Gaussian 09 GINC-KIMIK2074 CBGUSER 000270902 EM64L-G09RevD.01 16-Mar-2018 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 220.0023999999999 0 1 AuxInfo=1/0/N:11,8,7,12,10,5,6,9,1,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2,12.1/rA:17BrO1NN2C3C3C3C3C3C3C3C3HHHHH/rB:;;s3;;s3s5;s5;s6;s2s5;s1s7;s8s10;s4s9;s7;s8;s3;s11;s12;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9130.inp" -scrdir="/scratch/" chk=000270902.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 000270902 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 79 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 78.9183361 15.9949146 14.0030740 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 3 0 2 2 0 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 2 3 3 3 4 5 5 5 6 7 7 8 8 9 10 11 12 10 9 4 6 15 12 6 7 9 8 10 13 11 14 12 11 16 17 1.9027 1.2113 1.3501 1.4119 1.0237 1.3077 1.4132 1.4101 1.481 1.4175 1.3866 1.098 1.3851 1.0881 1.4933 1.4111 1.094 1.0993 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 6 3 6 6 7 3 3 5 5 5 10 6 6 11 2 2 5 1 1 7 8 8 10 4 4 9 3 3 3 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 6 15 15 12 7 9 9 5 8 8 10 13 13 11 14 14 5 12 12 7 11 11 10 16 16 9 17 17 123.5107 115.0997 121.3897 119.6188 119.2734 120.0952 120.6315 118.7065 120.604 120.6895 119.4385 118.5252 122.0363 119.1922 120.4583 120.3495 124.336 122.7116 112.9525 119.7655 118.858 121.3765 120.0299 120.028 119.9421 125.1164 118.105 116.7786 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 15 4 4 15 15 3 3 7 7 9 9 6 6 9 9 6 6 7 7 3 3 5 5 5 5 13 13 6 6 14 14 2 2 5 5 1 1 7 7 3 3 3 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 4 4 6 6 6 6 12 12 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 11 11 11 11 12 12 5 8 5 8 9 17 3 8 3 8 10 13 10 13 2 12 2 12 11 14 11 14 1 11 1 11 10 16 10 16 4 17 4 17 8 16 8 16 0.0045 -179.9954 0.0049 -179.9993 -179.9952 0.0006 -0.0146 -179.9694 179.9948 -0.001 -0.0044 179.9998 0.0003 179.9995 179.9995 -0.0014 179.9937 -0.004 -0.0054 179.9968 -179.9954 0.0037 0.0003 179.9994 -179.9984 0.001 0.0025 -179.9981 0.001 179.9991 -179.9981 0.0 -179.9837 -0.0284 0.0141 179.9694 179.9977 -0.0004 -0.0017 -179.9998 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 96 102 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3321 NPrTT= 17088 LenC2= 3205 LenP2D= 11715. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 131 RedAO= T EigKep= 5.36D-04 NBF= 131 NBsUse= 131 1.00D-06 EigRej= -1.00D+00 NBFU= 131 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00936 0.01175 0.01477 0.01631 0.01658 0.01721 0.01830 0.02011 0.02029 0.02090 0.02112 0.02135 0.02181 0.02197 0.14644 0.16000 0.16001 0.16006 0.16019 0.18870 0.21679 0.22442 0.23335 0.23957 0.24454 0.24715 0.25001 0.25023 0.29473 0.33583 0.33786 0.33937 0.34370 0.35046 0.39075 0.40817 0.42184 0.43163 0.43745 0.44142 0.46687 0.48259 0.50564 0.61073 0.83280 RFO step: Lambda=-8.29507116D-07. 