Gaussian 09 GINC-KIMIK2124 CBGUSER 000095667 EM64L-G09RevD.01 20-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 203.9996999999999 0 1 AuxInfo=1/0/N:10,7,8,5,6,11,9,4,3,1,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,8.3,9.3/rA:22BrOC3C3C3C3C3C3CCCHHHHHHHHHHH/rB:;s2;;s3;s3;s4s5;s4s6;s2;s4;s1s9;s5;s6;s7;s8;s9;s9;s10;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4272.inp" -scrdir="/scratch/" chk=000095667.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000095667 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 79 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R22 1 2 2 3 3 4 4 4 5 5 6 6 7 8 9 9 9 10 10 10 11 11 11 3 9 5 6 7 8 10 7 12 8 13 14 15 11 16 17 18 19 20 21 22 1.9512 1.3611 1.4269 1.3949 1.3949 1.3949 1.3949 1.491 1.3948 1.0866 1.395 1.0858 1.0868 1.0868 1.5139 1.0975 1.0966 1.0954 1.0953 1.0945 1.0927 1.0934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A32 A33 A34 A35 A36 A37 3 2 2 5 7 7 8 3 3 7 3 3 8 4 4 5 4 4 6 2 2 2 11 11 16 4 4 4 18 18 19 1 1 1 9 9 21 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 9 5 6 6 8 10 10 7 12 12 8 13 13 5 14 14 6 15 15 11 16 17 16 17 17 18 19 20 19 20 20 9 21 22 21 22 22 117.07 119.9783 120.022 119.9996 120.0085 119.9936 119.9979 120.0092 120.3101 119.6807 119.9939 122.3805 117.6077 119.9912 120.6965 119.3122 119.9976 120.6579 119.3442 109.6403 111.1923 109.0899 107.2253 110.3748 109.3064 111.1461 111.1674 110.078 106.9767 108.6881 108.682 110.1709 106.8708 105.5098 111.998 111.8032 110.1721 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D43 D44 9 9 3 3 3 2 2 6 6 2 2 5 5 8 8 10 10 7 7 10 10 7 7 7 8 8 8 3 3 12 12 3 3 13 13 2 2 2 16 16 16 17 17 17 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 9 9 9 9 9 9 9 9 9 3 3 9 9 9 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 10 10 7 7 7 7 8 8 8 8 11 11 11 11 11 11 11 11 11 5 6 11 16 17 7 12 7 12 8 13 8 13 5 14 5 14 6 15 6 15 18 19 20 18 19 20 4 14 4 14 4 15 4 15 1 21 22 1 21 22 1 21 22 -149.9965 29.9877 153.0681 34.6699 -85.9552 179.9948 0.0292 0.0106 -179.955 -179.9899 1.5846 -0.0057 -178.4312 0.0057 179.8793 -179.988 -0.1143 -0.0007 179.7714 179.9929 -0.235 -149.3442 -30.2998 90.1812 30.6622 149.7066 -89.8125 -0.0106 -179.886 179.9552 0.0798 0.0007 -179.7743 178.5002 -1.2748 61.9661 -179.2271 -55.0203 -177.2035 -58.3967 65.8101 -58.2308 60.576 -175.2172 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 113 132 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 22 22 22 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3828 NPrTT= 18970 LenC2= 3646 LenP2D= 12757. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 133 RedAO= T EigKep= 6.59D-04 NBF= 133 NBsUse= 133 1.00D-06 EigRej= -1.00D+00 NBFU= 133 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00013 0.00402 0.00444 0.01736 0.01904 0.02154 0.02157 0.02160 0.02163 0.02185 0.02264 0.02293 0.03121 0.05452 0.05618 0.05760 0.06036 0.07164 0.07248 0.11023 0.13880 0.14820 0.15482 0.15989 0.16003 0.16026 0.16061 0.16369 0.16516 0.16825 0.17343 0.21342 0.22170 0.22456 0.22884 0.23608 0.24220 0.27756 0.30020 0.31175 0.33639 0.33958 0.34197 0.34314 0.34394 0.34550 0.34720 0.35113 0.35212 0.35240 0.36174 0.37232 0.40435 0.42757 0.43439 0.46236 0.46813 0.47807 0.54176 0.54734 RFO step: Lambda=-1.28970776D-08. 1 2 0.00025590 0.00000004 0.00000007 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 A32 A33 A34 A35 A36 A37 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 D43 D44 3.82712 2.66467 2.76291 2.67664 2.67314 2.68890 2.67227 2.87120 2.65732 2.06807 2.67619 2.06802 2.07307 2.07265 2.87021 2.10501 2.09445 2.08574 2.09124 2.09087 2.07996 2.07847 2.04829 2.01201 2.17599 2.09517 2.05392 2.10777 2.12148 2.08993 2.07127 2.12198 2.08072 2.12120 2.08126 2.12052 2.08426 2.07840 2.12611 2.08296 2.07412 1.88318 1.91674 1.93501 1.89100 1.94200 1.89544 1.94537 1.94439 1.94506 1.87803 1.87909 1.86818 1.95950 1.83332 1.83942 1.94040 1.94739 1.93847 3.10640 -0.04111 -3.11582 1.10954 -0.98517 3.13446 -0.01074 -0.00152 3.13647 -3.13477 0.00607 0.00064 3.14148 -0.00055 -3.13947 3.13819 -0.00073 -0.00034 3.14063 -3.13906 0.00191 3.11621 -1.06894 1.01637 -0.02834 