Gaussian 09 GINC-KIMIK2065 CBGUSER 000238935 EM64L-G09RevD.01 10-Jan-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 209.98439999999988 0 1 AuxInfo=1/0/N:8,10,7,5,9,6,11,1,4,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1/rA:17BrOO1NC3C3C3C3C3C3C3HHHHHH/rB:;;;;s4;s5;s5;s1s6s7;s6s8;s2s3s5;s7;s8;s10;s4;s4;s2;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19595.inp" -scrdir="/scratch/" chk=000238935.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 000238935 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 79 16 16 14 12 12 12 12 12 12 12 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 0 0 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 3 4 4 4 5 5 5 6 6 7 7 8 8 10 9 11 17 11 6 15 16 7 8 11 9 10 9 12 10 13 14 1.8924 1.3848 0.994 1.212 1.3762 1.0078 1.005 1.4084 1.411 1.4641 1.4221 1.4211 1.3847 1.0972 1.3851 1.0961 1.0864 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 6 6 15 7 7 8 4 4 9 5 5 9 5 5 10 1 1 6 6 6 8 2 2 3 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 17 15 16 16 8 11 11 9 10 10 9 12 12 10 13 13 6 7 7 8 14 14 3 5 5 111.8421 122.9912 120.5881 116.4207 120.1163 118.3749 121.5088 119.6765 121.4453 118.8782 119.2485 119.5897 121.1618 120.8493 118.8251 120.3257 116.7777 121.9415 121.2808 119.6269 120.0633 120.3098 118.5392 111.7575 129.7032 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 15 15 16 16 8 8 11 11 7 7 11 11 7 7 8 8 4 4 10 10 4 4 9 9 5 5 12 12 5 5 13 13 2 2 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 11 11 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 9 9 9 9 10 10 10 10 9 9 9 9 10 10 10 10 3 5 9 10 9 10 9 12 9 12 10 13 10 13 2 3 2 3 1 7 1 7 8 14 8 14 1 6 1 6 6 14 6 14 0.0258 179.9711 0.0608 -179.951 179.9629 -0.0489 0.0004 179.999 -179.9985 0.0001 0.0005 -179.9988 179.9994 0.0001 -179.9851 -0.0476 0.016 179.9535 -0.0097 179.9875 -179.9982 -0.001 -179.9864 0.0108 0.0019 179.999 179.9969 -0.0002 -0.0016 -179.9988 -0.0017 -179.9988 179.9976 0.0005 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 86 102 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= 3003 NPrTT= 15285 LenC2= 2867 LenP2D= 10425. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 123 RedAO= T EigKep= 5.03D-04 NBF= 123 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01240 0.01735 0.01835 0.01892 0.01907 0.02002 0.02007 0.02007 0.02011 0.02079 0.02099 0.02156 0.02166 0.06000 0.13414 0.15813 0.16000 0.16001 0.16017 0.16067 0.17170 0.21852 0.22419 0.23898 0.24697 0.24993 0.25014 0.25612 0.28992 0.33936 0.34127 0.35147 0.35766 0.40033 0.42103 0.43494 0.45279 0.46064 0.46361 0.46869 0.47755 0.48659 0.49234 0.49810 0.88760 RFO step: Lambda=-6.64704542D-08. 1 2 0.00012035 0.00000001 0.00000039 0.00000039 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 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 3.72469 2.66550 1.87897 2.37642 2.61058 1.92431 1.91998 2.68623 2.68516 2.78898 2.70452 2.70503 2.63929 2.06767 2.64555 2.06582 2.07164 1.88756 2.09987 2.10638 2.07693 2.08042 2.06099 2.14177 2.12898 2.11247 2.04174 2.09124 2.07355 2.11839 2.10359 2.07746 2.10213 2.07354 2.07746 2.13219 2.11718 2.06855 2.09745 2.11389 1.96388 2.20541 -0.00002 3.14157 0.00007 -3.14153 3.14150 -0.00010 0.00000 -3.14159 -3.14159 0.00001 0.00000 3.14159 3.14159 0.00000 3.14159 -0.00002 -0.00001 3.14157 -0.00002 3.14157 3.14158 -0.00001 -3.14158 0.00001 0.00001 -3.14159 -3.14159 0.00000 0.00000 3.14159 0.00000 -3.14159 3.14159 0.00000 0.00003 -0.00010 -0.00006 0.00004 -0.00003 -0.00001 0.00003 0.00001 0.00002 -0.00003 0.00002 0.00000 -0.00004 0.00001 0.00002 0.00001 0.00000 -0.00001 0.00004 -0.00001 -0.00003 -0.00002 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00003 -0.00002 0.00000 -0.00002 0.00001 0.00002 -0.00003 0.00002 0.00001 0.00008 -0.00003 -0.00005 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 0.00006 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00003 0.00002 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00003 0.00004 -0.00002 -0.00002 -0.00002 