Gaussian 09 GINC-KIMIK2023 CBGUSER 000138273 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 188.00029999999992 0 1 AuxInfo=1/0/N:10,9,5,3,4,6,7,2,8,1/E:(4,5)(6,7)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3/rA:19BrC3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;s2;s2;s2;s3;s4;s1s6s7;s5;s9;s3;s4;s5;s6;s7;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13007.inp" -scrdir="/scratch/" chk=000138273.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000138273 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 79 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 78.9183361 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 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 2 3 3 4 4 5 5 6 6 7 7 9 9 10 10 10 8 3 4 5 6 11 7 12 9 13 8 14 8 15 10 16 17 18 19 1.89 1.3948 1.3949 1.4545 1.3949 1.0861 1.395 1.0873 1.3524 1.088 1.395 1.087 1.395 1.087 1.4943 1.0858 1.0942 1.0942 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 2 2 6 2 2 7 2 2 9 3 3 8 4 4 8 1 1 6 5 5 10 9 9 9 17 17 18 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 4 5 5 6 11 11 7 12 12 9 13 13 8 14 14 8 15 15 6 7 7 10 16 16 17 18 19 18 19 19 120.0049 120.0026 119.9924 119.9993 122.5783 117.4106 120.0006 121.0485 118.9509 125.8668 115.8145 118.3148 120.0048 119.1114 120.8832 119.9953 119.0897 120.915 120.0194 119.9854 119.9951 124.0263 121.2291 114.7323 109.9155 109.8947 112.2186 108.3699 108.1753 108.166 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 5 3 3 5 5 3 3 4 4 2 2 11 11 2 2 12 12 2 2 13 13 3 3 14 14 4 4 15 15 5 5 5 16 16 16 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 9 9 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 8 8 8 8 10 10 10 10 10 10 6 11 6 11 7 12 7 12 9 13 9 13 8 14 8 14 8 15 8 15 10 16 10 16 1 7 1 7 1 6 1 6 17 18 19 17 18 19 -0.0001 178.715 -179.913 -1.1979 0.0045 179.9377 179.9174 -0.1494 -20.0106 160.7241 160.0765 -19.1888 -0.0044 179.7232 -178.7847 0.9429 -0.0044 179.9923 -179.939 0.0577 -179.5672 -0.9137 -0.3184 178.335 179.9509 0.0045 0.2283 -179.7182 -179.9466 -0.0001 0.0568 -179.9967 119.9335 -120.8846 -0.4887 -58.7988 60.3831 -179.221 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 97 114 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 19 19 19 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= 3003 NPrTT= 14928 LenC2= 2897 LenP2D= 10375. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 119 RedAO= T EigKep= 7.88D-04 NBF= 119 NBsUse= 119 1.00D-06 EigRej= -1.00D+00 NBFU= 119 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00207 0.00837 0.01657 0.01908 0.02084 0.02110 0.02155 0.02155 0.02156 0.02156 0.02156 0.02159 0.02169 0.02694 0.07121 0.07284 0.14221 0.15997 0.16000 0.16000 0.16001 0.16014 0.16022 0.16045 0.16201 0.17906 0.21203 0.22001 0.22062 0.23082 0.24197 0.25005 0.26579 0.33073 0.34299 0.34337 0.34396 0.35082 0.35097 0.35161 0.35183 0.35284 0.36038 0.39344 0.42004 0.42335 0.46421 0.46574 0.47196 0.48866 0.55467 RFO step: Lambda=-1.93204307D-07. 1 2 3 0.00215339 0.00000349 0.00000000 0.00000331 0.00000186 0.00000186 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 3.71527 2.69279 2.69001 2.79124 2.66246 2.06956 2.66741 2.07247 2.57775 2.07994 2.66830 2.06697 2.66209 2.06666 2.85167 2.07946 2.09370 2.09400 2.08644 2.05278 2.15597 2.07443 2.11888 2.09717 2.06714 2.12617 2.08180 2.07521 2.22162 2.00917 2.05239 2.08039 2.10227 2.10052 2.07297 2.10443 2.10579 2.08167 2.08634 2.11518 2.17467 2.08850 2.02001 1.94007 1.93958 1.94906 1.85826 1.88704 1.88630 -0.00007 -3.14148 3.14121 -0.00020 0.00012 -3.14139 -3.14118 0.00050 0.00216 -3.14010 -3.13975 0.00118 -0.00003 -3.14143 3.14139 -0.00001 -0.00006 -3.14153 3.14145 -0.00002 3.13972 -0.00028 -0.00119 -3.14119 -3.14135 0.00010 0.00004 3.14149 3.14139 -0.00005 -0.00032 3.14142 2.11353 -2.10332 0.00447 -1.02960 1.03674 -3.13866 -0.00013 0.00005 -0.00004 0.00003 -0.00004 0.00001 -0.00006 0.00002 -0.00002 0.00000 0.00002 0.00003 0.00006 0.00003 0.00002 0.00001 0.00003 -0.00003 0.00002 0.00000 -0.00005 0.00005 0.00000 -0.00001 0.00000 -0.00001 0.00003 -0.00002 -0.00012 0.00005 0.00007 0.00001 -0.00004 0.00003 0.00005 -0.00003 -0.00001 0.00006 