Gaussian 09 GINC-KIMIK2023 CBGUSER 000027977 EM64L-G09RevD.01 29-Apr-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 228.02109999999988 0 1 AuxInfo=1/0/N:11,7,12,8,10,9,5,4,13,3,6,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3/rA:22BrOC3C3C3C3C3C3C3C3CC3C3HHHHHHHHH/rB:;;s3;s3;s2s5;s4;s3;s4;s6s7;s5;s8;s1s9s12;s7;s8;s9;s10;s11;s11;s11;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26139.inp" -scrdir="/scratch/" chk=000027977.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000027977 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 12 12 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R23 1 2 2 3 3 3 4 4 5 5 6 7 7 8 8 9 9 10 11 11 11 12 12 13 6 22 4 5 8 7 9 6 11 10 10 14 12 15 13 16 17 18 19 20 13 21 1.8902 1.3632 0.9726 1.4152 1.4043 1.4046 1.4045 1.4043 1.3952 1.4996 1.3917 1.3952 1.088 1.3951 1.0868 1.395 1.0889 1.0867 1.0954 1.0942 1.0955 1.3917 1.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 4 4 5 3 3 7 3 3 6 2 2 5 4 4 10 3 3 12 4 4 13 6 6 7 5 5 5 18 18 19 8 8 13 1 1 9 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 22 5 8 8 7 9 9 6 11 11 5 10 10 10 14 14 12 15 15 13 16 16 7 17 17 18 19 20 19 20 20 13 21 21 9 12 12 109.1147 119.2834 119.2712 121.4453 119.2743 119.2834 121.4423 120.6731 121.2761 118.0508 120.9451 119.0014 120.0534 120.6753 120.5414 118.7833 120.6688 122.0145 117.3168 120.6753 119.6075 119.7172 120.0405 120.8323 119.1273 110.3141 113.6079 110.3092 106.4878 109.482 106.4659 120.0501 119.0333 120.9166 119.9956 119.9532 120.0512 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D45 D46 D47 D48 D49 D50 D51 D52 22 22 5 5 8 8 4 4 8 8 4 4 5 5 3 3 9 9 3 3 7 7 3 3 11 11 3 3 3 6 6 6 2 2 5 5 4 4 14 14 3 3 15 15 4 4 16 16 8 8 21 21 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 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 12 12 12 12 6 6 4 4 4 4 5 5 5 5 8 8 8 8 7 7 7 7 9 9 9 9 6 6 6 6 11 11 11 11 11 11 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 5 10 7 9 7 9 6 11 6 11 12 15 12 15 10 14 10 14 13 16 13 16 2 10 2 10 18 19 20 18 19 20 7 17 7 17 6 17 6 17 13 21 13 21 1 12 1 12 1 9 1 9 179.9911 0.0344 0.0004 180.0 180.0 -0.0004 -0.0003 -179.9231 -179.9998 0.0773 -0.0044 179.992 179.9951 -0.0084 -0.0003 179.9957 -179.9999 -0.0039 0.005 179.9981 -179.9954 -0.0023 -179.9562 0.0 -0.031 179.9253 60.5505 -179.9729 -60.5278 -119.3743 0.1023 119.5473 179.9572 -0.0294 0.0001 -179.9866 0.0001 179.9869 -179.996 -0.0092 0.0047 -179.9989 -179.9919 0.0045 -179.9956 -0.0048 0.0113 -179.9979 179.9907 -0.0001 -0.0056 -179.9964 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 122 132 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= 4560 NPrTT= 23076 LenC2= 4382 LenP2D= 15539. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 149 RedAO= T EigKep= 3.07D-04 NBF= 149 NBsUse= 149 1.00D-06 EigRej= -1.00D+00 NBFU= 149 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 122 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00772 0.01550 0.01981 0.01996 0.02000 0.02083 0.02089 0.02091 0.02094 0.02094 0.02162 0.02166 0.02169 0.02170 0.02179 0.02180 0.02181 0.07229 0.07258 0.12768 0.16000 0.16000 0.16000 0.16000 0.16000 0.16080 0.16189 0.16645 0.18735 0.21421 0.22381 0.22865 0.24087 0.24759 0.24880 0.25003 0.25110 0.25817 0.32539 0.34189 0.34246 0.34335 0.34944 0.35049 0.35133 0.35189 0.35265 0.38778 0.41388 0.41519 0.42120 0.43716 0.45617 0.45734 0.45928 0.46226 0.46684 0.47569 0.51387 0.52904 RFO step: Lambda=-1.92033170D-06. 1 2 0.00048739 0.00000030 0.00000031 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 D45 D46 D47 D48 D49 D50 D51 D52 3.71716 2.66392 1.86868 2.74357 2.72477 2.71475 2.70643 2.70937 2.65451 2.86444 2.70702 2.63049 2.07032 2.63984 2.06778 2.62882 2.06860 2.07552 2.09125 2.07827 2.09123 2.69461 2.06674 1.93437 2.10228 2.05509 2.12582 2.07818 2.09439 2.11062 2.05811 2.12165 2.10342 2.05214 2.10102 2.13002 2.09945 2.08391 2.09983 2.12450 2.08562 2.07307 2.08872 2.08334 2.11113 2.09833 2.08693 2.09792 1.94330 1.92808 1.94332 1.88754 1.87167 1.88759 2.08096 2.10708 2.09515 2.09002 2.07045 2.12272 -3.14145 0.00021 0.00001 -3.14159 -3.14156 0.00003 -0.00004 3.14158 3.14154 -0.00003 -0.00003 3.14156 3.14158 -0.00001 0.00003 3.14157 -3.14155 -0.00002 -0.00001 -3.14159 3.14158 0.00000 -3.14151 0.00002 0.00006 3.14158 1.04445 -3.14108 -1.04336 -2.09711 