Gaussian 09 GINC-KIMIK2079 CBGUSER 000275850 EM64L-G09RevD.01 19-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 248.00919999999985 0 1 AuxInfo=1/0/N:11,9,10,6,7,12,5,13,8,14,1,2,3,4/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1,14.1/rA:21BrO1OO1C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s5;s5;s2s5;s6;s7;s9s10;s8;s1s12;s3s4s13;s6;s7;s9;s10;s11;s12;s3;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17113.inp" -scrdir="/scratch/" chk=000275850.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 000275850 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 79 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 15.9949146 12.0000000 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 3 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 2 3 3 4 5 5 5 6 6 7 7 8 9 9 10 10 11 12 12 13 13 8 14 21 14 6 7 8 9 15 10 16 12 11 17 11 18 19 13 20 14 1.8928 1.2101 1.3669 1.0006 1.2086 1.4033 1.4058 1.4871 1.3967 1.0913 1.3962 1.0944 1.5063 1.3996 1.0894 1.3989 1.0893 1.0904 1.3313 1.0995 1.4895 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 14 6 6 7 5 5 9 5 5 10 2 2 5 6 6 11 7 7 11 9 9 10 8 8 13 1 1 12 3 3 4 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 21 7 8 8 9 15 15 10 16 16 5 12 12 11 17 17 11 18 18 10 19 19 13 20 20 12 14 14 4 13 13 112.2413 119.7936 122.3528 117.8535 119.8979 120.5762 119.5259 120.1106 119.2657 120.6238 123.5184 119.5778 116.8745 120.138 119.8787 119.9832 119.9084 119.9675 120.1241 120.1515 119.9001 119.9484 123.8471 113.8623 122.2626 122.8178 115.8353 121.3304 121.0387 111.166 127.7915 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D41 D42 21 21 7 7 8 8 6 6 8 8 6 6 7 7 5 5 15 15 5 5 16 16 2 2 5 5 6 6 17 17 7 7 18 18 8 8 20 20 1 1 12 12 3 3 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 12 12 12 12 13 13 13 13 14 14 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 4 13 9 15 9 15 10 16 10 16 2 12 2 12 11 17 11 17 11 18 11 18 13 20 13 20 10 19 10 19 9 19 9 19 1 14 1 14 3 4 3 4 0.5014 179.8503 -0.1042 179.7867 179.9597 -0.1494 0.054 -179.9243 179.9929 0.0147 -176.2092 1.8114 3.8535 -178.1259 0.0932 179.9927 -179.7987 0.1007 0.0075 -179.9637 179.9854 0.0143 -98.8922 79.2176 83.0053 -98.8849 -0.0317 179.9395 -179.9311 0.0402 -0.0188 -179.99 179.9523 -0.0189 -2.7895 178.7507 179.2548 0.795 45.0467 -135.6593 -136.3914 42.9027 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 104 126 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 21 21 21 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= 4753 NPrTT= 24390 LenC2= 4366 LenP2D= 15146. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 155 RedAO= T EigKep= 9.39D-04 NBF= 155 NBsUse= 155 1.00D-06 EigRej= -1.00D+00 NBFU= 155 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 104 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00168 0.00389 0.01069 0.01715 0.01916 0.02028 0.02073 0.02090 0.02098 0.02103 0.02110 0.02115 0.02123 0.02140 0.02567 0.03357 0.04147 0.05983 0.13685 0.15995 0.16000 0.16001 0.16002 0.16014 0.16158 0.18683 0.20835 0.21976 0.22010 0.22829 0.23589 0.24530 0.24831 0.25111 0.26199 0.26989 0.29900 0.31551 0.33110 0.33769 0.34303 0.34375 0.34779 0.34842 0.34883 0.34979 0.41405 0.41786 0.45207 0.45764 0.45837 0.47006 0.47846 0.51982 0.60344 0.78755 1.00114 RFO step: Lambda=-1.30985285D-07. 1 2 0.00120538 0.00000074 0.00000042 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 3.68655 2.39787 2.62505 1.88095 2.37213 2.68514 2.68877 2.81499 2.66520 2.07020 2.65937 2.06963 2.85090 2.67390 2.06947 2.67877 2.06963 2.07070 2.57245 2.07976 2.83009 1.90556 2.08833 2.12614 2.06839 2.09549 2.09248 2.09520 2.09678 2.06691 2.11949 2.14115 2.03304 2.10803 2.09471 2.09395 2.09452 2.09410 2.09521 2.09388 2.09693 2.09278 2.09348 2.23558 2.01524 2.02293 2.13377 2.06952 2.07940 2.14295 1.98051 2.15969 -0.00980 3.14146 0.00046 -3.13595 3.11404 -0.02236 -0.00546 3.13556 -3.11997 0.02105 -2.99818 0.09435 0.11571 -3.07494 0.00429 -3.13919 3.14069 -0.00279 0.00568 -3.13705 -3.13532 0.00513 -1.90706 1.08004 1.28067 -2.01542 -0.00409 3.13875 3.13939 -0.00096 -0.00092 3.13944 -3.14137 -0.00102 -0.08514 3.02213 -3.07166 0.03561 -0.02471 3.12666 -3.13325 0.01812 -0.00006 0.00004 -0.00015 -0.00002 -0.00001 -0.00001 -0.00004 -0.00009 -0.00002 0.00001 -0.00001 0.00000 -0.00003 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00004 0.00000 -0.00005 0.00006 0.00001 -0.00007 0.00006 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00001 -0.00005 0.00005 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00005 -0.00002 0.00006 -0.00001 -0.00001 0.00002 -0.00004 0.00000 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00020 -0.00004 -0.00011 -0.00001 -0.00005 -0.00003 -0.00003 -0.00007 -0.00001 0.00002 0.00000 0.00001 -0.00008 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00003 0.00001 0.00001 0.00022 0.00002 -0.00010 0.00008 0.00000 0.00003 -0.00003 -0.00001 0.00006 -0.00004 -0.00001 -0.00011 0.00014 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00005 -0.00020 0.00016 0.00014 -0.00022 0.00008 -0.00011 -0.00014 0.00025 0.00000 -0.00002 -0.00002 -0.00002 0.00001 0.00002 -0.00002 -0.00001 -0.00005 -0.00004 0.00080 0.00100 0.00083 0.00103 0.00005 0.00003 0.00004 0.00002 0.00004 0.00004 0.00003 0.00003 -0.00138 -0.00125 -0.00157 -0.00144 -0.00003 -0.00003 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 0.00018 0.00038 0.00007 0.00028 0.00079 0.00076 0.00058 0.00056 -0.00009 0.00014 -0.00019 -0.00004 0.00006 0.00002 -0.00007 -0.00021 -0.00001 0.00000 0.00000 -0.00001 -0.00007 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00006 -0.00002 -0.00012 0.00012 0.00002 -0.00019 0.00017 0.00002 -0.00003 0.00001 -0.00004 0.00006 -0.00002 -0.00002 -0.00018 0.00020 -0.00005 0.00004 0.00000 0.00002 0.00000 -0.00002 0.00002 0.00001 -0.00003 -0.00011 -0.00007 0.00012 -0.00004 0.00008 -0.00006 -0.00003 0.00010 -0.00008 0.00011 0.00007 -0.00004 -0.00004 0.00003 0.00003 0.00000 0.00001 -0.00006 -0.00006 0.00004 0.00000 0.00011 0.00008 0.00006 0.00002 0.00006 0.00002 0.00002 0.00005 0.00001 0.00004 -0.00015 -0.00061 -0.00012 -0.00058 -0.00004 -0.00008 0.00000 -0.00003 0.00000 0.00004 -0.00003 0.00001 0.00000 -0.00099 0.00048 -0.00052 0.00011 0.00007 0.00107 0.00103 -0.00029 0.00011 -0.00030 -0.00005 0.00001 -0.00001 -0.00010 -0.00028 -0.00002 0.00003 0.00000 0.00000 -0.00015 -0.00001 -0.00002 -0.00003 -0.00002 -0.00001 -0.00003 -0.00001 -0.00012 0.00034 0.00005 -0.00029 0.00024 0.00002 0.00000 -0.00002 -0.00005 0.00011 -0.00006 -0.00003 -0.00029 0.00033 -0.00007 0.00005 0.00002 0.00002 0.00000 -0.00002 0.00003 0.00001 -0.00004 -0.00006 -0.00027 0.00028 0.00010 -0.00014 0.00003 -0.00013 -0.00004 0.00017 0.00012 0.00005 -0.00006 -0.00006 0.00004 0.00005 -0.00002 0.00000 -0.00012 -0.00010 0.00084 0.00101 0.00094 0.00111 0.00011 0.00005 0.00010 0.00004 0.00006 0.00009 0.00004 0.00007 -0.00153 -0.00186 -0.00169 -0.00202 -0.00007 -0.00010 -0.00001 -0.00004 -0.00002 0.00002 -0.00004 -0.00001 0.00018 -0.00061 0.00055 -0.00024 0.00090 0.00083 0.00165 0.00159 3.68627 2.39797 2.62475 1.88089 2.37214 2.68513 2.68866 2.81471 2.66517 2.07023 2.65937 2.06963 2.85076 2.67389 2.06944 2.67874 2.06961 2.07069 2.57242 2.07974 2.82997 1.90590 2.08837 2.12585 2.06863 2.09551 2.09248 2.09518 2.09673 2.06702 2.11943 2.14111 2.03275 2.10836 2.09465 2.09400 2.09454 2.09412 2.09521 2.09386 2.09696 2.09279 2.09344 2.23552 2.01497 2.02322 2.13387 2.06938 2.07943 2.14281 1.98047 2.15986 -0.00968 3.14151 0.00040 -3.13600 3.11409 -0.02231 -0.00548 3.13556 -3.12009 0.02096 -2.99734 0.09536 0.11666 -3.07383 0.00440 -3.13914 3.14079 -0.00275 0.00574 -3.13696 -3.13528 0.00520 -1.90859 1.07818 1.27898 -2.01744 -0.00416 3.13864 3.13939 -0.00100 -0.00093 3.13945 -3.14141 -0.00103 -0.08495 3.02152 -3.07110 0.03538 -0.02381 3.12749 -3.13159 0.01971 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000149 0.000028 0.004796 0.001205 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.602888e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 2 3 3 4 5 5 5 6 6 7 7 8 9 9 10 10 11 12 12 13 13 8 14 21 14 6 7 8 9 15 10 16 12 11 17 11 18 19 13 20 14 1.9508 1.2689 1.3891 0.9954 1.2553 1.4209 1.4228 1.4896 1.4104 1.0955 1.4073 1.0952 1.5086 1.415 1.0951 1.4175 1.0952 1.0958 1.3613 1.1006 1.4976 -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 = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 