2.06969 -2.12818 0.00148 3.14041 -3.13640 0.00253 0.00029 -3.14068 -3.14056 0.00165 1.25138 -2.98368 -0.80913 -2.95748 -0.90937 1.26518 -0.87495 1.17317 -2.93546 -0.00001 -0.00004 0.00003 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00002 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00002 0.00003 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00002 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00004 0.00001 0.00001 -0.00002 0.00000 0.00003 -0.00003 0.00000 0.00000 -0.00001 0.00002 0.00001 -0.00003 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00000 0.00007 -0.00006 0.00002 -0.00001 -0.00003 0.00001 -0.00001 -0.00001 0.00000 0.00004 -0.00002 0.00000 -0.00021 -0.00016 0.00013 0.00012 0.00014 0.00012 0.00006 0.00007 0.00002 -0.00009 -0.00004 -0.00004 0.00001 -0.00006 -0.00006 -0.00009 -0.00009 0.00009 0.00003 0.00012 0.00006 0.00035 0.00034 0.00033 0.00032 0.00031 0.00029 -0.00002 -0.00002 0.00003 0.00004 -0.00004 0.00001 -0.00009 -0.00004 0.00009 0.00010 0.00011 0.00008 0.00009 0.00010 0.00010 0.00011 0.00012 0.00004 -0.00008 0.00008 0.00002 0.00000 0.00000 0.00001 -0.00004 0.00001 0.00000 -0.00003 0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00009 0.00004 -0.00003 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00005 0.00004 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00006 0.00000 -0.00005 0.00005 0.00003 0.00004 0.00003 -0.00006 0.00012 -0.00001 -0.00007 -0.00003 0.00002 0.00005 0.00007 -0.00005 -0.00008 -0.00001 0.00013 -0.00002 -0.00002 -0.00005 -0.00006 -0.00010 0.00001 0.00004 0.00015 0.00008 0.00005 -0.00007 -0.00010 -0.00002 -0.00008 -0.00018 -0.00023 -0.00001 0.00015 0.00014 0.00031 -0.00055 -0.00057 -0.00056 -0.00070 -0.00073 -0.00072 0.00001 0.00007 -0.00010 -0.00004 0.00006 -0.00011 0.00009 -0.00008 -0.00005 0.00000 -0.00010 -0.00005 0.00000 -0.00011 0.00004 0.00009 -0.00001 -0.00002 -0.00010 0.00010 0.00002 0.00001 0.00000 0.00000 -0.00004 0.00003 0.00000 -0.00004 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00000 -0.00004 0.00005 -0.00002 -0.00003 -0.00002 0.00004 -0.00002 0.00000 0.00001 -0.00001 0.00003 -0.00004 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00003 -0.00003 -0.00008 -0.00001 -0.00007 0.00007 0.00005 0.00004 0.00010 -0.00012 0.00014 -0.00002 -0.00010 -0.00002 0.00001 0.00005 0.00007 -0.00001 -0.00010 -0.00001 -0.00008 -0.00018 0.00011 0.00007 0.00007 0.00002 0.00007 0.00011 0.00016 -0.00001 0.00001 -0.00011 -0.00009 -0.00008 -0.00014 -0.00026 -0.00033 0.00008 0.00019 0.00026 0.00037 -0.00019 -0.00023 -0.00024 -0.00038 -0.00042 -0.00043 -0.00001 0.00005 -0.00007 0.00000 0.00002 -0.00009 0.00000 -0.00011 0.00004 0.00010 0.00001 0.00002 0.00008 -0.00001 0.00014 0.00020 0.00011 3.82710 2.66457 2.76301 2.67666 2.67315 2.68890 2.67228 2.87116 2.65734 2.06806 2.67615 2.06803 2.07307 2.07266 2.87021 2.10499 2.09444 2.08575 2.09125 2.09086 2.07995 2.07847 2.04824 2.01207 2.17596 2.09514 2.05391 2.10781 2.12146 2.08993 2.07127 2.12198 2.08076 2.12116 2.08127 2.12053 2.08424 2.07841 2.12611 2.08298 2.07409 1.88311 1.91673 1.93494 1.89107 1.94204 1.89548 1.94547 1.94427 1.94520 1.87801 1.87900 1.86817 1.95951 1.83336 1.83950 1.94039 1.94729 1.93847 3.10632 -0.04129 -3.11571 1.10961 -0.98510 3.13447 -0.01067 -0.00141 3.13663 -3.13478 0.00608 0.00053 3.14138 -0.00063 -3.13961 3.13793 -0.00105 -0.00027 3.14082 -3.13880 0.00228 3.11602 -1.06917 1.01613 -0.02872 2.06927 -2.12861 0.00147 3.14046 -3.13646 0.00253 0.00031 -3.14078 -3.14056 0.00154 1.25142 -2.98359 -0.80912 -2.95746 -0.90928 1.26518 -0.87481 1.17337 -2.93535 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000009 0.001031 0.000256 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.686873e-08 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 R22 1 2 2 3 3 4 4 4 5 5 6 6 7 8 9 9 9 10 10 10 11 11 11 3 9 5 6 7 8 10 7 12 8 13 14 15 11 16 17 18 19 20 21 22 2.0252 1.4101 1.4621 1.4164 1.4146 1.4229 1.4141 1.5194 1.4062 1.0944 1.4162 1.0943 1.097 1.0968 1.5189 1.1139 1.1083 1.1037 1.1066 1.1064 1.1007 1.0999 -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 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 