217 2.61881 2.07596 2.70922 2.05721 2.63147 2.05337 2.82636 2.70771 2.08411 2.07538 2.08411 1.85253 2.02049 2.10479 1.89343 2.28496 2.26609 2.00666 2.01043 1.88615 2.18803 2.20900 1.85068 2.23097 2.20155 2.03222 2.17493 2.07604 2.03979 2.30141 1.94199 2.16103 1.94253 2.17963 1.92217 1.82497 1.92218 1.94258 1.90821 1.94259 3.15610 3.14211 3.14153 0.00002 3.14149 -0.00011 -0.00006 -3.14158 -1.05311 3.14145 1.05279 -0.00027 3.14117 3.14122 -0.00053 0.00007 3.14149 -3.14142 0.00000 3.14125 0.00013 -0.00018 -3.14130 -0.00014 3.14153 -3.14156 0.00012 -3.14145 0.00016 0.00007 -3.14151 3.14149 -0.00003 -0.00055 3.14112 0.00002 0.00015 -0.00006 0.00003 -0.00002 0.00003 0.00043 0.00001 0.00022 -0.00004 0.00002 0.00012 0.00001 0.00003 0.00000 0.00011 -0.00001 0.00002 0.00002 0.00002 0.00003 0.00007 0.00005 -0.00006 0.00001 0.00006 -0.00004 -0.00002 -0.00003 0.00006 -0.00003 0.00000 -0.00001 0.00001 -0.00001 0.00008 -0.00007 0.00009 -0.00016 0.00007 -0.00003 0.00002 0.00001 0.00002 0.00003 0.00002 -0.00002 -0.00003 -0.00002 0.00001 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00011 0.00008 0.00003 0.00002 -0.00012 0.00005 0.00019 0.00004 0.00022 -0.00003 0.00004 0.00027 0.00006 0.00010 -0.00001 0.00010 0.00002 0.00006 0.00009 0.00006 0.00009 -0.00004 0.00009 -0.00006 -0.00003 0.00012 -0.00009 -0.00003 -0.00002 0.00012 -0.00011 -0.00004 -0.00001 0.00005 -0.00004 0.00018 -0.00014 0.00019 -0.00021 0.00002 0.00012 -0.00014 0.00002 -0.00003 -0.00010 -0.00002 0.00006 0.00002 0.00006 -0.00035 0.00011 0.00002 0.00003 0.00001 -0.00005 0.00008 0.00002 -0.00001 -0.00001 -0.00001 0.00010 -0.00002 0.00009 -0.00004 0.00000 0.00000 0.00001 0.00001 -0.00023 0.00009 -0.00011 0.00021 -0.00003 -0.00002 -0.00003 -0.00002 -0.00002 0.00005 -0.00003 0.00005 0.00023 0.00018 -0.00007 -0.00013 0.00003 0.00043 -0.00028 0.00003 0.00012 -0.00004 0.00016 -0.00005 0.00011 -0.00009 0.00003 0.00012 -0.00001 -0.00005 0.00000 0.00036 -0.00004 -0.00001 -0.00001 -0.00001 -0.00012 0.00032 -0.00012 -0.00006 0.00018 0.00012 -0.00014 0.00002 0.00000 0.00026 -0.00026 -0.00008 -0.00009 0.00018 -0.00001 0.00017 -0.00016 0.00036 -0.00062 0.00026 -0.00018 0.00017 0.00002 0.00013 0.00026 0.00011 -0.00016 -0.00016 -0.00016 0.00027 -0.00270 -0.00008 -0.00007 0.00002 0.00029 -0.00046 0.00031 -0.00006 -0.00008 -0.00010 -0.00005 0.00036 -0.00007 0.00034 -0.00017 0.00006 -0.00015 0.00008 0.00093 -0.00025 0.00051 -0.00067 0.00034 0.00015 0.00011 -0.00008 -0.00007 -0.00040 0.00012 -0.00021 -0.00103 -0.00026 0.00009 0.00086 0.00014 0.00051 -0.00025 0.00005 0.00001 0.00000 0.00034 -0.00001 0.00032 -0.00012 0.00007 0.00040 0.00005 0.00006 -0.00001 0.00045 -0.00002 0.00005 0.00007 0.00005 -0.00003 0.00028 -0.00003 -0.00012 0.00015 0.00024 -0.00023 -0.00001 -0.00002 0.00038 -0.00036 -0.00012 -0.00010 0.00022 -0.00005 0.00035 -0.00030 0.00054 -0.00083 0.00028 -0.00007 0.00003 0.00003 0.00010 0.00016 0.00009 -0.00010 -0.00014 -0.00010 -0.00008 -0.00259 -0.00006 -0.00004 0.00003 0.00024 -0.00038 0.00033 -0.00007 -0.00009 -0.00011 0.00005 0.00034 0.00001 0.00031 -0.00017 0.00006 -0.00014 0.00009 0.00070 -0.00016 0.00040 -0.00046 0.00031 0.00013 0.00008 -0.00011 -0.00009 -0.00034 0.00009 -0.00016 -0.00079 -0.00008 0.00002 0.00073 3.58545 2.69375 2.63384 2.62366 2.80169 2.37567 2.26142 2.69414 2.65250 2.61869 2.07604 2.70961 2.05725 2.63153 2.05336 2.82682 2.70769 2.08416 2.07545 2.08416 1.85250 2.02077 2.10476 1.89332 