Gaussian 09 GINC-KIMIK2063 CBGUSER 000225166 EM64L-G09RevD.01 10-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 221.99509999999987 0 1 AuxInfo=1/0/N:12,7,9,6,11,5,8,10,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1/rA:20BrOO1NC3C3C3C3C3C3C3CHHHHHHHH/rB:;;;s4;s5;s5;s1s6;s7;s2s8s9;s3s4;s11;s6;s7;s4;s9;s12;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26387.inp" -scrdir="/scratch/" chk=000225166.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000225166 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 79 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 3 0 0 2 0 0 0 0 0 0 0 0 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 (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 4 4 5 5 6 6 7 7 8 9 9 11 12 12 12 8 10 20 11 5 11 15 6 7 8 13 9 14 10 10 16 12 17 18 19 1.8995 1.3717 0.9913 1.2145 1.4317 1.4131 1.0212 1.4115 1.4091 1.3925 1.0911 1.3914 1.0988 1.4063 1.4048 1.088 1.503 1.0981 1.1043 1.0981 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 5 5 11 4 4 6 5 5 8 5 5 9 1 1 6 7 7 10 2 2 8 3 3 4 11 11 11 17 17 18 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 20 11 15 15 6 7 7 8 13 13 9 14 14 6 10 10 10 16 16 8 9 9 4 12 12 17 18 19 18 19 19 111.6492 125.8747 115.4162 118.7091 117.3166 122.4682 120.2152 119.7103 120.6105 119.6791 119.9603 120.2217 119.818 119.8195 120.4021 119.7784 119.6676 119.926 120.4063 116.6031 122.7288 120.6682 122.4559 123.9055 113.6386 112.6777 109.5981 112.6829 106.6993 108.1425 106.6987 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D37 D38 D39 D40 20 20 11 11 15 15 5 5 15 15 4 4 7 7 4 4 6 6 5 5 13 13 5 5 14 14 1 1 6 6 7 7 16 16 3 3 3 4 4 4 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 11 11 10 10 5 5 5 5 11 11 11 11 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 12 12 8 9 6 7 6 7 3 12 3 12 8 13 8 13 9 14 9 14 1 10 1 10 10 16 10 16 2 9 2 9 2 8 2 8 17 18 19 17 18 19 -179.9904 0.011 -179.9535 0.0493 0.0342 -179.963 -0.0087 179.9916 -179.9961 0.0043 -179.9948 0.0055 0.0024 -179.9973 179.9955 -0.0072 -0.0015 179.9958 179.9988 -0.0016 -0.0014 179.9981 -0.0002 179.9996 -179.9975 0.0023 0.0008 179.9994 -179.9988 -0.0001 179.9996 0.001 -0.0002 -179.9987 118.6157 -0.0273 -118.6729 -61.3846 179.9723 61.3267 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 101 120 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= 3828 NPrTT= 19371 LenC2= 3606 LenP2D= 12674. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 137 RedAO= T EigKep= 4.19D-04 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00726 0.01047 0.01272 0.01396 0.01518 0.01751 0.01969 0.02022 0.02045 0.02058 0.02066 0.02092 0.02094 0.02122 0.02133 0.07096 0.07483 0.13268 0.15098 0.16000 0.16000 0.16000 0.16003 0.16021 0.16683 0.18606 0.21305 0.22406 0.23282 0.23760 0.24458 0.25000 0.25011 0.25251 0.31690 0.33193 0.33536 0.33890 0.34012 0.34762 0.34970 0.35984 0.39196 0.40669 0.41305 0.44053 0.44144 0.44811 0.45435 0.48732 0.50696 0.51123 0.51420 0.84237 RFO step: Lambda=-4.75722210D-07. 1 2 0.00056998 0.00000037 0.00000036 0.00000012 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 D34 D35 D36 D37 D38 D39 D40 3.68746 2.64476 1.86991 2.39194 2.69242 2.64308 1.93289 2.68535 2.68239 2.65433 2.07078 2.66071 2.06095 2.67585 2.67619 2.07447 2.89038 2.08980 2.07699 2.08979 1.93254 2.24209 2.01589 2.02520 2.04898 2.15252 2.08169 2.10257 2.10277 2.07784 2.08485 2.08404 2.11429 2.08366 2.09079 2.10873 2.12439 2.07701 2.08179 2.06663 2.15241 2.06414 2.15610 2.14432 1.98277 1.94280 1.89438 1.94287 1.89746 1.88790 1.89749 -3.14149 0.00012 -3.14150 0.00010 0.00012 -3.14147 -0.00013 -3.14157 3.14144 0.00000 -3.14157 0.00004 0.00001 -3.14156 3.14157 -0.00003 -0.00001 3.14158 -3.14156 0.00000 0.00001 3.14157 0.00000 -3.14159 -3.14159 0.00001 -0.00003 3.14155 -3.14159 -0.00001 3.14159 0.00001 -0.00001 -3.14159 2.08702 -0.00064 -2.08837 -1.05473 3.14080 