0.00003 -0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00002 -0.00003 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00004 -0.00002 -0.00002 0.00002 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 0.00003 -0.00002 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 0.00011 -0.00021 -0.00012 0.00004 -0.00008 -0.00001 0.00007 0.00001 0.00005 -0.00010 0.00002 0.00000 -0.00010 0.00004 0.00002 0.00004 -0.00001 -0.00010 0.00022 -0.00007 -0.00015 -0.00006 0.00007 -0.00001 0.00000 0.00000 0.00001 -0.00004 -0.00002 0.00006 0.00012 -0.00011 -0.00001 -0.00012 0.00003 0.00009 -0.00012 0.00011 0.00001 0.00032 -0.00013 -0.00020 0.00003 0.00001 -0.00003 -0.00003 0.00004 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 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 0.00000 0.00000 0.00018 -0.00022 -0.00013 0.00004 -0.00008 -0.00001 0.00006 0.00003 0.00004 -0.00011 0.00005 0.00002 -0.00009 0.00003 0.00003 0.00004 -0.00002 -0.00006 0.00026 -0.00009 -0.00017 -0.00007 0.00010 -0.00002 0.00001 -0.00001 0.00000 -0.00002 -0.00005 0.00007 0.00014 -0.00014 0.00000 -0.00012 0.00003 0.00008 -0.00012 0.00012 0.00001 0.00031 -0.00009 -0.00022 0.00000 0.00004 -0.00004 -0.00003 0.00004 0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00002 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 0.00000 0.00000 3.72487 2.66528 1.87884 2.37646 2.61050 1.92430 1.92004 2.68625 2.68520 2.78887 2.70457 2.70505 2.63920 2.06770 2.64559 2.06586 2.07163 1.88750 2.10013 2.10629 2.07676 2.08035 2.06109 2.14175 2.12899 2.11246 2.04174 2.09122 2.07350 2.11846 2.10373 2.07732 2.10213 2.07342 2.07749 2.13227 2.11706 2.06867 2.09746 2.11420 1.96379 2.20519 -0.00001 -3.14158 0.00004 -3.14157 3.14155 -0.00005 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 3.14158 0.00001 -0.00002 -3.14159 -0.00001 3.14158 3.14159 0.00000 -3.14158 0.00001 0.00000 -3.14159 -3.14159 0.00000 0.00000 -3.14159 0.00000 -3.14159 3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000096 0.000022 0.000465 0.000120 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.165142e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 2 2 3 4 4 4 5 5 5 6 6 7 7 8 8 10 9 11 17 11 6 15 16 7 8 11 9 10 9 12 10 13 14 1.971 1.4105 0.9943 1.2575 1.3815 1.0183 1.016 1.4215 1.4209 1.4759 1.4312 1.4314 1.3967 1.0942 1.4 1.0932 1.0963 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 11 6 6 15 7 7 8 4 4 9 5 5 9 5 5 10 1 1 6 6 6 8 2 2 3 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 17 15 16 16 8 11 11 9 10 10 9 12 12 10 13 13 6 7 7 8 14 14 3 5 5 108.1492 120.3136 120.6869 118.9995 119.1995 118.0862 122.7143 121.9814 121.0356 116.983 119.8193 118.8056 121.3751 120.5271 119.0297 120.4432 118.8049 119.0296 122.1655 121.3056 118.5193 120.1751 121.1169 112.5223 126.3608 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001 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 17 17 15 15 16 16 8 8 11 11 7 7 11 11 7 7 8 8 4 4 10 10 4 4 9 9 5 5 12 12 5 5 13 2 2 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 11 11 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 9 9 9 9 10 10 10 10 9 9 9 9 10 10 10 3 5 9 10 9 10 9 12 9 12 10 13 10 13 2 3 2 3 1 7 1 7 8 14 8 14 1 6 1 6 6 14 6 -0.0009 -180.0015 0.0041 -179.9966 179.995 -0.0057 0.0001 -179.9996 180.0 0.0003 -0.0001 179.9999 -180.0001 -0.0001 179.9996 -0.001 -0.0005 -180.0011 -0.0012 179.999 179.9994 -0.0004 -179.999 0.0008 0.0003 -179.9998 -179.9996 0.0002 0.0001 -180.0001 -0.0001 -179.9999 179.9999 -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 0 209.98439999999988 AuxInfo=1/0/N:8,10,7,5,9,6,11,1,4,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1/rA:17BrOO1NC3C3C3C3C3C3C3HHHHHH/rB:;;;;s4;s5;s5;s1s6s7;s6s8;s2s3s5;s7;s8;s10;s4;s4;s2;/rC:;;;;;;;;;;;;;;;;; 0.000000 6.515148 0.000000 5.617695 2.233899 0.000000 2.997038 6.320504 6.475641 0.000000 4.181586 2.358934 2.424808 4.187192 0.000000 2.833517 4.972816 5.124516 1.376164 2.811277 0.000000 2.876002 3.658290 2.923832 3.691342 1.408427 2.446362 0.000000 