1 2 0.00026767 0.00000009 0.00000011 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 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 3.70388 2.41009 2.59331 2.64046 1.92776 2.52663 2.69934 2.68272 2.80902 2.68905 2.64311 2.06753 2.65077 2.07107 2.78720 2.68826 2.06652 2.06758 2.18865 1.98611 2.10842 2.04206 2.08601 2.08674 2.11044 2.06480 2.11682 2.10156 2.08310 2.05764 2.14245 2.08618 2.10455 2.09245 2.15671 2.13967 1.98681 2.09206 2.07097 2.12015 2.08937 2.09708 2.09673 2.19731 2.01403 2.07185 -0.00001 -3.14158 0.00004 -3.14155 -3.14158 0.00002 -0.00009 -3.14139 -3.14158 0.00001 0.00003 -3.14157 0.00000 -3.14159 3.14157 -0.00001 -3.14152 -0.00011 0.00008 3.14150 3.14158 -0.00001 -0.00001 3.14158 -3.14159 0.00000 0.00000 3.14158 0.00000 3.14159 -3.14159 0.00000 3.14157 -0.00033 0.00015 3.14144 3.14159 0.00000 0.00000 -3.14158 -0.00031 -0.00006 0.00011 0.00014 -0.00003 -0.00017 -0.00008 -0.00012 -0.00030 0.00003 -0.00005 0.00003 -0.00022 -0.00007 0.00003 -0.00006 0.00003 -0.00003 -0.00004 -0.00006 0.00010 -0.00004 -0.00005 -0.00006 0.00011 0.00002 -0.00005 0.00003 0.00006 -0.00007 0.00001 -0.00004 0.00000 0.00004 0.00000 -0.00015 0.00015 0.00000 0.00006 -0.00006 0.00007 -0.00004 -0.00003 -0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00011 0.00027 0.00019 -0.00008 0.00003 0.00017 0.00004 -0.00003 -0.00027 -0.00003 -0.00008 -0.00002 -0.00003 -0.00003 -0.00039 -0.00009 -0.00003 0.00001 0.00000 -0.00012 0.00012 -0.00012 0.00005 -0.00012 0.00007 0.00002 0.00002 -0.00004 -0.00009 -0.00001 0.00009 0.00001 0.00002 -0.00003 -0.00014 -0.00013 0.00027 -0.00005 -0.00005 0.00010 -0.00003 0.00000 0.00002 -0.00006 -0.00017 0.00022 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00151 -0.00023 0.00008 0.00042 -0.00011 -0.00039 -0.00020 -0.00023 -0.00067 0.00011 -0.00002 0.00009 -0.00042 -0.00015 0.00041 -0.00005 0.00012 -0.00011 -0.00009 -0.00037 0.00046 -0.00005 -0.00023 -0.00016 0.00039 0.00010 -0.00025 0.00015 0.00034 -0.00039 0.00005 -0.00018 -0.00006 0.00024 0.00015 -0.00047 0.00032 0.00009 0.00030 -0.00039 0.00031 -0.00019 -0.00012 -0.00012 0.00027 -0.00015 0.00007 -0.00003 -0.00015 -0.00016 -0.00004 -0.00006 0.00027 -0.00036 -0.00005 -0.00003 -0.00010 -0.00009 0.00002 -0.00001 0.00007 0.00004 -0.00038 0.00037 -0.00043 0.00032 0.00004 0.00003 0.00003 0.00001 -0.00002 0.00000 0.00001 0.00003 -0.00001 0.00000 0.00001 0.00001 0.00026 0.00091 -0.00048 0.00017 0.00002 0.00001 -0.00001 -0.00001 -0.00162 0.00005 0.00027 0.00035 -0.00008 -0.00022 -0.00015 -0.00025 -0.00094 0.00008 -0.00010 0.00008 -0.00045 -0.00019 0.00002 -0.00014 0.00010 -0.00010 -0.00009 -0.00049 0.00058 -0.00016 -0.00019 -0.00028 0.00047 0.00012 -0.00023 0.00011 0.00026 -0.00040 0.00014 -0.00018 -0.00004 0.00022 0.00001 -0.00060 0.00059 0.00004 0.00025 -0.00029 0.00029 -0.00019 -0.00010 -0.00018 0.00011 0.00007 0.00007 -0.00003 -0.00014 -0.00016 -0.00004 -0.00005 0.00026 -0.00034 -0.00005 -0.00003 -0.00010 -0.00009 0.00002 -0.00001 0.00007 0.00004 -0.00037 0.00037 -0.00043 0.00031 0.00004 0.00003 0.00003 0.00001 -0.00002 0.00000 0.00001 0.00003 -0.00001 0.00000 0.00001 0.00001 0.00026 0.00088 -0.00047 0.00015 0.00002 0.00001 -0.00001 -0.00001 3.70226 2.41013 2.59358 2.64081 1.92768 2.52641 2.69918 2.68247 2.80808 2.68913 2.64301 2.06761 2.65033 2.07089 2.78722 2.68812 2.06662 2.06748 2.18856 1.98563 2.10900 2.04190 2.08582 2.08646 2.11090 2.06492 2.11659 2.10167 2.08336 2.05724 2.14259 2.08601 2.10451 2.09267 2.15671 2.13908 1.98740 2.09211 2.07122 2.11986 2.08966 2.09690 2.09663 2.19713 2.01413 2.07193 0.00006 3.14158 -0.00010 3.14148 3.14157 -0.00003 0.00017 3.14145 3.14156 -0.00002 -0.00007 3.14153 0.00001 3.14158 -3.14154 0.00003 3.14129 0.00026 -0.00035 -3.14138 -3.14156 0.00002 0.00002 -3.14159 3.14158 0.00000 0.00001 -3.14157 0.00000 