A32 A33 A34 A35 A36 A37 3 2 2 5 7 7 8 3 3 7 3 3 8 4 4 5 4 4 6 2 2 2 11 11 16 4 4 4 18 18 19 1 1 1 9 9 21 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 9 5 6 6 8 10 10 7 12 12 8 13 13 5 14 14 6 15 15 11 16 17 16 17 17 18 19 20 19 20 20 9 21 22 21 22 22 117.3582 115.2798 124.6748 120.0446 117.6811 120.7666 121.5521 119.744 118.6749 121.5808 119.2165 121.5358 119.2476 121.4969 119.4193 119.0836 121.8169 119.3446 118.8385 107.8984 109.8212 110.8677 108.3463 111.2683 108.6009 111.4616 111.4055 111.4439 107.6034 107.6642 107.039 112.2711 105.0414 105.3912 111.1765 111.5775 111.0664 -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 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 D43 9 9 3 3 3 2 2 6 6 2 2 5 5 8 8 10 10 7 7 10 10 7 7 7 8 8 8 3 3 12 12 3 3 13 13 2 2 2 16 16 16 17 17 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 9 9 9 9 9 9 9 9 3 3 9 9 9 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 10 10 7 7 7 7 8 8 8 8 11 11 11 11 11 11 11 11 5 6 11 16 17 7 12 7 12 8 13 8 13 5 14 5 14 6 15 6 15 18 19 20 18 19 20 4 14 4 14 4 15 4 15 1 21 22 1 21 22 1 21 177.9836 -2.3553 -178.5234 63.5717 -56.4462 179.5911 -0.6156 -0.0869 179.7064 -179.609 0.3475 0.037 179.9935 -0.0317 -179.8784 179.805 -0.0417 -0.0196 179.9448 -179.8549 0.1095 178.5459 -61.2457 58.2338 -1.6239 118.5845 -121.9359 0.085 179.9322 -179.7022 0.145 0.0167 -179.9479 -179.9408 0.0946 71.699 -170.9524 -46.3598 -169.4514 -52.1028 72.4897 -50.1307 67.2178 -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|-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 0 203.9996999999999 AuxInfo=1/0/N:10,7,8,5,6,11,9,4,3,1,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,8.3,9.3/rA:22BrOC3C3C3C3C3C3CCCHHHHHHHHHHH/rB:;s2;;s3;s3;s4s5;s4s6;s2;s4;s1s9;s5;s6;s7;s8;s9;s9;s10;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.155272 0.000000 4.509201 1.361095 0.000000 7.292609 4.150804 2.789709 0.000000 5.368791 2.386601 1.394945 2.415813 0.000000 5.316712 2.387063 1.394872 2.416095 2.416048 0.000000 6.726687 3.658469 2.416095 1.394872 1.394792 2.789963 0.000000 6.685333 3.658834 2.416030 1.394897 2.789710 1.395004 2.416114 0.000000 2.852356 1.426876 2.378274 4.965696 3.614375 2.783860 4.750279 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-0.75972 0.40589 -0.40758 -0.11211 0.00733 -0.45100 -0.32932 0.06954 0.12414 -0.25922 0.42509 0.12235 -0.28411 0.27009 -0.00204 0.10499 0.17573 0.34101 0.08817 0.10717 -0.33326 -0.46696 0.29624 -0.33314 -0.11971 -0.31655 -0.14373 -0.03671 -0.36558 -0.09541 0.10539 -0.01573 -0.09723 0.99243 -0.00043 0.18006 0.50256 0.79749 1.24331 -0.11069 -0.64893 -0.01088 -0.00297 1.55092 -1.92950 -0.80358 0.09462 0.08637 0.55205 -0.00514 -0.02096 -0.04311 0.09997 0.03123 0.05910 -0.04924 -0.10775 0.00203 0.01938 -0.11585 -0.02359 -0.00258 0.00881 -0.00423 -0.00303 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 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 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 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|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.21197 0.76812 1.26228 1.28002 1.12260 0.45483 0.47345 0.33130 0.03111 0.02581 0.02164 1.13219 0.85949 0.93613 0.88906 1.02037 1.16548 1.29629 0.17860 0.31250 0.44496 1.17436 0.81403 0.77650 0.25505 0.77651 0.96802 0.83241 -0.04378 -0.08634 0.17824 1.17434 0.81404 0.75810 0.34765 0.91128 0.91997 0.78004 -0.12642 -0.24426 0.19520 1.17431 0.81408 0.75041 0.52516 0.92839 0.93119 0.78707 0.05434 0.16465 0.24022 1.17428 0.81409 0.74884 0.50743 0.93689 0.92206 0.80150 0.05198 0.13291 0.27407 1.17436 0.81405 0.75310 0.52638 0.92629 0.93266 0.77316 0.11037 0.12628 0.24440 1.17435 0.81400 0.75052 0.54486 0.92511 0.93382 0.77408 0.10626 0.15299 0.23871 1.17433 0.81419 0.74748 0.58488 0.85817 0.81048 0.95408 0.01544 0.07478 0.19132 1.17415 0.81430 0.72558 0.71352 0.88625 0.93818 0.93058 0.14643 0.24949 0.23278 1.17436 0.81410 0.72285 0.83799 0.86620 0.92777 0.84039 0.13076 0.24544 0.17227 0.51590 0.23045 0.52131 0.23338 0.52024 0.23888 0.52092 0.24240 0.51618 0.25894 0.51757 0.24496 0.51434 0.26253 0.51426 0.26209 0.51277 0.25277 