0.00000 -0.00006 0.00001 0.00000 -0.00001 -0.00002 -0.00003 -0.00001 0.00002 0.00001 0.00003 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00085 -0.00014 -0.00021 0.00013 0.00004 -0.00006 -0.00009 -0.00004 -0.00003 -0.00002 -0.00011 0.00005 0.00004 0.00005 0.00014 0.00001 -0.00001 -0.00003 0.00001 0.00000 -0.00052 0.00052 0.00003 -0.00001 -0.00002 -0.00012 0.00021 -0.00009 -0.00061 0.00036 0.00023 0.00014 -0.00021 0.00007 0.00033 -0.00026 -0.00006 0.00026 0.00012 -0.00037 0.00007 0.00011 -0.00019 -0.00018 -0.00003 -0.00012 0.00024 -0.00003 0.00014 0.00001 -0.00008 0.00029 0.00019 0.00006 -0.00013 -0.00020 -0.00039 -0.00359 -0.00285 -0.00331 -0.00257 0.00002 -0.00017 0.00012 -0.00007 -0.00017 -0.00015 0.00002 0.00003 0.00069 0.00003 -0.00007 -0.00073 -0.00032 -0.00013 -0.00013 0.00006 0.00039 0.00020 0.00038 0.00019 -0.00082 -0.00065 -0.00058 -0.00017 0.00000 0.00007 -0.00011 0.00022 0.00006 0.00006 -0.00009 0.00008 -0.00005 0.00008 -0.00002 -0.00001 0.00018 0.00004 0.00015 0.00006 0.00002 0.00001 0.00008 -0.00008 0.00004 0.00002 0.00010 -0.00012 -0.00002 -0.00005 0.00007 -0.00001 0.00009 -0.00007 -0.00017 -0.00001 0.00018 0.00002 -0.00016 0.00014 0.00004 -0.00002 -0.00002 0.00011 -0.00006 -0.00005 0.00003 -0.00014 0.00011 -0.00008 -0.00008 0.00005 -0.00003 0.00001 0.00013 -0.00004 -0.00008 -0.00003 -0.00007 -0.00007 0.00005 -0.00008 0.00003 0.00037 0.00040 0.00039 0.00042 0.00004 0.00005 0.00008 0.00009 0.00017 -0.00002 0.00006 -0.00013 0.00040 -0.00005 0.00037 -0.00009 -0.00005 0.00007 -0.00007 0.00006 -0.00005 -0.00017 0.00014 0.00001 -0.00144 -0.00158 -0.00144 -0.00101 -0.00114 -0.00100 -0.00096 0.00008 -0.00015 0.00019 -0.00005 0.00002 -0.00014 0.00004 -0.00005 -0.00003 0.00007 0.00009 0.00019 0.00011 0.00015 0.00002 0.00007 -0.00011 0.00005 0.00002 -0.00042 0.00040 0.00001 -0.00006 0.00005 -0.00013 0.00030 -0.00016 -0.00077 0.00036 0.00042 0.00016 -0.00037 0.00021 0.00036 -0.00029 -0.00008 0.00037 0.00005 -0.00042 0.00010 -0.00003 -0.00007 -0.00026 -0.00011 -0.00007 0.00022 -0.00002 0.00026 -0.00003 -0.00017 0.00026 0.00012 0.00000 -0.00008 -0.00028 -0.00036 -0.00321 -0.00244 -0.00292 -0.00215 0.00006 -0.00012 0.00019 0.00002 0.00000 -0.00017 0.00008 -0.00009 0.00109 -0.00003 0.00030 -0.00082 -0.00037 -0.00006 -0.00019 0.00012 0.00034 0.00003 0.00052 0.00020 -0.00226 -0.00223 -0.00201 -0.00118 -0.00114 -0.00093 3.71431 2.69287 2.68986 2.79142 2.66242 2.06958 2.66726 2.07251 2.57771 2.07991 2.66836 2.06706 2.66228 2.06677 2.85182 2.07948 2.09376 2.09390 2.08649 2.05280 2.15555 2.07483 2.11889 2.09711 2.06719 2.12604 2.08210 2.07505 2.22085 2.00953 2.05281 2.08055 2.10190 2.10073 2.07333 2.10414 2.10571 2.08203 2.08639 2.11476 2.17477 2.08847 2.01994 1.93982 1.93947 1.94899 1.85848 1.88702 1.88657 -0.00010 3.14153 3.14148 -0.00008 0.00011 -3.14147 -3.14146 0.00014 -0.00106 3.14064 3.14052 -0.00097 0.00003 -3.14155 3.14158 0.00001 -0.00005 3.14149 3.14153 -0.00012 3.14081 -0.00031 -0.00089 3.14118 3.14146 0.00004 -0.00015 -3.14158 -3.14145 -0.00003 0.00020 -3.14156 2.11127 -2.10554 0.00245 -1.03077 1.03559 -3.13959 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000132 0.000031 0.008345 0.002153 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.834172e-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 1 2 2 2 3 3 4 4 5 5 6 6 7 7 9 9 10 10 10 8 3 4 5 6 11 7 12 9 13 8 14 8 15 10 16 17 18 19 1.966 1.425 1.4235 1.4771 1.4089 1.0952 1.4115 1.0967 1.3641 1.1007 1.412 1.0938 1.4087 1.0936 1.509 1.1004 1.1079 1.1081 1.1041 -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 = 0.0|-DE/DX = 0.0|-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 = 0.0 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 3 3 4 2 2 6 2 2 7 2 2 9 3 3 8 4 4 8 1 1 6 5 5 10 9 9 9 17 17 18 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 4 5 5 6 11 11 7 12 12 9 13 13 8 14 14 8 15 15 6 7 7 10 16 16 17 18 19 18 19 19 117.6159 123.528 118.8561 121.4029 120.1588 118.4384 121.8206 119.2785 118.9009 127.2895 115.1172 117.5933 119.1976 120.4514 120.351 118.7723 120.5747 120.6531 119.2707 119.5384 121.1908 124.5995 119.6623 115.7381 111.1579 111.1299 111.6726 106.4705 108.1196 