1.05307 0.00002 -0.00017 -0.00011 0.00011 0.00018 -0.00012 0.00001 -0.00001 0.00003 0.00017 0.00001 0.00000 0.00003 0.00000 0.00017 -0.00003 -0.00004 0.00002 0.00004 0.00002 0.00000 0.00004 -0.00009 0.00006 -0.00001 -0.00003 0.00004 0.00000 0.00000 0.00000 0.00001 -0.00007 0.00006 0.00002 0.00004 -0.00006 -0.00003 0.00003 0.00001 -0.00004 -0.00001 0.00004 0.00002 -0.00008 0.00006 0.00010 -0.00006 0.00010 -0.00004 -0.00008 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00006 -0.00005 0.00014 0.00010 0.00013 -0.00033 0.00000 -0.00008 -0.00001 0.00004 -0.00012 -0.00015 0.00003 -0.00012 0.00000 -0.00008 -0.00018 -0.00007 -0.00010 -0.00006 0.00045 -0.00008 -0.00014 0.00022 0.00014 -0.00017 0.00003 -0.00013 0.00000 0.00013 0.00010 -0.00034 0.00024 -0.00004 -0.00002 0.00007 -0.00012 0.00000 0.00012 0.00008 -0.00013 0.00005 0.00000 -0.00046 0.00045 0.00021 -0.00033 0.00021 -0.00003 -0.00005 -0.00002 0.00000 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00004 -0.00002 0.00003 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00011 0.00001 0.00012 -0.00016 -0.00004 0.00007 0.00013 -0.00039 -0.00032 0.00011 0.00039 -0.00019 0.00002 -0.00001 0.00009 0.00033 0.00010 0.00004 0.00008 0.00002 0.00039 -0.00004 -0.00008 0.00010 0.00019 0.00009 -0.00038 0.00026 -0.00053 0.00027 -0.00015 0.00000 0.00016 0.00003 0.00003 -0.00006 -0.00005 -0.00031 0.00036 0.00006 0.00017 -0.00023 -0.00012 0.00016 -0.00004 -0.00024 0.00004 0.00021 0.00009 -0.00020 0.00012 0.00063 -0.00034 0.00060 -0.00028 -0.00037 -0.00027 -0.00001 -0.00001 0.00000 0.00000 -0.00007 -0.00007 0.00040 -0.00044 0.00047 -0.00037 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00067 -0.00048 -0.00030 0.00017 0.00035 0.00054 0.00008 -0.00044 -0.00019 0.00021 0.00053 -0.00052 0.00002 -0.00010 0.00009 0.00037 -0.00002 -0.00012 0.00011 -0.00009 0.00040 -0.00012 -0.00026 0.00003 0.00009 0.00003 0.00007 0.00017 -0.00066 0.00049 -0.00001 -0.00018 0.00019 -0.00009 0.00002 0.00007 0.00005 -0.00064 0.00060 0.00002 0.00014 -0.00016 -0.00024 0.00016 0.00008 -0.00017 -0.00009 0.00026 0.00009 -0.00066 0.00057 0.00083 -0.00067 0.00081 -0.00031 -0.00042 -0.00029 -0.00002 -0.00001 -0.00002 -0.00002 -0.00008 -0.00008 0.00039 -0.00041 0.00045 -0.00034 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00078 -0.00048 -0.00018 0.00001 0.00031 0.00061 3.68754 2.64432 1.86972 2.39215 2.69294 2.64256 1.93291 2.68525 2.68248 2.65469 2.07076 2.66059 2.06106 2.67575 2.67659 2.07435 2.89012 2.08983 2.07708 2.08982 1.93261 2.24227 2.01523 2.02569 2.04897 2.15234 2.08187 2.10247 2.10280 2.07792 2.08490 2.08340 2.11489 2.08368 2.09093 2.10858 2.12415 2.07716 2.08187 2.06647 2.15232 2.06440 2.15619 2.14366 1.98334 1.94363 1.89371 1.94368 1.89716 1.88749 1.89720 -3.14151 0.00010 -3.14152 0.00009 0.00004 -3.14155 0.00026 3.14121 -3.14129 -0.00034 -3.14157 0.00003 0.00001 -3.14157 3.14157 -0.00002 -0.00001 3.14158 -3.14156 -0.00001 0.00002 3.14158 0.00000 -3.14159 3.14159 0.00000 -0.00003 3.14155 -3.14158 0.00000 3.14158 0.00001 -0.00001 -3.14159 2.08624 -0.00112 -2.08855 -1.05471 3.14112 1.05368 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000176 0.000052 0.002923 0.000570 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.237334e-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 4 4 4 5 5 6 6 7 7 8 9 9 11 12 12 12 8 10 20 11 5 11 15 6 7 8 13 9 14 10 10 16 12 17 18 19 1.9513 1.3995 0.9895 1.2658 1.4248 1.3987 1.0228 1.421 1.4195 1.4046 1.0958 1.408 1.0906 1.416 1.4162 1.0978 1.5295 1.1059 1.0991 1.1059 -DE/DX = 0.0|-DE/DX = -0.0002|-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 = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-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 10 5 5 11 4 4 6 5 5 8 5 5 9 1 1 6 7 7 10 2 2 8 3 3 4 11 11 11 17 17 18 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 20 11 15 15 6 7 7 8 13 13 9 14 14 6 