2.28511 2.26634 2.00643 2.01042 1.88613 2.18841 2.20864 1.85055 2.23087 2.20177 2.03217 2.17528 2.07574 2.04033 2.30058 1.94227 2.16096 1.94257 2.17966 1.92227 1.82514 1.92228 1.94247 1.90808 1.94249 3.15601 3.13952 3.14147 -0.00001 3.14151 0.00013 -0.00044 -3.14125 -1.05318 3.14136 1.05268 -0.00022 3.14151 3.14123 -0.00022 -0.00010 3.14155 -3.14157 0.00009 -3.14124 -0.00003 0.00022 3.14142 0.00017 -3.14152 -3.14148 0.00001 -3.14153 -0.00018 0.00016 3.14151 3.14070 -0.00011 -0.00053 -3.14133 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000427 0.000066 0.002937 0.000870 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.146325e-07 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 3 4 5 6 6 7 7 8 8 9 9 10 10 13 13 13 11 6 11 12 13 12 14 7 8 10 15 9 16 11 17 12 14 18 19 20 1.8973 1.4252 1.3939 1.3884 1.4826 1.2571 1.1965 1.4257 1.4035 1.3858 1.0986 1.4337 1.0886 1.3925 1.0866 1.4956 1.4329 1.1029 1.0982 1.1029 -DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 6 12 2 2 7 6 6 10 6 6 9 8 8 11 7 7 12 1 1 2 3 3 4 3 3 3 18 18 19 2 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 11 13 7 8 8 10 15 15 9 16 16 11 17 17 12 14 14 2 9 9 4 10 10 18 19 20 19 20 20 106.142 115.7656 120.5954 108.4858 130.9188 129.8377 114.9731 115.1893 108.0684 125.365 126.5666 106.0359 127.8249 126.1392 116.4375 124.6141 118.9484 116.8712 131.861 111.2678 123.8177 111.299 124.8833 110.1322 104.5633 110.1331 111.3015 109.3324 111.3025 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 A30 5 14 10 1 -1 180.831 -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 11 11 6 6 13 13 12 12 12 2 2 8 8 2 2 7 7 6 6 15 15 6 6 16 16 8 8 17 17 7 7 14 2 2 2 2 3 3 3 3 3 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 6 6 11 11 12 12 13 13 13 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 7 8 1 9 4 10 18 19 20 10 15 10 15 9 16 9 16 12 14 12 14 11 17 11 17 1 2 1 2 3 4 3 179.9965 0.0013 179.994 -0.0065 -0.0035 -179.9993 -60.3385 179.9918 60.3206 -0.0155 179.9756 179.9785 -0.0304 0.0042 179.9943 -179.9904 -0.0002 -180.0195 0.0076 -0.0105 180.0165 -0.0079 -180.0033 -179.998 0.0066 -179.9916 0.009 0.0039 180.0045 179.9942 -0.0016 -0.0313 -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 0 250.0051999999999 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5.077406 2.748616 0.000000 9.767439 7.103119 2.130712 2.734139 5.410772 6.470477 5.087547 7.596754 8.747864 4.105122 8.443920 2.726489 1.102862 4.688511 4.966877 7.723554 9.777098 0.000000 9.794826 7.323437 2.055007 3.810599 4.931316 6.978189 5.683697 8.254374 9.250710 4.435571 8.715325 3.306283 1.098242 4.535862 5.838677 8.563182 10.324007 1.817264 0.000000 9.767863 7.103344 2.130723 2.733867 5.411453 6.470430 5.087381 7.596550 8.747793 4.105051 8.444099 2.726372 1.102861 4.688785 4.966561 7.723133 9.776969 1.799421 1.817273 0.000000 1.3089775 0.1980063 0.1721810 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= 150 150 150 150 150 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 4560 NPrTT= 23517 LenC2= 4152 LenP2D= 14251. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 153 RedAO= T EigKep= 1.38D-03 NBF= 153 NBsUse= 153 1.00D-06 EigRej= -1.00D+00 NBFU= 153 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= 150 150 150 150 150 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 1 1 -639.260691461609 -639.133077607374 0.127613854235 -639.412492842279 -0.279415234905 -639.427647804549 -0.015154962269 -639.477538852303 -0.049891047754 -639.486123023158 -0.008584170855 -639.486997631935 -0.000874608777 -639.487074301511 -0.000076669576 -639.487080831942 -0.000006530431 -639.487083405611 -0.000002573669 -639.487083543982 -0.000000138371 -639.487083563921 -0.000000019939 -639.487083567073 -0.000000003152 -639.487083567336 -0.000000000263 -639.487083567356 -0.000000000020 -639.487083567374 -0.000000000018 -639.487083567 16 6.288031999318e+02 -3.049539989373e+03 1.001231425012e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=71318885. IVT= 90959 IEndB= 90959 NGot= 4160749568 MDV= 4091256739 LenX= 4091256739 LenY= 4091232889 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= 11781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 3.53109138e-01 1.42332276e+00 1.25936340e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 -0.004774944 -0.008284672 -0.000231410 0.010049785 -0.054012958 -0.001019437 0.005943306 -0.019196248 0.000245504 -0.017098279 0.042712247 -0.000425318 0.017348638 -0.075952111 0.001100960 -0.118150283 0.035121737 -0.000167405 0.049317465 0.008636884 -0.000384742 0.033850814 0.031465963 0.000711512 0.023573796 0.012622395 0.000475991 -0.019276501 -0.012015394 0.001017973 0.043239700 -0.006467034 0.000176189 0.029526222 -0.032695089 -0.000169108 -0.023739262 -0.001010074 0.000079273 -0.023528736 0.066796348 -0.001456859 -0.004103292 0.003852758 0.000075492 -0.002514126 0.002956945 0.000025966 0.004199405 -0.000753607 0.000023382 -0.002987254 0.006243710 0.003115269 0.002100080 -0.006170815 0.000078328 -0.002976533 0.006149016 -0.003271560 0.118150283 0.026592029 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -639.513249256412 -639.513291182245 -0.000041925833 -639.513291420109 -0.000000237864 -639.513291427675 -0.000000007566 -639.513291581308 -0.000000153633 -639.513291587299 -0.000000005991 -639.513291587810 -0.000000000511 -639.513291587988 -0.000000000178 -639.513291587987 0.000000000001 -639.513291587990 -0.000000000003 -639.513291588 10 6.277531325868e+02 -3.014103418094e+03 9.842928663821e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=71318885. IVT= 90959 IEndB= 90959 NGot= 4160749568 MDV= 4091256739 LenX= 4091256739 LenY= 4091232889 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= 11781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.867521 -18.820064 -18.770754 -14.013933 -10.044722 -10.035745 -10.001902 -9.970043 -9.962965 -9.957891 -9.953633 -9.951561 -9.949415 -1.060925 -1.021272 -0.942419 -0.834761 -0.807471 -0.783126 -0.769357 -0.713731 -0.668815 -0.616139 -0.587328 -0.546399 -0.539658 -0.516361 -0.474851 -0.451555 -0.440050 -0.433858 -0.416608 -0.410519 -0.405475 -0.393501 -0.378594 -0.378201 -0.360107 -0.333268 -0.317042 -0.314404 -0.300431 -0.294759 -0.293922 -0.289595 -0.275369 -0.266815 -0.242077 -0.220469 -0.132038 -0.070462 -0.049800 -0.033636 -0.015406 -0.001391 0.030176 0.038236 0.045533 0.045872 0.067217 0.086555 0.089949 0.093482 0.100910 0.108044 0.128139 0.150846 0.154283 0.167750 0.168431 0.187355 0.208293 0.215566 0.216575 0.226855 0.242522 0.243980 0.265204 0.276802 0.288875 0.298186 0.304127 0.308638 0.321218 0.327769 0.334263 0.343802 0.349069 0.358972 0.370864 0.381831 0.383688 0.386151 0.400392 0.407165 0.429807 0.431479 0.452331 0.454200 0.460045 0.463725 0.483394 0.490957 0.540431 0.557519 0.591206 0.610812 0.617500 0.652369 0.663213 0.684503 0.701004 0.721121 