108.0772 -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 = 0.0|-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 = 0.0001|-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 = 0.0|-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 4 4 5 5 3 3 5 5 3 3 4 4 2 2 11 11 2 2 12 12 2 2 13 13 3 3 14 14 4 4 15 15 5 5 5 16 16 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 9 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 8 8 8 8 10 10 10 10 10 6 11 6 11 7 12 7 12 9 13 9 13 8 14 8 14 8 15 8 15 10 16 10 16 1 7 1 7 1 6 1 6 17 18 19 17 18 -0.004 180.0062 179.9782 -0.0116 0.0066 -179.9883 -179.9765 0.0286 0.1236 180.0853 180.1056 0.0673 -0.0019 -179.9904 179.9881 -0.0004 -0.0032 180.0037 179.9917 -0.0014 179.8927 -0.016 -0.0681 180.0231 180.0139 0.0055 0.0025 -180.006 -180.0114 -0.003 -0.0183 -180.0099 121.0965 -120.5113 0.2559 -58.9915 59.4007 -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 0 188.00029999999992 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-0.07725 -0.29774 -0.86123 0.17332 0.12959 0.37643 -0.00219 0.13462 -0.08055 -0.08538 -0.03723 -0.13616 -1.32384 0.37508 -0.58285 -0.52238 0.01787 -0.33292 -0.44431 0.59412 1.48814 -0.44790 -1.11531 -1.20851 0.75417 0.35354 -0.34189 -0.72309 0.04072 -0.13480 -0.06658 -0.00522 -0.01035 0.00454 -0.08567 -0.11597 -0.01539 -0.06364 0.00727 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.21192 0.79192 0.95312 1.36898 1.35554 0.16799 0.52453 0.54756 0.00862 0.02861 0.02035 1.17432 0.81393 0.76360 0.36177 0.92933 0.93052 0.77216 -0.12676 -0.33652 0.19876 1.17433 0.81399 0.75329 0.53541 0.92799 0.94033 0.76972 0.11890 0.12473 0.23665 1.17434 0.81402 0.75354 0.53275 0.92418 0.94297 0.76946 0.08644 0.16730 0.24360 1.17437 0.81400 0.75702 0.48387 0.91457 0.92593 0.79089 0.05540 0.16870 0.24435 1.17436 0.81402 0.75500 0.50710 0.92410 0.93937 0.76848 -0.04343 0.13141 0.22150 1.17436 0.81405 0.75497 0.50762 0.93620 0.92630 0.77034 0.02223 0.05749 0.22014 1.17443 0.81401 0.74693 0.65152 0.78789 0.95436 0.83331 -0.06400 0.07119 0.27665 1.17442 0.81412 0.75695 0.47636 0.90965 0.91828 0.76317 0.00053 0.11905 0.22795 1.17418 0.81432 0.72745 0.70533 0.88480 0.93334 0.92739 0.14186 0.22442 0.21175 0.52002 0.23970 0.51873 0.23577 0.52126 0.24998 0.51721 0.23477 0.51704 0.23405 0.52386 0.24974 0.51167 0.25932 0.51150 0.26133 0.51424 0.25929 -2.6225 -0.0863 -0.0110 2.6240 -68.2530 -60.8849 -72.9785 -1.6831 -0.1419 0.4820 -0.8809 6.4873 -5.6064 -1.6831 -0.1419 0.4820 -130.3517 -13.3103 -2.3069 -30.6770 -3.6754 0.2341 -33.8573 -3.0085 -1.8651 -2.5507 -3185.7867 -339.3940 -99.3077 -49.4852 -11.2325 -39.2082 -2.8218 -13.8788 -1.7253 -586.0027 -576.4037 -86.3914 3.0675 0.0061 -15.0033 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.00029999999992 AuxInfo=1/0/N:10,9,5,3,4,6,7,2,8,1/E:(4,5)(6,7)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3/rA:19BrC3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;s2;s2;s2;s3;s4;s1s6s7;s5;s9;s3;s4;s5;s6;s7;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 4.806274 0.000000 4.247304 1.424965 0.000000 4.246998 1.423490 2.436671 0.000000 6.282382 1.477058 2.556820 2.497495 0.000000 2.928081 2.471388 1.408916 2.819544 3.843670 0.000000 2.929272 2.477416 2.828972 1.411530 3.809592 2.457339 0.000000 1.966035 2.840251 2.433049 2.427159 4.316417 1.412001 1.408718 0.000000 7.220493 2.546329 3.092258 3.792243 1.364089 4.498783 5.014478 5.280891 0.000000 8.697875 3.943563 4.601201 5.034235 2.544736 6.007099 6.351911 6.744869 1.509039 0.000000 5.084937 2.190427 1.095166 3.437973 2.805470 2.157318 3.923947 3.417775 2.821745 4.271620 0.000000 5.095133 2.180840 3.433849 1.096705 2.693855 3.916222 2.165985 3.417611 4.057728 5.054717 4.352034 0.000000 6.793693 2.184787 3.497424 2.643112 1.100655 4.656166 4.053789 4.861277 2.112593 2.743785 3.881798 2.368112 0.000000 3.025866 3.461646 2.177952 3.913331 4.731680 1.093794 3.446312 2.179663 5.179468 6.676759 2.484872 5.009998 5.628701 0.000000 3.034788 3.466534 3.922603 2.181485 4.678627 3.448732 1.093630 2.179781 5.955055 7.214930 5.017558 2.497919 4.727770 4.349914 0.000000 7.058386 2.812063 2.811088 4.211637 2.134788 4.179939 5.237845 