4.683936 2.716159 3.662676 3.691752 1.410989 2.425762 2.443115 0.000000 1.892449 4.768240 4.304715 2.419538 2.409718 1.422123 1.384677 2.792979 0.000000 4.168424 4.101101 4.848572 2.440075 2.431820 1.421132 2.828085 1.385109 2.448297 0.000000 5.338853 1.384819 1.211971 5.650912 1.464135 4.275219 2.467258 2.508777 3.736934 3.777900 0.000000 3.028009 4.025388 2.634148 4.583922 2.171069 3.446937 1.097174 3.434349 2.166424 3.925109 2.667023 0.000000 5.780064 2.339812 3.931363 4.591757 2.164212 3.425545 3.427628 1.096145 3.888838 2.157143 2.719965 4.326067 0.000000 5.012009 4.732709 5.789060 2.693457 3.417381 2.178698 3.914479 2.148866 3.436652 1.086394 4.655564 5.011494 2.486859 0.000000 2.525437 7.050290 6.935854 1.007838 4.799284 2.102375 4.036039 4.523698 2.657846 3.368029 6.239536 4.759878 5.488923 3.699978 0.000000 3.989705 6.734705 7.166929 1.005042 4.789357 2.076428 4.514954 4.024828 3.336183 2.651806 6.240506 5.475052 4.758675 2.480028 1.710924 0.000000 7.307729 0.993980 2.337982 7.293337 3.238433 5.936288 4.431728 3.709830 5.634330 5.094875 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120 121 122 123 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 1.21207 0.79615 1.16640 1.15362 1.36151 0.35360 0.33484 0.54918 0.01475 0.01272 0.02206 1.13229 0.85947 0.94637 0.88084 1.01491 1.18157 1.27355 0.23994 0.40277 0.52662 1.13243 0.85924 0.97030 0.83717 1.25080 1.13025 1.03377 0.38682 0.26240 0.37211 1.15901 0.83136 0.81482 0.75024 0.96216 1.00060 1.20606 0.17498 0.23172 0.54842 1.17424 0.81402 0.75109 0.41074 0.88587 0.92244 0.84357 -0.04279 -0.26228 0.24734 1.17442 0.81403 0.77211 0.27071 0.84963 0.93691 0.78074 -0.04955 -0.36634 0.15965 1.17436 0.81394 0.75389 0.55093 0.91210 0.96452 0.74674 0.07094 0.17267 0.19303 1.17439 0.81400 0.75564 0.55304 0.94554 0.93796 0.73190 0.05622 0.12415 0.21521 1.17434 0.81399 0.73205 0.72834 0.88487 0.82748 0.88580 0.13340 -0.04429 0.30478 1.17428 0.81413 0.74617 0.51728 0.91907 0.91760 0.81633 0.07651 0.13052 0.26571 1.17454 0.81385 0.80748 0.18094 0.91901 0.82227 0.74590 0.14087 0.11699 0.17000 0.50626 0.21370 0.50974 0.21153 0.51734 0.24547 0.49040 0.19084 0.50030 0.18801 0.47127 0.14728 -3.0763 -3.4652 -0.0020 4.6337 -57.0077 -70.8494 -76.1874 0.2062 0.0088 0.0042 11.0071 -2.8346 -8.1726 0.2062 0.0088 0.0042 58.5411 -68.4713 -0.0466 0.8116 -57.5098 -0.0538 33.8013 -14.3521 -0.0149 -0.0022 -1697.3610 -809.8787 -85.5436 103.0331 0.1369 158.1482 -0.0074 0.0555 -0.0152 -501.3212 -399.8739 -168.1794 0.0464 0.0270 50.5114 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 209.98439999999988 AuxInfo=1/0/N:8,10,7,5,9,6,11,1,4,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1/rA:17BrOO1NC3C3C3C3C3C3C3HHHHHH/rB:;;;;s4;s5;s5;s1s6s7;s6s8;s2s3s5;s7;s8;s10;s4;s4;s2;/rC:;;;;;;;;;;;;;;;;; 0.000000 6.616862 0.000000 5.575302 2.324725 0.000000 3.161702 6.427737 6.522249 0.000000 4.255043 2.400528 2.441371 4.246952 0.000000 2.941346 5.079616 5.164654 1.381461 2.865501 0.000000 2.916718 3.708068 2.900723 3.740146 1.421490 2.475302 0.000000 4.780359 2.786165 3.716530 3.729199 1.420925 2.468091 2.451615 0.000000 1.971022 4.838812 4.296047 2.459878 2.438389 1.431169 1.396651 2.809345 0.000000 4.266092 4.186132 4.888810 2.448780 2.449448 1.431443 2.825725 1.399967 2.440556 0.000000 5.389592 1.410521 1.257548 5.722091 1.475865 4.340668 2.484797 2.542430 3.770938 3.817595 0.000000 3.027457 4.052680 2.568780 4.634040 2.171791 3.470896 1.094163 3.437417 2.176940 3.919742 2.665736 0.000000 5.873449 2.422649 4.020723 4.615221 2.172932 3.459294 3.438155 1.093185 3.902462 2.169296 2.763866 4.332758 0.000000 5.120507 4.830822 5.851756 2.676197 3.443808 2.179292 3.921975 2.169000 3.434145 1.096266 4.708091 5.016007 2.504904 0.000000 2.661728 7.143352 6.949936 1.018303 4.843681 2.089363 4.064278 4.552983 2.674489 3.371733 6.292568 4.789661 5.509026 3.691168 0.000000 4.168606 6.834287 7.219424 1.016011 4.842637 2.091252 4.562590 4.053901 3.379841 2.661473 6.306568 5.525046 4.769252 2.453840 1.752820 0.000000 7.348248 0.994305 2.373783 7.382172 3.248274 6.021006 4.435689 3.775637 5.665801 5.175150 1.962637 4.585386 3.388479 5.822306 8.064276 7.816868 0.000000 1.4422130 0.4314216 0.3320828 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= 121 121 121 121 121 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 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= 3003 NPrTT= 15285 LenC2= 2862 LenP2D= 10372. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 123 RedAO= T EigKep= 5.33D-04 NBF= 123 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 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= 121 121 121 121 121 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 1 1 -488.125792308802 -488.125304228976 0.000488079826 -488.276199509318 -0.150895280342 -488.230584307088 0.045615202230 -488.334682511854 -0.104098204766 -488.345708770678 -0.011026258824 -488.346279797043 -0.000571026366 -488.346388159324 -0.000108362281 -488.346394111362 -0.000005952038 -488.346395549050 -0.000001437689 -488.346395667943 -0.000000118893 -488.346395678181 -0.000000010238 -488.346395678928 -0.000000000748 -488.346395678958 -0.000000000030 -488.346395678972 -0.000000000014 -488.346395678973 -0.000000000001 -488.346395679 16 4.777459390035e+02 -2.222971646375e+03 7.135139991565e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=30118393. IVT= 65447 IEndB= 65447 NGot= 402653184 MDV= 373505987 LenX= 373505987 LenY= 373490417 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= 7626 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -1.21031597e+00 -1.36329843e+00 -7.84045969e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 35 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 -0.014479846 0.026268393 -0.000000140 0.009544408 -0.030359937 0.000034553 0.019308158 0.070400229 0.000017332 -0.001638489 -0.009603524 -0.000022536 0.003331645 0.001506484 0.000037840 -0.009257542 -0.001189295 0.000016040 0.003962697 0.010659061 0.000002833 0.011327378 -0.008162382 0.000005417 0.006925453 -0.014539179 -0.000004144 -0.004735378 0.002153381 -0.000003298 -0.012717273 -0.044353331 -0.000096861 0.000414793 -0.001969067 -0.000000817 -0.001125691 0.002176259 -0.000000592 -0.003352305 -0.005246975 -0.000000526 -0.002183982 0.009436832 0.000006636 -0.001509578 -0.011333959 0.000004777 -0.003814449 0.004157010 0.000003485 0.070400229 0.014336124 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -488.355572866343 -488.355704356465 -0.000131490121 -488.355697906558 0.000006449907 -488.355705810806 -0.000007904248 -488.355705839400 -0.000000028595 -488.355705946718 -0.000000107317 -488.355705948303 -0.000000001585 -488.355705948485 -0.000000000182 -488.355705948527 -0.000000000042 -488.355705948532 -0.000000000005 -488.355705948528 0.000000000004 -488.355705949 11 4.772108025819e+02 -2.208130402768e+03 7.063935262096e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=30117131. IVT= 65447 IEndB= 65447 NGot= 402653184 MDV= 373505987 LenX= 373505987 LenY= 373490417 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= 7626 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 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 -18.803731 -18.756959 -14.035449 -10.031163 -9.985547 -9.969220 -9.929632 -9.928057 -9.924745 -9.924200 -1.007093 -0.926277 -0.873799 -0.796384 -0.761979 -0.700147 -0.683243 -0.610271 -0.574991 -0.543289 -0.500348 -0.496469 -0.463980 -0.416930 -0.409995 -0.400302 -0.394581 -0.387901 -0.368758 -0.368014 -0.335970 -0.318839 -0.295948 -0.286648 -0.270465 -0.268030 -0.233676 -0.228511 -0.199398 -0.081581 -0.058143 -0.054209 0.008035 0.024811 0.045536 0.048678 0.048731 0.064049 0.101632 0.102885 0.110017 0.142737 0.148921 0.170408 0.180889 0.192904 0.203038 0.219242 0.259653 0.267436 0.271443 0.288361 0.291421 0.329324 0.337586 0.340382 0.349193 0.355526 0.367666 0.370276 0.381661 0.382090 0.403800 0.411660 0.421017 0.432728 0.435953 0.458018 0.461222 0.489503 0.489735 0.507976 0.520463 0.530107 0.594347 0.609172 0.629771 0.657143 0.657969 