10 10 10 16 16 8 9 9 4 12 12 17 18 19 18 19 19 110.7264 128.4625 115.5021 116.0354 117.398 123.3301 119.2719 120.4683 120.48 119.0517 119.4532 119.4069 121.1398 119.3851 119.7933 120.8216 121.7186 119.0038 119.2775 118.4094 123.3243 118.2664 123.5353 122.8605 113.6042 111.3142 108.5398 111.3182 108.7166 108.1689 108.7183 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 20 20 11 11 15 15 5 5 15 15 4 4 7 7 4 4 6 6 5 5 13 13 5 5 14 14 1 1 6 6 7 7 16 16 3 3 3 4 4 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 11 10 10 5 5 5 5 11 11 11 11 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 12 8 9 6 7 6 7 3 12 3 12 8 13 8 13 9 14 9 14 1 10 1 10 10 16 10 16 2 9 2 9 2 8 2 8 17 18 19 17 18 -179.9942 0.0066 -179.9946 0.006 0.0066 -179.9927 -0.0075 180.0012 -180.0088 -0.0001 -179.9989 0.0023 0.0005 -179.9983 179.9988 -0.0015 -0.0005 179.9991 -179.998 0.0001 0.0008 179.9989 0.0 -179.9998 180.0003 0.0006 -0.0018 179.9974 -179.9998 -0.0006 179.9998 0.0006 -0.0005 -179.9996 119.5772 -0.0365 -119.6549 -60.4313 179.9549 -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|-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 0 221.99509999999987 AuxInfo=1/0/N:12,7,9,6,11,5,8,10,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1/rA:20BrOO1NC3C3C3C3C3C3C3CHHHHHHHH/rB:;;;s4;s5;s5;s1s6;s7;s2s8s9;s3s4;s11;s6;s7;s4;s9;s12;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.010054 0.000000 7.079628 6.478269 0.000000 5.279509 5.590510 2.305227 0.000000 4.180883 4.160802 2.907053 1.431712 0.000000 2.859608 3.644841 4.300301 2.428324 1.411465 0.000000 4.710178 3.690681 2.787592 2.490271 1.409112 2.445335 0.000000 1.899454 2.363616 5.261587 3.710476 2.424741 1.392464 2.810738 0.000000 4.196907 2.436905 4.120394 3.751811 2.424846 2.814332 1.391401 2.442560 0.000000 2.879058 1.371695 5.185654 4.221231 2.790422 2.421057 2.417490 1.406250 1.404760 0.000000 6.628239 6.563857 1.214527 1.413122 2.533366 3.769566 3.016596 4.951556 4.406379 5.204156 0.000000 7.664989 7.955541 2.402238 2.441164 3.819207 4.845817 4.499774 6.151450 5.882958 6.585116 1.503028 0.000000 2.961181 4.514915 4.832916 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1.105871 4.785917 4.856369 2.559992 7.129556 1.791253 1.791948 0.000000 4.075661 0.989512 6.797465 6.129741 4.713661 4.429165 3.941245 3.253612 2.540875 1.979417 6.989089 8.450096 5.380279 4.665446 6.714730 2.368524 8.766930 9.112539 8.766546 0.000000 1.4804210 0.2951935 0.2465062 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= 135 135 135 135 135 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 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= 3828 NPrTT= 19371 LenC2= 3599 LenP2D= 12602. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 137 RedAO= T EigKep= 4.46D-04 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 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= 135 135 135 135 135 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 1 1 -527.330952291708 -527.296882863664 0.034069428045 -527.496412740402 -0.199529876738 -527.520130208968 -0.023717468566 -527.577264824220 -0.057134615252 -527.580107437542 -0.002842613323 -527.580460613808 -0.000353176266 -527.580506442265 -0.000045828457 -527.580509141355 -0.000002699091 -527.580509480104 -0.000000338749 -527.580509495718 -0.000000015614 -527.580509500374 -0.000000004656 -527.580509500554 -0.000000000180 -527.580509500576 -0.000000000023 -527.580509500601 -0.000000000025 -527.580509501 15 5.167502776902e+02 -2.485575910574e+03 8.119126156429e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=46074839. IVT= 76541 IEndB= 76541 NGot= 402653184 MDV= 357892313 LenX= 357892313 LenY= 357873103 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= 9453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -7.09658203e-01 -3.81828816e-01 7.55237493e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.014388108 -0.011656664 -0.000038066 0.023188263 0.012096075 0.000009251 -0.007187531 0.072389157 0.000115121 0.001686580 0.005765234 0.000003149 -0.014094095 -0.006983663 -0.000001914 -0.005051451 -0.002633051 0.000000390 -0.014621298 0.013010838 0.000042283 -0.008957049 0.004865741 0.000019648 0.003072615 -0.005067480 -0.000014241 0.000301267 0.000788069 0.000000998 0.015872405 -0.067281994 -0.000105259 -0.019094292 -0.002754266 0.000007595 -0.000574981 -0.002951988 -0.000006039 0.004182516 -0.005982975 -0.000017390 -0.002900515 -0.000312751 0.000000330 0.001704676 0.005548769 0.000010790 0.002288595 -0.003620413 -0.003728238 0.003222861 0.001051924 -0.000002065 0.002299140 -0.003635874 0.003711048 0.000274185 -0.002634688 -0.000007393 0.072389157 0.014431496 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -527.588496431606 -527.588503697234 -0.000007265628 -527.588499942138 0.000003755096 -527.588504937644 -0.000004995506 -527.588505046596 -0.000000108953 -527.588505053691 -0.000000007095 -527.588505055049 -0.000000001358 -527.588505055111 -0.000000000062 -527.588505055123 -0.000000000013 -527.588505055136 -0.000000000013 -527.588505055 10 5.162559841634e+02 -2.469559772032e+03 8.041322369987e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=46074839. IVT= 76541 IEndB= 76541 NGot= 402653184 MDV= 357892313 LenX= 357892313 LenY= 357873103 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= 9453 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 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 -18.805563 -18.746967 -14.053713 -10.017734 -9.985231 -9.967283 -9.967150 -9.930100 -9.925212 -9.915298 -9.913249 -0.985436 -0.960444 -0.874215 -0.799911 -0.752056 -0.707383 -0.682751 -0.665470 -0.591319 -0.585447 -0.525015 -0.512016 -0.499187 -0.442333 -0.425776 -0.416719 -0.410621 -0.393996 -0.382866 -0.380565 -0.363147 -0.354315 -0.352076 -0.340520 -0.312975 -0.310727 -0.284748 -0.257988 -0.251320 -0.226482 -0.213147 -0.192413 -0.057427 -0.054536 -0.048890 -0.009425 0.015484 0.036442 0.054594 0.055840 0.062661 0.092620 0.094255 0.102732 0.123479 0.127829 0.136523 0.167304 0.169284 0.170954 0.175671 0.203532 0.209993 0.243099 0.243166 0.264112 0.265400 0.273676 0.279123 0.291979 0.302975 0.324716 0.326811 0.339695 0.352570 0.360636 0.365998 0.370576 0.389427 0.394248 0.396556 0.406720 0.412452 0.430568 0.431256 0.458179 0.459723 0.489407 0.492243 0.498186 0.519247 0.549909 0.572139 0.601650 0.623807 0.634798 0.675262 0.689250 0.690302 0.700155 0.757927 0.763569 0.795646 0.813385 0.848805 0.873675 0.916306 0.931498 0.937747 0.972741 0.981566 1.024811 1.035927 1.041326 1.077918 1.079060 1.155887 1.215105 1.249362 1.305835 1.381915 1.430787 1.661004 1.734246 7.640986 22.254462 22.401803 22.520011 22.560345 22.601493 22.621429 22.683209 22.761114 31.481506 41.513826 41.534295 29.116608 29.117491 22.044839 15.958947 15.956599 15.956978 15.956611 15.953997 15.954680 15.954515 15.954956 2.577702 2.453427 2.104287 1.456981 0.964973 1.653596 1.427899 1.645649 1.630333 1.553939 1.636948 1.770726 1.286720 1.571884 1.496061 1.083216 1.316791 1.448742 1.143986 1.139184 1.362755 2.142122 1.359598 1.686524 1.854619 1.645034 1.090639 1.668743 0.790232 1.100338 2.387271 1.750852 1.708284 1.624792 1.455153 1.994651 1.241813 1.162173 0.237405 0.559645 0.446660 1.231414 1.823299 1.524459 1.520436 1.267208 1.367825 1.827201 1.498023 1.191376 1.796442 1.790845 1.130885 1.183223 1.772552 1.295572 1.245748 1.604884 1.522393 1.494307 1.317145 1.373305 1.498926 1.921778 1.959459 1.805195 1.388395 1.751999 2.507317 1.831629 1.533967 1.832927 1.996280 1.396652 1.833934 2.351763 1.178263 1.415693 2.952376 2.351738 2.314429 2.529601 2.119902 2.899362 2.145419 2.302728 2.305112 2.607386 2.259534 2.617246 2.668300 2.406567 2.467661 3.033179 3.114798 2.706432 2.929969 2.856759 2.594477 2.731390 2.949934 