5.207025 1.100402 2.220427 2.175465 4.712435 3.095218 4.656792 6.267258 0.000000 9.244057 4.589333 5.111521 5.720387 3.275369 6.503379 7.000064 7.317366 2.170632 1.107936 4.666765 5.778967 3.522370 7.095023 7.882838 2.586828 0.000000 9.240665 4.585846 5.110332 5.714963 3.272065 6.501724 6.994945 7.313877 2.170406 1.108100 4.668001 5.772170 3.517489 7.094640 7.876806 2.588916 1.775266 0.000000 8.973799 4.170110 5.104400 5.007177 2.693110 6.470806 6.398061 7.008253 2.174129 1.104097 4.983145 4.787244 2.426722 7.260359 7.140319 3.131088 1.790929 1.790581 0.000000 4.6580605 0.3031650 0.2851497 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= 118 118 118 118 118 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 3003 NPrTT= 14928 LenC2= 2886 LenP2D= 10318. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 119 RedAO= T EigKep= 8.22D-04 NBF= 119 NBsUse= 119 1.00D-06 EigRej= -1.00D+00 NBFU= 119 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= 118 118 118 118 118 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -361.036435803654 -361.100732610822 -0.064296807168 -361.221101417673 -0.120368806850 -361.218411306776 0.002690110897 -361.224567346545 -0.006156039770 -361.224985475715 -0.000418129169 -361.224991168791 -0.000005693076 -361.224993217735 -0.000002048944 -361.224993317791 -0.000000100056 -361.224993330944 -0.000000013153 -361.224993332736 -0.000000001792 -361.224993332830 -0.000000000093 -361.224993332849 -0.000000000020 -361.224993333 13 3.510054507292e+02 -1.706099160661e+03 5.572660224485e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=26526671. IVT= 62499 IEndB= 62499 NGot= 939524096 MDV= 913968228 LenX= 913968228 LenY= 913953626 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= 7140 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -1.03177655e+00 -3.39685136e-02 -4.34276621e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 35 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.027058963 0.003885360 0.000933387 -0.022149210 0.000659654 -0.000459799 0.012740422 0.012987446 0.000285223 0.007034434 -0.007644187 -0.001495090 -0.004328616 -0.003279313 -0.000206475 0.001391554 0.014152368 0.000267222 0.007100744 -0.013276722 0.000973992 -0.010218006 -0.003019621 0.000080967 -0.006147600 -0.003601203 -0.001402962 0.001310243 -0.001689351 -0.000845961 -0.005981747 0.001887961 -0.001009223 -0.003685957 -0.004437083 -0.000008926 -0.003743612 -0.007613416 -0.000757466 0.003865930 0.004231904 -0.000230026 0.004860726 -0.002962186 0.000366343 0.005035674 0.007766827 0.002936898 -0.006431890 0.002205713 0.006256823 -0.006744303 0.005389562 -0.003777153 -0.000967749 -0.005643713 -0.001907775 0.027058963 0.007043953 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -361.232172870411 -361.232547567747 -0.000374697335 -361.232547142275 0.000000425472 -361.232548804830 -0.000001662555 -361.232549031150 -0.000000226319 -361.232549067392 -0.000000036243 -361.232549067711 -0.000000000319 -361.232549067826 -0.000000000115 -361.232549067830 -0.000000000004 -361.232549067835 -0.000000000005 -361.232549068 10 3.504244421484e+02 -1.690811265919e+03 5.499371559601e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=26524925. IVT= 62499 IEndB= 62499 NGot= 939524096 MDV= 913968228 LenX= 913968228 LenY= 913953626 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= 7140 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 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 -9.962961 -9.927255 -9.922610 -9.921956 -9.918167 -9.917721 -9.913753 -9.909084 -9.899194 -0.801587 -0.755745 -0.723475 -0.690762 -0.678214 -0.617119 -0.567161 -0.545229 -0.504500 -0.465981 -0.426974 -0.418083 -0.399895 -0.389113 -0.372163 -0.370229 -0.349671 -0.346877 -0.326154 -0.314123 -0.307027 -0.292482 -0.253647 -0.245957 -0.239815 -0.197336 -0.071867 -0.049790 -0.045565 0.006066 0.044723 0.055243 0.059645 0.085307 0.095995 0.099939 0.110697 0.114615 0.142771 0.157181 0.161480 0.163179 0.172102 0.179010 0.207800 0.213204 0.228396 0.249092 0.253060 0.275653 0.282175 0.292778 0.304241 0.309395 0.313841 0.329217 0.340053 0.343450 0.353140 0.357100 0.382454 0.389516 0.393228 