Gaussian 09 GINC-KIMIK2072 CBGUSER 000264824 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 240.03179999999986 0 1 AuxInfo=1/0/N:12,13,9,10,8,14,6,7,4,5,11,3,1,2/E:(1,2)(3,4)(7,8)(9,10)/CRV:5.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1/rA:29BrO1C3C3C3C3C3C3CCC3CCCHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s4;s5;s2s3;s6;s7;s1s11;s8;s9;s9;s9;s10;s10;s10;s12;s12;s12;s13;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21173.inp" -scrdir="/scratch/" chk=000264824.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000264824 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 79 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 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 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 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 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 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 R24 R25 R26 R27 R28 R29 1 2 3 3 3 4 4 5 5 6 6 7 7 8 9 9 9 10 10 10 11 12 12 12 13 13 13 14 14 14 11 4 5 11 6 9 7 10 8 12 8 13 15 16 17 18 19 20 21 14 22 23 24 25 26 27 28 29 1.9468 1.2072 1.4078 1.4048 1.4949 1.4088 1.4964 1.4135 1.4938 1.4018 1.4957 1.3982 1.4955 1.0902 1.1013 1.0974 1.099 1.1003 1.0994 1.1002 1.5234 1.0989 1.0979 1.0997 1.0994 1.0999 1.0975 1.1045 1.1065 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 4 4 5 3 3 6 3 3 7 4 4 8 5 5 8 6 6 7 4 4 4 16 16 17 5 5 5 19 19 20 2 2 3 6 6 6 22 22 23 7 7 7 25 25 26 1 1 1 11 11 28 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 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 5 11 11 6 9 9 7 10 10 8 12 12 8 13 13 7 15 15 16 17 18 17 18 18 19 20 21 20 21 21 3 14 14 22 23 24 23 24 24 25 26 27 26 27 27 11 28 29 28 29 29 121.6506 118.919 119.4297 118.9862 120.8294 120.1839 118.795 121.0183 120.1852 119.4402 121.1689 119.3909 119.5567 120.9248 119.5184 121.5133 119.1776 119.3082 111.2637 113.6223 111.1447 105.4817 106.9843 107.966 113.3463 111.7489 110.9412 105.8585 107.104 107.4918 124.3807 120.4484 115.1594 111.4914 112.5236 111.16 106.922 107.5611 106.8986 111.3672 111.1481 112.6193 107.431 106.999 106.9933 109.5864 107.746 107.6761 112.1782 110.9271 108.5735 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D53 D54 D55 D56 D57 D58 5 5 11 11 4 4 11 11 4 4 5 5 3 3 9 9 3 3 3 6 6 6 3 3 10 10 3 3 3 7 7 7 4 4 12 12 4 4 4 8 8 8 5 5 13 13 5 5 5 8 8 8 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 4 4 4 4 5 5 5 5 11 11 11 11 6 6 6 6 9 9 9 9 9 9 7 7 7 7 10 10 10 10 10 10 8 8 8 8 12 12 12 12 12 12 8 8 8 8 13 13 13 13 13 13 14 14 14 14 14 14 6 9 6 9 7 10 7 10 2 14 2 14 8 12 8 12 16 17 18 16 17 18 8 13 8 13 19 20 21 19 20 21 7 15 7 15 22 23 24 22 23 24 6 15 6 15 25 26 27 25 26 27 1 28 29 1 28 29 -2.6343 177.0926 177.6815 -2.5917 2.8145 -177.6259 -177.5028 2.0568 101.8932 -76.8724 -77.7982 103.4363 0.8678 -179.1561 -178.8609 1.1152 -136.819 -17.949 104.0645 42.9047 161.7747 -76.2119 -1.2362 178.7902 179.2004 -0.7732 17.6547 137.1684 -102.8872 -162.7918 -43.2781 76.6663 0.6576 -179.6765 -179.3189 0.3469 55.2087 175.3365 -64.799 -124.8152 -4.6873 115.1772 -0.4709 179.8636 179.503 -0.1624 -55.3777 64.3737 -175.5832 124.6487 -115.5999 4.4432 98.7586 -141.6103 -19.9993 -82.4232 37.2079 158.8189 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 148 174 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 29 29 29 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= 6441 NPrTT= 31950 LenC2= 6168 LenP2D= 21021. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 171 RedAO= T EigKep= 3.00D-04 NBF= 171 NBsUse= 171 1.00D-06 EigRej= -1.00D+00 NBFU= 171 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00040 0.00194 0.00531 0.00814 0.00830 0.00986 0.01512 0.01518 0.01531 0.01741 0.01941 0.02055 0.02085 0.02226 0.02556 0.04205 0.06314 0.07031 0.07033 0.07123 0.07161 0.07196 0.07204 0.07293 0.07399 0.07542 0.13419 0.15130 0.15872 0.15998 0.16000 0.16000 0.16001 0.16003 0.16005 0.16008 0.16015 0.16042 0.16060 0.16110 0.16390 0.17068 0.21775 0.23169 0.23472 0.24578 0.24999 0.25035 0.25045 0.25144 0.25445 0.29504 0.29933 0.32521 0.32663 0.32855 0.32910 0.33014 0.33282 0.33372 0.33552 0.33669 0.33675 0.33716 0.33744 0.33775 0.33799 0.33821 0.33921 0.33950 0.34318 0.34736 0.35210 0.37396 0.41121 0.43315 0.45332 0.45520 0.47721 0.53160 0.88556 RFO step: Lambda=-2.97877066D-08. 