0.732223 0.773209 0.786470 0.823448 0.830869 0.842768 0.847728 0.858670 0.889686 0.919419 0.989029 1.000143 1.021983 1.037053 1.071298 1.082658 1.103452 1.123376 1.154656 1.199338 1.319791 1.344602 1.396542 1.639440 1.705821 1.725106 8.054240 22.251817 22.371388 22.447424 22.500333 22.521756 22.582451 22.635506 22.687341 22.724901 31.498404 41.477977 41.497438 41.539023 29.115063 29.115763 29.117212 22.047909 15.956239 15.957615 15.954881 15.954729 15.953395 15.958350 15.954668 15.955017 15.947702 2.474171 2.486582 2.811608 2.176263 0.934246 1.773556 1.586758 1.658524 1.693002 1.692572 1.644536 1.703924 1.628778 1.512975 1.523940 1.400893 1.424458 1.359945 2.022163 1.373038 1.518548 1.546840 1.594309 1.207034 2.192715 1.298793 2.175720 1.092651 1.934527 1.625614 1.676036 0.841542 1.260491 2.199727 2.416137 1.425407 1.717306 1.638592 2.000558 2.000994 1.898481 1.624251 1.666233 1.449470 0.360133 0.220803 1.476551 1.238945 2.034756 1.549309 1.977887 1.109536 1.691967 1.585547 1.977824 1.128206 1.576346 1.865214 1.451067 1.327344 1.179241 1.508350 1.732989 1.265776 2.121321 1.267665 2.116954 1.341113 1.372262 1.463440 1.343583 1.840751 1.602139 1.349576 1.613722 1.556958 2.051504 2.103834 1.455164 2.449709 2.036160 1.296111 1.255614 2.156448 2.798464 1.241549 1.570193 1.808591 1.554487 1.909966 2.844668 2.679540 1.984309 2.653296 2.014302 2.381543 1.804375 2.686014 1.991288 2.368729 2.702249 2.526199 2.741654 2.637128 2.678186 3.273128 3.354888 2.856286 3.291057 2.835723 3.035123 3.010081 2.943199 2.506060 2.653486 3.065451 2.856904 2.964334 2.848855 3.030121 2.792106 2.871448 3.992178 5.067274 5.417226 5.407508 3.473045 57.399883 57.401847 57.408298 57.391575 57.398921 57.396683 57.403538 57.386911 57.392075 80.058215 105.844513 105.848120 105.840709 6.277531325868D+02 PT944.800S 2017-06-19T23:41:05.000+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 Br O O O N C C C C C C C C C H H H H H H 0.094109 -0.146959 -0.231167 -0.227919 0.001390 0.398387 -0.386519 -0.390236 -0.205154 0.153041 -0.113715 0.182776 -0.523076 -0.176738 0.284443 0.278995 0.278919 0.241744 0.245874 0.241806 0.00000 -10.03575 -10.00190 -9.97004 -9.96297 -9.95789 -9.95363 -9.95156 -9.94942 -1.06093 -1.02127 -0.94242 -0.83476 -0.80747 -0.78313 -0.76936 -0.71373 -0.66881 -0.61614 -0.58733 -0.54640 -0.53966 -0.51636 -0.47485 -0.45155 -0.44005 -0.43386 -0.41661 -0.41052 -0.40548 -0.39350 -0.37859 -0.37820 -0.36011 -0.33327 -0.31704 -0.31440 -0.30043 -0.29476 -0.29392 -0.28960 -0.27537 -0.26682 -0.24208 -0.22047 -0.13204 -0.07046 -0.04980 -0.03364 -0.01541 -0.00139 0.03018 0.03824 0.04553 0.04587 0.06722 0.08655 0.08995 0.09348 0.10091 0.10804 0.12814 0.15085 0.15428 0.16775 0.16843 0.18736 0.20829 0.21557 0.21657 0.22685 0.24252 0.24398 0.26520 0.27680 0.28887 0.29819 0.30413 0.30864 0.32122 0.32777 0.33426 0.34380 0.34907 0.35897 0.37086 0.38183 0.38369 0.38615 0.40039 0.40716 0.42981 0.43148 0.45233 0.45420 0.46004 0.46372 0.48339 0.49096 0.54043 0.55752 0.59121 0.61081 0.61750 0.65237 0.66321 0.68450 0.70100 0.72112 0.73222 0.77321 0.78647 0.82345 0.83087 0.84277 0.84773 0.85867 0.88969 0.91942 0.98903 1.00014 1.02198 1.03705 1.07130 1.08266 1.10345 1.12338 1.15466 1.19934 1.31979 1.34460 1.39654 1.63944 1.70582 1.72511 8.05424 22.25182 22.37139 22.44742 22.50033 22.52176 22.58245 22.63551 22.68734 22.72490 31.49840 41.47798 41.49744 41.53902 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 