0.401317 0.405903 0.412274 0.428849 0.432942 0.434001 0.451588 0.474349 0.493546 0.499475 0.529054 0.556461 0.571733 0.599945 0.629490 0.660819 0.687878 0.739080 0.752679 0.781837 0.881017 0.907703 0.921388 0.948456 0.956825 0.983796 1.013503 1.039354 1.053615 1.074431 1.151874 1.166207 1.254825 1.294083 1.309140 1.399633 1.436664 7.465965 22.270476 22.463718 22.532371 22.557610 22.602242 22.643388 22.694608 22.730498 22.767317 15.957442 15.955439 15.954790 15.954836 15.954567 15.954819 15.956584 15.955097 15.956772 1.373862 1.046944 1.310012 1.606952 1.435869 1.535419 1.408308 1.500219 1.270785 1.026882 1.303270 1.288595 1.203683 1.185003 0.930866 1.269701 0.918220 1.190093 1.205538 1.404207 1.282267 0.913309 0.757070 0.909026 1.137268 1.198506 1.372858 1.387366 1.420652 1.450159 0.288604 0.265534 0.354799 1.068819 1.131950 1.612867 1.111775 1.181785 1.227753 0.986323 0.898862 1.042606 1.319111 1.205140 1.078633 1.205541 1.294330 1.352229 1.086996 1.311993 1.393746 1.250664 1.028166 1.387494 1.374642 1.328335 1.594382 1.278415 1.648344 1.523441 2.028914 1.480965 2.127091 1.453202 1.858769 1.635521 2.698315 1.537115 1.982972 1.314508 1.207018 1.506933 1.883092 2.409053 2.349441 2.378601 2.834322 2.869372 2.012596 2.066683 2.137829 2.429856 1.981202 3.135053 2.866507 2.990478 3.029802 2.901003 3.019551 2.798517 2.988744 2.516357 2.780904 2.689715 2.562417 2.537616 2.691970 2.723353 2.742343 2.876717 3.354216 57.405029 57.402020 57.405808 57.407305 57.395765 57.388023 57.397067 57.395452 57.379614 3.504244421484D+02 PT597.300S 2017-07-12T16:33:58.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Br C C C C C C C C C H H H H H H H H H 0.020872 0.518881 -0.395356 -0.408599 -0.329091 -0.191912 -0.183704 -0.246292 -0.160479 -0.744837 0.240275 0.245503 0.228758 0.248021 0.248915 0.226394 0.229007 0.227172 0.226474 0.00000 -9.91772 -9.91375 -9.90908 -9.89919 -0.80159 -0.75575 -0.72347 -0.69076 -0.67821 -0.61712 -0.56716 -0.54523 -0.50450 -0.46598 -0.42697 -0.41808 -0.39990 -0.38911 -0.37216 -0.37023 -0.34967 -0.34688 -0.32615 -0.31412 -0.30703 -0.29248 -0.25365 -0.24596 -0.23982 -0.19734 -0.07187 -0.04979 -0.04556 0.00607 0.04472 0.05524 0.05965 0.08531 0.09600 0.09994 0.11070 0.11462 0.14277 0.15718 0.16148 0.16318 0.17210 0.17901 0.20780 0.21320 0.22840 0.24909 0.25306 0.27565 0.28218 0.29278 0.30424 0.30939 0.31384 0.32922 0.34005 0.34345 0.35314 0.35710 0.38245 0.38952 0.39323 0.40132 0.40590 0.41227 0.42885 0.43294 0.43400 0.45159 0.47435 0.49355 0.49947 0.52905 0.55646 0.57173 0.59994 0.62949 0.66082 0.68788 0.73908 0.75268 0.78184 0.88102 0.90770 0.92139 0.94846 0.95683 0.98380 1.01350 1.03935 1.05361 1.07443 1.15187 1.16621 1.25483 1.29408 1.30914 1.39963 1.43666 7.46596 22.27048 22.46372 22.53237 22.55761 22.60224 22.64339 22.69461 22.73050 22.76732 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 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 -9.96296 -9.92725 -9.92261 -9.92196 -9.91817 -9.91772 -9.91375 -9.90908 -9.89919 -0.80159 -0.75575 -0.72347 -0.69076 -0.67821 -0.61712 -0.56716 -0.54523 -0.50450 -0.46598 -0.42697 -0.41808 -0.39990 -0.38911 -0.37216 -0.37023 -0.34967 -0.34688 -0.32615 -0.31412 -0.30703 -0.29248 -0.25365 -0.24596 -0.23982 -0.19734 -0.07187 -0.04979 -0.04556 0.00607 0.04472 0.05524 0.05965 0.08531 0.09600 0.09994 0.11070 0.11462 0.14277 0.15718 0.16148 0.16318 0.17210 0.17901 0.20780 0.21320 0.22840 0.24909 0.25306 0.27565 0.28218 0.29278 0.30424 0.30939 0.31384 0.32922 0.34005 0.34345 0.35314 0.35710 0.38245 0.38952 0.39323 0.40132 0.40590 0.41227 0.42885 0.43294 0.43400 0.45159 0.47435 0.49355 0.49947 0.52905 0.55646 0.57173 0.59994 0.62949 0.66082 0.68788 0.73908 0.75268 0.78184 0.88102 0.90770 0.92139 0.94846 0.95683 0.98380 1.01350 1.03935 1.05361 1.07443 1.15187 1.16621 1.25483 1.29408 1.30914 1.39963 1.43666 7.46596 22.27048 22.46372 22.53237 22.55761 22.60224 22.64339 22.69461 22.73050 22.76732 0.00023 -0.00021 -0.00012 -0.00012 -0.00018 -0.00021 -0.00014 -0.00013 -0.00009 0.18920 0.40309 0.27399 -0.02957 0.23986 0.13481 -0.03627 -0.10216 0.00584 -0.09950 0.02797 0.07983 -0.07690 -0.01008 -0.00006 