0.00053 2.09826 3.14156 -0.00003 0.00003 -3.14156 -0.00006 3.14153 -3.14159 0.00000 0.00001 -3.14158 -3.14158 0.00001 -3.14159 -0.00001 0.00000 3.14157 3.14158 0.00001 0.00000 -3.14158 -0.00002 0.00049 -0.00019 -0.00044 -0.00015 -0.00008 -0.00009 0.00017 -0.00004 -0.00003 -0.00018 0.00010 -0.00004 0.00005 -0.00003 0.00006 -0.00005 -0.00009 -0.00003 -0.00010 -0.00003 0.00004 -0.00006 -0.00022 -0.00007 0.00027 -0.00020 0.00022 -0.00007 -0.00015 0.00000 0.00006 -0.00006 0.00006 -0.00014 0.00009 -0.00012 0.00006 0.00006 -0.00016 0.00009 0.00007 -0.00004 0.00000 0.00003 -0.00011 0.00013 -0.00001 0.00001 0.00013 0.00001 -0.00010 0.00005 -0.00011 0.00002 0.00002 -0.00004 0.00009 -0.00006 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00000 -0.00004 0.00004 0.00000 -0.00004 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 0.00037 0.00059 0.00008 -0.00026 0.00016 0.00012 0.00004 0.00011 -0.00023 -0.00013 -0.00015 -0.00010 -0.00001 -0.00017 0.00000 -0.00029 -0.00009 -0.00007 -0.00006 -0.00005 -0.00006 0.00001 -0.00010 -0.00018 0.00005 0.00000 -0.00004 0.00005 0.00005 -0.00010 -0.00026 0.00014 0.00011 -0.00011 -0.00022 0.00033 -0.00001 -0.00027 0.00028 0.00010 -0.00039 0.00029 -0.00023 -0.00009 0.00032 -0.00016 -0.00030 0.00046 -0.00011 0.00005 -0.00012 0.00013 -0.00008 0.00013 -0.00030 0.00049 -0.00019 0.00000 -0.00039 0.00039 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00014 -0.00001 0.00011 -0.00014 -0.00001 0.00011 -0.00001 0.00000 0.00000 0.00001 -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 -0.00013 0.00075 -0.00039 -0.00095 -0.00043 -0.00022 -0.00016 0.00038 0.00005 -0.00003 -0.00024 0.00028 -0.00010 0.00018 -0.00007 0.00027 -0.00008 -0.00019 -0.00003 -0.00026 -0.00002 0.00016 -0.00012 -0.00145 -0.00037 0.00107 -0.00070 0.00087 -0.00038 -0.00049 -0.00002 0.00017 -0.00015 0.00017 -0.00051 0.00033 -0.00049 0.00036 0.00013 -0.00080 0.00056 0.00024 -0.00006 0.00001 0.00005 -0.00032 0.00077 -0.00044 0.00027 0.00045 0.00027 -0.00087 0.00069 -0.00088 0.00030 -0.00006 -0.00023 0.00030 -0.00018 -0.00012 0.00004 -0.00005 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00003 0.00000 0.00002 0.00000 0.00002 0.00000 -0.00004 0.00003 -0.00004 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 -0.00009 0.00000 -0.00006 0.00003 0.00053 -0.00008 -0.00071 0.00051 -0.00011 -0.00073 0.00005 0.00004 -0.00005 -0.00005 0.00006 0.00007 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 0.00000 0.00001 -0.00001 0.00024 0.00134 -0.00030 -0.00121 -0.00027 -0.00010 -0.00012 0.00049 -0.00018 -0.00016 -0.00039 0.00018 -0.00011 0.00001 -0.00007 -0.00002 -0.00017 -0.00026 -0.00009 -0.00031 -0.00007 0.00018 -0.00022 -0.00162 -0.00032 0.00107 -0.00075 0.00092 -0.00033 -0.00059 -0.00028 0.00031 -0.00003 0.00006 -0.00073 0.00067 -0.00050 0.00009 0.00041 -0.00070 0.00017 0.00053 -0.00029 -0.00007 0.00037 -0.00048 0.00046 0.00002 0.00016 0.00050 0.00016 -0.00074 0.00061 -0.00074 -0.00001 0.00043 -0.00042 0.00030 -0.00056 0.00027 0.00003 -0.00005 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00002 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00003 0.00003 -0.00003 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 -0.00007 0.00001 -0.00005 0.00003 0.00039 -0.00009 -0.00059 0.00037 -0.00012 -0.00062 0.00004 0.00004 -0.00004 -0.00005 0.00006 0.00006 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 3.71740 2.66526 1.86837 2.74236 2.72450 2.71465 2.70631 2.70986 2.65433 2.86428 2.70663 2.63067 2.07021 2.63985 2.06771 2.62880 2.06843 2.07526 2.09117 2.07796 2.09115 2.69479 2.06652 1.93275 2.10196 2.05616 2.12507 2.07910 2.09405 2.11003 2.05783 2.12196 2.10339 2.05220 2.10029 2.13069 2.09894 2.08400 2.10025 2.12380 2.08579 2.07360 2.08842 2.08327 2.11150 2.09785 2.08740 2.09794 1.94346 1.92858 1.94347 1.88680 1.87228 1.88685 2.08096 2.10751 2.09472 2.09032 2.06988 2.12299 -3.14142 0.00016 0.00001 -3.14159 -3.14157 0.00002 -0.00002 3.14157 3.14156 -0.00003 -0.00001 3.14156 -3.14159 -0.00002 0.00000 -3.14159 -3.14159 0.00001 -0.00001 3.14159 3.14157 -0.00001 -3.14159 0.00002 0.00000 -3.14157 1.04485 -3.14118 -1.04396 -2.09674 0.00042 2.09764 -3.14159 0.00000 -0.00001 3.14158 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 -3.14158 0.00001 -3.14159 0.00000 -0.00001 3.14158 -3.14159 0.00001 0.00001 -3.14158 