2.756996 2.843538 2.533450 3.014230 2.604639 2.760200 2.552370 2.745086 2.738066 3.479761 3.365575 5.019904 5.087159 3.422443 57.403484 57.405333 57.404936 57.404644 57.386302 57.388957 57.395749 57.381305 80.072422 105.845034 105.846502 5.162559841634D+02 PT540.400S 2017-12-10T10:46:01.000+01:00 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 N C C C C C C C C H H H H H H H H 0.046019 -0.415181 -0.226285 -0.470620 0.508026 -0.430833 -0.310316 -0.402873 -0.388198 0.466527 0.231794 -0.818351 0.244181 0.312333 0.307806 0.233171 0.242771 0.265123 0.242741 0.362164 0.00000 -9.96728 -9.96715 -9.93010 -9.92521 -9.91530 -9.91325 -0.98544 -0.96044 -0.87421 -0.79991 -0.75206 -0.70738 -0.68275 -0.66547 -0.59132 -0.58545 -0.52502 -0.51202 -0.49919 -0.44233 -0.42578 -0.41672 -0.41062 -0.39400 -0.38287 -0.38057 -0.36315 -0.35432 -0.35208 -0.34052 -0.31298 -0.31073 -0.28475 -0.25799 -0.25132 -0.22648 -0.21315 -0.19241 -0.05743 -0.05454 -0.04889 -0.00942 0.01548 0.03644 0.05459 0.05584 0.06266 0.09262 0.09426 0.10273 0.12348 0.12783 0.13652 0.16730 0.16928 0.17095 0.17567 0.20353 0.20999 0.24310 0.24317 0.26411 0.26540 0.27368 0.27912 0.29198 0.30297 0.32472 0.32681 0.33969 0.35257 0.36064 0.36600 0.37058 0.38943 0.39425 0.39656 0.40672 0.41245 0.43057 0.43126 0.45818 0.45972 0.48941 0.49224 0.49819 0.51925 0.54991 0.57214 0.60165 0.62381 0.63480 0.67526 0.68925 0.69030 0.70016 0.75793 0.76357 0.79565 0.81339 0.84881 0.87367 0.91631 0.93150 0.93775 0.97274 0.98157 1.02481 1.03593 1.04133 1.07792 1.07906 1.15589 1.21511 1.24936 1.30583 1.38192 1.43079 1.66100 1.73425 7.64099 22.25446 22.40180 22.52001 22.56034 22.60149 22.62143 22.68321 22.76111 31.48151 41.51383 41.53430 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 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 -18.80556 -18.74697 -14.05371 -10.01773 -9.98523 -9.96728 -9.96715 -9.93010 -9.92521 -9.91530 -9.91325 -0.98544 -0.96044 -0.87421 -0.79991 -0.75206 -0.70738 -0.68275 -0.66547 -0.59132 -0.58545 -0.52502 -0.51202 -0.49919 -0.44233 -0.42578 -0.41672 -0.41062 -0.39400 -0.38287 -0.38057 -0.36315 -0.35432 -0.35208 -0.34052 -0.31298 -0.31073 -0.28475 -0.25799 -0.25132 -0.22648 -0.21315 -0.19241 -0.05743 -0.05454 -0.04889 -0.00942 0.01548 0.03644 0.05459 0.05584 0.06266 0.09262 0.09426 0.10273 0.12348 0.12783 0.13652 0.16730 0.16928 0.17095 0.17567 0.20353 0.20999 0.24310 0.24317 0.26411 0.26540 0.27368 0.27912 0.29198 0.30297 0.32472 0.32681 0.33969 0.35257 0.36064 0.36600 0.37058 0.38943 0.39425 0.39656 0.40672 0.41245 0.43057 0.43126 0.45818 0.45972 0.48941 0.49224 0.49819 0.51925 0.54991 0.57214 0.60165 0.62381 0.63480 0.67526 0.68925 0.69030 0.70016 0.75793 0.76357 0.79565 0.81339 0.84881 0.87367 0.91631 0.93150 0.93775 0.97274 0.98157 1.02481 1.03593 1.04133 1.07792 1.07906 1.15589 1.21511 1.24936 1.30583 1.38192 1.43079 1.66100 1.73425 7.64099 22.25446 22.40180 22.52001 22.56034 22.60149 22.62143 22.68321 22.76111 31.48151 41.51383 41.53430 0.00004 0.00002 -0.00003 -0.00007 -0.00029 -0.00024 0.00032 -0.00014 -0.00027 -0.00022 -0.00006 0.01236 0.00040 0.01066 0.21327 0.44663 -0.04926 0.27497 0.13630 0.01267 0.09510 0.08733 -0.00870 0.10877 -0.03591 0.03656 -0.00001 -0.03066 0.00253 -0.11377 -0.00004 0.02988 -0.00396 0.00000 0.02511 -0.02548 -0.00002 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0.00014 0.00013 -0.00123 0.00024 0.00110 0.00035 -0.00069 0.00082 0.00020 0.01047 0.00069 -0.00443 -0.01107 -0.00578 -0.01079 0.00715 0.02486 0.06323 -0.00092 0.00239 0.10247 -0.00068 0.01335 -0.00480 0.00000 -0.02113 -0.07007 0.01652 0.00001 -0.04340 -0.01513 0.00000 -0.02049 -0.09376 -0.00007 0.00000 0.00000 0.01891 0.00000 0.00399 0.00001 0.00003 0.00001 0.04493 0.00000 1.05322 0.49241 0.00011 -0.64695 0.23157 -0.16811 0.00008 -0.07011 -0.30660 0.24822 -0.24836 -0.00059 0.00619 0.00062 -0.74864 -0.51287 0.19976 -0.00252 0.52134 0.23136 