1 2 0.00103040 0.00000090 0.00000084 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 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 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 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 D53 D54 D55 D56 D57 D58 3.84840 2.38627 2.70054 2.70118 2.84975 2.68870 2.87948 2.69542 2.87093 2.67212 2.87037 2.66916 2.86873 2.07367 2.08838 2.08388 2.09480 2.07596 2.09200 2.09116 2.89943 2.09066 2.08448 2.09344 2.09205 2.09156 2.08449 2.07430 2.07756 2.12602 2.08018 2.07697 2.07663 2.12805 2.07730 2.06651 2.14255 2.07379 2.07437 2.11654 2.09220 2.08205 2.10919 2.09195 2.13966 2.07182 2.07160 1.92849 1.96827 1.95453 1.85999 1.85708 1.88966 1.97491 1.92884 1.93394 1.87014 1.88695 1.86452 2.15068 2.07405 2.05741 1.95432 1.93570 1.95020 1.88056 1.86328 1.87575 1.94914 1.94956 1.93849 1.85953 1.88122 1.88209 1.88703 1.82006 1.83814 1.99493 1.93871 1.97188 -0.04153 3.04689 3.09422 -0.10055 0.05105 -3.11840 -3.08471 0.02902 2.10862 -1.08267 -1.03865 2.05325 0.00388 3.13147 -3.08610 0.04149 -2.32701 -0.24743 1.88925 0.76139 2.84097 -1.30553 -0.02306 3.11731 -3.13791 0.00246 -0.02582 2.07141 -2.14844 3.08780 -1.09816 0.96518 0.02370 -3.13347 -3.10409 0.02193 0.95056 3.05193 -1.13878 -2.20518 -0.10380 1.98867 -0.01390 -3.13992 3.12891 0.00289 -1.06067 1.01989 3.12189 2.07969 -2.12293 -0.02093 1.71300 -2.55207 -0.29567 -1.38114 0.63698 2.89338 0.00000 0.00000 0.00001 0.00002 -0.00002 0.00000 0.00001 0.00003 -0.00002 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00003 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00004 0.00003 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00003 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00012 -0.00003 0.00001 0.00008 -0.00009 -0.00003 0.00000 0.00006 -0.00006 0.00004 -0.00005 0.00002 -0.00005 0.00000 0.00001 0.00004 0.00003 0.00005 0.00004 0.00002 0.00013 0.00003 0.00003 0.00002 0.00006 -0.00001 0.00003 0.00003 0.00006 -0.00008 0.00020 -0.00013 0.00009 -0.00017 0.00008 0.00001 0.00003 -0.00005 -0.00002 -0.00002 0.00003 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00002 0.00013 -0.00007 0.00004 -0.00002 -0.00005 -0.00004 0.00003 0.00014 0.00005 -0.00012 -0.00007 -0.00004 0.00002 -0.00015 0.00013 0.00000 0.00003 0.00013 -0.00007 -0.00004 -0.00005 -0.00003 0.00011 0.00006 -0.00007 -0.00005 -0.00003 0.00007 -0.00003 0.00005 0.00025 -0.00006 -0.00028 0.00023 0.00035 0.00021 0.00033 -0.00023 -0.00039 -0.00022 -0.00037 0.00023 0.00018 0.00021 0.00016 -0.00002 0.00007 -0.00013 -0.00004 -0.00133 -0.00130 -0.00138 -0.00120 -0.00118 -0.00125 0.00003 -0.00002 0.00018 0.00012 -0.00023 -0.00026 -0.00020 -0.00038 -0.00042 -0.00035 -0.00018 -0.00008 -0.00027 -0.00017 0.00041 0.00034 0.00038 0.00050 0.00044 0.00047 0.00017 0.00008 0.00023 0.00013 -0.00124 -0.00127 -0.00119 -0.00129 -0.00132 -0.00124 0.00016 0.00031 0.00009 0.00020 0.00036 0.00014 0.00007 0.00003 0.00003 0.00000 -0.00006 0.00000 0.00004 0.00000 -0.00004 0.00000 0.00002 -0.00003 0.00000 0.00000 -0.00004 -0.00001 0.00001 -0.00004 -0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00003 -0.00004 0.00003 0.00000 -0.00003 -0.00002 -0.00003 0.00007 -0.00002 0.00005 -0.00003 -0.00001 0.00007 -0.00005 -0.00001 0.00001 -0.00001 0.00004 -0.00003 -0.00001 0.00003 -0.00006 0.00000 0.00007 0.00000 -0.00003 0.00008 -0.00001 -0.00008 -0.00002 0.00006 -0.00005 -0.00005 0.00004 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00001 -0.00002 0.00001 -0.00001 0.00003 -0.00015 0.00012 0.00007 -0.00007 -0.00005 0.00009 0.00000 0.00030 0.00006 0.00035 0.00000 -0.00013 -0.00006 -0.00018 0.00032 0.00032 0.00037 0.00037 -0.00004 0.00008 -0.00033 -0.00021 -0.00115 -0.00109 -0.00117 -0.00085 -0.00079 -0.00087 0.00004 -0.00021 0.00016 -0.00008 -0.00042 -0.00040 -0.00051 -0.00055 -0.00053 -0.00064 0.00008 0.00002 -0.00004 -0.00010 -0.00026 -0.00025 -0.00027 -0.00014 -0.00013 -0.00015 -0.00008 -0.00002 0.00017 0.00023 -0.00021 -0.00020 -0.00018 -0.00046 -0.00045 -0.00043 -0.00062 -0.00061 -0.00059 -0.00062 -0.00061 -0.00059 -0.00004 -0.00001 0.00004 0.00008 -0.00015 -0.00003 0.00004 0.00007 -0.00010 0.00003 -0.00004 -0.00002 -0.00005 0.00000 -0.00004 0.00003 0.00004 0.00001 0.00003 0.00004 0.00012 0.00002 0.00002 0.00001 0.00006 0.00000 0.00001 0.00000 0.00002 -0.00005 0.00021 -0.00016 0.00007 -0.00020 0.00015 -0.00001 0.00008 -0.00008 -0.00003 0.00005 -0.00002 0.00001 0.00000 -0.00001 0.00002 -0.00003 0.00000 0.00016 -0.00013 0.00004 0.00005 -0.00005 -0.00007 0.00012 0.00013 -0.00003 -0.00014 0.00000 -0.00009 -0.00003 -0.00011 0.00014 0.00000 0.00002 0.00012 -0.00006 -0.00003 -0.00006 -0.00003 0.00011 0.00004 -0.00006 -0.00007 0.00000 -0.00008 0.00009 0.00012 0.00018 -0.00011 -0.00019 0.00023 0.00065 0.00027 0.00069 -0.00024 -0.00052 -0.00027 -0.00056 0.00055 0.00049 0.00058 0.00052 -0.00007 0.00015 -0.00046 -0.00024 -0.00248 -0.00239 -0.00254 -0.00206 -0.00197 -0.00212 0.00007 -0.00023 0.00034 0.00004 -0.00065 -0.00066 -0.00071 -0.00093 -0.00094 -0.00099 -0.00009 -0.00006 -0.00031 -0.00028 0.00015 0.00009 0.00010 0.00037 0.00031 0.00032 0.00009 0.00006 0.00039 0.00036 -0.00144 -0.00147 -0.00137 -0.00175 -0.00177 -0.00167 -0.00046 -0.00030 -0.00050 -0.00041 -0.00025 -0.00045 3.84836 2.38627 2.70058 2.70126 