3.14159 -3.14158 0.00001 -3.14136 0.00055 -0.00032 -3.14159 -3.14158 0.00001 -0.00001 3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000311 0.000072 0.001238 0.000268 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.028452e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 2 3 3 3 4 5 5 5 6 7 7 8 8 9 10 11 12 10 9 4 6 15 12 6 7 9 8 10 13 11 14 12 11 16 17 1.96 1.2754 1.3723 1.3973 1.0201 1.337 1.4284 1.4196 1.4865 1.423 1.3987 1.0941 1.4027 1.096 1.4749 1.4226 1.0936 1.0941 -DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 4 4 6 3 6 6 7 3 3 5 5 5 10 6 6 11 2 2 5 1 1 7 8 8 10 4 4 9 3 3 3 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 6 15 15 12 7 9 9 5 8 8 10 13 13 11 14 14 5 12 12 7 11 11 10 16 16 9 17 17 125.4005 113.796 120.8035 117.0016 119.5195 119.5614 120.9191 118.3044 121.285 120.4105 119.3528 117.8942 122.7531 119.5296 120.5819 119.8885 123.5702 122.5941 113.8357 119.8665 118.6579 121.4756 119.7119 120.1541 120.134 125.8964 115.3952 118.7083 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 6 15 4 4 15 15 3 3 7 7 9 9 6 6 9 9 6 6 7 7 3 3 5 5 5 5 13 13 6 6 14 14 2 2 5 5 1 1 7 3 3 3 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 4 4 6 6 6 6 12 12 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 11 11 11 12 12 5 8 5 8 9 17 3 8 3 8 10 13 10 13 2 12 2 12 11 14 11 14 1 11 1 11 10 16 10 16 4 17 4 17 8 16 8 -0.0006 180.0007 0.0023 180.0025 180.001 0.0011 -0.0053 180.0115 180.0007 0.0006 0.0016 180.0014 -0.0002 180.0002 -180.0011 -0.0006 180.004 -0.0064 0.0048 -180.0055 -180.0008 -0.0007 -0.0006 -180.0005 180.0004 -0.0002 0.0 -180.0006 0.0002 179.9999 -179.9998 -0.0001 -180.0015 -0.0188 0.0087 -180.0086 -180.0004 -0.0001 0.0002 -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 0 220.0023999999999 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-0.06433 -0.04227 0.10075 -0.09776 -0.02205 -0.02919 -0.08641 0.01040 -0.11342 -0.15119 -0.00378 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 N 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 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 N 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 1.21343 0.79312 1.00589 1.30699 1.35748 0.21611 0.46457 0.54476 0.01150 0.02274 0.01831 1.13243 0.85924 0.97198 0.84012 1.33711 1.08219 0.99033 0.44252 0.18682 0.34735 1.15913 0.83114 0.82611 0.74827 0.93130 0.99103 1.17634 0.14155 0.21499 0.43972 1.15986 0.83021 0.90429 0.73365 1.03249 1.00889 0.84347 0.13019 0.00998 0.26894 1.17429 0.81383 0.75460 0.44200 0.92922 0.90450 0.80327 -0.01324 -0.20554 0.24261 1.17434 0.81389 0.76403 0.33346 0.84577 0.93828 0.80572 -0.06837 -0.18567 0.19295 1.17435 0.81395 0.75431 0.55133 0.90586 0.97213 0.74935 -0.01471 0.18847 0.18672 1.17430 0.81411 0.75055 0.52165 0.91241 0.94037 0.79312 0.06091 0.16371 0.24904 1.17444 0.81388 0.78512 0.28273 0.93127 0.88481 0.73235 0.04331 0.08447 0.16933 1.17443 0.81401 0.74434 0.67540 0.82056 0.92130 0.82738 -0.03217 0.04142 0.27794 1.17439 0.81406 0.75876 0.50835 0.94911 0.91409 0.75642 0.06929 -0.01896 0.20910 1.17436 0.81409 0.76490 0.55491 0.95644 0.86238 0.78630 0.20918 0.09070 0.23173 0.50381 0.20155 0.51543 0.24095 0.49009 0.17402 0.51167 0.23291 0.50651 0.22878 0.8691 5.2473 0.0004 5.3188 -81.9041 -74.7135 -79.9955 -1.3471 0.0009 0.0000 -3.0331 4.1575 -1.1244 -1.3471 0.0009 0.0000 -101.9602 82.4479 0.0008 -24.0051 