14 6 6 7 5 5 9 5 5 10 2 2 5 6 6 11 7 7 11 9 9 10 8 8 13 1 1 12 3 3 4 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 21 7 8 8 9 15 15 10 16 16 5 12 12 11 17 17 11 18 18 10 19 19 13 20 20 12 14 14 4 13 13 109.1807 119.6524 121.8188 118.5098 120.063 119.8901 120.0462 120.1368 118.4251 121.4381 122.6788 116.4844 120.7811 120.0183 119.9744 120.0072 119.9831 120.0466 119.9702 120.1451 119.9074 119.9475 128.0895 115.4646 115.9056 122.256 118.5747 119.1409 122.7818 113.4747 123.741 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = 0.0|-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 D40 D41 21 21 7 7 8 8 6 6 8 8 6 6 7 7 5 5 15 15 5 5 16 16 2 2 5 5 6 6 17 17 7 7 18 18 8 8 20 20 1 1 12 3 3 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 12 12 12 12 13 13 13 14 14 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 4 13 9 15 9 15 10 16 10 16 2 12 2 12 11 17 11 17 11 18 11 18 13 20 13 20 10 19 10 19 9 19 9 19 1 14 1 14 3 4 3 -0.5615 179.9926 0.0263 -179.6765 178.4215 -1.2813 -0.3129 179.6544 -178.7611 1.2062 -171.7831 5.4059 6.6298 -176.1811 0.2458 -179.8622 179.9481 -0.1599 0.3257 -179.7396 -179.6406 0.2942 -109.2663 61.8817 73.377 -115.4751 -0.2342 179.8369 179.8739 -0.055 -0.0525 179.8764 -179.9872 -0.0583 -4.878 173.1554 -175.9929 2.0405 -1.4156 179.1446 -179.5219 -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|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.00919999999985 AuxInfo=1/0/N:11,9,10,6,7,12,5,13,8,14,1,2,3,4/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1,14.1/rA:21BrO1OO1C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s5;s5;s2s5;s6;s7;s9s10;s8;s1s12;s3s4s13;s6;s7;s9;s10;s11;s12;s3;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.831006 0.000000 3.056590 5.293011 0.000000 3.933770 5.333388 2.243424 0.000000 3.666121 2.379715 5.692293 5.180184 0.000000 3.831756 3.640903 5.678836 4.809778 1.403326 0.000000 4.618950 2.822812 6.938950 6.575474 1.405773 2.430218 0.000000 3.214825 1.210073 4.766416 4.506701 1.487081 2.532632 2.478109 0.000000 4.873719 4.801600 6.908650 5.978704 2.423641 1.396693 2.798028 3.803829 0.000000 5.513466 4.217812 7.975149 7.471144 2.427926 2.803498 1.396189 3.769472 2.425393 0.000000 5.621293 5.032199 7.961436 7.215466 2.798918 2.423352 2.419466 4.285197 1.399610 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0.36469 0.76485 0.03349 -0.09928 -0.03969 -0.41496 -0.60950 -0.15808 0.11061 -0.01299 0.01774 -0.03645 0.01411 -0.03733 -0.49734 0.30832 -0.24210 0.01126 -0.00617 -0.00635 -0.00665 0.00053 -0.00072 -0.00090 0.00267 -0.00066 -0.00368 0.00094 -0.02413 0.01135 -0.00470 0.00039 -0.00002 -0.00011 -0.00124 0.00055 0.00148 0.00011 0.00042 0.00021 0.00016 0.00018 0.00032 0.00001 0.00826 0.00004 -0.00625 -0.01492 0.00240 0.00130 0.00941 -0.00385 0.05235 0.04814 -0.03165 0.06026 0.03145 -0.03943 -0.03174 0.00161 -0.03215 -0.00853 0.01893 -0.01320 0.02533 -0.00258 0.00273 0.03460 0.08536 0.01528 0.00693 -0.03287 -0.02344 -0.00617 -0.00781 -0.00532 -0.00063 -0.00013 -0.01494 -0.03664 -0.01311 -0.07768 0.06698 0.09391 -0.20511 -0.25485 1.07017 -0.14563 0.05435 -0.89709 0.05280 0.12335 -0.07094 -0.01057 -0.00660 0.08328 -0.36203 0.61692 0.23963 0.06790 -0.08195 -0.06669 -0.09130 -0.48275 0.05472 -0.11807 -0.33934 -0.07414 0.10419 -0.21853 0.49656 0.11607 -0.08960 0.13480 -0.08962 -0.25664 0.09362 -0.23688 0.13577 -0.28220 0.21321 -0.23028 -0.11448 0.07116 0.17221 0.05536 0.19250 0.08440 -0.20223 -0.08185 -0.09000 0.00721 -0.19199 -0.23895 -0.03750 -0.14056 -0.03142 0.00278 0.09843 -0.00626 -0.07024 -0.00463 0.00244 0.01440 0.19924 -0.43202 0.08562 1.17224 0.43570 -0.30731 -0.13849 0.95991 0.28691 0.33147 0.02009 -0.44815 -1.40050 -0.09283 0.14448 0.09754 -0.30668 -0.58217 -0.21262 0.15015 -0.03989 0.06701 -0.03263 0.03879 0.02668 0.21222 -0.17534 0.30956 -0.16634 -0.02250 0.02046 0.07744 0.00274 0.00773 0.00179 -0.01653 -0.01051 0.04947 -0.00297 -0.00899 0.00294 0.00922 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.21519 0.80021 1.36454 1.27014 1.03384 0.48446 0.43945 0.23979 0.02306 0.01923 0.01805 1.13247 0.85917 0.97733 0.84668 1.32887 1.07255 0.99522 0.41891 0.20860 0.30822 1.13232 0.85942 