0.00029 0.35943 0.26640 -0.19824 0.00015 0.00002 -0.00987 0.15812 -0.13665 -0.12474 0.00010 0.15383 0.09108 -0.43310 0.00047 -0.28513 0.27943 0.00014 0.03509 0.01614 0.00002 0.00000 0.20250 0.16502 -0.00210 0.34805 -0.00008 -0.12345 -0.30399 -0.03820 0.23498 -0.44549 0.21671 0.00010 -0.00310 -0.85109 0.08166 0.51130 1.59137 -0.43337 -0.21930 0.24519 -0.25439 0.41980 -0.06545 -0.36914 -0.24336 -0.00003 0.99227 -0.15425 -0.04468 -0.02325 -0.04495 0.17682 0.00876 0.07230 0.00538 0.38352 -0.24460 -0.00505 -0.00968 -0.02635 0.04515 -0.00440 0.05951 0.05081 -0.01330 -0.00708 -0.00278 0.00279 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 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 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 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 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 1.21404 0.78585 1.13362 1.16364 1.35757 0.33205 0.36235 0.55193 0.01512 0.02486 0.02336 1.13231 0.85941 0.95010 0.90152 1.07172 1.06416 1.31741 0.33151 0.25993 0.52548 1.13252 0.85920 0.97331 0.86272 1.32507 1.03668 1.01641 0.44687 0.21811 0.38899 1.15915 0.83112 0.82376 0.74610 0.96754 0.98329 1.16894 0.10025 0.17872 0.48661 1.17436 0.81414 0.76339 0.29771 0.81970 0.93395 0.82536 -0.09803 -0.24813 0.20294 1.17432 0.81407 0.74672 0.54438 0.89653 0.93364 0.80532 0.09793 0.17336 0.24417 1.17435 0.81409 0.75209 0.54976 0.94538 0.91511 0.76434 0.08035 0.10798 0.22844 1.17445 0.81401 0.73704 0.71552 0.85193 0.84548 0.85031 0.07907 0.01372 0.28011 1.17433 0.81412 0.74561 0.54320 0.90883 0.92101 0.80220 0.02135 0.13727 0.27762 1.17441 0.81403 0.77154 0.29517 0.78694 0.92412 0.83209 -0.00293 -0.19999 0.18456 1.17458 0.81419 0.79359 0.24671 0.87011 0.86714 0.73055 0.08605 0.03913 0.16439 1.17419 0.81430 0.72477 0.72637 0.89585 0.91822 0.92545 0.19362 0.22413 0.20165 0.51204 0.24589 0.50367 0.18239 0.49758 0.18878 0.51197 0.26189 0.50500 0.25723 0.50480 0.22507 0.50501 0.25729 0.48334 0.15493 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 N C C C C C C C C H H H H H H H H 0.035617 -0.413544 -0.259880 -0.445477 0.514604 -0.430432 -0.331894 -0.361636 -0.345541 0.420060 0.213562 -0.798550 0.242071 0.313935 0.313639 0.226135 0.237764 0.270126 0.237704 0.361738 0.00000 -6.13901958e-01 -4.48770212e-01 -3.89677825e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5604 -1.1407 -0.0010 1.9328 -82.9118 -68.4113 -82.6078 21.2647 0.0448 0.0153 -4.9348 9.5657 -4.6308 21.2647 0.0448 0.0153 -117.5155 66.9204 0.1937 1.2653 8.4523 0.0631 -32.2015 17.9862 0.0708 0.0752 -3437.3069 -787.5575 -98.9280 327.3793 1.8070 221.4646 -0.7367 1.5250 -0.9643 -637.7097 -604.1220 -169.9695 -0.2047 0.5614 52.7029 0 -527.5885051 3.229E-9 9.245E-5 -3.6689166,7.1118393,-3.4429227,15.809797,0.0333331,0.011389 C01 [X(C8H8Br1N1O2)] -0.613902 -0.4487702 -0.0003897 @ 0.000009450 -0.000031580 -0.000000025 -0.000149931 0.000037955 0.000000273 -0.000045426 0.000117347 -0.000009689 -0.000355269 0.000063160 -0.000004168 0.000188522 -0.000002766 -0.000000309 -0.000186069 -0.000030213 -0.000000158 0.000073019 0.000058342 -0.000000688 0.000217635 0.000027537 0.000000274 -0.000102596 0.000158559 0.000000640 0.000202985 -0.000064793 -0.000000306 0.000103070 -0.000186479 0.000023905 0.000198397 0.000084795 -0.000006122 -0.000009679 -0.000012792 0.000000185 -0.000057038 -0.000031947 0.000000117 0.000070985 -0.000008123 -0.000001715 0.000011515 -0.000031647 -0.000000246 -0.000071930 -0.000036169 0.000008272 -0.000027152 0.000042563 0.000000017 -0.000069311 -0.000035343 -0.000009634 -0.000001177 -0.000118405 -0.000000625 221.99509999999987 AuxInfo=1/0/N:12,7,9,6,11,5,8,10,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1/rA:20BrOO1NC3C3C3C3C3C3C3CHHHHHHHH/rB:;;;s4;s5;s5;s1s6;s7;s2s8s9;s3s4;s11;s6;s7;s4;s9;s12;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000225166 EM64L-G09RevD.01 