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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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.21390 0.78337 0.93881 1.36614 1.35508 0.18289 0.53848 0.55942 0.00853 0.02920 0.02183 1.17439 0.81399 0.76104 0.40452 0.91407 0.91535 0.76481 -0.11768 -0.35102 0.20477 1.17437 0.81403 0.75191 0.55730 0.91789 0.93091 0.76390 0.11270 0.12089 0.24178 1.17440 0.81404 0.75389 0.55120 0.91486 0.93249 0.76088 0.08807 0.15239 0.25294 1.17441 0.81403 0.75630 0.49586 0.90256 0.93185 0.77538 0.04350 0.16324 0.26068 1.17439 0.81407 0.75531 0.52226 0.91384 0.93320 0.76733 -0.04322 0.12397 0.22764 1.17439 0.81408 0.75461 0.52807 0.92689 0.92096 0.76824 0.01629 0.06734 0.22485 1.17454 0.81401 0.74952 0.65816 0.75240 0.94446 0.82340 -0.01476 0.04311 0.27083 1.17445 0.81413 0.75493 0.49574 0.90284 0.93066 0.73892 -0.00032 0.10376 0.23845 1.17422 0.81435 0.72549 0.71789 0.87607 0.92743 0.91967 0.14357 0.22678 0.21423 0.51646 0.25530 0.51498 0.25084 0.51603 0.26215 0.51272 0.23945 0.51275 0.23769 0.51798 0.26952 0.50618 0.26637 0.50608 0.26641 0.51031 0.26480 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Br C C C C C C C C C H H H H H H H H H 0.002344 0.515749 -0.385693 -0.395168 -0.317808 -0.188789 -0.195706 -0.215666 -0.153563 -0.739683 0.228237 0.234183 0.221826 0.247831 0.249565 0.212493 0.227452 0.227508 0.224887 0.00000 -1.15413078e+00 -3.33794228e-02 5.41993192e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.9335 -0.0848 0.0138 2.9348 -68.4547 -60.7028 -73.9238 -1.6306 -0.1062 0.6588 -0.7609 6.9910 -6.2301 -1.6306 -0.1062 0.6588 -147.9239 -12.6004 0.5243 -32.9186 -3.1773 0.3966 -35.7475 -2.6191 -0.0707 0.1561 -3346.3245 -342.9041 -96.5687 -50.6905 8.3524 -33.5694 -3.6073 10.1635 -7.8972 -614.3383 -611.5963 -87.8839 0.0249 3.4797 -15.0118 0 -361.2325491 5.326E-9 5.29E-5 -0.5657184,5.1976288,-4.6319104,-1.2122934,-0.0789202,0.4898159 C01 [X(C9H9Br1)] -1.1541308 -0.0333794 0.0054199 @ -0.000129632 -0.000026530 -0.000006312 0.000052275 -0.000050165 0.000032563 0.000053410 0.000068693 -0.000006093 0.000024981 0.000034648 0.000005332 -0.000102003 -0.000059329 -0.000024126 -0.000064098 -0.000065164 -0.000001213 -0.000135263 0.000017058 -0.000013716 0.000234723 0.000074395 0.000012661 0.000082288 0.000023723 -0.000037486 -0.000071152 0.000002498 -0.000040721 -0.000013919 0.000007237 0.000005062 0.000019135 -0.000026438 0.000002013 0.000011464 -0.000001532 0.000003690 -0.000021705 0.000039832 0.000002656 0.000011669 -0.000028703 0.000007727 0.000000717 0.000010095 -0.000002861 0.000005076 -0.000005190 0.000037175 0.000030389 0.000008878 0.000021560 0.000011646 -0.000024006 0.000002090 188.00029999999992 AuxInfo=1/0/N:10,9,5,3,4,6,7,2,8,1/E:(4,5)(6,7)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3/rA:19BrC3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;s2;s2;s2;s3;s4;s1s6s7;s5;s9;s3;s4;s5;s6;s7;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000138273 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C9H9Br)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 188.00029999999992 0 1 AuxInfo=1/0/N:10,9,5,3,4,6,7,2,8,1/E:(4,5)(6,7)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3/rA:19BrC3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;s2;s2;s2;s3;s4;s1s6s7;s5;s9;s3;s4;s5;s6;s7;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13461.inp" -scrdir="/scratch/" chk=000138273-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000138273 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 79 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 78.9183361 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 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000234 0.000059 0.013413 0.003592 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.598920e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 429.2170987556 119 271 119 35 35 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.00029999999992 AuxInfo=1/0/N:10,9,5,3,4,6,7,2,8,1/E:(4,5)(6,7)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3/rA:19BrC3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;s2;s2;s2;s3;s4;s1s6s7;s5;s9;s3;s4;s5;s6;s7;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 