6.8557 -0.0025 -41.5825 4.7570 0.0094 0.0012 -2637.7232 -800.1878 -89.8798 146.0437 -0.0693 23.4388 -0.0485 -0.1006 -0.0403 -560.4775 -475.1810 -159.6970 0.0051 -0.0366 31.4656 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.0023999999999 AuxInfo=1/0/N:11,8,7,12,10,5,6,9,1,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2,12.1/rA:17BrO1NN2C3C3C3C3C3C3C3C3HHHHH/rB:;;s3;;s3s5;s5;s6;s2s5;s1s7;s8s10;s4s9;s7;s8;s3;s11;s12;/rC:;;;;;;;;;;;;;;;;; 0.000000 5.633187 0.000000 6.165988 4.099370 0.000000 7.033090 3.651499 1.372323 0.000000 4.249118 2.435718 2.426007 2.872906 0.000000 4.768990 3.701734 1.397272 2.461141 1.428427 0.000000 2.920316 2.925261 3.723645 4.292189 1.419635 2.460505 0.000000 4.240658 4.905827 2.458104 3.747351 2.474487 1.422984 2.848224 0.000000 5.443212 1.275362 2.825009 2.505105 1.486469 2.518947 2.528548 3.828545 0.000000 1.960006 4.320873 4.206020 5.106190 2.432751 2.809160 1.398673 2.443238 3.801721 0.000000 2.922272 5.150986 3.727691 4.901950 2.837433 2.441340 2.461254 1.402729 4.323729 1.422565 0.000000 6.710157 2.414238 2.310202 1.337037 2.481325 2.789271 3.807451 4.210928 1.474923 4.911187 5.087207 0.000000 3.067355 2.595160 4.584000 4.915722 2.160024 3.439305 1.094090 3.941929 2.712852 2.192974 3.467373 4.160867 0.000000 5.089853 5.864414 2.717751 4.089882 3.470176 2.193836 3.944176 1.095965 4.710916 3.438148 2.168166 4.831871 5.037891 0.000000 6.759411 5.116839 1.020127 2.013363 3.361195 2.110191 4.562161 2.680258 3.843512 4.824015 4.071533 3.198597 5.494295 2.508796 0.000000 3.012693 6.223838 4.621689 5.872759 3.930900 3.436443 3.445838 2.169012 5.417253 2.186666 1.093555 6.150097 4.368733 2.498190 4.797797 0.000000 7.642786 2.689956 3.284912 2.059004 3.485023 3.882528 4.722488 5.303227 2.218742 5.913230 6.167948 1.094118 4.904766 5.894701 4.065429 7.236788 0.000000 1.6534727 0.3453332 0.2856701 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= 17 MxSgA2= 17. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F 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= 3321 NPrTT= 17088 LenC2= 3204 LenP2D= 11685. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 131 RedAO= T EigKep= 5.82D-04 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= 17 MxSgA2= 17. 1 Closed 1 1 1 -505.101105574765 -504.495424077382 0.605681497384 -505.006533202788 -0.511109125406 -505.279828247550 -0.273295044762 -505.287151797095 -0.007323549545 -505.298018975606 -0.010867178511 -505.298524572766 -0.000505597160 -505.298942022017 -0.000417449250 -505.299006420685 -0.000064398669 -505.299009925651 -0.000003504966 -505.299010650744 -0.000000725093 -505.299010738495 -0.000000087751 -505.299010745031 -0.000000006537 -505.299010745477 -0.000000000445 -505.299010745617 -0.000000000141 -505.299010745618 0.000000000000 -505.299010746 16 4.945878035259e+02 -2.393739378691e+03 7.831600592889e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=38602538. IVT= 71639 IEndB= 71639 NGot= 402653184 MDV= 365200565 LenX= 365200565 LenY= 365182963 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. 