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0.06640 0.03118 -0.12425 0.03176 0.02474 -0.23801 0.04346 -0.21609 0.33108 0.01090 -0.03521 0.07421 0.13505 -0.04300 -0.04720 0.08708 0.02642 0.23294 0.25112 0.07167 -0.02965 0.07578 -0.11500 -0.20628 0.15692 0.13909 0.34467 -0.32472 -0.08142 0.17200 0.40301 0.07788 0.50213 -0.77169 -1.29234 0.01777 0.21460 0.10637 0.12026 0.07414 0.22589 1.83300 1.10543 -0.10010 -0.58753 -0.13294 0.15046 0.29687 0.09948 0.15403 -0.11322 0.42555 -0.07313 0.33104 -0.01740 -0.00180 0.00058 0.04082 -0.17253 -0.00867 -0.02234 0.00636 -0.00771 0.00434 0.00048 -0.02049 0.05301 -0.01534 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.21737 0.80469 1.21085 1.08176 1.36651 0.37866 0.26411 0.52531 0.01671 0.01445 0.01116 1.13243 0.85918 0.96200 0.90295 1.02250 1.16306 1.22442 0.18313 0.31049 0.44017 1.13241 0.85926 0.95398 0.89240 0.98994 1.16812 1.25511 0.17812 0.35999 0.46863 1.13253 0.85916 0.97554 0.85839 1.27764 1.06357 1.03416 0.42685 0.24048 0.38798 1.16046 0.82959 0.95448 0.77690 0.82758 1.05509 0.81346 0.21681 0.16042 0.22519 1.17441 0.81392 0.77359 0.32039 0.92803 0.74515 0.87570 -0.13677 -0.08184 0.21237 1.17438 0.81388 0.75637 0.58909 0.91258 0.96993 0.72690 0.03778 0.16150 0.20983 1.17436 0.81416 0.75645 0.53184 0.88983 0.95587 0.77518 0.02340 0.19569 0.24855 1.17434 0.81423 0.75377 0.49026 0.94674 0.87717 0.81041 0.13289 -0.05277 0.23844 1.17426 0.81404 0.74899 0.41354 0.90168 0.87817 0.85370 -0.06236 -0.12082 0.23426 1.17450 0.81408 0.76299 0.56717 0.72848 0.89095 0.87205 0.05139 -0.02643 0.24471 1.17459 0.81387 0.80148 0.24082 0.88444 0.82660 0.74483 0.06960 0.08191 0.17726 1.17437 0.81431 0.75266 0.67648 0.67002 0.97836 0.98058 0.06344 0.19320 0.19848 1.17456 0.81361 0.78276 0.32191 0.79830 0.94092 0.79512 0.21565 0.12800 0.20264 0.50232 0.21540 0.50851 0.21838 0.50727 0.21843 0.50941 0.24663 0.51215 0.24519 0.50941 0.24663 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Br O O O N C C C C C C C C C H H H H H H 0.108424 -0.200318 -0.257967 -0.256308 -0.019978 0.375041 -0.352254 -0.365328 -0.185474 0.164545 -0.079884 0.184599 -0.501886 -0.173475 0.282281 0.273109 0.274293 0.243963 0.242655 0.243962 0.00000 6.27318986e-01 1.51959838e+00 4.43684089e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5945 3.8624 0.0113 4.1786 -62.3839 -96.3812 -89.8808 7.7245 0.0527 0.0022 20.4980 -13.4992 -6.9988 7.7245 0.0527 0.0022 -144.8978 79.1970 -1.2357 6.7442 -5.5449 -0.3513 -45.9723 12.4116 -0.2893 0.1704 -4051.9663 -1059.9313 -102.7977 239.9155 -1.2879 167.0958 -0.8298 -2.4182 -1.0620 -938.8484 -851.8157 -195.0941 -0.1911 -0.3584 41.2286 0 -639.5132916 7.07E-9 1.076E-4 15.239789,-10.0363565,-5.2034325,5.742948,0.0392145,0.0016371 C01 [X(C9H6Br1N1O3)] 0.627319 1.5195984 0.0044368 @ 0.000068488 0.000028342 -0.000000573 0.000168738 -0.000081786 0.000005166 -0.000063664 0.000028926 0.000001387 -0.000024460 0.000027488 0.000002473 0.000075633 -0.000420005 -0.000020690 -0.000260117 -0.000033209 -0.000006288 -0.000037026 -0.000063769 0.000004959 0.000005794 0.000204249 -0.000011868 0.000210683 -0.000051469 0.000013234 0.000192554 0.000009839 0.000016795 -0.000218022 -0.000072642 -0.000012323 -0.000033939 -0.000016215 -0.000019862 0.000078095 -0.000060372 0.000000613 -0.000125291 0.000422505 0.000027254 -0.000000501 0.000022033 -0.000004350 0.000040716 0.000019098 0.000002245 -0.000009492 0.000012143 