10-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C8H8BrNO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 221.99509999999987 0 1 AuxInfo=1/0/N:12,7,9,6,11,5,8,10,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1/rA:20BrOO1NC3C3C3C3C3C3C3CHHHHHHHH/rB:;;;s4;s5;s5;s1s6;s7;s2s8s9;s3s4;s11;s6;s7;s4;s9;s12;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26799.inp" -scrdir="/scratch/" chk=000225166-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 000225166 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 79 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 3 0 0 2 0 0 0 0 0 0 0 0 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 (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| 0.000388 0.000102 0.005048 0.001270 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.100284e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 621.5831145315 137 315 137 43 43 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 0 221.99509999999987 AuxInfo=1/0/N:12,7,9,6,11,5,8,10,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1/rA:20BrOO1NC3C3C3C3C3C3C3CHHHHHHHH/rB:;;;s4;s5;s5;s1s6;s7;s2s8s9;s3s4;s11;s6;s7;s4;s9;s12;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.086248 0.000000 7.230414 6.668093 0.000000 5.330430 5.671699 2.348293 0.000000 4.249533 4.249510 2.984752 1.424766 0.000000 2.910380 3.713311 4.383884 2.431585 1.421023 0.000000 4.778703 3.763061 2.905138 2.503456 1.419461 2.450858 0.000000 1.951318 2.418571 5.375988 3.729134 2.452836 1.404610 2.827433 0.000000 4.241251 2.478313 4.263036 3.770687 2.441873 2.806634 1.407984 2.431033 0.000000 2.925485 1.399546 5.349098 4.273920 2.850678 2.452772 2.466704 1.415996 1.416180 0.000000 6.685160 6.680268 1.265761 1.398660 2.542679 3.774789 3.076017 4.984785 4.479440 5.292196 0.000000 7.692479 8.074292 2.458154 2.451304 3.838039 4.843362 4.578604 6.176189 5.970426 6.675421 1.529521 0.000000 2.987884 4.578370 4.903861 2.651941 2.190850 1.095811 3.449269 2.160690 3.902341 3.437091 4.048233 4.811081 0.000000 5.869255 4.655995 2.188618 2.748342 2.173599 3.437429 1.090608 3.918019 2.181744 3.457029 2.784832 4.305851 4.350163 0.000000 5.252607 6.136610 3.222379 1.022839 2.081112 2.541688 3.383055 3.943406 4.522979 4.772428 2.063568 2.506929 2.313792 3.752482 0.000000 5.100605 2.730143 4.692954 4.662253 3.432644 3.904392 2.164799 3.426940 1.097762 2.175132 5.157671 6.683372 5.000101 2.504380 5.495719 0.000000 7.703797 8.328721 3.182543 2.758364 4.131089 4.962956 5.011186 6.320831 6.356614 6.940769 2.189066 1.105872 4.786940 4.856289 2.561135 7.129657 0.000000 8.685399 8.827735 2.565877 3.368748 4.668413 5.798987 5.176327 7.081710 6.584163 7.440757 2.148602 1.099094 5.857880 4.689081 3.575699 7.169514 1.791929 0.000000 7.702891 8.328226 3.182994 2.757737 4.130555 4.962150 5.010984 6.320102 6.356355 6.940272 2.189116 1.105872 4.785917 4.856368 2.559992 7.129556 1.791252 1.791948 0.000000 4.075661 0.989513 6.797464 6.129740 4.713661 4.429165 3.941245 3.253611 2.540875 1.979417 6.989089 8.450095 5.380278 4.665447 6.714730 2.368524 8.766929 9.112539 8.766546 0.000000 C8H8BrNO2 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 0 221.99509999999987 AuxInfo=1/0/N:12,7,9,6,11,5,8,10,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1/rA:20BrOO1NC3C3C3C3C3C3C3CHHHHHHHH/rB:;;;s4;s5;s5;s1s6;s7;s2s8s9;s3s4;s11;s6;s7;s4;s9;s12;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;; 1.4804215 0.2951935 0.2465062 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= 3828 NPrTT= 19371 LenC2= 3599 LenP2D= 12602. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 137 RedAO= T EigKep= 4.46D-04 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 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= 135 135 135 135 135 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 1 1 -527.341663637464 -527.219514145676 0.122149491787 -527.481850995206 -0.262336849530 -527.532537246893 -0.050686251687 -527.582116221223 -0.049578974330 -527.587817148541 -0.005700927318 -527.588467645493 -0.000650496951 -527.588509732542 -0.000042087049 -527.588520297232 -0.000010564690 -527.588521002817 -0.000000705585 -527.588521035252 -0.000000032435 -527.588521042540 -0.000000007288 -527.588521042934 -0.000000000394 -527.588521043005 -0.000000000071 -527.588521043021 -0.000000000016 -527.588521043 15 5.162561747489e+02 -2.469560457536e+03 8.041326472125e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=46075063. IVT= 76765 IEndB= 76765 NGot= 402653184 MDV= 357892089 LenX= 357892089 LenY= 357872879 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= 9453 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= 402652843 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=46004473. 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= 9453 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. 61 vectors produced by pass 0 Test12= 6.42D-15 1.59D-09 XBig12= 4.20D+02 1.51D+01. AX will form 61 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 6.42D-15 1.59D-09 XBig12= 1.26D+02 2.62D+00. 60 vectors produced by pass 2 Test12= 6.42D-15 1.59D-09 XBig12= 8.64D-01 2.27D-01. 60 vectors produced by pass 3 Test12= 6.42D-15 1.59D-09 XBig12= 1.04D-03 5.03D-03. 48 vectors produced by pass 4 Test12= 6.42D-15 1.59D-09 XBig12= 1.30D-07 4.06D-05. 10 vectors produced by pass 5 Test12= 6.42D-15 1.59D-09 XBig12= 1.40D-11 6.13D-07. 2 vectors produced by pass 6 Test12= 6.42D-15 1.59D-09 XBig12= 2.18D-15 5.87D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 301 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 121.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 189.842 -0.152 125.020 0.003 0.000 49.027 337.712 18.125 252.614 0.003 -0.001 71.157 (Enter /mnt/data/applications/G09/g09/l716.exe) PT620.600S 2017-12-10T10:48:41.000+01:00 -18.80556 -18.74696 -14.05370 -10.01771 -9.98523 -9.96728 -9.96714 -9.93010 -9.92522 -9.91530 -9.91324 -0.98544 -0.96044 -0.87421 -0.79991 -0.75205 -0.70738 -0.68275 -0.66547 -0.59132 -0.58544 -0.52501 -0.51201 -0.49918 -0.44233 -0.42577 -0.41671 -0.41062 -0.39399 -0.38286 -0.38056 -0.36314 -0.35431 -0.35207 -0.34052 -0.31297 -0.31072 -0.28474 -0.25798 -0.25132 -0.22648 -0.21314 -0.19241 -0.05743 -0.05454 -0.04888 -0.00942 0.01548 0.03645 0.05456 0.05584 0.06268 0.09262 0.09425 0.10275 0.12348 0.12783 0.13653 0.16733 0.16928 0.17095 0.17567 0.20354 0.21000 0.24309 0.24311 0.26415 0.26551 0.27367 0.27914 0.29198 0.30300 0.32467 0.32681 0.33966 0.35255 0.36058 0.36602 0.37059 0.38943 0.39421 0.39651 0.40668 0.41243 0.43059 0.43121 0.45817 0.45974 0.48942 0.49225 0.49813 0.51922 0.54989 0.57213 0.60162 0.62379 0.63479 0.67521 0.68925 0.69034 0.70016 0.75792 0.76356 0.79561 0.81339 0.84883 0.87371 0.91634 0.93149 0.93774 0.97274 0.98158 1.02482 1.03599 1.04132 1.07788 1.07906 1.15585 1.21513 1.24940 1.30584 1.38191 1.43077 1.66105 1.73421 7.64113 22.25446 22.40182 22.52002 22.56034 22.60151 22.62143 22.68321 22.76112 31.48152 41.51383 41.53431 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 N C C C C C C C C H H H H H H H H 0.035675 -0.413522 -0.259984 -0.445578 0.514604 -0.430295 -0.332166 -0.361704 -0.345475 0.419935 0.213927 -0.798594 0.242048 0.314040 0.313627 0.226131 0.237759 0.270131 0.237698 0.361744 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Br O O N C C C C C C C C 0.035675 -0.051778 -0.259984 -0.131951 0.514604 -0.188247 -0.018127 -0.361704 -0.119344 0.419935 0.213927 -0.053007 0.00000 5.22872374e-01 -5.52088853e-01 -1.20839592e-04 1.89842251e+02 -1.51873991e-01 1.25019503e+02 2.93278707e-03 3.77343751e-04 4.90270083e+01 -82.3977 -7.6968 -2.7808 -0.0011 -0.0009 -0.0008 4.2768 52.3885 71.6257 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 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