3.41945701e-01 2.06444781e+00 1.65300467e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 35 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 0.019533913 -0.008363638 0.000001029 0.001952989 -0.088350333 -0.000017467 0.018432179 -0.001035405 0.000013120 -0.022395715 0.022015700 -0.000002159 -0.000460269 -0.001956292 0.000003813 -0.010116987 0.015042599 -0.000002538 -0.002068757 -0.010484682 -0.000000391 -0.009374275 0.003022613 -0.000000446 -0.011133248 0.081731934 0.000024352 -0.004110292 0.002570359 0.000000262 0.012092755 0.005474751 -0.000000365 0.007749529 -0.027609492 -0.000045901 -0.001323237 0.002375773 -0.000001020 -0.000343270 0.005105612 0.000000894 0.000664277 -0.003738395 0.000000010 0.000134762 -0.000160180 0.000000591 0.000765646 0.004359074 0.000026214 0.088350333 0.018800203 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -505.307475260612 -505.307469347167 0.000005913445 -505.307474978823 -0.000005631655 -505.307512347644 -0.000037368821 -505.307525764479 -0.000013416835 -505.307525925807 -0.000000161328 -505.307525955818 -0.000000030011 -505.307525959059 -0.000000003240 -505.307525959163 -0.000000000105 -505.307525959183 -0.000000000020 -505.307525959185 -0.000000000003 -505.307525959 11 4.941015733695e+02 -2.381229992708e+03 7.771892300380e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=38602538. IVT= 71639 IEndB= 71639 NGot= 402653184 MDV= 365200565 LenX= 365200565 LenY= 365182963 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.748683 -14.105479 -14.077482 -9.996119 -9.994123 -9.984780 -9.954762 -9.953141 -9.952438 -9.950529 -9.942191 -0.986436 -0.940605 -0.836723 -0.803460 -0.767097 -0.729880 -0.705222 -0.625154 -0.616345 -0.594333 -0.534073 -0.527438 -0.484108 -0.443509 -0.440689 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0.01809 0.10588 0.04755 0.00000 -0.05691 -0.06419 0.00000 -0.00617 -0.01434 0.00000 0.03338 0.08828 0.00002 -0.00346 -0.00247 -0.00003 0.06004 0.08177 -0.00066 -0.06539 0.08785 -0.09237 -0.00001 -0.06671 -0.00004 -0.01257 -0.00005 0.12271 0.02897 -0.03415 0.00005 0.02023 -0.05664 -0.06455 -0.07589 -0.00215 0.03088 0.00930 -0.09285 -0.01119 -0.00097 -0.00316 0.10948 0.00769 0.04966 -0.02657 0.21182 -0.22871 -0.13324 0.00459 0.25127 0.04782 0.41524 0.40670 -1.09229 -0.19765 -0.55343 -0.11499 -0.61915 0.01005 0.05503 0.02231 0.01008 -0.00789 0.00985 0.00247 -0.00558 0.00586 -0.00102 0.01417 -0.01877 0.00109 -0.00004 -0.00008 0.00299 -0.00102 0.00214 0.00054 0.00256 0.00054 0.00072 -0.00106 0.00098 -0.00253 0.00931 0.01015 0.02685 0.01473 -0.00594 -0.00567 0.02765 0.00683 -0.01018 -0.00980 0.01341 -0.06969 -0.03884 0.01025 0.00002 0.02694 -0.14550 -0.02787 -0.00003 0.07616 0.00002 -0.06130 0.00002 0.08459 0.00623 0.00000 -0.00003 -0.00004 -0.06587 -0.00004 0.00007 -0.03934 0.00001 -0.00018 0.11039 -0.02618 0.00007 0.06418 -0.08421 0.31584 -0.00012 0.06798 -1.05059 -0.02522 0.05743 0.04159 0.20144 -0.08986 0.94755 0.80151 -0.00009 -0.78559 0.01750 0.00019 -0.95967 -0.15316 0.00005 0.79702 1.20060 0.00015 -0.37434 -0.18542 0.00031 -0.22396 0.70396 -0.01492 -1.30499 1.15239 -0.42896 0.00010 -0.10404 -0.00037 -0.30851 -0.00088 1.55620 0.38197 0.15572 0.00010 0.05324 -1.17701 -1.17867 -1.66936 -0.04687 0.65706 1.05950 0.21927 -1.78026 -0.14369 0.39501 0.35088 -0.63801 -0.41071 0.97657 -1.87765 1.00944 1.17017 -0.59096 -0.86496 -1.03171 -0.54980 -0.40637 2.49455 -0.06993 2.01105 0.47427 2.38330 0.00236 -0.25435 -0.07212 -0.05489 0.10459 -0.09841 -0.02061 -0.02139 -0.09511 0.01462 -0.11555 0.13313 -0.01208 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 N 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 