0.669494 0.706661 0.735862 0.795168 0.797922 0.834200 0.836550 0.841048 0.906442 0.936507 0.944323 0.983263 0.999780 1.045194 1.060241 1.107678 1.149605 1.234103 1.303601 1.399882 1.436986 1.583523 1.724022 7.807240 22.238370 22.464376 22.545563 22.580075 22.638306 22.698602 22.765033 31.474796 41.465816 41.550682 29.116400 29.117312 22.046298 15.957018 15.957213 15.956445 15.953786 15.953969 15.954635 15.954982 2.501428 2.844559 1.819478 1.465771 0.908398 1.709405 1.481690 1.751721 1.406775 1.782463 1.288572 1.439048 1.631462 1.778485 1.484391 1.822740 1.384252 1.245771 1.179913 1.686986 1.982597 1.578636 1.319578 0.920875 0.775984 2.338154 1.112832 2.457552 1.537828 1.906595 1.464344 1.418443 2.023690 0.740591 1.565450 0.210603 0.355342 0.889416 1.884867 1.189602 1.324481 1.734804 2.005119 1.885764 1.480202 1.201999 1.330528 1.578190 1.242582 1.415569 1.697019 1.225406 1.342162 1.468971 1.344910 1.979491 1.978411 1.565194 1.757137 1.495778 1.938737 1.536307 2.179652 2.367779 2.619511 1.320225 1.926728 1.464189 1.276289 1.621363 2.020318 2.213257 1.787179 2.398330 2.743341 3.125901 2.559454 2.180573 2.690053 2.399573 2.485685 2.204932 2.629635 2.827688 2.881706 2.551624 2.752023 2.975805 2.923684 2.933287 2.937589 2.874227 2.885902 2.951271 2.966431 2.649371 2.719903 2.744050 3.260973 3.253188 4.831834 5.196656 3.470329 57.406015 57.406336 57.401589 57.403341 57.385732 57.396351 57.380631 80.070806 105.853713 105.841326 4.772108025819D+02 PT494.700S 2018-01-10T23:44:56.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Br O O N C C C C C C C H H H H H H 0.023103 -0.458342 -0.235305 -0.679365 0.255753 0.657686 -0.353121 -0.308050 -0.440754 -0.377607 0.108152 0.280036 0.278730 0.237190 0.318753 0.311690 0.381451 0.00000 -9.96922 -9.92963 -9.92806 -9.92475 -9.92420 -1.00709 -0.92628 -0.87380 -0.79638 -0.76198 -0.70015 -0.68324 -0.61027 -0.57499 -0.54329 -0.50035 -0.49647 -0.46398 -0.41693 -0.40999 -0.40030 -0.39458 -0.38790 -0.36876 -0.36801 -0.33597 -0.31884 -0.29595 -0.28665 -0.27046 -0.26803 -0.23368 -0.22851 -0.19940 -0.08158 -0.05814 -0.05421 0.00803 0.02481 0.04554 0.04868 0.04873 0.06405 0.10163 0.10288 0.11002 0.14274 0.14892 0.17041 0.18089 0.19290 0.20304 0.21924 0.25965 0.26744 0.27144 0.28836 0.29142 0.32932 0.33759 0.34038 0.34919 0.35553 0.36767 0.37028 0.38166 0.38209 0.40380 0.41166 0.42102 0.43273 0.43595 0.45802 0.46122 0.48950 0.48974 0.50798 0.52046 0.53011 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0.67562 -0.00005 0.65293 0.15418 -0.21342 -0.00003 -0.58552 -0.00004 -0.20658 -0.02179 0.10095 0.21297 0.00001 -0.13537 -0.00007 0.09323 0.19905 0.33555 -0.00002 -0.22261 0.00577 0.00000 0.00474 0.59424 -0.49589 -0.00021 0.33039 -0.12200 0.17479 0.38561 -0.25564 -0.00021 0.19723 -0.63613 0.47512 0.00038 2.58679 0.28907 -0.19218 0.21824 1.11568 0.50603 0.39411 0.26739 0.29831 0.63565 -0.40825 -0.09947 -0.27017 -0.20940 -0.16127 0.55005 0.36312 -0.04983 -0.01888 -0.08455 -0.02347 -0.02818 -0.02316 -0.02074 0.02048 0.01012 0.01626 -0.01439 0.00200 0.00085 0.00038 -0.00004 0.00001 0.00026 -0.00002 -0.00002 0.00007 -0.00012 -0.00010 0.00016 0.09512 -0.09045 -0.00130 -0.01388 0.01737 0.04104 -0.03270 0.11217 0.00353 0.15620 0.00588 -0.00465 -0.10672 0.01160 -0.06466 0.08702 0.00000 0.01960 -0.00006 0.04861 0.12304 -0.04887 0.00000 0.00000 -0.00928 0.00000 0.00000 -0.00481 0.00000 0.00000 -0.01744 0.00000 0.00000 0.01669 0.19303 0.00002 0.01902 -0.01772 0.00000 -0.00488 -0.02116 0.01950 0.08757 -0.02937 -0.05276 -0.02323 0.01382 0.02621 0.00000 -0.01680 -0.08267 -0.00242 0.00000 0.00245 0.00000 0.03121 0.03802 0.02119 -0.02042 0.00000 -0.02911 -0.00002 -0.02647 -0.03272 0.04455 0.00000 0.01359 0.18207 0.00001 -0.00034 -0.04182 0.03832 0.00001 0.08062 -0.18418 0.04580 0.12478 0.06726 0.00004 -0.16845 0.07406 -0.23509 0.00002 0.18862 -0.72336 0.26087 -0.22912 -0.06769 0.30096 0.12903 0.49872 0.23495 -0.41640 0.46027 -0.05922 -0.05603 -0.41906 0.01907 0.06467 -0.10367 0.53863 -0.49726 -0.00918 -0.00244 -0.00515 0.00502 