0.51146 0.21178 0.51063 0.19492 -1.5793 -2.2444 -2.0564 3.4293 -76.9657 -69.3691 -76.1512 -6.7091 -6.1214 -0.8570 -2.8037 4.7929 -1.9892 -6.7091 -6.1214 -0.8570 -186.2619 -8.7409 -16.1810 -45.4708 -21.0633 -26.2312 -30.5146 -3.1594 -4.3171 5.0266 -4298.3121 -383.8809 -180.3630 -124.3087 -135.5110 -69.1350 -14.8253 -68.0021 -2.3713 -722.4014 -685.8285 -100.9342 14.7590 -26.4766 -12.2702 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 203.9996999999999 AuxInfo=1/0/N:10,7,8,5,6,11,9,4,3,1,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,8.3,9.3/rA:22BrOC3C3C3C3C3C3CCCHHHHHHHHHHH/rB:;s2;;s3;s3;s4s5;s4s6;s2;s4;s1s9;s5;s6;s7;s8;s9;s9;s10;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.360774 0.000000 4.598774 1.410083 0.000000 7.304543 4.259121 2.852359 0.000000 5.385168 2.387551 1.416418 2.468349 0.000000 5.407292 2.501781 1.414564 2.473226 2.452253 0.000000 6.695139 3.688857 2.441297 1.422903 1.406191 2.822303 0.000000 6.719235 3.767731 2.441760 1.414105 2.814997 1.416179 2.427719 0.000000 2.956350 1.462066 2.453738 5.158743 3.724232 2.890355 4.893459 4.305326 0.000000 8.782955 5.777823 4.371706 1.519373 3.858207 3.870046 2.558315 2.560615 6.651809 0.000000 2.025226 2.410291 3.730503 6.550123 4.789133 4.386805 6.095647 5.794961 1.518852 8.062383 0.000000 5.173786 2.563146 2.165983 3.466494 1.094373 3.434238 2.187891 3.909199 4.021139 4.744984 4.781485 0.000000 5.267946 2.798386 2.194977 3.452650 3.453916 1.094349 3.916409 2.171997 2.595001 4.732077 4.099206 4.348979 0.000000 7.420578 4.550511 3.430824 2.182105 2.163450 3.919281 1.097021 3.425190 5.852168 2.761250 6.951834 2.512700 5.013424 0.000000 7.457735 4.662941 3.430229 2.173203 3.911753 2.169547 3.425915 1.096797 4.956032 2.767454 6.474075 5.005887 2.479901 4.337899 0.000000 3.934494 2.117300 2.772623 5.211523 4.091142 2.874985 5.123498 4.232212 1.113924 6.649572 2.147746 4.516281 2.385544 6.123419 4.751511 0.000000 3.053701 2.126145 2.735252 5.149837 4.053196 2.818606 5.072548 4.168329 1.108333 6.582887 2.180956 4.490268 2.333675 6.074076 4.684943 1.804672 0.000000 9.252824 6.290418 4.888954 2.180330 4.647861 4.083637 3.476948 2.669285 6.967186 1.103726 8.442508 5.622700 4.749076 3.831831 2.414166 6.860568 6.797919 0.000000 9.047748 6.254978 4.882252 2.181844 4.221889 4.512191 2.893600 3.285496 7.194281 1.106636 8.560247 4.996668 5.399009 2.840707 3.523313 7.336797 7.044561 1.783714 0.000000 9.403230 6.254824 4.884934 2.182175 4.210402 4.527732 2.874277 3.304800 7.214000 1.106439 8.579443 4.979994 5.420856 2.804716 3.554305 7.135240 7.288555 1.784247 1.779443 0.000000 2.543617 3.377350 4.593460 7.329939 5.762039 5.014924 7.014434 6.428338 2.173982 8.819567 1.100668 5.836554 4.509382 7.921987 6.975003 2.444956 2.583523 9.097182 9.363939 9.362121 0.000000 2.548266 2.578239 3.949656 6.775823 4.803335 4.809748 6.160946 6.172838 2.178385 8.288804 1.099877 4.616180 4.681989 6.922232 6.939071 2.585375 3.096501 8.757731 8.818643 8.679913 1.814249 0.000000 2.6722527 0.2452815 0.2365829 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= 132 132 132 132 132 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3828 NPrTT= 18970 LenC2= 3637 LenP2D= 12638. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 133 RedAO= T EigKep= 7.56D-04 NBF= 133 NBsUse= 133 1.00D-06 EigRej= -1.00D+00 NBFU= 133 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= 131 131 131 131 131 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -437.375889599123 -437.440244539777 -0.064354940655 -437.555392444943 -0.115147905166 -437.560686850396 -0.005294405452 -437.567396791258 -0.006709940862 -437.567861522582 -0.000464731324 -437.567866148773 -0.000004626191 -437.567869166148 -0.000003017375 -437.567869260331 -0.000000094183 -437.567869287850 -0.000000027519 -437.567869289846 -0.000000001996 -437.567869290084 -0.000000000238 -437.567869290101 -0.000000000017 -437.567869290096 0.000000000005 -437.567869290 14 4.272162430971e+02 -2.118730694715e+03 7.012497960813e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=40983924. IVT= 73523 IEndB= 73523 NGot= 4160749568 MDV= 4120968630 LenX= 4120968630 LenY= 4120950500 