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000491 0.000097 0.002851 0.000487 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.855194e-06 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 R23 1 2 2 3 3 3 4 4 5 5 6 7 7 8 8 9 9 10 11 11 11 12 12 13 6 22 4 5 8 7 9 6 11 10 10 14 12 15 13 16 17 18 19 20 13 21 1.967 1.4097 0.9889 1.4518 1.4419 1.4366 1.4322 1.4337 1.4047 1.5158 1.4325 1.392 1.0956 1.3969 1.0942 1.3911 1.0947 1.0983 1.1066 1.0998 1.1066 1.4259 1.0937 -DE/DX = 0.0|-DE/DX = 0.0005|-DE/DX = -0.0002|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 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 6 4 4 5 3 3 7 3 3 6 2 2 5 4 4 10 3 3 12 4 4 13 6 6 7 5 5 5 18 18 19 8 8 13 1 1 9 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 22 5 8 8 7 9 9 6 11 11 5 10 10 10 14 14 12 15 15 13 16 16 7 17 17 18 19 20 19 20 20 13 21 21 9 12 12 110.8314 120.4516 117.7479 121.8005 119.0711 119.9995 120.9294 117.921 121.5617 120.5173 117.5791 120.3796 122.0413 120.2894 119.399 120.3116 121.7247 119.4973 118.778 119.6746 119.3667 120.9588 120.2256 119.5723 120.2021 111.3428 110.4706 111.3438 108.1482 107.2387 108.151 119.2304 120.7266 120.043 119.7492 118.6279 121.6229 -DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0 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 D45 D46 D47 D48 D49 D50 D51 22 22 5 5 8 8 4 4 8 8 4 4 5 5 3 3 9 9 3 3 7 7 3 3 11 11 3 3 3 6 6 6 2 2 5 5 4 4 14 14 3 3 15 15 4 4 16 16 8 8 21 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 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 12 12 12 6 6 4 4 4 4 5 5 5 5 8 8 8 8 7 7 7 7 9 9 9 9 6 6 6 6 11 11 11 11 11 11 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 5 10 7 9 7 9 6 11 6 11 12 15 12 15 10 14 10 14 13 16 13 16 2 10 2 10 18 19 20 18 19 20 7 17 7 17 6 17 6 17 13 21 13 21 1 12 1 12 1 9 1 -179.9917 0.012 0.0008 -179.9996 -179.9981 0.0015 -0.0022 179.9993 179.9967 -0.0018 -0.0018 179.9982 -180.0007 -0.0007 0.0019 -180.0015 -179.9977 -0.0011 -0.0003 180.0002 179.9993 -0.0002 -179.9954 0.0009 0.0032 -180.0006 59.8427 -179.9709 -59.7803 -120.1558 0.0306 120.2212 -180.002 -0.0018 0.0019 180.0021 -0.0033 -180.0035 180.0002 0.0 0.0008 180.0005 -179.9991 0.0006 -179.9998 -0.0007 -0.0002 179.9988 -180.0005 0.0004 -0.0002 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 228.02109999999988 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5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.21181 0.79259 0.95851 1.36170 1.35725 0.17391 0.51701 0.54946 0.00976 0.02981 0.02066 1.13222 0.85950 0.94601 0.87938 1.01998 1.15289 1.31442 0.24141 0.34870 0.52117 1.17425 0.81371 0.75576 0.41844 0.93535 0.93064 0.79201 -0.10164 -0.19671 0.20157 1.17425 0.81377 0.75897 0.36925 0.93230 0.93218 0.79359 -0.11823 -0.32404 0.20136 1.17426 0.81386 0.74983 0.36917 0.92086 0.90533 0.80207 -0.11905 -0.02874 0.23589 1.17433 0.81386 0.77287 0.29769 0.78576 0.97036 0.82451 0.00760 -0.00952 0.19582 1.17433 0.81399 0.75135 0.54410 0.92298 0.94245 0.76713 0.16019 0.15391 0.24139 1.17432 0.81396 0.75175 0.54884 0.92306 0.94883 0.76595 0.03177 0.17488 0.25266 1.17432 0.81391 0.75120 0.54532 0.92058 0.94257 0.77434 0.01575 0.21314 0.22542 1.17429 0.81405 0.74576 0.53716 0.93924 0.91618 0.80164 0.19291 0.06880 0.27565 1.17412 0.81429 0.72128 0.72772 0.95100 0.88293 0.92612 0.27800 0.16627 0.20669 1.17435 0.81401 0.75391 0.51429 0.94159 0.92520 0.76830 0.04212 0.04848 0.22287 1.17441 0.81399 0.74303 0.67085 0.79131 0.95441 0.83559 -0.07170 0.07654 0.28111 0.51918 0.23707 0.51962 0.22116 0.51665 0.22691 0.51885 0.25808 0.51240 0.25766 0.51109 0.20625 0.51240 0.25777 0.51698 0.23351 0.49241 0.14712 2.7167 -1.0797 0.0014 2.9233 -84.9252 -73.3332 -89.4581 -8.2933 0.0029 -0.0022 -2.3530 9.2389 -6.8859 -8.2933 0.0029 -0.0022 173.1573 -1.0642 -0.0110 45.7750 -28.8330 0.0008 42.1223 3.8229 -0.0026 -0.0005 -3482.9961 -785.3012 -109.9085 -206.8326 0.0377 -76.8465 -0.0373 0.0463 0.0122 -677.8466 -649.2395 -170.8288 -0.0293 0.0220 -13.3177 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.02109999999988 AuxInfo=1/0/N:11,7,12,8,10,9,5,4,13,3,6,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3/rA:22BrOC3C3C3C3C3C3C3C3CC3C3HHHHHHHHH/rB:;;s3;s3;s2s5;s4;s3;s4;s6s7;s5;s8;s1s9s12;s7;s8;s9;s10;s11;s11;s11;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.414494 0.000000 4.815598 