0.00516 0.00798 0.00991 0.00033 -0.00042 -0.02853 0.01459 0.00048 0.00001 0.00017 -0.00140 0.00030 0.00062 0.00048 0.00131 0.00077 0.00023 0.00945 0.00489 -0.00312 -0.00892 0.00357 0.01270 -0.00893 0.04615 0.00551 0.07982 0.00423 0.00046 -0.07020 -0.00652 -0.03130 0.05549 0.00000 0.02230 -0.00004 0.03259 0.09005 -0.02720 0.00000 0.00000 -0.01048 0.00000 0.00000 0.02595 0.00000 0.00001 -0.05604 0.00000 -0.00001 0.09541 1.32292 0.00016 0.13136 -0.09902 0.00001 0.00972 -0.12714 0.34955 0.74699 -0.23345 -0.22574 -0.43848 -0.06753 0.14805 -0.00003 0.39974 -0.65275 0.10216 0.00002 0.44837 0.00002 0.22172 -0.27524 -0.07737 -0.24508 0.00002 0.09554 0.00004 0.07309 0.21900 0.05624 0.00000 -0.08471 0.66397 0.00003 -0.00205 -0.25823 -0.20631 0.00000 0.05986 0.04324 -0.12711 -0.09625 0.10391 0.00007 0.20891 -0.51531 -0.03000 -0.00005 -0.33867 1.41794 -0.65057 0.84480 0.02643 0.04655 0.01834 -0.86325 -0.41143 -0.40249 -0.57937 -0.82554 -0.02551 -0.35893 0.09406 -0.11159 -0.17080 -0.13382 0.32150 -0.15213 -0.03001 0.05829 -0.04096 -0.04759 -0.04480 -0.01208 -0.03009 -0.00928 -0.01231 -0.00325 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 H 1S 2S 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 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 1.21421 0.78788 1.18812 1.11086 1.36127 0.39390 0.32986 0.55982 0.01643 0.01267 0.02318 1.13236 0.85939 0.95188 0.89377 1.01026 1.16000 1.27438 0.23814 0.40343 0.52517 1.13253 0.85917 0.97454 0.85815 1.26224 1.08113 1.03151 0.41510 0.26109 0.38531 1.15903 0.83137 0.81368 0.75980 0.95624 0.99409 1.20597 0.18036 0.22647 0.54480 1.17428 0.81404 0.75105 0.42515 0.87907 0.91635 0.83727 -0.06034 -0.24933 0.24967 1.17443 0.81406 0.77129 0.29210 0.85049 0.92910 0.77814 -0.04957 -0.35092 0.16565 1.17439 0.81395 0.75591 0.55735 0.90434 0.96486 0.74142 0.05406 0.17363 0.19652 1.17441 0.81402 0.75580 0.55931 0.93748 0.93581 0.73071 0.06522 0.12395 0.21797 1.17444 0.81399 0.73335 0.73456 0.86967 0.79986 0.87861 0.15305 -0.04843 0.29650 1.17431 0.81415 0.74588 0.52934 0.91180 0.90942 0.81389 0.07706 0.12406 0.26953 1.17464 0.81388 0.80541 0.23294 0.90030 0.81125 0.73085 0.13854 0.10499 0.18185 0.50613 0.20736 0.51109 0.21431 0.51351 0.25799 0.48599 0.18928 0.49346 0.19078 0.47309 0.14463 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Br O O N C C C C C C C H H H H H H 0.001801 -0.448776 -0.260766 -0.671830 0.262781 0.625229 -0.336442 -0.314684 -0.405609 -0.369443 0.105369 0.286505 0.274600 0.228495 0.324731 0.315755 0.382286 0.00000 -1.20160059e+00 -1.47034458e+00 -1.43929358e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.0542 -3.7372 -0.0004 4.8265 -56.9582 -71.4221 -76.6833 1.0686 0.0003 0.0001 11.3963 -3.0676 -8.3288 1.0686 0.0003 0.0001 58.8388 -74.5590 -0.0315 -1.6468 -59.2702 -0.0131 33.4522 -16.1227 -0.0111 -0.0017 -1712.9627 -866.2086 -86.6445 128.3446 0.0237 166.2059 -0.0199 0.0231 -0.0218 -517.8685 -406.1192 -179.4380 -0.0065 0.0050 53.4480 0 -488.3557059 1.984E-9 3.975E-5 8.4728963,-2.2806741,-6.1922223,0.7944438,0.0002323,0.0000775 C01 [X(C7H6Br1N1O2)] -1.2016006 -1.4703446 -0.0001439 @ -0.000030512 0.000011752 0.000000109 -0.000031470 0.000072237 -0.000000217 -0.000040780 0.000060387 0.000000391 0.000070124 0.000069317 -0.000002640 0.000072639 0.000038615 0.000000592 -0.000041192 -0.000026066 0.000000953 -0.000068547 -0.000009412 -0.000000288 -0.000029694 0.000019294 0.000000090 0.000083134 -0.000002709 -0.000000040 -0.000030098 -0.000045607 -0.000000078 0.000101695 -0.000125610 -0.000001220 0.000005979 0.000008874 0.000000118 0.000019222 0.000000883 -0.000000005 0.000013634 -0.000000908 0.000000097 -0.000022158 -0.000034335 0.000000756 -0.000013181 -0.000032342 0.000000967 -0.000058794 -0.000004370 0.000000417 209.98439999999988 AuxInfo=1/0/N:8,10,7,5,9,6,11,1,4,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1/rA:17BrOO1NC3C3C3C3C3C3C3HHHHHH/rB:;;;;s4;s5;s5;s1s6s7;s6s8;s2s3s5;s7;s8;s10;s4;s4;s2;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000238935 EM64L-G09RevD.01 