0.000001682 -0.000022280 0.000015540 0.000003725 -0.000025599 -0.000007274 -0.000000322 -0.000020310 0.000016577 -0.000003258 250.0051999999999 AuxInfo=1/0/N:13,8,9,7,14,10,6,11,12,1,5,4,3,2/CRV:2.3,3.3,4.3,5.2,6.3,7.3,8.3,9.3,11.1,12.1/rA:20BrOOO1N1C3C3C3C3C3C3C3CC2HHHHHH/rB:;;;;s2;s6;s6;s8;s7;s1s2s9;s3s4s10;s3;s5s10;s7;s8;s9;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000092483 EM64L-G09RevD.01 19-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C9H6BrNO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 250.0051999999999 0 1 AuxInfo=1/0/N:13,8,9,7,14,10,6,11,12,1,5,4,3,2/CRV:2.3,3.3,4.3,5.2,6.3,7.3,8.3,9.3,11.1,12.1/rA:20BrOOO1N1C3C3C3C3C3C3C3CC2HHHHHH/rB:;;;;s2;s6;s6;s8;s7;s1s2s9;s3s4s10;s3;s5s10;s7;s8;s9;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25478.inp" -scrdir="/scratch/" chk=000092483-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 000092483 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 79 16 16 16 14 12 12 12 12 12 12 12 12 12 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000438 0.000105 0.004210 0.001505 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.329021e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 762.5440972853 153 355 153 49 49 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 250.0051999999999 AuxInfo=1/0/N:13,8,9,7,14,10,6,11,12,1,5,4,3,2/CRV:2.3,3.3,4.3,5.2,6.3,7.3,8.3,9.3,11.1,12.1/rA:20BrOOO1N1C3C3C3C3C3C3C3CC2HHHHHH/rB:;;;;s2;s6;s6;s8;s7;s1s2s9;s3s4s10;s3;s5s10;s7;s8;s9;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.816597 0.000000 7.899248 5.321802 0.000000 8.043656 5.230993 2.334683 0.000000 5.120662 3.341689 3.412023 4.818019 0.000000 4.047529 1.425205 4.923182 4.252912 3.951564 0.000000 5.282460 2.476316 3.643029 2.839363 3.607324 1.425685 0.000000 4.137619 2.295510 6.207385 5.183852 5.311539 1.403471 2.573607 0.000000 3.010783 2.300041 7.197971 6.469400 5.639178 2.296348 3.700543 1.433657 0.000000 5.776023 3.043200 2.381808 2.442958 2.629297 2.546455 1.385816 3.868400 4.816222 0.000000 1.897265 1.393901 6.705912 6.442986 4.594405 2.253617 3.609496 2.257748 1.392514 4.392541 0.000000 7.271485 4.522544 1.388358 1.257149 3.593254 3.836085 2.450114 5.013517 6.131649 1.495646 5.845790 0.000000 9.375652 6.760687 1.482591 2.747919 4.820249 6.239658 4.877616 7.445241 8.534462 3.752597 8.133153 2.432103 0.000000 5.259253 2.920740 2.693772 3.698514 1.196508 3.114207 2.495893 4.516654 5.106836 1.432857 4.299739 2.522815 4.174452 0.000000 6.173245 3.431863 3.908286 2.401621 4.605213 2.135851 1.098552 2.809487 4.159098 2.103139 4.385561 2.542798 4.896638 3.440615 0.000000 5.163756 3.345507 6.562302 5.165866 6.159983 2.218880 2.973404 1.088626 2.258338 4.355991 3.313824 5.259394 7.662945 5.246751 2.786590 0.000000 3.342601 3.344150 8.269744 7.439483 6.683966 3.351872 4.728331 2.268638 1.086597 5.888443 2.214609 7.173746 9.588790 6.188623 5.077405 2.748616 0.000000 9.767439 7.103119 2.130712 2.734138 5.410772 6.470476 5.087546 7.596754 8.747864 4.105122 8.443920 2.726488 1.102862 4.688510 4.966877 7.723553 9.777098 0.000000 9.794826 7.323438 2.055008 3.810599 4.931316 6.978189 5.683697 8.254374 9.250711 4.435572 8.715326 3.306283 1.098242 4.535863 5.838678 8.563182 10.324007 1.817264 0.000000 9.767864 7.103344 2.130723 2.733867 5.411453 6.470431 5.087381 7.596551 8.747794 4.105051 8.444099 2.726373 1.102862 4.688785 4.966561 7.723133 9.776970 1.799421 1.817273 0.000000 C9H6BrNO3 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 0 250.0051999999999 AuxInfo=1/0/N:13,8,9,7,14,10,6,11,12,1,5,4,3,2/CRV:2.3,3.3,4.3,5.2,6.3,7.3,8.3,9.3,11.1,12.1/rA:20BrOOO1N1C3C3C3C3C3C3C3CC2HHHHHH/rB:;;;;s2;s6;s6;s8;s7;s1s2s9;s3s4s10;s3;s5s10;s7;s8;s9;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;; 1.3089777 0.1980063 0.1721810 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= 4560 NPrTT= 23517 LenC2= 4152 LenP2D= 14251. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 153 RedAO= T EigKep= 1.38D-03 NBF= 153 NBsUse= 153 1.00D-06 EigRej= -1.00D+00 NBFU= 153 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= 150 150 150 150 150 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 1 1 -639.298673803563 -638.489141355960 0.809532447602 -639.075909518590 -0.586768162630 -639.424897838094 -0.348988319504 -639.489102992716 -0.064205154622 -639.508503544809 -0.019400552093 -639.511495242635 -0.002991697826 -639.513023987601 -0.001528744966 -639.513223745059 -0.000199757458 -639.513262334720 -0.000038589661 -639.513271511086 -0.000009176366 -639.513273481105 -0.000001970019 -639.513273882448 -0.000000401343 -639.513273908800 -0.000000026352 -639.513273914127 -0.000000005327 -639.513273914638 -0.000000000510 -639.513273914671 -0.000000000034 -639.513273914679 -0.000000000008 -639.513273915 18 6.277532590005e+02 -3.014103774604e+03 9.842931444031e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=71318827. IVT= 90901 IEndB= 90901 NGot= 402653184 MDV= 333160413 LenX= 333160413 LenY= 333136563 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= 11781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 402652827 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=71234189. 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= 11781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 8.09D-15 1.59D-09 XBig12= 9.71D+02 2.88D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 8.09D-15 1.59D-09 XBig12= 2.72D+02 3.91D+00. 60 vectors produced by pass 2 Test12= 8.09D-15 1.59D-09 XBig12= 2.78D+00 3.42D-01. 60 vectors produced by pass 3 Test12= 8.09D-15 1.59D-09 XBig12= 4.15D-03 1.07D-02. 52 vectors produced by pass 4 Test12= 8.09D-15 1.59D-09 XBig12= 1.73D-06 1.72D-04. 17 vectors produced by pass 5 Test12= 8.09D-15 1.59D-09 XBig12= 1.76D-10 1.81D-06. 2 vectors produced by pass 6 Test12= 8.09D-15 1.59D-09 XBig12= 2.77D-14 2.11D-08. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 311 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 152.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 253.096 13.348 149.927 0.000 -0.001 53.021 481.989 45.654 369.270 0.005 -0.001 76.841 (Enter /mnt/data/applications/G09/g09/l716.exe) PT715.800S 2017-06-19T23:45:27.000+02:00 -18.86751 -18.82006 -18.77076 -14.01393 -10.04472 -10.03574 -10.00189 -9.97004 -9.96296 -9.95789 -9.95363 -9.95155 -9.94942 -1.06092 -1.02127 -0.94242 -0.83476 -0.80746 -0.78312 -0.76935 -0.71373 -0.66881 -0.61613 -0.58732 -0.54640 -0.53965 -0.51636 -0.47485 -0.45155 -0.44005 -0.43385 -0.41661 -0.41052 -0.40547 -0.39350 -0.37859 -0.37820 -0.36010 -0.33326 -0.31704 -0.31440 -0.30043 -0.29476 -0.29392 -0.28959 -0.27536 -0.26681 -0.24208 -0.22046 -0.13203 -0.07046 -0.04980 -0.03363 -0.01540 -0.00139 0.03018 0.03825 0.04569 0.04588 0.06723 0.08655 0.08995 0.09349 0.10092 0.10804 0.12816 0.15083 0.15428 0.16775 0.16842 0.18736 0.20828 0.21558 0.21659 0.22685 0.24253 