0.95243 0.87973 1.00569 1.21777 1.23999 0.21151 0.42495 0.46819 1.13247 0.85920 0.97676 0.83498 1.29193 1.06481 1.04757 0.42865 0.21374 0.34183 1.17434 0.81386 0.75688 0.41933 0.90059 0.90980 0.81415 -0.06049 -0.19346 0.16716 1.17437 0.81394 0.75594 0.55731 0.94052 0.90807 0.77305 0.11535 0.08840 0.17698 1.17438 0.81399 0.75576 0.54785 0.90936 0.93437 0.77284 0.05436 0.19746 0.19753 1.17453 0.81371 0.79323 0.35168 0.92867 0.84882 0.73413 0.07362 0.08611 0.15143 1.17438 0.81410 0.75589 0.51607 0.90947 0.92442 0.79029 -0.02499 0.16782 0.21851 1.17438 0.81411 0.75581 0.52212 0.93264 0.90624 0.78422 0.11907 0.03514 0.18467 1.17442 0.81410 0.76034 0.52124 0.93212 0.90270 0.77411 0.11891 0.01917 0.20710 1.17436 0.81391 0.75536 0.52689 0.87633 0.81742 0.92366 0.11400 0.18161 0.07167 1.17442 0.81397 0.74905 0.59330 0.89270 0.83650 0.84876 0.15608 0.18227 -0.05000 1.17454 0.81392 0.80764 0.18288 0.86489 0.86126 0.76011 0.10475 0.08838 0.15593 0.51564 0.22884 0.51107 0.21296 0.51777 0.24389 0.51790 0.24225 0.51768 0.24306 0.50177 0.21372 0.46692 0.14147 -1.3120 1.9670 1.1595 2.6334 -68.2786 -95.6008 -90.2392 0.8493 -0.9097 0.1038 16.4276 -10.8946 -5.5330 0.8493 -0.9097 0.1038 14.9648 -1.9841 -42.9575 -33.7890 7.9255 8.8081 2.0249 5.6029 4.4687 1.2459 -2576.0842 -734.2728 -568.9660 39.3184 -69.0347 -124.0972 -33.0870 -87.0782 -61.8914 -693.7764 -677.7995 -223.3807 63.1417 -18.9842 -25.0302 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.00919999999985 AuxInfo=1/0/N:11,9,10,6,7,12,5,13,8,14,1,2,3,4/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1,14.1/rA:21BrO1OO1C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s5;s5;s2s5;s6;s7;s9s10;s8;s1s12;s3s4s13;s6;s7;s9;s10;s11;s12;s3;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 4.164883 0.000000 3.016409 5.735509 0.000000 4.169527 4.973992 2.322419 0.000000 3.697675 2.422853 5.744579 5.360058 0.000000 3.730108 3.701386 5.539135 5.306434 1.420916 0.000000 4.710292 2.862808 7.051602 6.715692 1.422835 2.458437 0.000000 3.367143 1.268897 4.992972 4.360528 1.489627 2.543604 2.503349 0.000000 4.749742 4.870917 6.701536 6.615245 2.452741 1.410361 2.831412 3.829561 0.000000 5.547086 4.267612 7.991888 7.787656 2.452648 2.832425 1.407277 3.801050 2.454818 0.000000 5.564719 5.097931 7.841006 7.745786 2.830055 2.447033 2.446164 4.319039 1.414967 1.417543 0.000000 2.914363 2.365049 3.664952 2.861489 2.606745 3.014458 3.889137 1.508634 4.424681 5.058319 5.274779 0.000000 1.950840 3.425453 2.414520 2.430421 3.417286 3.512992 4.717482 2.581250 4.841716 5.771116 5.823387 1.361282 0.000000 2.973797 4.643821 1.389118 1.255278 4.810494 4.732107 6.156424 3.915709 6.019332 7.188749 7.131647 2.466059 1.497616 0.000000 3.421202 4.029893 4.706361 4.458807 2.184166 1.095505 3.451503 2.770420 2.176342 3.927926 3.440279 2.645094 2.920752 3.919502 0.000000 5.115348 2.517593 7.452379 7.037911 2.169665 3.440715 1.095201 2.677705 3.926315 2.188071 3.448897 4.180497 5.083906 6.520218 4.342625 0.000000 5.200934 5.835576 6.885895 6.899374 3.445381 2.175249 3.926518 4.715503 1.095115 3.446741 2.179746 5.063024 5.314741 6.320102 2.506014 5.021419 0.000000 6.449671 4.929184 9.001214 8.805859 3.446002 3.927618 2.173319 4.675528 3.446162 1.095202 2.181742 6.024498 6.762716 8.205310 5.023120 2.526922 4.350082 0.000000 6.477556 6.171018 8.763855 8.740872 3.925822 3.438844 3.437927 5.414745 2.179212 2.181964 1.095767 6.345553 6.842477 8.117347 4.344107 4.356729 2.508992 2.511666 0.000000 3.908135 2.775650 3.957918 2.462143 3.354021 3.714659 4.585343 2.216968 5.096223 5.759683 5.971584 1.100560 2.091266 2.591298 3.254108 4.810194 5.676270 6.708278 7.029447 0.000000 4.009804 6.519846 0.995355 2.398591 6.619349 6.373690 7.955445 5.817984 7.530211 8.903830 8.718204 4.409399 3.271412 1.956764 5.475029 8.350430 7.650614 9.927024 9.631565 4.504563 0.000000 0.8906253 0.3051698 0.2794714 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= 152 153 153 153 153 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 4753 NPrTT= 24390 LenC2= 4347 LenP2D= 15038. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 155 RedAO= T EigKep= 1.02D-03 NBF= 155 NBsUse= 155 1.00D-06 EigRej= -1.00D+00 NBFU= 155 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= 153 153 153 153 153 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -623.233923336019 -623.103890321575 0.130033014445 -623.382636224931 -0.278745903356 -623.443585712205 -0.060949487274 -623.502686097883 -0.059100385678 -623.506908831857 -0.004222733974 -623.507624010671 -0.000715178814 -623.507751300534 -0.000127289863 -623.507764647324 -0.000013346791 -623.507766005726 -0.000001358402 -623.507766200238 -0.000000194511 -623.507766220313 -0.000000020076 -623.507766223226 -0.000000002913 -623.507766223511 -0.000000000284 -623.507766223556 -0.000000000045 -623.507766223551 0.000000000005 -623.507766224 16 6.125468804389e+02 -2.997969181363e+03 9.888601436866e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=75080752. IVT= 92527 IEndB= 92527 NGot= 402653184 MDV= 329470563 LenX= 329470563 LenY= 329446097 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= 12090 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -5.16172196e-01 7.73858500e-01 4.56186762e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.004864729 -0.012064233 0.019880329 0.001346343 -0.072419005 -0.034858699 0.021644364 -0.016681430 0.014061574 -0.003268570 0.062344126 -0.032313900 0.004039213 -0.005535205 -0.002611042 0.007157411 0.007802695 0.001042622 -0.004367211 -0.010560660 -0.003567893 -0.001547611 0.063023544 0.028893445 0.000201610 0.009903600 0.003585567 -0.006411106 -0.008573620 -0.001753650 -0.009380438 0.005959452 0.004913793 -0.014750941 0.002341252 -0.019086420 0.015076742 0.013106851 -0.001494941 -0.000516233 -0.042643410 0.019404234 0.002615535 0.000959584 -0.000475421 0.001471689 -0.000348704 -0.000490886 -0.000177408 0.003636921 0.001466108 -0.003414969 -0.002198575 0.000111361 -0.003110015 0.001452650 0.001433961 0.005027768 0.001300853 0.002950355 -0.006771445 -0.000806687 -0.001090498 0.072419005 0.018572648 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -623.524869859086 -623.524916535998 -0.000046676912 -623.524913056136 0.000003479862 -623.524917110331 -0.000004054195 -623.524917151671 -0.000000041341 -623.524917196308 -0.000000044637 -623.524917197211 -0.000000000903 -623.524917197384 -0.000000000173 -623.524917197405 -0.000000000021 -623.524917197 9 6.117383152446e+02 -2.972975875625e+03 9.768482737039e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=75080752. IVT= 92527 IEndB= 92527 NGot= 402653184 MDV= 329470563 LenX= 329470563 LenY= 329446097 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= 12090 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.832894 -18.787402 -18.777244 -10.065859 -10.014763 -9.995716 -9.954188 -9.938354 -9.933348 -9.933228 -9.928921 -9.928235 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0.38129 -0.31841 0.15428 0.18285 0.13539 -0.04191 0.09886 -0.03782 -0.01938 0.02222 0.08147 -0.01187 -0.07815 -0.22009 -0.21478 0.24708 0.98678 0.35704 0.41162 -0.40557 0.13972 -1.20975 0.13137 -0.74671 0.19502 0.20971 -0.35678 0.98870 0.82474 -0.31772 0.16979 0.00108 -0.00516 -0.02551 -0.06347 0.03460 0.08345 0.05199 -0.00620 0.22311 0.18016 0.33523 -0.29505 -0.01794 0.02722 0.05859 -0.03727 -0.00346 0.00534 -0.01195 -0.00027 0.04584 0.00235 -0.00409 -0.00306 0.00112 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.21651 0.79438 1.35486 1.29258 1.00824 0.48710 0.47883 0.23782 0.02267 0.02054 0.01560 1.13258 0.85909 0.98111 0.87553 1.31814 1.02990 1.00092 0.43596 0.25151 0.31024 1.13237 0.85934 0.95622 0.89325 1.05731 1.23235 1.15476 0.27409 0.47024 0.37006 1.13256 0.85913 0.97906 0.85650 1.22239 1.05009 1.09612 0.40655 0.35451 0.27614 1.17437 0.81391 0.75586 0.44001 0.89330 0.89354 0.81918 -0.07446 -0.15954 0.13771 1.17441 0.81396 0.75631 0.56929 0.93474 0.88927 0.77694 0.12851 0.09920 0.17440 1.17441 0.81401 0.75675 0.55704 0.90074 0.91578 0.78423 0.05020 0.19431 0.19455 1.17461 0.81374 0.79225 0.38248 0.91975 0.80629 0.74546 0.05384 0.09357 0.13812 1.17441 0.81413 0.75610 0.52476 0.90107 0.90782 0.79838 -0.02656 0.16722 0.21439 1.17441 0.81414 0.75555 0.53460 0.92796 0.88803 0.78998 0.11903 0.05222 0.16892 1.17446 0.81413 0.76066 0.53499 0.92632 0.88211 0.77989 0.11419 0.03638 0.19708 