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= 8911 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -6.21347583e-01 -8.83027752e-01 -8.09045180e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.016336938 0.010196157 0.016823773 0.023549928 0.028866916 -0.003239405 -0.013398321 -0.009142566 0.000907527 -0.016238272 -0.002771796 0.001829742 0.003995331 0.016544352 -0.001560817 -0.006743525 -0.016583537 0.002197127 0.006027539 0.005775730 0.000310666 0.004020078 -0.003564445 0.000754729 0.013199212 -0.010861335 -0.002163607 -0.008633613 -0.000193272 0.002620442 -0.006778818 0.000059801 -0.006570199 0.005472665 0.003712404 -0.000286553 0.006106637 -0.003092928 0.000873805 -0.004204515 0.004282720 -0.000603452 -0.004006367 -0.004876658 0.001113187 -0.006289683 -0.004930333 -0.005495785 0.002433423 -0.007812577 0.003791709 -0.003353291 -0.005442655 0.001238993 -0.004132488 0.004955216 -0.000464792 -0.006468347 -0.001552855 -0.006313704 0.001338313 -0.005526233 -0.001335726 -0.002232824 0.001957892 -0.004427660 0.028866916 0.008118640 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -437.581336625226 -437.581570821376 -0.000234196150 -437.581570820672 0.000000000704 -437.581570857009 -0.000000036337 -437.581570867099 -0.000000010090 -437.581570867825 -0.000000000726 -437.581570867836 -0.000000000010 -437.581570867844 -0.000000000008 -437.581570867847 -0.000000000003 -437.581570868 9 4.264869649651e+02 -2.096141899934e+03 6.904243724951e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=40983924. IVT= 73523 IEndB= 73523 NGot= 4160749568 MDV= 4120968630 LenX= 4120968630 LenY= 4120950500 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= 8911 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 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 -18.795020 -9.974469 -9.963539 -9.962267 -9.910846 -9.907553 -9.905625 -9.903912 -9.902354 -9.890953 -0.973227 -0.779062 -0.758308 -0.704723 -0.680745 -0.673288 -0.614106 -0.579524 -0.546367 -0.523908 -0.490971 -0.443074 -0.429234 -0.422063 -0.401406 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2.587336 2.587103 2.571086 2.757810 2.791552 2.682261 2.691287 2.563156 2.645882 2.712112 2.969561 5.402601 3.025931 57.408892 57.404435 57.409447 57.408165 57.380091 57.400957 57.383818 57.396274 57.382097 105.841886 4.264869649651D+02 PT1534.400S 2017-06-20T17:03:30.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Br O C C C C C C C C C H H H H H H H H H H H 0.016880 -0.235057 0.355003 0.470045 -0.369825 -0.364034 -0.381051 -0.414711 -0.225161 -0.811261 -0.732131 0.253647 0.245315 0.240881 0.236676 0.224878 0.237467 0.223131 0.223645 0.234456 0.276758 0.294450 0.00000 -9.90755 -9.90563 -9.90391 -9.90235 -9.89095 -0.97323 -0.77906 -0.75831 -0.70472 -0.68074 -0.67329 -0.61411 -0.57952 -0.54637 -0.52391 -0.49097 -0.44307 -0.42923 -0.42206 -0.40141 -0.38625 -0.37892 -0.37421 -0.37105 -0.34840 -0.34114 -0.32234 -0.31704 -0.30803 -0.28468 -0.27025 -0.24265 -0.23934 -0.22629 -0.19009 -0.05723 -0.03790 -0.02371 0.04023 0.04191 0.04814 0.05678 0.08911 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0.05606 0.06323 0.00788 -0.04602 0.07144 0.00527 0.01911 -0.00127 0.00002 0.00537 0.00016 0.00056 0.00291 0.00155 -0.00087 0.00030 0.00033 0.00049 0.00346 0.00038 0.00020 0.00037 0.00026 0.00044 0.00022 -0.00430 -0.00169 -0.01040 -0.00418 0.00185 0.00199 0.00708 0.02132 -0.02091 -0.01750 0.00036 -0.04528 -0.02290 0.02359 -0.01792 0.10091 -0.01089 0.03455 -0.01097 -0.03606 -0.00107 0.09035 -0.00276 -0.00315 0.01343 -0.07452 -0.08562 -0.11320 0.01297 -0.03723 -0.02624 -0.05366 0.04441 0.22543 -0.23237 -0.26318 -0.26952 -0.48887 0.22212 0.05702 0.11002 -0.62518 -0.17669 0.74455 0.47854 -0.15912 -0.22044 -1.46249 0.83284 0.12021 -0.81051 1.03613 -0.04888 0.23116 0.01777 0.34406 -0.12153 0.77230 0.30463 -0.48789 -0.03959 -0.06800 -0.68481 -0.12377 -0.35809 -0.21464 0.07513 -0.38358 0.08802 0.14271 0.10885 0.37435 0.10707 0.12278 -0.15621 -0.29081 0.04285 0.22928 0.45868 0.25104 0.00040 -0.39360 -0.23926 -0.16130 -0.16930 0.12275 -0.36525 0.02379 0.03644 -0.07734 0.25278 -0.91296 -0.05231 -0.12732 0.77866 