4.806274 0.000000 4.247304 1.424965 0.000000 4.246998 1.423491 2.436671 0.000000 6.282382 1.477058 2.556820 2.497494 0.000000 2.928081 2.471388 1.408916 2.819544 3.843670 0.000000 2.929273 2.477417 2.828973 1.411530 3.809592 2.457340 0.000000 1.966035 2.840251 2.433050 2.427160 4.316417 1.412001 1.408719 0.000000 7.220493 2.546328 3.092258 3.792243 1.364089 4.498783 5.014477 5.280890 0.000000 8.697876 3.943563 4.601201 5.034235 2.544737 6.007100 6.351911 6.744870 1.509040 0.000000 5.084938 2.190427 1.095167 3.437974 2.805470 2.157319 3.923948 3.417776 2.821745 4.271620 0.000000 5.095133 2.180840 3.433849 1.096704 2.693854 3.916222 2.165985 3.417611 4.057728 5.054717 4.352035 0.000000 6.793693 2.184786 3.497423 2.643111 1.100655 4.656166 4.053789 4.861277 2.112593 2.743785 3.881797 2.368111 0.000000 3.025866 3.461646 2.177952 3.913331 4.731680 1.093794 3.446312 2.179663 5.179468 6.676759 2.484873 5.009998 5.628701 0.000000 3.034789 3.466535 3.922603 2.181485 4.678626 3.448733 1.093630 2.179782 5.955055 7.214930 5.017558 2.497918 4.727769 4.349914 0.000000 7.058386 2.812062 2.811088 4.211637 2.134788 4.179939 5.237845 5.207025 1.100401 2.220427 2.175465 4.712435 3.095218 4.656792 6.267258 0.000000 9.244057 4.589333 5.111521 5.720387 3.275370 6.503379 7.000064 7.317367 2.170632 1.107936 4.666765 5.778967 3.522370 7.095023 7.882838 2.586828 0.000000 9.240665 4.585846 5.110332 5.714962 3.272066 6.501724 6.994945 7.313877 2.170406 1.108099 4.668001 5.772170 3.517489 7.094640 7.876806 2.588916 1.775266 0.000000 8.973799 4.170110 5.104400 5.007177 2.693110 6.470806 6.398061 7.008253 2.174130 1.104097 4.983144 4.787244 2.426723 7.260359 7.140319 3.131088 1.790929 1.790581 0.000000 C9H9Br C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.00029999999992 AuxInfo=1/0/N:10,9,5,3,4,6,7,2,8,1/E:(4,5)(6,7)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3/rA:19BrC3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;s2;s2;s2;s3;s4;s1s6s7;s5;s9;s3;s4;s5;s6;s7;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;; 4.6580590 0.3031651 0.2851497 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= 3003 NPrTT= 14928 LenC2= 2886 LenP2D= 10318. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 119 RedAO= T EigKep= 8.22D-04 NBF= 119 NBsUse= 119 1.00D-06 EigRej= -1.00D+00 NBFU= 119 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= 118 118 118 118 118 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -361.063083379422 -361.118872086599 -0.055788707177 -361.229403065894 -0.110530979295 -361.226511887692 0.002891178202 -361.232020338018 -0.005508450326 -361.232529962468 -0.000509624450 -361.232538685741 -0.000008723273 -361.232539068985 -0.000000383245 -361.232539155857 -0.000000086872 -361.232539173244 -0.000000017387 -361.232539174889 -0.000000001645 -361.232539174935 -0.000000000046 -361.232539174951 -0.000000000016 -361.232539174948 0.000000000003 -361.232539175 14 3.504244038879e+02 -1.690811209905e+03 5.499371680861e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=26525121. IVT= 62695 IEndB= 62695 NGot= 939524096 MDV= 913968032 LenX= 913968032 LenY= 913953430 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= 7140 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 939523783 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=26517787. 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= 7140 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 58 vectors produced by pass 0 Test12= 4.90D-15 1.67D-09 XBig12= 5.39D+02 1.92D+01. AX will form 58 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 4.90D-15 1.67D-09 XBig12= 1.01D+02 2.22D+00. 57 vectors produced by pass 2 Test12= 4.90D-15 1.67D-09 XBig12= 1.03D+00 2.27D-01. 57 vectors produced by pass 3 Test12= 4.90D-15 1.67D-09 XBig12= 1.14D-03 7.16D-03. 38 vectors produced by pass 4 Test12= 4.90D-15 1.67D-09 XBig12= 1.40D-07 5.41D-05. 7 vectors produced by pass 5 Test12= 4.90D-15 1.67D-09 XBig12= 1.39D-11 3.98D-07. 1 vectors produced by pass 6 Test12= 4.90D-15 1.67D-09 XBig12= 1.73D-15 5.15D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 275 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 122.