2.84960 2.68867 2.87952 2.69549 2.87084 2.67215 2.87033 2.66914 2.86868 2.07367 2.08834 2.08391 2.09484 2.07597 2.09202 2.09119 2.89954 2.09068 2.08450 2.09345 2.09211 2.09156 2.08450 2.07430 2.07758 2.12597 2.08039 2.07681 2.07670 2.12785 2.07745 2.06650 2.14264 2.07371 2.07434 2.11659 2.09218 2.08206 2.10918 2.09194 2.13968 2.07179 2.07161 1.92865 1.96815 1.95457 1.86004 1.85703 1.88959 1.97502 1.92897 1.93392 1.86999 1.88694 1.86442 2.15066 2.07394 2.05755 1.95432 1.93572 1.95032 1.88051 1.86325 1.87569 1.94911 1.94966 1.93854 1.85947 1.88116 1.88208 1.88695 1.82016 1.83826 1.99511 1.93860 1.97169 -0.04130 3.04754 3.09449 -0.09986 0.05081 -3.11893 -3.08498 0.02846 2.10917 -1.08218 -1.03807 2.05377 0.00382 3.13163 -3.08657 0.04124 -2.32948 -0.24982 1.88671 0.75934 2.83900 -1.30766 -0.02298 3.11708 -3.13757 0.00250 -0.02647 2.07075 -2.14915 3.08687 -1.09910 0.96419 0.02361 -3.13352 -3.10440 0.02165 0.95070 3.05202 -1.13868 -2.20481 -0.10350 1.98899 -0.01381 -3.13986 3.12930 0.00325 -1.06212 1.01842 3.12052 2.07794 -2.12471 -0.02261 1.71254 -2.55237 -0.29617 -1.38155 0.63673 2.89293 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000042 0.000009 0.005154 0.001030 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.155559e-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 R23 R24 R25 R26 R27 R28 R29 1 2 3 3 3 4 4 5 5 6 6 7 7 8 9 9 9 10 10 10 11 12 12 12 13 13 13 14 14 14 11 4 5 11 6 9 7 10 8 12 8 13 15 16 17 18 19 20 21 14 22 23 24 25 26 27 28 29 2.0365 1.2628 1.4291 1.4294 1.508 1.4228 1.5238 1.4264 1.5192 1.414 1.5189 1.4125 1.5181 1.0973 1.1051 1.1027 1.1085 1.0986 1.107 1.1066 1.5343 1.1063 1.1031 1.1078 1.1071 1.1068 1.1031 1.0977 1.0994 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 4 4 5 3 3 6 3 3 7 4 4 8 5 5 8 6 6 7 4 4 4 16 16 17 5 5 5 19 19 20 2 2 3 6 6 6 22 22 23 7 7 7 25 25 26 1 1 1 11 11 28 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 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 5 11 11 6 9 9 7 10 10 8 12 12 8 13 13 7 15 15 16 17 18 17 18 18 19 20 21 20 21 21 3 14 14 22 23 24 23 24 24 25 26 27 26 27 27 11 28 29 28 29 29 121.8122 119.1856 119.0014 118.9822 121.9284 119.0206 118.4025 122.7593 118.8194 118.8524 121.2687 119.874 119.2927 120.8475 119.8598 122.5935 118.7064 118.6942 110.4945 112.7736 111.9864 106.5697 106.4028 108.2697 113.1538 110.5142 110.8068 107.1509 108.114 106.8289 123.2251 118.8343 117.8809 111.9745 110.9076 111.7384 107.7483 106.7581 107.4724 111.6775 111.7015 111.0674 106.5431 107.7862 107.8356 108.1191 104.282 105.3174 114.3008 111.0797 112.9803 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 5 5 11 11 4 4 11 11 4 4 5 5 3 3 9 9 3 3 3 6 6 6 3 3 10 10 3 3 3 7 7 7 4 4 12 12 4 4 4 8 8 8 5 5 13 13 5 5 5 8 8 8 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 11 11 11 11 11 4 4 4 4 5 5 5 5 11 11 11 11 6 6 6 6 9 9 9 9 9 9 7 7 7 7 10 10 10 10 10 10 8 8 8 8 12 12 12 12 12 12 8 8 8 8 13 13 13 13 13 13 14 14 14 14 14 6 9 6 9 7 10 7 10 2 14 2 14 8 12 8 12 16 17 18 16 17 18 8 13 8 13 19 20 21 19 20 21 7 15 7 15 22 23 24 22 23 24 6 15 6 15 25 26 27 25 26 27 1 28 29 1 28 -2.3796 174.5738 177.2858 -5.7609 2.9249 -178.6714 -176.741 1.6627 120.8149 -62.0325 -59.5102 117.6423 0.2224 179.4202 -176.8207 2.3771 -133.3276 -14.1767 108.2462 43.6246 162.7756 -74.8015 -1.321 178.6088 -179.7888 0.141 -1.4793 118.6829 -123.0966 176.9181 -62.9197 55.3008 1.3581 -179.5344 -177.8511 1.2564 54.4628 174.8627 -65.2473 -126.3475 -5.9476 113.9424 -0.7963 -179.9039 179.2732 0.1656 -60.7721 58.4354 178.8712 119.1572 -121.6352 -1.1994 98.1477 -146.2227 -16.9405 -79.1333 36.4963 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 240.03179999999986 AuxInfo=1/0/N:12,13,9,10,8,14,6,7,4,5,11,3,1,2/E:(1,2)(3,4)(7,8)(9,10)/CRV:5.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1/rA:29BrO1C3C3C3C3C3C3CCC3CCCHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s4;s5;s2s3;s6;s7;s1s11;s8;s9;s9;s9;s10;s10;s10;s12;s12;s12;s13;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.577716 0.000000 3.527758 2.393769 0.000000 4.541738 3.343866 1.407775 0.000000 3.782636 3.192686 1.404831 2.455792 0.000000 5.522248 4.616839 2.426660 1.408787 2.828424 0.000000 4.920620 4.512651 2.425799 2.825317 1.413502 2.443157 0.000000 5.661948 5.071220 2.780070 2.427128 2.429590 1.401777 1.398234 0.000000 5.035260 3.566575 2.525951 1.496444 3.824869 2.518710 4.321523 3.800599 0.000000 3.513275 3.278233 2.523461 3.824688 1.493815 4.322120 2.520474 3.799284 5.046668 0.000000 2.845877 1.207201 1.494887 2.500368 2.504395 3.790515 3.795481 4.274544 2.898253 2.909583 0.000000 6.763678 5.819721 3.809860 2.530436 4.323839 1.495739 3.800515 2.502035 2.935441 5.817424 5.030134 0.000000 5.730306 5.647515 3.806800 4.320532 2.531219 3.802090 1.495465 2.500394 5.816658 2.933190 5.034857 4.998895 