3.719537 0.000000 4.265075 4.245150 1.451832 0.000000 6.257482 2.407065 1.441886 2.511721 0.000000 7.024315 1.409684 2.439070 2.835468 1.404707 0.000000 5.407284 3.735176 2.485879 1.432183 2.878498 2.448939 0.000000 4.240575 4.921614 1.436583 2.472589 2.515133 3.771291 3.781439 0.000000 2.918908 5.678803 2.498984 1.433735 3.818413 4.269139 2.493498 2.837692 0.000000 6.673384 2.466119 2.840487 2.449450 2.482005 1.432495 1.391996 4.276031 3.762638 0.000000 7.169651 2.827630 2.581594 3.910866 1.515795 2.536393 4.394044 2.993137 5.080565 3.868027 0.000000 2.930907 6.171249 2.475027 2.848738 3.796887 4.913879 4.280865 1.396945 2.459387 5.118598 4.389846 0.000000 1.967037 6.471420 2.848757 2.442461 4.290602 5.095266 3.756494 2.435188 1.391111 4.891911 5.251921 1.425926 0.000000 5.463487 4.625585 3.478710 2.189034 3.974061 3.446115 1.095565 4.658600 2.720868 2.162702 5.489562 4.918274 4.104987 0.000000 5.079823 5.064152 2.192964 3.469120 2.748776 4.140497 4.671853 1.094223 3.931756 4.933519 2.622145 2.149543 3.423403 5.623730 0.000000 3.029525 6.296310 3.487237 2.189331 4.697435 4.906083 2.720554 3.932349 1.094657 4.106750 6.051014 3.454729 2.167988 2.487670 5.026402 0.000000 7.570621 2.700086 3.938613 3.448228 3.464443 2.193466 2.163826 5.374332 4.654302 1.098318 4.729620 6.192567 5.872905 2.497444 6.014419 4.814124 0.000000 7.139743 3.592775 2.906171 4.274867 2.177911 3.272115 4.913068 2.981829 5.302565 4.519736 1.106643 4.308332 5.299371 5.989706 2.423044 6.311552 5.408831 0.000000 8.202590 2.320978 3.486027 4.673464 2.161744 2.619898 4.874818 4.073972 5.954653 4.051573 1.099771 5.470246 6.261631 5.947886 3.712928 6.858103 4.714102 1.786707 0.000000 7.139027 3.593486 2.905770 4.274599 2.177913 3.272492 4.913085 2.981044 5.302125 4.520026 1.106631 4.307519 5.298713 5.989730 2.422082 6.311186 5.409267 1.781894 1.786728 0.000000 3.018395 7.087338 3.467698 3.942302 4.683008 5.893141 5.374464 2.169978 3.442077 6.189481 5.024642 1.093671 2.188813 5.992743 2.482596 4.348461 7.270478 4.808939 6.124230 4.808024 0.000000 8.943539 0.988861 4.426412 4.690088 3.243785 1.989098 3.889984 5.724760 6.104870 2.505245 3.812986 6.901406 7.044433 4.606696 5.965809 6.580387 2.311027 4.555102 3.281646 4.555784 7.868160 0.000000 1.8088918 0.2504032 0.2202618 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= 147 147 147 147 147 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 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= 4560 NPrTT= 23076 LenC2= 4371 LenP2D= 15416. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 149 RedAO= T EigKep= 3.39D-04 NBF= 149 NBsUse= 149 1.00D-06 EigRej= -1.00D+00 NBFU= 149 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= 147 147 147 147 147 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -512.288900811421 -512.356493900142 -0.067593088721 -512.492706702056 -0.136212801914 -512.497634845943 -0.004928143886 -512.506062881956 -0.008428036013 -512.506436113614 -0.000373231659 -512.506455475380 -0.000019361766 -512.506462631168 -0.000007155788 -512.506463230176 -0.000000599008 -512.506463292357 -0.000000062181 -512.506463303170 -0.000000010814 -512.506463305353 -0.000000002183 -512.506463305383 -0.000000000030 -512.506463305384 -0.000000000001 -512.506463305 14 5.019428396428e+02 -2.598185389003e+03 8.785050887159e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=64220310. IVT= 86985 IEndB= 86985 NGot= 939524096 MDV= 876991212 LenX= 876991212 LenY= 876968570 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= 11175 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 1.06881550e+00 -4.24777159e-01 5.39154477e-04 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 6 6 1 1 1 1 1 1 1 1 1 -0.026808840 -0.004716400 0.000001589 0.024097662 0.021090512 -0.000011131 0.008696765 0.004972272 -0.000031946 -0.007222840 -0.006695476 -0.000014801 0.032297939 0.013433142 0.000079201 -0.021504597 0.007476029 0.000022897 0.017458047 -0.015805260 -0.000002179 -0.019428198 0.012019912 0.000008979 -0.021573131 -0.005697363 -0.000007095 -0.021735093 -0.026236468 -0.000008799 0.002941863 0.005495554 -0.000096352 0.007452883 0.025635648 -0.000000680 0.016359438 -0.020610141 0.000011127 -0.003656469 -0.004173675 0.000001894 0.004276386 0.003016127 -0.000004642 -0.001031920 -0.004378893 0.000003775 0.005728412 -0.006095090 -0.000003172 -0.003819772 0.006778319 0.003561044 0.004119778 -0.004946874 0.000013231 -0.003829537 0.006797502 -0.003523536 -0.004487259 0.002802244 -0.000001151 0.011668482 -0.010161621 0.000001747 0.032297939 0.011340900 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -512.519274113385 -512.519304152779 -0.000030039394 -512.519300870556 0.000003282223 -512.519311761233 -0.000010890677 -512.519311882434 -0.000000121201 -512.519311907354 -0.000000024921 -512.519311911206 -0.000000003852 -512.519311911475 -0.000000000268 -512.519311911539 -0.000000000065 -512.519311911535 0.000000000005 -512.519311912 10 5.010810097377e+02 -2.573501659451e+03 8.666864205789e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=64220310. IVT= 86985 IEndB= 86985 NGot= 939524096 MDV= 876991212 LenX= 876991212 LenY= 876968570 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= 11175 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 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 -18.800848 -9.974694 -9.961178 -9.927108 -9.926059 -9.922767 -9.921398 -9.921319 -9.920399 -9.919219 -9.916125 -9.890986 -0.978346 -0.809941 -0.774324 -0.734594 -0.723208 -0.681598 -0.663808 -0.625600 -0.580874 -0.565695 -0.533131 -0.507437 -0.463220 -0.459144 -0.432995 -0.401566 -0.393169 -0.387773 -0.387433 -0.377596 -0.356102 -0.350924 -0.341202 -0.339907 -0.321963 -0.310990 -0.297177 -0.294689 -0.268653 -0.252807 -0.238776 -0.219888 -0.189034 -0.079315 -0.046383 -0.045055 -0.016067 0.024077 0.038414 0.044280 0.058681 0.059107 0.079553 0.105939 0.113310 0.124961 0.126677 0.142509 0.148525 0.160482 0.162174 0.177808 0.182129 0.195248 0.207611 0.213824 0.235625 0.246313 0.260006 0.268790 0.276478 0.276509 0.300768 0.310865 0.320445 0.322604 0.327201 0.342850 0.356706 0.364629 0.364820 0.368023 0.371705 0.382388 0.386596 0.397029 0.400556 0.406571 0.411143 0.429288 0.429961 0.435464 0.446071 0.451674 0.477241 0.503551 0.504528 0.511440 0.524965 0.559469 0.570644 0.582703 0.610030 0.624143 0.656772 0.679859 0.682260 0.711398 0.723783 0.765054 0.806342 0.830711 0.850231 0.865244 0.904886 0.934467 0.943074 0.975815 0.985925 0.997359 1.006649 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1.470918 1.798550 1.390851 1.615309 1.810690 1.811391 2.262394 1.521940 2.297045 1.486875 2.230536 2.002091 1.287332 1.802576 1.255249 2.169505 1.538900 2.009235 2.321236 2.781170 1.580123 2.191241 2.308669 2.774904 3.181885 2.305060 2.790211 2.594550 2.521106 2.238583 2.026349 2.244779 2.181159 3.094875 2.799205 3.047289 2.959448 2.873099 2.915728 2.966229 2.662113 3.034479 2.535947 2.901138 2.662235 2.652930 2.891835 3.067278 2.902808 2.734304 2.738832 2.835860 2.849089 5.061839 3.383362 57.405959 57.403345 57.397567 57.401751 57.412746 57.396945 57.403326 57.402621 57.395251 57.390586 57.379772 105.845791 5.010810097377D+02 PT569.200S 2017-04-29T23:32:37.000+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 C C H H H H H H H H H 0.017521 -0.415697 0.276613 0.466613 0.176510 0.166721 -0.471818 -0.386042 -0.376562 -0.465692 -0.848412 -0.205121 -0.269543 0.243748 0.259222 0.256448 0.223066 0.229947 0.282661 0.229832 0.249514 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-0.01761 0.00007 0.00102 0.41329 0.24089 0.17557 -0.00030 0.03180 -0.06298 0.14093 0.05546 0.44634 0.23409 -0.00018 -0.20315 -0.74950 -0.67556 0.17188 -0.00003 -0.18494 -0.14930 0.53191 -0.00300 -0.00011 -0.06325 0.00010 -0.11116 0.04744 0.03274 0.32801 0.14658 0.00066 0.15144 0.00006 -0.05453 0.13243 -0.22984 0.26363 0.00014 0.27215 0.00046 -0.15661 -0.19559 -0.00022 0.22412 0.00013 0.05149 0.00017 0.22989 0.16368 -0.16932 0.00014 0.00160 0.16033 0.09918 0.10108 0.04860 0.28835 0.00037 -0.73724 0.54074 -0.02784 -0.32265 0.28139 -1.67925 0.02696 -0.49294 -0.07361 -0.59697 0.27057 -0.43791 -0.10626 -0.42792 -0.00113 -0.52619 -0.14693 -0.23250 0.63127 0.27003 -0.05837 -0.08139 -0.05058 -0.07171 -0.11305 0.30485 -0.08861 -0.00464 -0.02718 -0.01806 -0.01400 -0.04656 -0.02778 -0.04464 0.02087 -0.04910 -0.02419 0.02766 -0.00982 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.21380 0.78382 0.94511 1.35880 1.35614 0.19020 0.53243 0.56106 0.00944 0.02983 0.02222 1.13230 0.85945 0.94728 0.89772 0.99602 1.14334 1.31634 0.25332 0.36400 0.53195 1.17435 0.81379 0.75071 0.49235 0.91686 0.91032 0.77917 -0.10234 -0.20944 0.21115 1.17434 0.81384 0.75445 0.43610 0.91365 0.91406 0.78405 -0.11278 -0.30896 0.21071 1.17433 0.81391 0.74945 0.40271 0.90438 0.89907 0.79287 -0.09763 -0.05206 0.23659 1.17445 0.81390 0.77002 0.36675 0.75841 0.95398 0.81759 0.00564 -0.01139 0.20849 1.17437 0.81402 0.75203 0.55224 0.91875 0.93441 0.76316 0.14447 0.14593 0.24422 1.17436 0.81399 0.75203 0.56034 0.91639 0.93940 0.76088 0.03622 0.16959 0.25575 1.17435 0.81395 0.75163 0.55422 0.90823 0.94222 0.77377 0.02373 0.20027 0.23068 1.17434 0.81410 0.74543 0.54282 0.93386 0.90085 0.79633 0.15945 0.07428 0.27376 1.17416 0.81431 0.72013 0.73569 0.94821 0.87107 0.92085 0.27309 0.16394 0.20794 1.17439 0.81406 0.75434 0.53043 0.93603 0.91199 0.76639 0.03831 0.05632 0.22802 1.17452 0.81400 0.74562 0.67690 0.75766 0.94188 0.82730 -0.02363 0.04018 0.27335 0.51523 0.24253 0.51637 0.23121 0.51259 0.22870 0.51319 0.26788 0.50768 0.26264 0.50767 0.21161 0.50769 0.26266 0.51279 0.23827 0.48404 0.15660 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 C C H H H H H H H H H -0.002851 -0.441723 0.263077 0.420550 0.176390 0.142165 -0.443605 -0.378958 -0.373039 -0.415219 -0.829385 -0.210277 -0.227775 0.242242 0.252419 0.258703 0.218938 0.229680 0.280721 0.229650 0.248935 0.359362 0.00000 1.16165399e+00 -4.06720940e-01 2.34664639e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.9526 -1.0338 0.0001 3.1284 -85.8882 -72.7496 -90.3083 -8.3287 -0.0009 0.0008 -2.9061 10.2324 -7.3263 -8.3287 -0.0009 0.0008 188.6118 0.1168 -0.0258 47.2438 -28.3393 -0.0118 43.9373 4.2804 -0.0063 -0.0031 -3620.5003 -808.8834 -111.8173 -226.5027 -0.1299 -84.2456 -0.0270 -0.1180 -0.0297 -706.1252 -678.3255 -177.2397 -0.0197 -0.0319 -16.4006 0 -512.5193119 8.658E-9 2.107E-4 -2.1606485,7.6075593,-5.4469108,-6.1922192,-0.0006402,0.0005578 C01 [X(C11H9Br1O1)] 1.161654 -0.4067209 0.0000235 @ 0.000010388 0.000041590 -0.000000173 0.000680813 0.000006822 -0.000002353 -0.000456053 -0.000491961 0.000001047 0.000740979 0.000472292 -0.000001618 -0.000190978 0.000059354 -0.000000791 -0.000720588 -0.000183199 0.000004181 -0.000315268 -0.000152969 0.000003624 0.000296299 0.000237176 -0.000001573 -0.000139923 -0.000145464 0.000000017 0.000424175 0.000144541 -0.000002121 -0.000064202 -0.000104404 0.000004288 -0.000028669 0.000009380 0.000000343 -0.000080420 -0.000044006 0.000000503 0.000015464 0.000036990 -0.000000810 -0.000018661 -0.000030095 0.000000072 0.000029247 0.000039556 -0.000000277 -0.000105014 0.000021522 -0.000000867 0.000100950 -0.000030643 0.000022674 -0.000097471 0.000116111 0.000000136 0.000101871 -0.000029140 -0.000026712 0.000016496 -0.000071687 0.000000176 -0.000199437 0.000098236 0.000000232 228.02109999999988 AuxInfo=1/0/N:11,7,12,8,10,9,5,4,13,3,6,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3/rA:22BrOC3C3C3C3C3C3C3C3CC3C3HHHHHHHHH/rB:;;s3;s3;s2s5;s4;s3;s4;s6s7;s5;s8;s1s9s12;s7;s8;s9;s10;s11;s11;s11;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000027977 EM64L-G09RevD.01 29-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C11H9BrO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 228.02109999999988 0 1 AuxInfo=1/0/N:11,7,12,8,10,9,5,4,13,3,6,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3/rA:22BrOC3C3C3C3C3C3C3C3CC3C3HHHHHHHHH/rB:;;s3;s3;s2s5;s4;s3;s4;s6s7;s5;s8;s1s9s12;s7;s8;s9;s10;s11;s11;s11;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12706.inp" -scrdir="/scratch/" chk=000027977-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000027977 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 12 12 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000724 0.000206 0.003602 0.001008 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -2.630826e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 693.2149484363 149 343 149 45 45 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 0 228.02109999999988 AuxInfo=1/0/N:11,7,12,8,10,9,5,4,13,3,6,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3/rA:22BrOC3C3C3C3C3C3C3C3CC3C3HHHHHHHHH/rB:;;s3;s3;s2s5;s4;s3;s4;s6s7;s5;s8;s1s9s12;s7;s8;s9;s10;s11;s11;s11;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.414494 0.000000 4.815597 3.719538 0.000000 4.265075 4.245149 1.451832 0.000000 6.257482 2.407065 1.441886 2.511720 0.000000 7.024315 1.409684 2.439071 2.835468 1.404707 0.000000 5.407284 3.735175 2.485880 1.432183 