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 219.123 7.696 100.279 -0.011 -0.001 47.228 385.259 28.566 208.845 -0.022 -0.015 68.176 (Enter /mnt/data/applications/G09/g09/l716.exe) PT515.500S 2017-07-12T16:36:52.000+02:00 -9.96296 -9.92725 -9.92261 -9.92196 -9.91817 -9.91772 -9.91375 -9.90908 -9.89919 -0.80159 -0.75575 -0.72347 -0.69076 -0.67821 -0.61712 -0.56716 -0.54523 -0.50450 -0.46598 -0.42697 -0.41808 -0.39989 -0.38911 -0.37216 -0.37023 -0.34967 -0.34688 -0.32615 -0.31412 -0.30703 -0.29248 -0.25364 -0.24596 -0.23981 -0.19734 -0.07187 -0.04979 -0.04557 0.00607 0.04472 0.05527 0.05967 0.08531 0.09600 0.09994 0.11069 0.11461 0.14277 0.15718 0.16148 0.16318 0.17210 0.17900 0.20780 0.21321 0.22840 0.24909 0.25305 0.27567 0.28217 0.29277 0.30424 0.30939 0.31385 0.32922 0.34004 0.34344 0.35313 0.35710 0.38245 0.38950 0.39321 0.40132 0.40590 0.41225 0.42885 0.43294 0.43399 0.45158 0.47434 0.49354 0.49944 0.52904 0.55645 0.57172 0.59994 0.62949 0.66082 0.68787 0.73907 0.75267 0.78182 0.88102 0.90770 0.92139 0.94846 0.95684 0.98379 1.01351 1.03934 1.05362 1.07443 1.15188 1.16621 1.25483 1.29409 1.30913 1.39962 1.43666 7.46599 22.27048 22.46372 22.53237 22.55761 22.60224 22.64339 22.69461 22.73050 22.76732 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Br C C C C C C C C C H H H H H H H H H 0.002366 0.515777 -0.385763 -0.395154 -0.317844 -0.188742 -0.195732 -0.215696 -0.153527 -0.739704 0.228255 0.234187 0.221838 0.247822 0.249570 0.212497 0.227452 0.227506 0.224891 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 Br C C C C C C C C C 0.002366 0.515777 -0.157508 -0.160967 -0.096006 0.059080 0.053838 -0.215696 0.058970 -0.059854 0.00000 -1.15456562e+00 -3.79415244e-03 1.01146959e-03 2.19122747e+02 7.69594352e+00 1.00279467e+02 -1.11848583e-02 -1.35884468e-03 4.72279299e+01 -8.6451 -0.0003 -0.0002 0.0002 2.6319 2.7459 45.5751 86.2481 109.9146 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 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 45.5650 86.2338 109.9099 170.1364 186.1213 233.9008 240.2272 339.5438 376.4650 407.6698 439.9104 504.1000 624.6938 644.7006 707.9947 795.4841 813.7300 825.4883 857.3704 947.1585 951.7858 967.0469 986.9132 992.5017 1042.3624 1061.9461 1099.8221 1122.0087 1189.7297 1224.1799 1291.6098 1301.1494 1316.8751 1372.4934 1393.5012 1398.9175 1458.3133 1467.9917 1475.4814 1570.6033 1595.6728 1671.4739 2963.0113 3034.6707 3073.9913 3081.9166 3099.8084 3128.6951 3140.8099 3168.0888 3171.8879 3.6483 1.7415 4.3240 3.0335 1.4001 6.3973 5.7971 3.9477 3.4574 2.8566 4.9263 2.5549 7.0255 5.4711 3.0238 1.4025 3.4952 1.2786 1.7742 1.7879 1.3322 1.3769 1.1484 4.7605 1.5485 2.5469 1.9144 1.6456 1.1162 2.0501 1.3624 1.5065 1.4064 3.6109 1.2992 2.8800 1.0474 1.1322 2.1448 6.9921 6.0591 5.6188 1.0368 1.0965 1.0949 1.0923 1.0907 1.0897 1.0882 1.0956 1.0959 0.0045 0.0076 0.0308 0.0517 0.0286 0.2062 0.1971 0.2682 0.2887 0.2797 0.5617 0.3825 1.6153 1.3398 0.8930 0.5229 1.3636 0.5133 0.7684 0.9450 0.7110 0.7587 0.6591 2.7629 0.9913 1.6922 1.3644 1.2206 0.9309 1.8102 1.3391 1.5027 1.4370 4.0076 1.4865 3.3206 1.3124 1.4375 2.7511 10.1623 9.0896 9.2490 5.3630 5.9496 6.0960 6.1126 6.1750 6.2844 6.3245 6.4790 6.4960 0.0487 0.1591 0.0483 2.0946 0.5853 0.5187 3.1867 3.1479 0.8368 0.0343 7.6144 19.8773 0.8252 8.4223 0.3517 48.6489 8.6172 3.4555 21.5862 36.4846 5.5365 0.0465 56.6828 37.9506 1.0975 37.7974 1.9184 5.5767 2.2933 2.0448 0.5481 1.5188 1.8874 2.4902 7.5715 6.3107 15.1033 14.9275 86.1603 0.1005 5.6721 17.6006 46.5596 24.2616 7.2279 10.0107 57.3186 14.6555 7.6554 12.4678 1.4543 35 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.00 0.00 0.07 0.00 0.00 -0.15 0.00 0.00 -0.24 0.00 0.00 -0.07 0.00 0.00 -0.11 0.00 0.00 -0.19 0.00 0.00 -0.02 0.00 0.00 -0.06 0.00 0.00 0.15 0.00 0.00 0.21 0.00 0.00 -0.35 0.00 0.00 -0.01 0.00 0.00 -0.28 0.00 0.00 -0.26 0.00 0.00 0.07 0.00 0.00 0.38 -0.07 -0.22 0.36 0.07 0.22 0.36 0.00 0.00 -0.04 0.00 0.00 0.04 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 -0.08 0.00 0.00 0.09 0.00 0.00 -0.05 0.00 0.00 -0.11 0.00 0.00 -0.07 0.00 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