1.17443 0.81390 0.75918 0.56235 0.89474 0.76004 0.93451 0.09434 0.17973 0.05376 1.17454 0.81393 0.74993 0.64244 0.88014 0.82536 0.81943 0.14390 0.22186 -0.04972 1.17462 0.81400 0.80679 0.19288 0.86513 0.77513 0.80594 0.12178 0.14514 0.06262 0.51380 0.23457 0.50983 0.21344 0.51479 0.24983 0.51482 0.24777 0.51491 0.24827 0.49772 0.21258 0.47080 0.13704 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Br O O O C C C C C C C C C C H H H H H H H 0.070864 -0.194982 -0.399990 -0.233055 0.306120 -0.317037 -0.342011 0.079895 -0.231727 -0.224850 -0.220203 -0.226981 -0.221831 0.235970 0.251624 0.276729 0.235376 0.237413 0.236818 0.289704 0.392154 0.00000 -7.27708492e-01 1.00223614e+00 8.36305558e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8497 2.5474 2.1257 3.7986 -70.2978 -90.0608 -95.7671 2.2653 1.9170 0.8399 15.0774 -4.6856 -10.3919 2.2653 1.9170 0.8399 -9.9623 10.3777 -32.2136 -13.5894 9.9304 28.8299 -13.9751 4.4180 6.5445 3.9031 -2793.6395 -572.7740 -738.0086 43.8733 47.4441 -78.7173 -53.5936 -54.0785 -87.7111 -630.8573 -768.8986 -235.4163 85.6455 -4.9839 -45.5494 0 -623.5249172 9.062E-9 4.313E-5 11.2096908,-3.4835922,-7.7260986,1.6842148,1.425275,0.6244521 C01 [X(C10H7Br1O3)] -0.7277085 1.0022361 0.8363056 @ 0.000016108 0.000022661 -0.000049618 0.000025106 -0.000026940 -0.000024115 -0.000044647 0.000024856 -0.000175705 0.000025053 0.000011223 0.000027299 -0.000015859 -0.000099509 -0.000060429 0.000002763 -0.000014958 -0.000007930 0.000041715 0.000026029 0.000008357 -0.000051042 0.000135979 0.000119626 0.000007878 0.000013453 0.000001883 -0.000002894 0.000005647 0.000006529 0.000011197 -0.000015235 -0.000010494 0.000060107 -0.000013423 -0.000005641 -0.000027430 0.000013119 0.000045044 -0.000011330 -0.000042496 0.000112347 0.000005900 0.000003685 0.000001229 -0.000009942 -0.000006170 0.000003463 -0.000004338 -0.000009079 -0.000007194 0.000008352 0.000000643 0.000003129 0.000001650 -0.000008357 -0.000004059 -0.000029772 -0.000016917 -0.000014335 -0.000008572 -0.000004211 0.000030615 248.00919999999985 AuxInfo=1/0/N:11,9,10,6,7,12,5,13,8,14,1,2,3,4/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1,14.1/rA:21BrO1OO1C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s5;s5;s2s5;s6;s7;s9s10;s8;s1s12;s3s4s13;s6;s7;s9;s10;s11;s12;s3;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000275850 EM64L-G09RevD.01 19-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C10H7BrO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 248.00919999999985 0 1 AuxInfo=1/0/N:11,9,10,6,7,12,5,13,8,14,1,2,3,4/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1,14.1/rA:21BrO1OO1C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s5;s5;s2s5;s6;s7;s9s10;s8;s1s12;s3s4s13;s6;s7;s9;s10;s11;s12;s3;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17743.inp" -scrdir="/scratch/" chk=000275850-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 000275850 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 79 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 15.9949146 12.0000000 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 3 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000155 0.000045 0.013591 0.004036 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.471150e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 760.8643574491 155 359 155 49 49 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.00919999999985 AuxInfo=1/0/N:11,9,10,6,7,12,5,13,8,14,1,2,3,4/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1,14.1/rA:21BrO1OO1C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s5;s5;s2s5;s6;s7;s9s10;s8;s1s12;s3s4s13;s6;s7;s9;s10;s11;s12;s3;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 4.164882 0.000000 3.016409 5.735509 0.000000 4.169528 4.973993 2.322419 0.000000 3.697675 2.422853 5.744579 5.360058 0.000000 3.730108 3.701386 5.539135 5.306434 1.420917 0.000000 4.710291 2.862809 7.051602 6.715692 1.422834 2.458437 0.000000 3.367143 1.268897 4.992972 4.360528 1.489627 2.543604 2.503349 0.000000 4.749741 4.870917 6.701535 6.615245 2.452741 1.410361 2.831412 3.829560 0.000000 5.547086 4.267612 7.991888 7.787657 2.452649 2.832426 1.407277 3.801050 2.454818 0.000000 