10-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C7H6BrNO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 209.98439999999988 0 1 AuxInfo=1/0/N:8,10,7,5,9,6,11,1,4,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1/rA:17BrOO1NC3C3C3C3C3C3C3HHHHHH/rB:;;;;s4;s5;s5;s1s6s7;s6s8;s2s3s5;s7;s8;s10;s4;s4;s2;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21227.inp" -scrdir="/scratch/" chk=000238935-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 000238935 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 79 16 16 14 12 12 12 12 12 12 12 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 0 0 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000132 0.000042 0.002027 0.000537 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.962271e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 536.1703200066 123 283 123 39 39 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 0 209.98439999999988 AuxInfo=1/0/N:8,10,7,5,9,6,11,1,4,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1/rA:17BrOO1NC3C3C3C3C3C3C3HHHHHH/rB:;;;;s4;s5;s5;s1s6s7;s6s8;s2s3s5;s7;s8;s10;s4;s4;s2;/rC:;;;;;;;;;;;;;;;;; 0.000000 6.616863 0.000000 5.575302 2.324725 0.000000 3.161702 6.427738 6.522250 0.000000 4.255043 2.400529 2.441372 4.246953 0.000000 2.941346 5.079616 5.164655 1.381461 2.865501 0.000000 2.916718 3.708069 2.900724 3.740146 1.421491 2.475302 0.000000 4.780359 2.786165 3.716530 3.729200 1.420925 2.468092 2.451616 0.000000 1.971021 4.838813 4.296048 2.459879 2.438389 1.431170 1.396651 2.809346 0.000000 4.266092 4.186132 4.888810 2.448781 2.449448 1.431443 2.825725 1.399968 2.440556 0.000000 5.389592 1.410521 1.257548 5.722091 1.475865 4.340668 2.484798 2.542430 3.770939 3.817595 0.000000 3.027457 4.052680 2.568780 4.634040 2.171791 3.470897 1.094163 3.437417 2.176941 3.919742 2.665736 0.000000 5.873449 2.422649 4.020724 4.615222 2.172932 3.459295 3.438156 1.093185 3.902463 2.169296 2.763866 4.332759 0.000000 5.120507 4.830822 5.851756 2.676198 3.443807 2.179292 3.921975 2.169000 3.434146 1.096266 4.708091 5.016008 2.504904 0.000000 2.661727 7.143353 6.949937 1.018303 4.843681 2.089363 4.064278 4.552983 2.674489 3.371733 6.292568 4.789662 5.509027 3.691168 0.000000 4.168606 6.834287 7.219425 1.016011 4.842637 2.091251 4.562590 4.053902 3.379841 2.661473 6.306568 5.525047 4.769253 2.453840 1.752821 0.000000 7.348248 0.994305 2.373783 7.382172 3.248274 6.021006 4.435689 3.775636 5.665801 5.175150 1.962636 4.585385 3.388479 5.822305 8.064276 7.816868 0.000000 C7H6BrNO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 209.98439999999988 AuxInfo=1/0/N:8,10,7,5,9,6,11,1,4,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1/rA:17BrOO1NC3C3C3C3C3C3C3HHHHHH/rB:;;;;s4;s5;s5;s1s6s7;s6s8;s2s3s5;s7;s8;s10;s4;s4;s2;/rC:;;;;;;;;;;;;;;;;; 1.4422131 0.4314215 0.3320828 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= 15285 LenC2= 2862 LenP2D= 10372. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 123 RedAO= T EigKep= 5.33D-04 NBF= 123 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 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= 121 121 121 121 121 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 1 1 -488.140719941260 -488.100711627995 0.040008313265 -488.259915768800 -0.159204140805 -488.203058505559 0.056857263241 -488.335128465375 -0.132069959816 -488.354574117170 -0.019445651795 -488.355477456989 -0.000903339818 -488.355679030238 -0.000201573249 -488.355703913571 -0.000024883333 -488.355707956419 -0.000004042849 -488.355708165840 -0.000000209421 -488.355708199137 -0.000000033297 -488.355708200107 -0.000000000970 -488.355708200320 -0.000000000213 -488.355708200346 -0.000000000026 -488.355708200346 0.000000000000 -488.355708200 16 4.772108063188e+02 -2.208130284840e+03 7.063934503146e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=30117331. IVT= 65647 IEndB= 65647 NGot= 939524096 MDV= 910376699 LenX= 910376699 LenY= 910361129 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= 7626 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= 939523799 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=30106901. 