0.000000 1.946791 2.375264 2.547872 3.258650 3.493865 4.519222 4.692099 5.089689 3.337455 3.795135 1.523371 5.612343 5.891518 0.000000 6.626205 6.147964 3.870228 3.411932 3.415531 2.154907 2.153138 1.090212 4.671479 4.671514 5.364549 2.690381 2.691667 6.140065 0.000000 6.121274 4.301085 3.342810 2.155826 4.526665 2.736228 4.822363 4.086605 1.101308 5.812740 3.822049 2.692320 6.285467 4.404110 4.806248 0.000000 4.801333 2.886762 2.687517 2.181680 4.077812 3.437035 4.861933 4.593106 1.097406 5.061997 2.479615 3.997282 6.336497 2.924383 5.546280 1.749970 0.000000 5.030710 4.278387 3.154181 2.152567 4.409280 2.950374 4.840854 4.239534 1.098973 5.623338 3.449260 3.117434 6.311301 3.414258 5.030957 1.768533 1.776526 0.000000 3.238305 2.534057 2.682268 4.076812 2.178242 4.862214 3.441492 4.594035 5.058312 1.100265 2.485145 6.337392 4.000238 3.406359 5.549123 5.854468 4.834441 5.679082 0.000000 4.559120 3.996572 3.344601 4.532992 2.158030 4.831499 2.746052 4.093962 5.817851 1.099357 3.833522 6.294340 2.698268 4.853658 4.815695 6.461089 5.859970 6.487334 1.755060 0.000000 3.110736 3.984506 3.142343 4.398626 2.148670 4.834899 2.952616 4.235611 5.612498 1.100217 3.448926 6.305599 3.121772 3.929136 5.030345 6.473460 5.673473 6.014259 1.770060 1.773742 0.000000 6.690694 6.091368 4.155974 2.827643 4.847447 2.156187 4.477167 3.263739 2.853393 6.320417 5.205659 1.098893 5.719454 5.500382 3.499802 2.704510 3.944170 2.639570 6.783840 6.935217 6.695883 0.000000 7.488207 6.732227 4.593516 3.452039 4.837165 2.168091 4.011207 2.614052 4.023149 6.302985 5.925707 1.097866 4.952904 6.517868 2.334884 3.767564 5.082322 4.154195 6.957910 6.665265 6.731010 1.764990 0.000000 7.367421 5.899367 4.199447 2.885514 4.833630 2.152722 4.425052 3.204547 2.962578 6.298300 5.293010 1.099740 5.640141 6.016527 3.408541 2.331169 3.914899 3.341301 6.705150 6.712956 6.926083 1.773768 1.765405 0.000000 5.333023 5.880001 4.148620 4.839677 2.825794 4.475241 2.154819 3.259949 6.315586 2.848033 5.207457 5.716945 1.099431 5.852441 3.499956 6.923760 6.780906 6.699240 3.941751 2.705612 2.641180 6.299324 5.701039 6.457376 0.000000 6.198335 5.688450 4.194900 4.832060 2.881713 4.428745 2.152452 3.205304 6.297876 2.955567 5.296338 5.642909 1.099896 6.332339 3.413369 6.704930 6.702709 6.931549 3.916514 2.332338 3.343726 6.461866 5.632155 6.124797 1.772852 0.000000 6.636202 6.595135 4.593189 4.836457 3.454995 4.016502 2.168751 2.615853 6.305619 4.021087 5.931121 4.956411 1.097521 6.745858 2.339789 6.659252 6.959155 6.738701 5.085375 3.772700 4.157990 5.706574 4.669773 5.631892 1.766024 1.766333 0.000000 2.514114 3.211068 2.703234 2.963538 3.759433 4.117103 4.719776 4.847224 2.868785 4.382366 2.193390 5.017246 6.002010 1.104525 5.831902 3.957747 2.713588 2.629482 4.218441 5.449975 4.459156 4.728603 5.921006 5.497425 5.998769 6.594277 6.724597 0.000000 2.514443 2.555864 3.468466 4.087374 4.476725 5.427006 5.726478 6.102164 3.838663 4.648149 2.179240 6.421661 6.929367 1.106486 7.162781 4.825992 3.158843 3.889274 4.058713 5.661456 4.815751 6.252311 7.390097 6.708702 6.897597 7.298499 7.808318 1.795228 0.000000 0.7358293 0.3480053 0.2856754 -9.90835 -9.90826 -9.90670 -9.89739 -9.89495 -9.89132 -9.88786 -9.88248 -1.00086 -0.80028 -0.77677 -0.73469 -0.71784 -0.66771 -0.65968 -0.64824 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1.11183 1.12234 1.14612 1.15522 1.15873 1.17897 1.18886 1.22418 1.23185 1.24329 1.25521 1.28339 1.38192 1.39125 1.42433 1.68856 6.96858 22.31200 22.53830 22.56728 22.58813 22.61669 22.62830 22.64694 22.66075 22.66651 22.73598 22.73914 22.87780 41.53603 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.77533 -10.00521 -9.95477 -9.91378 -9.91136 -9.90835 -9.90826 -9.90670 -9.89739 -9.89495 -9.89132 -9.88786 -9.88248 -1.00086 -0.80028 -0.77677 -0.73469 -0.71784 -0.66771 -0.65968 -0.64824 -0.61376 -0.58118 -0.56801 -0.50313 -0.48729 -0.45631 -0.44489 -0.42214 -0.41412 -0.39888 -0.39302 -0.38485 -0.37869 -0.36735 -0.36493 -0.36227 -0.35559 -0.35442 -0.35130 -0.34087 -0.32923 -0.32409 -0.30666 -0.29615 -0.29156 -0.25926 -0.25039 -0.22105 -0.21116 -0.20329 -0.09642 -0.03468 -0.02930 -0.01897 0.03872 0.04161 0.05690 0.08280 0.09113 0.09528 0.10205 0.11010 0.11842 0.12228 0.13218 0.13967 0.14417 0.14679 0.15200 0.15534 0.15930 0.17136 0.17888 0.18081 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-0.11356 -0.09399 0.06743 0.02266 -0.40634 -0.19518 0.11649 0.09680 -0.34173 0.50559 -1.22782 -0.37381 -0.89029 0.22973 -0.75616 0.55858 -0.81008 -0.27565 0.63785 -0.37335 0.03947 -0.09697 -0.24786 0.15109 0.37579 0.32115 -0.13078 -0.49713 -0.85506 -0.26398 -0.20862 -0.60167 -0.06985 0.22264 -0.29136 -0.08694 -0.38552 -0.33085 0.59403 -0.44492 -0.37820 0.17287 -0.61572 -0.14551 -0.11193 -0.27452 0.03886 0.34813 -0.19366 0.07166 -0.20684 0.00772 -0.41448 -0.02174 -0.81046 0.19596 -0.30727 0.13716 -0.63213 -0.53078 0.38357 0.34829 -0.67385 0.04529 -0.08207 0.08476 -0.30256 -0.48632 0.15717 0.07502 -0.52263 -0.80288 0.13748 0.02028 0.29209 -0.42195 0.68143 1.44429 -0.32679 -0.48844 0.33163 0.26578 -0.67293 0.56854 0.28560 0.25998 2.07957 -0.37726 0.16158 -0.82418 -0.35261 -0.34337 0.24167 -0.61542 -0.41324 -0.35801 0.18485 -0.24990 0.03290 0.23324 -0.48308 -0.09515 -0.06737 -0.02745 -0.00479 -0.14672 -0.01021 0.00085 0.00407 0.00255 -0.00087 -0.01726 -0.00269 0.02098 -0.04594 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 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 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1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.21326 0.77218 1.34725 1.05724 1.25747 0.52231 0.26411 0.45428 0.02025 0.02474 0.02572 1.13248 0.85916 0.97708 0.85704 1.28609 0.95802 1.15163 0.35045 0.32420 0.23465 1.17427 0.81373 0.75031 0.41263 0.88755 0.93449 0.81913 -0.05905 -0.03750 0.21307 1.17432 0.81381 0.75018 0.41120 0.91758 0.90012 0.79221 -0.06472 -0.04304 0.21057 1.17434 0.81378 0.75313 0.41244 0.91296 0.90863 0.78094 -0.07595 -0.05248 0.19757 1.17434 0.81388 0.75471 0.37027 0.91003 0.91918 0.77676 -0.23310 -0.09268 0.18568 1.17435 0.81388 0.75553 0.37127 0.91692 0.91222 0.77500 -0.24782 -0.08248 0.18761 1.17435 0.81390 0.75097 0.55960 0.93118 0.92429 0.77931 0.26944 0.28099 0.25676 1.17414 0.81426 0.72114 0.73220 0.93184 0.89652 0.92570 0.23966 0.17049 0.23458 1.17413 0.81423 0.72043 0.73984 0.92224 0.90597 0.92789 0.21318 0.19391 0.22497 1.17456 0.81363 0.79006 0.40040 0.93142 0.68249 0.87402 0.08449 0.22862 -0.01210 1.17415 0.81427 0.72315 0.72855 0.91277 0.91439 0.92396 0.21999 0.20602 0.22891 1.17415 0.81427 0.72323 0.72853 0.92813 0.89707 0.92603 0.24662 0.17327 0.23428 1.17438 0.81398 0.72513 0.86844 0.95016 0.80501 0.87935 0.27879 0.13622 0.16504 0.52111 0.23430 0.51056 0.25007 0.51527 0.23687 0.51174 0.25004 0.51241 0.22396 0.51259 0.25894 0.50951 0.24310 0.51206 0.26205 0.51454 0.24662 0.51112 0.25778 0.51132 0.25819 0.51087 0.25678 0.51493 0.24936 0.50817 0.18828 0.50431 0.18787 -2.4544 -1.2061 1.4440 3.0925 -94.5953 -82.6252 -100.4476 -2.7594 2.4607 -2.3354 -2.0392 9.9308 -7.8916 -2.7594 2.4607 -2.3354 -93.0471 -35.5374 -73.5920 -19.3019 -21.7766 -15.9109 -29.8371 -12.9017 -23.2390 -4.0022 -2514.0898 -1547.4036 -605.4610 -127.9321 -188.8259 -86.6963 -30.7175 -174.3232 -39.5462 -651.2751 -565.3671 -336.2714 -17.9463 -45.1837 -22.2142 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.03179999999986 AuxInfo=1/0/N:12,13,9,10,8,14,6,7,4,5,11,3,1,2/E:(1,2)(3,4)(7,8)(9,10)/CRV:5.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1/rA:29BrO1C3C3C3C3C3C3CCC3CCCHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s4;s5;s2s3;s6;s7;s1s11;s8;s9;s9;s9;s10;s10;s10;s12;s12;s12;s13;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.645065 0.000000 3.578193 2.440392 0.000000 4.433735 3.523369 1.429067 0.000000 4.013127 3.115733 1.429402 2.497799 0.000000 5.438457 4.771350 2.457027 1.422798 2.872566 0.000000 5.096580 4.482664 2.453015 2.862157 1.426357 2.479162 0.000000 5.685349 5.126963 2.797609 2.442437 2.449688 1.414025 1.412458 0.000000 4.862565 3.876928 2.582110 1.523754 3.899498 2.539620 4.384088 3.833403 0.000000 3.986318 3.115031 2.588707 3.903582 1.519232 4.391443 2.536087 3.832721 5.168236 0.000000 2.906003 1.262761 1.508023 2.533408 2.531303 3.834113 3.831182 4.304862 2.973276 2.983135 0.000000 6.620049 6.043877 3.863330 2.564176 4.390738 1.518934 3.857053 2.538948 2.951115 5.909133 5.097252 0.000000 6.021942 5.577356 3.857108 4.379829 2.561163 3.856670 1.518065 2.536665 5.901278 2.937232 5.091321 5.070181 0.000000 2.036488 2.411943 2.606193 3.217020 3.673327 4.531643 4.859942 5.176114 3.215782 4.089880 1.534310 5.597595 6.127186 0.000000 6.648010 6.208705 3.894913 3.432598 3.438560 2.166613 2.165075 1.097337 4.704066 4.699910 5.401971 2.720996 2.718286 6.235985 0.000000 5.960744 4.614084 3.372773 2.173080 4.565515 2.742201 4.849626 4.094463 1.105124 5.895001 3.880609 2.701455 6.329862 4.271006 4.814550 0.000000 4.636974 3.236142 2.727292 2.199714 4.139580 3.460122 4.916798 4.623406 1.102744 5.177715 2.542348 4.022912 6.415245 2.724232 5.579661 1.769867 0.000000 4.807506 4.610746 3.250982 2.194405 4.529298 2.974159 4.938263 4.289666 1.108523 5.795332 3.568139 3.108605 6.432911 3.350263 5.073567 1.772570 1.792010 0.000000 3.461002 2.398385 2.731553 4.157032 2.197123 4.943663 3.473602 4.644044 5.186199 1.098550 2.521655 6.446557 4.030208 3.534854 5.600486 5.992206 4.973207 5.801392 0.000000 5.047787 3.586628 3.301850 4.524671 2.170798 4.881723 2.861782 4.188204 5.799308 1.107037 3.733394 6.362389 2.923651 5.006405 4.942394 6.385721 5.793648 6.548595 1.774709 0.000000 3.990943 4.033324 