5.564719 5.097932 7.841006 7.745787 2.830055 2.447033 2.446164 4.319040 1.414967 1.417544 0.000000 2.914363 2.365049 3.664952 2.861490 2.606744 3.014457 3.889137 1.508634 4.424681 5.058318 5.274779 0.000000 1.950840 3.425452 2.414520 2.430421 3.417286 3.512993 4.717482 2.581249 4.841716 5.771116 5.823387 1.361281 0.000000 2.973798 4.643821 1.389119 1.255278 4.810493 4.732107 6.156424 3.915709 6.019331 7.188750 7.131647 2.466058 1.497617 0.000000 3.421202 4.029893 4.706361 4.458808 2.184167 1.095505 3.451503 2.770420 2.176342 3.927926 3.440279 2.645094 2.920752 3.919502 0.000000 5.115348 2.517593 7.452379 7.037911 2.169665 3.440716 1.095202 2.677705 3.926315 2.188071 3.448897 4.180497 5.083906 6.520218 4.342626 0.000000 5.200934 5.835575 6.885895 6.899375 3.445381 2.175248 3.926518 4.715503 1.095114 3.446741 2.179746 5.063023 5.314741 6.320102 2.506014 5.021418 0.000000 6.449671 4.929184 9.001214 8.805860 3.446002 3.927618 2.173320 4.675528 3.446162 1.095202 2.181742 6.024498 6.762716 8.205310 5.023121 2.526922 4.350082 0.000000 6.477555 6.171018 8.763855 8.740873 3.925822 3.438844 3.437927 5.414745 2.179213 2.181964 1.095767 6.345553 6.842477 8.117347 4.344108 4.356730 2.508992 2.511666 0.000000 3.908135 2.775650 3.957918 2.462143 3.354020 3.714659 4.585342 2.216968 5.096222 5.759683 5.971584 1.100560 2.091265 2.591298 3.254108 4.810194 5.676270 6.708277 7.029447 0.000000 4.009804 6.519846 0.995355 2.398591 6.619349 6.373690 7.955445 5.817984 7.530211 8.903830 8.718204 4.409399 3.271412 1.956764 5.475029 8.350430 7.650613 9.927024 9.631565 4.504564 0.000000 C10H7BrO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.00919999999985 AuxInfo=1/0/N:11,9,10,6,7,12,5,13,8,14,1,2,3,4/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1,14.1/rA:21BrO1OO1C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s5;s5;s2s5;s6;s7;s9s10;s8;s1s12;s3s4s13;s6;s7;s9;s10;s11;s12;s3;/rC:;;;;;;;;;;;;;;;;;;;;; 0.8906253 0.3051698 0.2794714 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= 4753 NPrTT= 24390 LenC2= 4347 LenP2D= 15038. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 155 RedAO= T EigKep= 1.02D-03 NBF= 155 NBsUse= 155 1.00D-06 EigRej= -1.00D+00 NBFU= 155 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= 153 153 153 153 153 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -623.255511313888 -622.882076464354 0.373434849534 -623.294075051743 -0.411998587389 -623.500412118599 -0.206337066857 -623.499722043492 0.000690075108 -623.523156757727 -0.023434714235 -623.524560979358 -0.001404221631 -623.524878352107 -0.000317372750 -623.524896514863 -0.000018162756 -623.524904094953 -0.000007580089 -623.524904928007 -0.000000833054 -623.524905178785 -0.000000250778 -623.524905196217 -0.000000017432 -623.524905200047 -0.000000003830 -623.524905200201 -0.000000000154 -623.524905200211 -0.000000000010 -623.524905200191 0.000000000020 -623.524905200 17 6.117384845831e+02 -2.972976295070e+03 9.768485478373e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=75081004. IVT= 92779 IEndB= 92779 NGot= 402653184 MDV= 329470311 LenX= 329470311 LenY= 329445845 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= 12090 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 402652815 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=74994734. 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= 12090 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 7.87D-15 1.52D-09 XBig12= 3.81D+02 7.99D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 7.87D-15 1.52D-09 XBig12= 1.36D+02 2.01D+00. 63 vectors produced by pass 2 Test12= 7.87D-15 1.52D-09 XBig12= 1.09D+00 2.17D-01. 63 vectors produced by pass 3 Test12= 7.87D-15 1.52D-09 XBig12= 1.16D-03 3.02D-03. 56 vectors produced by pass 4 Test12= 7.87D-15 1.52D-09 XBig12= 4.21D-07 5.42D-05. 9 vectors produced by pass 5 Test12= 7.87D-15 1.52D-09 XBig12= 3.36D-11 7.46D-07. 3 vectors produced by pass 6 Test12= 7.87D-15 1.52D-09 XBig12= 4.88D-15 1.12D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 320 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 134.