2.878499 2.448939 0.000000 4.240575 4.921614 1.436583 2.472589 2.515133 3.771291 3.781439 0.000000 2.918908 5.678803 2.498984 1.433735 3.818413 4.269139 2.493498 2.837692 0.000000 6.673385 2.466118 2.840487 2.449450 2.482005 1.432495 1.391996 4.276031 3.762638 0.000000 7.169651 2.827631 2.581594 3.910865 1.515794 2.536393 4.394043 2.993137 5.080565 3.868027 0.000000 2.930906 6.171250 2.475027 2.848738 3.796887 4.913880 4.280866 1.396945 2.459386 5.118599 4.389846 0.000000 1.967037 6.471420 2.848756 2.442461 4.290602 5.095266 3.756494 2.435188 1.391111 4.891911 5.251920 1.425926 0.000000 5.463487 4.625584 3.478709 2.189034 3.974061 3.446115 1.095565 4.658600 2.720868 2.162702 5.489561 4.918274 4.104987 0.000000 5.079822 5.064153 2.192963 3.469119 2.748776 4.140497 4.671853 1.094222 3.931755 4.933519 2.622144 2.149543 3.423402 5.623729 0.000000 3.029525 6.296310 3.487237 2.189332 4.697435 4.906084 2.720554 3.932348 1.094656 4.106750 6.051014 3.454729 2.167987 2.487671 5.026401 0.000000 7.570621 2.700086 3.938613 3.448228 3.464443 2.193467 2.163825 5.374332 4.654302 1.098318 4.729620 6.192567 5.872904 2.497443 6.014419 4.814124 0.000000 7.139743 3.592775 2.906171 4.274867 2.177911 3.272114 4.913068 2.981829 5.302565 4.519735 1.106643 4.308333 5.299371 5.989705 2.423045 6.311552 5.408831 0.000000 8.202590 2.320978 3.486027 4.673463 2.161744 2.619897 4.874817 4.073972 5.954652 4.051572 1.099771 5.470246 6.261630 5.947885 3.712928 6.858102 4.714101 1.786706 0.000000 7.139027 3.593487 2.905770 4.274598 2.177913 3.272492 4.913085 2.981044 5.302125 4.520026 1.106630 4.307520 5.298712 5.989730 2.422082 6.311186 5.409267 1.781893 1.786728 0.000000 3.018395 7.087338 3.467698 3.942301 4.683008 5.893141 5.374464 2.169978 3.442077 6.189481 5.024642 1.093671 2.188813 5.992743 2.482596 4.348460 7.270478 4.808939 6.124229 4.808024 0.000000 8.943539 0.988861 4.426413 4.690088 3.243785 1.989098 3.889983 5.724760 6.104870 2.505244 3.812986 6.901406 7.044433 4.606695 5.965809 6.580387 2.311027 4.555102 3.281647 4.555784 7.868160 0.000000 C11H9BrO 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 0 228.02109999999988 AuxInfo=1/0/N:11,7,12,8,10,9,5,4,13,3,6,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3/rA:22BrOC3C3C3C3C3C3C3C3CC3C3HHHHHHHHH/rB:;;s3;s3;s2s5;s4;s3;s4;s6s7;s5;s8;s1s9s12;s7;s8;s9;s10;s11;s11;s11;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.8088921 0.2504032 0.2202618 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= 4560 NPrTT= 23076 LenC2= 4371 LenP2D= 15416. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 149 RedAO= T EigKep= 3.39D-04 NBF= 149 NBsUse= 149 1.00D-06 EigRej= -1.00D+00 NBFU= 149 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= 147 147 147 147 147 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -512.321703398921 -512.379189397836 -0.057485998915 -512.505860281244 -0.126670883409 -512.511210320171 -0.005350038927 -512.518839255905 -0.007628935734 -512.519282009284 -0.000442753379 -512.519309516682 -0.000027507398 -512.519313710522 -0.000004193841 -512.519314324234 -0.000000613712 -512.519314375207 -0.000000050974 -512.519314383350 -0.000000008143 -512.519314384306 -0.000000000955 -512.519314384379 -0.000000000073 -512.519314384380 -0.000000000001 -512.519314384 14 5.010810854791e+02 -2.573502033497e+03 8.666866851970e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=64220554. IVT= 87229 IEndB= 87229 NGot= 939524096 MDV= 876990968 LenX= 876990968 LenY= 876968326 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= 11175 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= 939523723 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=64140071. 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= 11175 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= 6.78D-15 1.45D-09 XBig12= 6.22D+02 1.63D+01. AX will form 68 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 6.78D-15 1.45D-09 XBig12= 1.16D+02 1.62D+00. 66 vectors produced by pass 2 Test12= 6.78D-15 1.45D-09 XBig12= 1.17D+00 2.87D-01. 66 vectors produced by pass 3 Test12= 6.78D-15 1.45D-09 XBig12= 1.25D-03 6.31D-03. 50 vectors produced by pass 4 Test12= 6.78D-15 1.45D-09 XBig12= 2.10D-07 7.72D-05. 12 vectors produced by pass 5 Test12= 6.78D-15 1.45D-09 XBig12= 1.72D-11 6.39D-07. 