1.19689 -0.42119 0.01852 -0.15911 -0.56558 0.75886 -1.13289 2.16711 -0.16118 -0.12077 0.01255 0.52316 -0.18494 0.18354 -0.10720 0.10746 -0.05594 0.10634 -0.04093 -0.10825 0.01047 -0.00176 -0.11030 -0.00957 0.00387 -0.00523 0.00432 -0.00921 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 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 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 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 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0.81406 0.77623 0.30260 0.75659 0.95617 0.81902 -0.05087 -0.09539 0.19307 1.17440 0.81409 0.75601 0.38554 0.89552 0.90619 0.77592 -0.11457 -0.22860 0.19563 1.17435 0.81411 0.75010 0.54619 0.91925 0.92081 0.78726 0.05565 0.15573 0.24414 1.17432 0.81416 0.74708 0.51718 0.92155 0.90915 0.80716 0.05556 0.11681 0.27911 1.17440 0.81408 0.75241 0.54474 0.91768 0.92384 0.76725 0.08198 0.11212 0.24120 1.17441 0.81403 0.75103 0.56006 0.90952 0.92643 0.77013 0.11703 0.14853 0.25004 1.17439 0.81420 0.74714 0.59949 0.82090 0.80125 0.97286 0.00296 0.08153 0.19570 1.17420 0.81433 0.72324 0.73019 0.87311 0.93253 0.92358 0.14978 0.25766 0.22927 1.17443 0.81412 0.72388 0.84283 0.88978 0.89022 0.81546 0.13331 0.20869 0.19509 0.51168 0.23761 0.51714 0.24304 0.51588 0.25334 0.51666 0.25602 0.50998 0.27247 0.51007 0.25230 0.51151 0.26587 0.50804 0.26180 0.50828 0.26332 0.50821 0.22321 0.50628 0.19923 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Br O C C C C C C C C C H H H H H H H H H H H -0.018198 -0.257112 0.354063 0.439879 -0.367586 -0.342084 -0.329699 -0.421205 -0.210411 -0.807874 -0.687817 0.250709 0.239822 0.230779 0.227314 0.217548 0.237635 0.222620 0.230156 0.228401 0.268573 0.294487 0.00000 -4.57679530e-01 -9.90336137e-01 -5.15022380e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1633 -2.5172 -1.3091 3.0665 -73.0750 -69.5908 -77.7578 -8.6141 -6.9842 -0.4533 0.3996 3.8837 -4.2833 -8.6141 -6.9842 -0.4533 -168.6878 -18.5893 -9.5524 -42.4700 -29.4653 -27.4320 -30.5457 -3.5958 -3.9449 5.3576 -4248.2573 -415.4818 -234.3210 -196.2919 -223.4934 -102.6959 -25.5380 -113.0488 -11.6010 -734.5657 -718.3146 -114.4130 4.9242 -38.0800 -24.8876 0 -437.5815709 3.885E-9 1.577E-5 0.2970644,2.8874285,-3.1844929,-6.4043542,-5.1925715,-0.3370153 C01 [X(C9H11Br1O1)] -0.4576795 -0.9903361 -0.5150224 @ -0.000003056 -0.000005391 -0.000001183 -0.000056694 0.000023475 0.000003563 0.000058734 0.000011115 -0.000002729 -0.000024555 0.000022124 -0.000009188 0.000008830 0.000007413 0.000007369 -0.000042676 -0.000006923 0.000004065 -0.000005546 -0.000004518 0.000009064 0.000026548 0.000005630 0.000001652 0.000023261 -0.000041882 -0.000003125 0.000031895 -0.000001196 -0.000007130 0.000008531 0.000015650 0.000009078 -0.000000124 -0.000000439 0.000000542 0.000007491 -0.000000419 -0.000003762 -0.000002400 -0.000003520 -0.000002300 0.000000638 -0.000010121 -0.000011456 -0.000001862 0.000005722 -0.000000754 -0.000004723 0.000003045 -0.000000241 -0.000017344 -0.000008846 -0.000003072 0.000007858 -0.000000860 0.000004937 -0.000006441 -0.000009367 0.000008085 -0.000002503 0.000000344 -0.000001628 -0.000005864 -0.000001036 -0.000001788 203.9996999999999 AuxInfo=1/0/N:10,7,8,5,6,11,9,4,3,1,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,8.3,9.3/rA:22BrOC3C3C3C3C3C3CCCHHHHHHHHHHH/rB:;s2;;s3;s3;s4s5;s4s6;s2;s4;s1s9;s5;s6;s7;s8;s9;s9;s10;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000095667 EM64L-G09RevD.01 20-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C9H11BrO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 203.9996999999999 0 1 AuxInfo=1/0/N:10,7,8,5,6,11,9,4,3,1,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,8.3,9.3/rA:22BrOC3C3C3C3C3C3CCCHHHHHHHHHHH/rB:;s2;;s3;s3;s4s5;s4s6;s2;s4;s1s9;s5;s6;s7;s8;s9;s9;s10;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13648.inp" -scrdir="/scratch/" chk=000095667-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 000095667 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 79 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000068 0.000028 0.153364 0.036884 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.388952e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 