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 180.196 11.032 121.296 10.209 -10.867 102.104 303.462 20.627 282.000 27.481 -44.170 219.324 (Enter /mnt/data/applications/G09/g09/l716.exe) PT829.100S 2018-03-19T22:56:56.000+01:00 -18.83290 -18.78740 -18.77724 -10.06586 -10.01476 -9.99571 -9.95418 -9.93835 -9.93334 -9.93322 -9.92891 -9.92822 -9.92789 -1.04102 -0.97053 -0.95887 -0.80323 -0.79643 -0.72805 -0.70845 -0.69776 -0.65211 -0.59755 -0.56961 -0.55108 -0.50831 -0.48137 -0.47025 -0.44183 -0.43562 -0.42461 -0.42143 -0.40695 -0.39558 -0.39370 -0.38016 -0.36273 -0.35226 -0.33595 -0.33118 -0.32151 -0.31309 -0.29568 -0.27753 -0.25427 -0.24969 -0.24760 -0.24542 -0.22495 -0.12888 -0.10411 -0.06254 -0.05861 -0.02374 -0.00118 0.01582 0.04419 0.05111 0.06313 0.08678 0.09398 0.11569 0.12006 0.12226 0.13584 0.13758 0.14792 0.16004 0.18864 0.19594 0.19610 0.22631 0.23557 0.24749 0.24912 0.26690 0.27199 0.27946 0.28707 0.30204 0.30687 0.32290 0.32873 0.34285 0.34915 0.35412 0.35946 0.36715 0.37217 0.38455 0.39114 0.39535 0.40031 0.40473 0.41622 0.43228 0.44426 0.44739 0.44869 0.46613 0.48299 0.49020 0.50602 0.51563 0.53693 0.56341 0.58477 0.59644 0.60577 0.60926 0.63603 0.64800 0.67195 0.69380 0.72021 0.74176 0.75449 0.75765 0.77250 0.80469 0.82573 0.84274 0.88488 0.89272 0.93702 0.94721 0.96073 0.97742 1.01525 1.02145 1.03862 1.09779 1.11809 1.16559 1.25002 1.27368 1.30786 1.46682 1.55891 1.64992 1.70181 7.77679 22.23887 22.37700 22.47492 22.50335 22.53374 22.57531 22.64664 22.66183 22.67136 22.75200 41.44229 41.51080 41.52403 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Br O O O C C C C C C C C C C H H H H H H H 0.070898 -0.194986 -0.399983 -0.233066 0.306025 -0.316948 -0.342029 0.079961 -0.231790 -0.224818 -0.220203 -0.226890 -0.221946 0.236007 0.251603 0.276705 0.235404 0.237406 0.236808 0.289685 0.392157 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Br O O O C C C C C C C C C C 0.070898 -0.194986 -0.007826 -0.233066 0.306025 -0.065346 -0.065324 0.079961 0.003613 0.012588 0.016605 0.062796 -0.221946 0.236007 0.00000 -5.97303483e-01 -1.00174663e+00 9.34293256e-01 1.80195820e+02 1.10320818e+01 1.21295580e+02 1.02092769e+01 -1.08667355e+01 1.02103909e+02 -4.3785 -0.0010 -0.0006 -0.0004 4.0845 6.1241 23.3977 42.0875 47.7959 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.2268 42.0388 47.7769 66.6187 95.0455 150.9565 167.1223 208.9392 260.9341 331.2775 355.3232 399.3295 400.8198 415.3460 492.5251 533.3908 563.9657 609.2809 611.8137 639.0758 682.8848 696.9529 709.0861 754.1013 797.2988 861.6112 881.0574 942.7920 955.6999 988.9535 995.0330 1011.0955 1018.6210 1052.6596 1078.6057 1087.5543 1175.6855 1185.3015 1242.8294 1266.5265 1317.3684 1326.5230 1391.1747 1436.2736 1477.1656 1541.0685 1589.0757 1607.6128 1609.1848 1614.5609 3103.1922 3131.8579 3140.4453 3150.0482 3160.7649 3171.3093 3525.3972 10.6778 5.2459 7.6299 6.8404 12.8377 5.4588 10.5983 5.5675 7.3077 8.0871 12.7894 3.0434 4.8998 4.2946 4.8059 4.2758 3.7582 1.2499 6.3545 5.3402 4.4992 1.7555 4.6298 3.8861 2.2593 1.2539 1.8017 3.3135 1.9798 6.1120 1.3937 1.3646 2.6800 2.8265 2.0680 1.6621 1.0608 1.1188 1.3040 4.4083 1.3571 2.7058 9.3005 2.2889 2.2560 10.0529 6.4246 9.6772 6.0788 9.4289 1.0869 1.0853 1.0881 1.0923 1.0965 1.1015 1.0642 0.0034 0.0055 0.0103 0.0179 0.0683 0.0733 0.1744 0.1432 0.2932 0.5229 0.9514 0.2859 0.4638 0.4365 0.6869 0.7167 0.7043 0.2734 1.4014 1.2850 1.2362 0.5024 1.3716 1.3020 0.8462 0.5484 0.8240 1.7353 1.0654 3.5220 0.8130 0.8219 1.6384 1.8453 1.4175 1.1582 0.8639 0.9261 1.1867 4.1662 1.3876 2.8052 10.6052 2.7820 2.9004 14.0665 9.5584 14.7354 9.2743 14.4817 6.1670 6.2722 6.3229 6.3859 6.4543 6.5272 7.7929 1.9341 0.1930 1.5369 1.1351 3.3747 0.6510 0.1355 6.6344 2.2044 14.1138 5.3439 1.5651 6.4691 1.1419 23.8343 24.8503 99.0700 113.0420 0.9854 7.8599 2.7647 33.7084 69.7156 41.9637 37.1892 1.3075 33.1665 12.0322 0.5797 1.4540 0.5257 0.9542 13.2784 17.5839 423.3822 14.3980 1.5025 26.0176 35.9031 272.7417 11.2881 129.2112 4.8453 31.1521 2.8058 208.0431 12.5737 29.9804 18.6872 157.2442 6.0436 0.2850 3.4243 12.8386 17.0166 21.0953 59.5207 35 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.13 -0.02 0.15 -0.04 0.29 0.21 -0.01 -0.05 -0.10 0.16 0.04 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