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 N 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 1.21501 0.78712 0.99514 1.30366 1.35742 0.22744 0.47442 0.55244 0.01130 0.02282 0.01920 1.13255 0.85914 0.97607 0.86902 1.33533 1.03543 0.98863 0.46173 0.21504 0.36397 1.15915 0.83112 0.82765 0.74992 0.93317 0.99409 1.16704 0.13765 0.22437 0.43864 1.16002 0.83006 0.91425 0.77040 1.00043 0.99391 0.84009 0.13008 0.02895 0.27295 1.17432 0.81385 0.75381 0.45661 0.92350 0.89685 0.79930 -0.01920 -0.20340 0.24400 1.17435 0.81391 0.76404 0.33345 0.84735 0.93570 0.80395 -0.07697 -0.17879 0.19175 1.17437 0.81396 0.75569 0.55960 0.89778 0.97436 0.74491 -0.01392 0.18656 0.18864 1.17433 0.81413 0.74950 0.53540 0.90380 0.93478 0.79266 0.05907 0.15864 0.25268 1.17451 0.81391 0.78331 0.30678 0.92093 0.86785 0.72611 0.03876 0.06698 0.18554 1.17451 0.81402 0.74504 0.68470 0.79963 0.90987 0.81980 -0.00616 0.03016 0.27311 1.17442 0.81408 0.75957 0.52075 0.94383 0.90896 0.75152 0.06887 -0.01534 0.21388 1.17439 0.81408 0.76741 0.55228 0.96240 0.85361 0.77701 0.20446 0.08353 0.23476 0.50416 0.19577 0.51173 0.24819 0.49191 0.17081 0.51110 0.23148 0.50769 0.22120 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Br O N N C C C C C C C C H H H H H 0.034011 -0.236919 -0.462799 0.058863 0.160361 0.391252 -0.281947 -0.374970 0.115325 -0.244668 -0.140538 -0.423937 0.300075 0.240078 0.337282 0.257420 0.271112 0.00000 2.94029359e-01 2.21777326e+00 1.93701584e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7473 5.6370 0.0005 5.6863 -81.8164 -75.6328 -80.4429 -1.5862 0.0004 0.0002 -2.5190 3.6645 -1.1455 -1.5862 0.0004 0.0002 -106.7604 87.3227 0.0008 -22.9708 8.2297 0.0003 -42.5172 5.5524 0.0099 0.0023 -2694.2023 -827.2403 -90.8685 151.4364 -0.1020 24.7126 -0.0422 -0.1320 -0.0373 -576.7963 -488.0315 -164.0264 0.0004 -0.0476 32.7286 0 -505.307526 6.534E-9 1.422E-4 -1.8728459,2.7244923,-0.8516464,-1.1793049,0.0002939,0.0001536 C01 [X(C8H5Br1N2O1)] 0.2940294 2.2177733 0.0001937 @ -0.000293132 0.000103011 0.000000272 -0.000069472 0.000059302 -0.000008701 0.000084617 0.000214389 0.000002826 -0.000084207 -0.000202012 0.000000090 -0.000133848 -0.000330661 -0.000005534 0.000117028 -0.000263375 -0.000000252 -0.000014094 0.000238952 -0.000000812 0.000245220 0.000087755 0.000000394 0.000335513 0.000298704 0.000025967 0.000344243 -0.000115518 -0.000000250 -0.000324244 -0.000068708 -0.000000501 -0.000144476 0.000087658 -0.000024511 -0.000042570 -0.000035513 0.000000180 -0.000006841 -0.000068823 0.000000163 -0.000071805 -0.000039030 0.000000570 0.000028694 0.000017808 0.000000140 0.000029373 0.000016060 0.000009958 220.0023999999999 AuxInfo=1/0/N:11,8,7,12,10,5,6,9,1,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2,12.1/rA:17BrO1NN2C3C3C3C3C3C3C3C3HHHHH/rB:;;s3;;s3s5;s5;s6;s2s5;s1s7;s8s10;s4s9;s7;s8;s3;s11;s12;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000270902 EM64L-G09RevD.01 16-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C8H5BrN2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 220.0023999999999 0 1 AuxInfo=1/0/N:11,8,7,12,10,5,6,9,1,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2,12.1/rA:17BrO1NN2C3C3C3C3C3C3C3C3HHHHH/rB:;;s3;;s3s5;s5;s6;s2s5;s1s7;s8s10;s4s9;s7;s8;s3;s11;s12;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23232.inp" -scrdir="/scratch/" chk=000270902-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 