541.6489948601 133 303 133 40 40 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 22 22 22 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 0 203.9996999999999 AuxInfo=1/0/N:10,7,8,5,6,11,9,4,3,1,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,8.3,9.3/rA:22BrOC3C3C3C3C3C3CCCHHHHHHHHHHH/rB:;s2;;s3;s3;s4s5;s4s6;s2;s4;s1s9;s5;s6;s7;s8;s9;s9;s10;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.360773 0.000000 4.598773 1.410083 0.000000 7.304543 4.259121 2.852359 0.000000 5.385168 2.387551 1.416418 2.468348 0.000000 5.407291 2.501781 1.414564 2.473227 2.452253 0.000000 6.695139 3.688858 2.441297 1.422903 1.406190 2.822303 0.000000 6.719234 3.767730 2.441760 1.414105 2.814997 1.416179 2.427720 0.000000 2.956350 1.462066 2.453738 5.158742 3.724232 2.890354 4.893459 4.305325 0.000000 8.782955 5.777823 4.371706 1.519374 3.858207 3.870047 2.558315 2.560616 6.651809 0.000000 2.025226 2.410290 3.730503 6.550123 4.789133 4.386805 6.095646 5.794960 1.518851 8.062383 0.000000 5.173786 2.563147 2.165983 3.466494 1.094373 3.434239 2.187891 3.909200 4.021139 4.744985 4.781485 0.000000 5.267946 2.798386 2.194977 3.452650 3.453916 1.094348 3.916409 2.171997 2.595000 4.732077 4.099205 4.348980 0.000000 7.420577 4.550510 3.430823 2.182105 2.163450 3.919281 1.097021 3.425190 5.852167 2.761250 6.951833 2.512699 5.013424 0.000000 7.457734 4.662940 3.430229 2.173202 3.911752 2.169546 3.425915 1.096796 4.956032 2.767454 6.474074 5.005886 2.479900 4.337899 0.000000 3.934494 2.117299 2.772623 5.211522 4.091142 2.874984 5.123497 4.232211 1.113925 6.649571 2.147746 4.516280 2.385544 6.123418 4.751510 0.000000 3.053701 2.126145 2.735253 5.149837 4.053197 2.818605 5.072549 4.168329 1.108334 6.582887 2.180956 4.490268 2.333675 6.074076 4.684943 1.804673 0.000000 9.252825 6.290419 4.888954 2.180331 4.647861 4.083638 3.476948 2.669286 6.967187 1.103725 8.442508 5.622700 4.749076 3.831831 2.414166 6.860568 6.797920 0.000000 9.047748 6.254978 4.882253 2.181845 4.221889 4.512192 2.893600 3.285497 7.194282 1.106636 8.560247 4.996668 5.399010 2.840707 3.523314 7.336797 7.044562 1.783714 0.000000 9.403230 6.254824 4.884935 2.182176 4.210402 4.527733 2.874278 3.304801 7.214000 1.106440 8.579443 4.979994 5.420857 2.804716 3.554306 7.135240 7.288556 1.784246 1.779444 0.000000 2.543618 3.377349 4.593460 7.329938 5.762039 5.014923 7.014434 6.428337 2.173982 8.819567 1.100668 5.836554 4.509381 7.921986 6.975002 2.444956 2.583523 9.097182 9.363939 9.362121 0.000000 2.548266 2.578239 3.949656 6.775823 4.803335 4.809748 6.160946 6.172838 2.178385 8.288805 1.099878 4.616181 4.681989 6.922232 6.939071 2.585375 3.096501 8.757731 8.818644 8.679914 1.814249 0.000000 C9H11BrO 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 0 203.9996999999999 AuxInfo=1/0/N:10,7,8,5,6,11,9,4,3,1,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,8.3,9.3/rA:22BrOC3C3C3C3C3C3CCCHHHHHHHHHHH/rB:;s2;;s3;s3;s4s5;s4s6;s2;s4;s1s9;s5;s6;s7;s8;s9;s9;s10;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; 2.6722525 0.2452815 0.2365830 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3828 NPrTT= 18970 LenC2= 3637 LenP2D= 12638. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 133 RedAO= T EigKep= 7.56D-04 NBF= 133 NBsUse= 133 1.00D-06 EigRej= -1.00D+00 NBFU= 133 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= 131 131 131 131 131 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -437.407268248241 -437.462286557174 -0.055018308934 -437.567360440400 -0.105073883226 -437.573813008011 -0.006452567610 -437.580922642822 -0.007109634811 -437.581574499891 -0.000651857069 -437.581581990586 -0.000007490696 -437.581587337200 -0.000005346614 -437.581587518514 -0.000000181314 -437.581587555423 -0.000000036910 -437.581587559363 -0.000000003940 -437.581587559840 -0.000000000477 -437.581587559874 -0.000000000033 -437.581587559872 0.000000000001 -437.581587560 14 4.264868265209e+02 -2.096141654534e+03 6.904242455934e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=40983878. IVT= 73477 IEndB= 73477 NGot= 402653184 MDV= 362872292 LenX= 362872292 LenY= 362854162 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= 8911 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 402652827 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=40917066. 