3.329618 4.557229 2.174163 4.887103 2.814143 4.155277 5.877277 1.106594 3.762664 6.378333 2.823936 4.594465 4.892622 6.662409 5.973674 6.361301 1.785294 1.777474 0.000000 6.473081 6.340888 4.223658 2.866645 4.935834 2.188323 4.555880 3.316947 2.870866 6.436740 5.283220 1.106331 5.815933 5.477257 3.548246 2.730448 3.966810 2.624276 6.872072 7.029535 6.845062 0.000000 7.348305 6.914458 4.628716 3.473497 4.877904 2.172494 4.038827 2.626791 4.041154 6.360960 5.977181 1.103060 4.992028 6.521345 2.341718 3.782726 5.109016 4.152308 7.035274 6.742587 6.716449 1.784579 0.000000 7.249536 6.172888 4.260775 2.933721 4.902847 2.186507 4.481302 3.243751 2.979715 6.396212 5.372798 1.107802 5.708058 5.971561 3.439758 2.335199 3.949351 3.323245 6.869866 6.739141 7.005978 1.777062 1.782625 0.000000 5.694159 5.824312 4.229220 4.906463 2.897341 4.515979 2.184419 3.271839 6.417656 2.917467 5.305280 5.764952 1.107066 6.167826 3.483476 6.985386 6.886837 6.836648 3.959449 3.081237 2.389872 6.372314 5.702142 6.512553 0.000000 6.509283 5.564388 4.232347 4.906814 2.882259 4.521165 2.184519 3.286232 6.393456 2.888116 5.324275 5.763083 1.106805 6.527265 3.505736 6.768827 6.785367 7.059488 3.954180 2.458811 2.925848 6.594739 5.732994 6.247458 1.774371 0.000000 6.903478 6.533278 4.626747 4.868918 3.475726 4.038745 2.173739 2.625217 6.357212 4.029769 5.976812 4.991042 1.103063 6.969022 2.337783 6.660638 7.005509 6.833056 5.117574 3.980329 3.891760 5.780016 4.675300 5.646406 1.785607 1.785957 0.000000 2.540687 3.286098 2.806487 2.918612 4.012771 4.152623 4.972049 4.998779 2.641706 4.738973 2.223771 4.995375 6.334349 1.097672 5.995456 3.719583 2.362727 2.466733 4.375792 5.680369 5.191258 4.697670 5.941914 5.404229 6.422300 6.872509 7.048794 0.000000 2.557117 2.559313 3.524625 4.128252 4.585069 5.502835 5.848598 6.198277 3.869747 4.813106 2.185444 6.505847 7.089864 1.099397 7.271153 4.836898 3.118606 4.009941 4.070958 5.646815 5.362473 6.357563 7.479272 6.767917 7.127984 7.397429 7.971625 1.831896 0.000000 0.6823663 0.3378202 0.2839098 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= 169 169 169 169 169 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 6441 NPrTT= 31950 LenC2= 6160 LenP2D= 20899. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 171 RedAO= T EigKep= 3.28D-04 NBF= 171 NBsUse= 171 1.00D-06 EigRej= -1.00D+00 NBFU= 171 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= 169 169 169 169 169 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 1 1 -553.819168105388 -553.857728623496 -0.038560518108 -554.044382998226 -0.186654374730 -553.194317425714 0.850065572512 -554.043600765737 -0.849283340023 -554.138302179480 -0.094701413743 -554.139009270615 -0.000707091134 -554.139218382251 -0.000209111636 -554.139245159759 -0.000026777508 -554.139247151535 -0.000001991777 -554.139247249966 -0.000000098431 -554.139247269216 -0.000000019250 -554.139247271392 -0.000000002176 -554.139247271522 -0.000000000131 -554.139247271531 -0.000000000008 -554.139247271516 0.000000000014 -554.139247272 16 5.432220504546e+02 -3.014242000995e+03 1.051509176823e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=110793092. IVT= 108383 IEndB= 108383 NGot= 402653184 MDV= 294404231 LenX= 294404231 LenY= 294374549 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= 14706 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -9.65620075e-01 -4.74531184e-01 5.68118379e-01 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 35 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.007179958 0.017316122 0.014574639 0.037168611 0.004759843 -0.069335958 -0.002920830 0.001817427 -0.002329895 0.001008110 0.000004317 0.000704015 -0.001921634 0.002225327 -0.002402387 -0.005253640 0.000741985 0.001073937 -0.002502173 0.002006221 0.000781483 -0.001079541 -0.001141151 0.001289169 0.001471633 -0.011094707 -0.002880884 0.008359208 0.010347597 -0.004567423 -0.029431624 -0.007714914 0.057779014 -0.005475733 -0.007256943 0.000855841 -0.002692326 0.008934789 0.000309955 0.003557883 -0.029642196 -0.000981804 -0.004014307 0.000716873 0.000723672 -0.002190000 -0.002003810 -0.000016969 0.004163316 0.001320589 -0.000673402 0.000347815 -0.004507548 0.004985752 0.000390841 -0.001291313 0.000915604 -0.003025156 0.003066103 -0.001161681 0.000584170 0.003726613 0.002790531 0.001266308 -0.004763138 0.002572890 -0.002506678 0.003154885 0.000411586 -0.000459536 -0.004819146 -0.003133586 0.002641385 0.004058243 0.001699581 0.000994654 0.004046130 -0.003492188 -0.003664541 -0.002257822 0.000803941 -0.000825402 0.003947294 -0.000231675 -0.001170771 0.004302330 -0.001063758 0.069335958 0.012148350 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -554.151400412408 -554.151425756527 -0.000025344119 -554.151425476014 0.000000280513 -554.151425839136 -0.000000363122 -554.151425854768 -0.000000015632 -554.151425858882 -0.000000004114 -554.151425859154 -0.000000000272 -554.151425859173 -0.000000000020 -554.151425859180 -0.000000000007 -554.151425859 9 5.424366095715e+02 -2.988314194871e+03 1.039024204768e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=110793092. IVT= 108383 IEndB= 108383 NGot= 402653184 MDV= 294404231 LenX= 294404231 LenY= 294374549 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= 14706 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.772638 -10.007627 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2.958944 5.176243 3.111782 57.412972 57.413762 57.410511 57.383391 57.394065 57.412491 57.395297 57.392687 57.395463 57.396240 57.394900 57.390384 105.843441 5.424366095715D+02 PT3023.900S Mon Mar 5 23:05:32 2018 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 23 24 25 26 27 28 29 Br O C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.041200 -0.130789 0.091379 0.137763 0.174657 0.420935 0.423531 -0.740779 -0.840518 -0.836809 0.032402 -0.846171 -0.845578 -0.796506 0.244587 0.239372 0.247856 0.238219 0.263622 0.228473 0.247399 0.225892 0.238841 0.231097 0.230495 0.232356 0.235709 0.303554 0.307812 0.00000 -9.91981 -9.91666 -9.91469 -9.90517 -9.90376 -9.89834 -9.89408 -9.88604 -0.96671 -0.79410 -0.76101 -0.73099 -0.71295 -0.66473 -0.65854 -0.64783 -0.61521 -0.58335 -0.56615 -0.50264 -0.48797 -0.45233 -0.44068 -0.42229 -0.40993 -0.39251 -0.38737 -0.38268 -0.37580 -0.36975 -0.36387 -0.36015 -0.35453 -0.35093 -0.34640 -0.34353 -0.32783 -0.31849 -0.30465 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6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.21553 0.77027 1.35423 1.14240 1.14626 0.54224 0.36357 0.38412 0.02437 0.02494 0.02636 1.13257 0.85909 0.97878 0.88646 1.27207 0.99007 1.09178 0.36489 0.33725 0.26720 1.17432 0.81380 0.74712 0.46593 0.87625 0.92024 0.81506 -0.05157 -0.06162 0.21315 1.17438 0.81383 0.74912 0.44863 0.91067 0.88838 0.77992 -0.05620 -0.06077 0.21171 1.17441 0.81380 0.75293 0.45307 0.90477 0.89836 0.76557 -0.08904 -0.06332 0.20842 1.17438 0.81392 0.75367 0.39960 0.90193 0.90885 0.77268 -0.21735 -0.08699 0.18939 1.17439 0.81391 0.75455 0.39944 0.90737 0.90232 0.77200 -0.23669 -0.07823 0.19025 1.17439 0.81393 0.75199 0.56374 0.92694 0.91733 0.77111 0.26198 0.25493 0.25819 1.17418 0.81427 0.72014 0.74815 0.92743 0.88378 0.92124 0.24027 0.17215 0.23425 1.17417 0.81426 0.72048 0.74494 0.92699 0.89156 0.92013 0.21807 0.19186 0.20045 1.17466 0.81369 0.78771 0.43346 0.91508 0.70693 0.82301 0.07523 0.20069 0.00376 1.17419 0.81429 0.72207 0.73713 0.90623 0.90588 0.91970 0.21776 0.20409 0.22933 1.17419 0.81429 0.72230 0.73713 0.92205 0.88715 0.92306 0.23797 0.17266 0.23059 1.17448 0.81398 0.73014 0.87133 0.95628 0.82008 0.81699 0.26335 0.17748 0.15193 0.51780 0.24497 0.50898 0.25153 0.51330 0.24550 0.50796 0.25716 0.51118 0.22404 0.50729 0.26249 0.50839 0.26980 0.50895 0.26458 0.51222 0.25214 0.50781 0.26260 0.50774 0.26298 0.50794 0.26374 0.51255 0.25599 0.51080 0.17770 0.50537 0.18576 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 23 24 25 26 27 28 29 Br O C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.005709 -0.180167 0.087322 0.140336 0.181041 0.389917 0.400695 -0.694519 -0.835855 -0.802911 0.065784 -0.830668 -0.821389 -0.776032 0.237232 0.239485 0.241202 0.234882 0.264785 0.230215 0.221808 0.226467 0.235640 0.229593 0.229280 0.228319 0.231459 0.311497 0.308873 0.00000 -1.16388189e+00 -6.29740060e-01 3.85638306e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.9583 -1.6006 0.9802 3.5035 -95.1610 -81.3888 -101.6184 -4.0338 1.4159 -1.2082 -2.4382 11.3339 -8.8957 -4.0338 1.4159 -1.2082 -96.9277 -25.0809 -91.1033 -20.5177 -21.6270 -22.8649 -32.6090 -7.9826 -28.1319 -0.0992 -2534.0637 -1549.0477 -713.9175 -75.8546 -226.7510 -31.2235 15.8212 -204.3160 25.3430 -657.1056 -596.6560 -356.8074 10.3646 -58.8173 0.5751 0 -554.1514259 4.164E-9 1.761E-5 -1.812772,8.4265026,-6.6137306,-2.9990436,1.0527233,-0.8982707 C01 [X(C12H15Br1O1)] -1.1638819 -0.6297401 0.3856383 @ -0.000004860 0.000013568 -0.000010403 0.000002638 0.000010749 0.000001959 0.000050324 -0.000047619 0.000004675 -0.000050376 0.000012132 0.000000220 0.000040033 0.000030774 -0.000013973 0.000002948 -0.000022704 -0.000014165 -0.000037427 0.000007729 -0.000003363 0.000005061 0.000011313 0.000007521 0.000009139 0.000000788 -0.000001942 -0.000028219 -0.000040669 0.000011017 -0.000034372 0.000055352 -0.000027923 0.000021389 0.000007838 -0.000002504 -0.000003989 -0.000031988 0.000000229 0.000013504 -0.000005040 0.000033999 -0.000004770 -0.000010221 -0.000001888 0.000010024 -0.000005598 0.000015463 0.000014794 0.000009086 -0.000005409 0.000021797 -0.000004830 0.000007794 -0.000004293 0.000013064 -0.000007100 -0.000002486 0.000012867 -0.000001990 -0.000011277 0.000016498 0.000005969 0.000007562 -0.000010653 0.000002809 -0.000001522 -0.000011066 0.000003667 0.000000271 -0.000012513 -0.000000827 -0.000007865 0.000005183 0.000004654 -0.000009116 0.000004605 -0.000003069 -0.000011381 -0.000005011 0.000000056 0.000010757 -0.000000702 -0.000000018 0.000001713 -0.000002933 -0.000005455 240.03179999999986 AuxInfo=1/0/N:12,13,9,10,8,14,6,7,4,5,11,3,1,2/E:(1,2)(3,4)(7,8)(9,10)/CRV:5.