000270902 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 79 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 78.9183361 15.9949146 14.0030740 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 3 0 2 2 0 0 0 0 0 0 0 0 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 (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| 0.000480 0.000151 0.003809 0.000811 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -1.380847e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 604.6316619339 131 303 131 41 41 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.0023999999999 AuxInfo=1/0/N:11,8,7,12,10,5,6,9,1,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2,12.1/rA:17BrO1NN2C3C3C3C3C3C3C3C3HHHHH/rB:;;s3;;s3s5;s5;s6;s2s5;s1s7;s8s10;s4s9;s7;s8;s3;s11;s12;/rC:;;;;;;;;;;;;;;;;; 0.000000 5.633187 0.000000 6.165988 4.099370 0.000000 7.033090 3.651500 1.372323 0.000000 4.249118 2.435718 2.426007 2.872906 0.000000 4.768990 3.701735 1.397272 2.461141 1.428427 0.000000 2.920316 2.925261 3.723645 4.292189 1.419634 2.460505 0.000000 4.240658 4.905827 2.458104 3.747351 2.474488 1.422984 2.848224 0.000000 5.443213 1.275363 2.825009 2.505105 1.486470 2.518947 2.528548 3.828546 0.000000 1.960006 4.320873 4.206020 5.106190 2.432752 2.809160 1.398673 2.443238 3.801722 0.000000 2.922273 5.150986 3.727691 4.901950 2.837432 2.441339 2.461253 1.402728 4.323729 1.422565 0.000000 6.710156 2.414238 2.310202 1.337037 2.481325 2.789271 3.807450 4.210928 1.474922 4.911187 5.087206 0.000000 3.067354 2.595160 4.584000 4.915722 2.160023 3.439305 1.094090 3.941929 2.712852 2.192974 3.467372 4.160866 0.000000 5.089853 5.864414 2.717751 4.089882 3.470176 2.193836 3.944176 1.095966 4.710916 3.438148 2.168167 4.831871 5.037891 0.000000 6.759411 5.116840 1.020127 2.013363 3.361195 2.110191 4.562161 2.680259 3.843512 4.824015 4.071533 3.198597 5.494295 2.508796 0.000000 3.012693 6.223838 4.621689 5.872759 3.930900 3.436442 3.445837 2.169011 5.417253 2.186665 1.093555 6.150097 4.368732 2.498190 4.797797 0.000000 7.642786 2.689956 3.284913 2.059005 3.485023 3.882528 4.722488 5.303228 2.218742 5.913230 6.167948 1.094118 4.904766 5.894702 4.065429 7.236788 0.000000 C8H5BrN2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.0023999999999 AuxInfo=1/0/N:11,8,7,12,10,5,6,9,1,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2,12.1/rA:17BrO1NN2C3C3C3C3C3C3C3C3HHHHH/rB:;;s3;;s3s5;s5;s6;s2s5;s1s7;s8s10;s4s9;s7;s8;s3;s11;s12;/rC:;;;;;;;;;;;;;;;;; 1.6534726 0.3453332 0.2856701 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= 3321 NPrTT= 17088 LenC2= 3204 LenP2D= 11685. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 131 RedAO= T EigKep= 5.82D-04 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= 17 MxSgA2= 17. 1 Closed 1 1 1 -505.103776164220 -504.395639853502 0.708136310718 -504.974040122683 -0.578400269181 -505.286783273210 -0.312743150527 -505.293179308249 -0.006396035040 -505.306249326279 -0.013070018030 -505.306834075373 -0.000584749093 -505.307421809585 -0.000587734212 -505.307506512579 -0.000084702994 -505.307510920529 -0.000004407950 -505.307511823181 -0.000000902652 -505.307511970560 -0.000000147379 -505.307511980320 -0.000000009760 -505.307511981147 -0.000000000827 -505.307511981419 -0.000000000272 -505.307511981426 -0.000000000006 -505.307511981426 0.000000000000 -505.307511981 17 4.941013464953e+02 -2.381229570515e+03 7.771890501039e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=38602750. IVT= 71851 IEndB= 71851 NGot= 402653184 MDV= 365200353 LenX= 365200353 LenY= 365182751 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= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652879 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=38536259. 