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= 8911 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 68 vectors produced by pass 0 Test12= 5.39D-15 1.45D-09 XBig12= 2.48D+02 1.08D+01. AX will form 68 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.39D-15 1.45D-09 XBig12= 8.67D+01 2.04D+00. 66 vectors produced by pass 2 Test12= 5.39D-15 1.45D-09 XBig12= 3.39D-01 5.66D-02. 66 vectors produced by pass 3 Test12= 5.39D-15 1.45D-09 XBig12= 8.86D-05 1.24D-03. 39 vectors produced by pass 4 Test12= 5.39D-15 1.45D-09 XBig12= 9.85D-09 1.36D-05. 4 vectors produced by pass 5 Test12= 5.39D-15 1.45D-09 XBig12= 9.36D-13 1.20D-07. 1 vectors produced by pass 6 Test12= 5.39D-15 1.45D-09 XBig12= 4.26D-16 1.98D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 310 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 113.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 160.620 0.539 106.894 4.961 -2.702 73.786 249.318 -4.136 211.572 13.137 -14.299 125.178 (Enter /mnt/data/applications/G09/g09/l716.exe) PT676.300S 2017-06-20T17:07:12.000+02:00 -18.79502 -9.97447 -9.96355 -9.96227 -9.91085 -9.90756 -9.90563 -9.90391 -9.90236 -9.89096 -0.97322 -0.77906 -0.75831 -0.70473 -0.68075 -0.67329 -0.61411 -0.57953 -0.54637 -0.52391 -0.49097 -0.44307 -0.42924 -0.42207 -0.40141 -0.38625 -0.37892 -0.37421 -0.37105 -0.34840 -0.34114 -0.32234 -0.31704 -0.30803 -0.28468 -0.27025 -0.24267 -0.23935 -0.22629 -0.19009 -0.05724 -0.03790 -0.02371 0.04026 0.04186 0.04814 0.05675 0.08909 0.09898 0.09996 0.11094 0.12056 0.13640 0.14923 0.15320 0.15547 0.16477 0.16986 0.17760 0.18291 0.18488 0.19194 0.20574 0.22676 0.24873 0.26432 0.27051 0.28423 0.28741 0.30097 0.31100 0.31960 0.32690 0.33625 0.34564 0.35282 0.36320 0.37931 0.39350 0.39669 0.40190 0.41124 0.42321 0.42936 0.43693 0.44371 0.45173 0.46721 0.49108 0.49703 0.50556 0.52217 0.55190 0.62225 0.63635 0.65825 0.67016 0.72765 0.75902 0.81555 0.84076 0.87666 0.89370 0.91424 0.92973 0.96519 0.97437 1.00849 1.03765 1.05240 1.05814 1.07073 1.09438 1.11081 1.13380 1.17835 1.21164 1.26925 1.27481 1.33374 1.46582 1.78778 6.25999 22.28645 22.46704 22.53027 22.57389 22.58960 22.61131 22.65644 22.70088 22.78081 41.56018 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 22 Br O C C C C C C C C C H H H H H H H H H H H -0.018218 -0.257101 0.354062 0.439801 -0.367625 -0.342038 -0.329706 -0.421186 -0.210446 -0.807857 -0.687796 0.250718 0.239834 0.230779 0.227328 0.217562 0.237650 0.222615 0.230163 0.228408 0.268566 0.294486 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 Br O C C C C C C C C C -0.018218 -0.257101 0.354062 0.439801 -0.116907 -0.102204 -0.098927 -0.193858 0.244766 -0.126672 -0.124744 0.00000 -5.78993640e-01 1.02653625e+00 2.58067133e-01 1.60619550e+02 5.39357213e-01 1.06894144e+02 4.96060836e+00 -2.70214605e+00 7.37857239e+01 -7.3490 -0.4721 0.0006 0.0006 0.0009 3.4705 22.0812 30.6066 47.7144 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 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|A|A|A 18.4424 30.5921 47.5867 92.0097 135.6493 159.8032 248.0036 309.3242 329.5065 366.3463 413.7812 416.8352 507.2781 538.2317 544.1109 633.0026 710.2340 711.2852 797.9203 807.0999 829.9797 868.0167 928.5545 955.7675 964.5781 983.2571 993.0680 1006.3679 1047.5475 1079.5111 1121.6446 1164.9452 1182.5077 1213.1371 1216.7530 1225.8084 1278.6153 1306.4214 1365.5591 1381.2218 1399.0117 1414.7475 1428.1012 1461.0177 1470.1518 1476.9750 1503.5929 1587.8859 1626.8134 2928.0520 2974.2063 3011.9352 3050.9161 3063.9521 3081.8414 3123.2879 3125.5534 3149.0451 3159.1602 3165.5053 1.0542 6.8924 4.2827 5.2933 3.4754 4.8432 2.1952 2.9269 4.2471 4.1135 2.9512 3.4291 2.4720 4.8109 3.8678 6.6968 3.3867 2.9972 3.6569 1.4372 1.3600 2.6723 1.3365 2.0311 1.3659 1.4688 1.7242 2.6322 1.5294 2.5339 1.2657 1.2111 1.2731 1.3430 1.9107 4.4262 1.1847 1.2912 2.2532 1.9826 1.2533 3.4344 1.1182 1.1031 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