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= 7626 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= 6.07D-15 1.85D-09 XBig12= 4.74D+02 1.69D+01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 6.07D-15 1.85D-09 XBig12= 1.20D+02 3.17D+00. 51 vectors produced by pass 2 Test12= 6.07D-15 1.85D-09 XBig12= 7.16D-01 1.45D-01. 51 vectors produced by pass 3 Test12= 6.07D-15 1.85D-09 XBig12= 6.67D-04 3.53D-03. 45 vectors produced by pass 4 Test12= 6.07D-15 1.85D-09 XBig12= 1.21D-07 5.08D-05. 8 vectors produced by pass 5 Test12= 6.07D-15 1.85D-09 XBig12= 1.31D-11 4.72D-07. 2 vectors produced by pass 6 Test12= 6.07D-15 1.85D-09 XBig12= 1.26D-15 5.48D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 259 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 111.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 171.947 -10.265 122.263 0.002 0.002 39.589 338.591 -39.188 270.525 0.004 0.006 55.673 (Enter /mnt/data/applications/G09/g09/l716.exe) PT497.100S 2018-01-10T23:47:39.000+01:00 -18.80373 -18.75696 -14.03545 -10.03117 -9.98555 -9.96921 -9.92963 -9.92806 -9.92474 -9.92420 -1.00709 -0.92628 -0.87380 -0.79639 -0.76198 -0.70015 -0.68324 -0.61027 -0.57499 -0.54329 -0.50035 -0.49647 -0.46398 -0.41693 -0.40999 -0.40030 -0.39458 -0.38790 -0.36876 -0.36801 -0.33597 -0.31884 -0.29595 -0.28665 -0.27046 -0.26803 -0.23368 -0.22851 -0.19940 -0.08158 -0.05814 -0.05421 0.00803 0.02481 0.04554 0.04866 0.04875 0.06404 0.10163 0.10289 0.11003 0.14273 0.14892 0.17041 0.18088 0.19287 0.20304 0.21924 0.25967 0.26743 0.27143 0.28836 0.29144 0.32931 0.33758 0.34039 0.34918 0.35553 0.36765 0.37026 0.38166 0.38208 0.40377 0.41166 0.42101 0.43273 0.43592 0.45799 0.46120 0.48949 0.48974 0.50799 0.52045 0.53010 0.59435 0.60915 0.62976 0.65710 0.65798 0.66949 0.70664 0.73586 0.79517 0.79791 0.83419 0.83656 0.84108 0.90647 0.93652 0.94433 0.98326 0.99978 1.04522 1.06026 1.10766 1.14956 1.23411 1.30359 1.39984 1.43700 1.58352 1.72401 7.80722 22.23837 22.46438 22.54556 22.58007 22.63831 22.69860 22.76503 31.47479 41.46582 41.55069 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Br O O N C C C C C C C H H H H H H 0.001788 -0.448754 -0.260744 -0.671807 0.262747 0.625179 -0.336335 -0.314768 -0.405577 -0.369412 0.105352 0.286464 0.274626 0.228474 0.324731 0.315755 0.382281 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 Br O O N C C C C C C C 0.001788 -0.066473 -0.260744 -0.031322 0.262747 0.625179 -0.049871 -0.040141 -0.405577 -0.140938 0.105352 0.00000 -6.78819292e-01 1.77348471e+00 1.43984841e-04 1.71947027e+02 -1.02648823e+01 1.22263264e+02 1.81507284e-03 2.42657934e-03 3.95891063e+01 -6.2649 -0.0009 -0.0008 -0.0006 4.9912 7.4150 66.6335 104.6471 131.1427 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 66.6326 104.6468 131.1419 155.4376 225.4871 261.0177 294.9743 341.4263 421.6550 429.7717 450.6042 487.2465 513.8179 527.1224 565.4803 591.9511 656.9163 701.9973 725.4676 749.5780 832.9214 843.8333 935.0229 974.8000 1002.4444 1023.3465 1037.8597 1152.2474 1162.4134 1260.1446 1318.1323 1344.8289 1378.5143 1433.8245 1511.1259 1549.4683 1614.9633 1634.9165 1644.4387 3132.5266 3167.9178 3180.7257 3536.5900 3539.2961 3687.1706 11.2209 5.0067 11.8205 4.9236 5.3202 11.9256 4.9886 8.2222 3.7809 1.7208 1.5434 1.1941 4.9039 2.1656 5.1278 1.4662 7.3001 4.4994 5.7291 4.1667 1.5830 6.1196 1.4333 1.3607 4.5200 1.7916 2.1103 1.5028 1.3385 1.4093 1.8132 4.0198 4.4368 6.2837 3.6065 7.4731 2.3518 2.7276 3.2708 1.0899 1.0925 1.0952 1.0635 1.0469 1.1030 0.0294 0.0323 0.1198 0.0701 0.1594 0.4787 0.2557 0.5647 0.3961 0.1873 0.1846 0.1670 0.7628 0.3545 0.9661 0.3027 1.8561 1.3064 1.7765 1.3793 0.6470 2.5673 0.7383 0.7618 2.6761 1.1055 1.3393 1.1755 1.0656 1.3185 1.8562 4.2834 4.9675 7.6113 4.8522 10.5710 3.6139 4.2956 5.2112 6.3014 6.4597 6.5280 7.8375 7.7263 8.8354 0.5859 2.4345 0.3657 1.2075 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