0.24401 0.26520 0.27682 0.28887 0.29817 0.30412 0.30864 0.32127 0.32774 0.33426 0.34378 0.34906 0.35895 0.37086 0.38181 0.38371 0.38616 0.40038 0.40711 0.42983 0.43146 0.45230 0.45423 0.45988 0.46370 0.48339 0.49093 0.54044 0.55753 0.59119 0.61081 0.61751 0.65237 0.66320 0.68451 0.70098 0.72110 0.73223 0.77321 0.78647 0.82345 0.83090 0.84277 0.84773 0.85866 0.88969 0.91943 0.98906 1.00016 1.02202 1.03706 1.07129 1.08270 1.10344 1.12336 1.15463 1.19932 1.31979 1.34464 1.39652 1.63943 1.70583 1.72511 8.05442 22.25182 22.37139 22.44743 22.50034 22.52176 22.58246 22.63550 22.68735 22.72491 31.49840 41.47798 41.49744 41.53902 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 Br O O O N C C C C C C C C C H H H H H H 0.108481 -0.200333 -0.257986 -0.256312 -0.019899 0.375079 -0.352337 -0.365334 -0.185588 0.164560 -0.079842 0.184599 -0.501882 -0.173545 0.282332 0.273110 0.274313 0.243972 0.242640 0.243971 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Br O O O N C C C C C C C C C 0.108481 -0.200333 -0.257986 -0.256312 -0.019899 0.375079 -0.070005 -0.092224 0.088725 0.164560 -0.079842 0.184599 0.228701 -0.173545 0.00000 4.04723949e-01 1.59345940e+00 -3.13969935e-04 2.53095873e+02 1.33478495e+01 1.49927159e+02 -3.79946881e-04 -1.35468433e-03 5.30214552e+01 -10.6322 -4.5929 -4.4792 -0.0009 -0.0007 -0.0001 32.6927 51.4482 51.8363 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 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 32.6800 51.4338 51.8349 88.9025 102.7716 126.8556 142.0300 146.6662 190.3155 257.4222 267.3599 276.8062 338.2902 364.0787 378.4661 419.3570 506.5451 566.5792 596.9317 658.0522 691.9796 726.5893 751.9810 768.5447 800.7479 876.3496 893.1254 899.4003 930.7336 957.8043 1019.7256 1064.1326 1090.3723 1114.2211 1153.3746 1174.3135 1217.7365 1284.8369 1319.7127 1356.9247 1423.1574 1449.7488 1454.1314 1461.0985 1518.8584 1599.7323 1644.7820 2173.5309 3006.9703 3109.5840 3123.6009 3156.7249 3225.0621 3252.9814 8.5066 5.5887 9.9840 2.4947 1.5289 6.4797 4.2529 11.6893 6.1659 8.1647 5.7582 8.3662 6.8503 6.6282 4.4353 8.1231 11.7105 9.5976 4.5989 4.8368 6.7994 7.6700 6.7258 6.4469 1.2525 1.3803 10.0171 6.8526 6.1234 1.3801 1.4947 3.9079 4.1058 1.2638 1.4869 1.7536 3.3407 5.4075 2.7595 2.2218 1.2057 7.0917 1.0495 1.0527 6.5572 9.6172 8.4215 12.6233 1.0297 1.1047 1.0887 1.1047 1.0958 1.1032 0.0054 0.0087 0.0158 0.0116 0.0095 0.0614 0.0505 0.1481 0.1316 0.3188 0.2425 0.3777 0.4619 0.5177 0.3743 0.8417 1.7704 1.8152 0.9655 1.2340 1.9183 2.3857 2.2408 2.2436 0.4732 0.6246 4.7078 3.2660 3.1253 0.7459 0.9157 2.6073 2.8761 0.9244 1.1654 1.4248 2.9187 5.2595 2.8316 2.4103 1.4388 8.7818 1.3075 1.3241 8.9126 14.5009 13.4231 35.1362 5.4856 6.2938 6.2586 6.4857 6.7152 6.8782 1.2686 5.1227 0.4629 0.0883 0.0565 2.0159 0.0181 1.4512 9.1236 4.7562 11.3334 6.7654 16.8815 4.6076 0.3797 3.4058 0.7569 2.0197 0.1422 2.3637 16.2058 10.0590 1.3366 13.4493 70.3888 0.0875 19.2634 1.7513 19.2059 19.2640 81.3725 38.2923 44.3159 0.0157 53.2577 197.2370 494.7569 26.0773 30.9410 32.0653 58.0407 182.7075 15.6301 13.2296 52.4662 311.3346 152.9485 7.8006 38.4882 24.6937 3.5033 13.2268 0.9104 0.5972 35 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 0.00 0.00 0.13 0.00 0.00 -0.06 0.00 0.00 0.08 0.00 0.00 0.18 0.00 0.00 -0.47 0.00 0.00 -0.13 0.00 0.00 -0.10 0.00 0.00 -0.17 0.00 0.00 -0.12 0.00 0.00 -0.12 0.00 0.00 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