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 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 6.83D-15 1.85D-09 XBig12= 5.76D+02 1.86D+01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 6.83D-15 1.85D-09 XBig12= 2.62D+02 3.54D+00. 51 vectors produced by pass 2 Test12= 6.83D-15 1.85D-09 XBig12= 2.45D+00 2.61D-01. 51 vectors produced by pass 3 Test12= 6.83D-15 1.85D-09 XBig12= 2.04D-03 6.70D-03. 47 vectors produced by pass 4 Test12= 6.83D-15 1.85D-09 XBig12= 6.20D-07 9.99D-05. 14 vectors produced by pass 5 Test12= 6.83D-15 1.85D-09 XBig12= 5.08D-11 8.31D-07. 2 vectors produced by pass 6 Test12= 6.83D-15 1.85D-09 XBig12= 5.12D-15 1.08D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 267 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 121.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 189.137 -5.249 131.894 -0.014 0.012 43.475 354.247 -9.032 372.578 -0.027 0.037 63.412 (Enter /mnt/data/applications/G09/g09/l716.exe) PT544.900S 2018-03-16T11:26:46.000+01:00 -18.74868 -14.10547 -14.07748 -9.99613 -9.99413 -9.98479 -9.95477 -9.95315 -9.95245 -9.95055 -9.94220 -0.98643 -0.94061 -0.83673 -0.80346 -0.76710 -0.72989 -0.70522 -0.62516 -0.61635 -0.59433 -0.53408 -0.52744 -0.48411 -0.44351 -0.44069 -0.42984 -0.42267 -0.40145 -0.37605 -0.36549 -0.35539 -0.35124 -0.34252 -0.30633 -0.27410 -0.26784 -0.26484 -0.25604 -0.21722 -0.20369 -0.11576 -0.08352 -0.06043 -0.05690 0.00819 0.02758 0.03855 0.04823 0.05108 0.08359 0.09492 0.09829 0.12740 0.13116 0.13566 0.15903 0.16917 0.18086 0.19667 0.22924 0.23950 0.24491 0.26024 0.26821 0.27761 0.29116 0.29830 0.30570 0.32101 0.32421 0.33517 0.34148 0.34992 0.36326 0.36563 0.37999 0.38258 0.38340 0.40310 0.41002 0.43701 0.44809 0.45109 0.46463 0.47783 0.48849 0.50770 0.51489 0.51970 0.56872 0.58011 0.60132 0.61935 0.61962 0.64799 0.69753 0.72137 0.77861 0.77891 0.79426 0.79916 0.83335 0.85313 0.92145 0.93342 0.93936 0.95116 0.98799 1.04967 1.10369 1.11607 1.13188 1.17277 1.28411 1.34146 1.39390 1.45343 1.68249 7.53812 22.22853 22.45910 22.52570 22.54552 22.58754 22.65023 22.66670 22.74257 31.39334 31.47887 41.55533 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Br O N N C C C C C C C C H H H H H 0.034029 -0.236931 -0.462700 0.058857 0.160039 0.391354 -0.281921 -0.375020 0.115422 -0.244541 -0.140589 -0.424002 0.300079 0.240100 0.337263 0.257435 0.271127 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 N N C C C C C C C C 0.034029 -0.236931 -0.125438 0.058857 0.160039 0.391354 0.018159 -0.134920 0.115422 -0.244541 0.116846 -0.152876 0.00000 -2.29423639e-02 -2.23693264e+00 -1.93526318e-04 1.89137329e+02 -5.24887599e+00 1.31894123e+02 -1.37794795e-02 1.17353960e-02 4.34751318e+01 -0.0009 -0.0006 0.0004 5.2773 5.2888 10.4427 74.3723 142.2561 149.2411 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 74.3712 142.2548 149.2404 169.2560 254.2353 295.2590 312.3779 405.7732 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