2 vectors produced by pass 6 Test12= 6.78D-15 1.45D-09 XBig12= 2.47D-15 4.77D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 330 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 145.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 239.039 -10.552 140.901 0.012 0.004 55.538 465.183 -34.464 304.440 0.028 0.017 83.115 (Enter /mnt/data/applications/G09/g09/l716.exe) PT944.700S 2017-04-29T23:36:52.000+02:00 -18.80084 -9.97469 -9.96118 -9.92710 -9.92606 -9.92276 -9.92139 -9.92131 -9.92039 -9.91921 -9.91612 -9.89098 -0.97834 -0.80994 -0.77432 -0.73459 -0.72321 -0.68159 -0.66381 -0.62560 -0.58087 -0.56569 -0.53313 -0.50743 -0.46322 -0.45914 -0.43299 -0.40156 -0.39316 -0.38777 -0.38743 -0.37759 -0.35610 -0.35092 -0.34120 -0.33990 -0.32196 -0.31099 -0.29717 -0.29469 -0.26865 -0.25280 -0.23877 -0.21989 -0.18903 -0.07931 -0.04638 -0.04505 -0.01606 0.02408 0.03842 0.04428 0.05870 0.05913 0.07956 0.10594 0.11332 0.12497 0.12668 0.14253 0.14853 0.16048 0.16218 0.17781 0.18215 0.19525 0.20763 0.21384 0.23564 0.24636 0.26001 0.26883 0.27647 0.27657 0.30084 0.31090 0.32047 0.32263 0.32720 0.34285 0.35672 0.36462 0.36482 0.36803 0.37173 0.38239 0.38662 0.39705 0.40057 0.40659 0.41115 0.42929 0.42999 0.43548 0.44606 0.45167 0.47724 0.50356 0.50452 0.51142 0.52497 0.55947 0.57065 0.58271 0.61003 0.62414 0.65677 0.67985 0.68226 0.71140 0.72377 0.76506 0.80631 0.83070 0.85021 0.86526 0.90489 0.93446 0.94312 0.97580 0.98593 0.99739 1.00667 1.03608 1.07292 1.10371 1.14997 1.16154 1.18370 1.20983 1.24614 1.29492 1.36145 1.39484 1.43109 1.71103 7.56433 22.25388 22.44986 22.55831 22.56178 22.59362 22.63022 22.67859 22.69448 22.72640 22.75859 22.79431 41.51113 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 C C H H H H H H H H H -0.002848 -0.441753 0.262911 0.420493 0.176587 0.142165 -0.443552 -0.378953 -0.372909 -0.415217 -0.829395 -0.210283 -0.227834 0.242233 0.252414 0.258673 0.218951 0.229673 0.280702 0.229644 0.248937 0.359360 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Br O C C C C C C C C C C C -0.002848 -0.082393 0.262911 0.420493 0.176587 0.142165 -0.201319 -0.126539 -0.114235 -0.196265 -0.089376 0.038654 -0.227834 0.00000 1.13666637e+00 -4.72046243e-01 2.36798574e-05 2.39039044e+02 -1.05517060e+01 1.40900845e+02 1.15253937e-02 3.54253160e-03 5.55380430e+01 -6.7989 0.0000 0.0003 0.0006 6.4121 8.0552 62.7070 117.8374 147.0768 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 62.6991 117.8269 147.0767 162.3180 182.7996 223.8879 236.3246 321.3892 328.2801 330.9342 351.2176 416.3107 462.8975 483.8280 520.3159 522.1959 560.0943 589.3371 657.2923 685.2997 746.8758 770.8674 796.4604 824.6478 861.0128 879.0048 889.9431 944.4135 967.6136 1040.1763 1049.3029 1054.3538 1074.9166 1156.1243 1166.2937 1218.6794 1227.7735 1248.9647 1272.1928 1342.4130 1383.6464 1396.7599 1423.8640 1424.0335 1464.8099 1477.0503 1484.7262 1501.2307 1587.1871 1597.9615 1633.9172 2978.1803 3048.7913 3110.4197 3119.0258 3146.6482 3150.3660 3151.9521 3174.2133 3587.4577 7.8791 3.2119 7.3150 1.0836 4.6145 10.5755 3.6610 3.4093 1.1154 4.9539 5.6923 3.0967 5.3760 5.7588 5.5081 3.0372 3.5427 5.2206 3.5686 6.1922 6.9296 2.4994 1.4660 1.7112 3.7865 3.5423 1.4761 1.4081 1.3307 1.5050 1.8465 3.3767 2.1598 1.3838 1.1886 1.5573 1.8218 2.8168 1.7259 2.4666 3.6215 1.2565 8.1876 2.9639 2.3964 1.1944 1.0465 4.4240 7.6004 6.0655 6.5937 1.0396 1.0973 1.0880 1.0959 1.0963 1.0883 1.0915 1.0969 1.0661 0.0182 0.0263 0.0932 0.0168 0.0908 0.3123 0.1205 0.2075 0.0708 0.3197 0.4137 0.3162 0.6787 0.7943 0.8786 0.4880 0.6548 1.0683 0.9084 1.7134 2.2775 0.8751 0.5479 0.6856 1.6539 1.6126 0.6888 0.7400 0.7341 0.9594 1.1978 2.2116 1.4704 1.0897 0.9526 1.3627 1.6181 2.5888 1.6457 2.6189 4.0850 1.4443 9.7802 3.5412 3.0295 1.5352 1.3592 5.8744 11.2809 9.1254 10.3714 5.4326 6.0094 6.2019 6.2814 6.3955 6.3640 6.3888 6.5119 8.0841 0.0563 0.0663 0.2642 0.0092 1.3827 1.0606 14.4603 0.5620 132.2546 13.0718 2.9210 6.1264 9.1004 13.0901 0.5794 5.1616 0.2954 0.2875 12.8609 2.8984 0.6947 0.0132 33.1147 48.2832 26.6438 95.2045 22.8424 5.6388 0.7320 1.7771 111.7638 12.5411 50.4957 31.1100 36.4724 10.0195 7.3969 193.7454 6.4152 3.5911 17.5079 21.3656 0.4669 7.3627 2.9722 11.9780 16.3539 81.0293 16.8885 50.9010 28.6094 26.0389 20.7224 13.2167 5.6572 13.3292 5.7826 2.3057 8.6766 56.4302 35 8 6 6 6 6 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