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1/rA:29BrO1C3C3C3C3C3C3CCC3CCCHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s4;s5;s2s3;s6;s7;s1s11;s8;s9;s9;s9;s10;s10;s10;s12;s12;s12;s13;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000264824 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C12H15BrO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 240.03179999999986 0 1 AuxInfo=1/0/N:12,13,9,10,8,14,6,7,4,5,11,3,1,2/E:(1,2)(3,4)(7,8)(9,10)/CRV:5.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1/rA:29BrO1C3C3C3C3C3C3CCC3CCCHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s4;s5;s2s3;s6;s7;s1s11;s8;s9;s9;s9;s10;s10;s10;s12;s12;s12;s13;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21972.inp" -scrdir="/scratch/" chk=000264824-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 000264824 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 79 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 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 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 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 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 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| 0.000178 0.000055 0.155188 0.032102 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.231189e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 852.7019556892 171 391 171 51 51 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 29 29 29 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 0 0 0 0 0 0 0 240.03179999999986 AuxInfo=1/0/N:12,13,9,10,8,14,6,7,4,5,11,3,1,2/E:(1,2)(3,4)(7,8)(9,10)/CRV:5.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1/rA:29BrO1C3C3C3C3C3C3CCC3CCCHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s4;s5;s2s3;s6;s7;s1s11;s8;s9;s9;s9;s10;s10;s10;s12;s12;s12;s13;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.645065 0.000000 3.578193 2.440392 0.000000 4.433735 3.523368 1.429067 0.000000 4.013128 3.115733 1.429402 2.497798 0.000000 5.438457 4.771350 2.457027 1.422797 2.872566 0.000000 5.096580 4.482664 2.453015 2.862157 1.426357 2.479162 0.000000 5.685349 5.126963 2.797608 2.442437 2.449688 1.414025 1.412458 0.000000 4.862566 3.876927 2.582110 1.523755 3.899498 2.539621 4.384089 3.833402 0.000000 3.986318 3.115031 2.588707 3.903582 1.519233 4.391444 2.536088 3.832721 5.168237 0.000000 2.906002 1.262760 1.508023 2.533408 2.531304 3.834113 3.831183 4.304861 2.973276 2.983135 0.000000 6.620050 6.043877 3.863331 2.564176 4.390738 1.518935 3.857054 2.538948 2.951116 5.909134 5.097252 0.000000 6.021942 5.577355 3.857107 4.379828 2.561162 3.856670 1.518065 2.536665 5.901278 2.937232 5.091321 5.070181 0.000000 2.036488 2.411943 2.606193 3.217020 3.673327 4.531643 4.859943 5.176113 3.215782 4.089881 1.534310 5.597595 6.127186 0.000000 6.648010 6.208705 3.894914 3.432598 3.438560 2.166613 2.165074 1.097338 4.704067 4.699910 5.401972 2.720997 2.718286 6.235985 0.000000 5.960744 4.614083 3.372773 2.173080 4.565515 2.742200 4.849626 4.094463 1.105123 5.895001 3.880609 2.701455 6.329862 4.271006 4.814550 0.000000 4.636974 3.236142 2.727293 2.199714 4.139580 3.460123 4.916799 4.623406 1.102744 5.177716 2.542348 4.022912 6.415245 2.724231 5.579662 1.769867 0.000000 4.807506 4.610746 3.250982 2.194405 4.529298 2.974159 4.938263 4.289665 1.108523 5.795332 3.568139 3.108605 6.432911 3.350263 5.073568 1.772570 1.792010 0.000000 3.461002 2.398385 2.731552 4.157031 2.197122 4.943663 3.473602 4.644044 5.186199 1.098550 2.521655 6.446557 4.030207 3.534855 5.600485 5.992206 4.973207 5.801392 0.000000 5.047787 3.586628 3.301850 4.524671 2.170798 4.881724 2.861783 4.188205 5.799308 1.107036 3.733394 6.362390 2.923651 5.006405 4.942394 6.385722 5.793648 6.548595 1.774709 0.000000 3.990943 4.033324 3.329618 4.557229 2.174163 4.887103 2.814143 4.155277 5.877278 1.106594 3.762664 6.378333 2.823935 4.594466 4.892622 6.662409 5.973674 6.361302 1.785294 1.777474 0.000000 6.473081 6.340887 4.223658 2.866645 4.935834 2.188323 4.555880 3.316947 2.870866 6.436741 5.283220 1.106332 5.815933 5.477256 3.548246 2.730447 3.966810 2.624276 6.872072 7.029535 6.845063 0.000000 7.348305 6.914458 4.628717 3.473497 4.877904 2.172494 4.038827 2.626791 4.041154 6.360961 5.977181 1.103060 4.992028 6.521345 2.341718 3.782726 5.109016 4.152308 7.035274 6.742588 6.716449 1.784579 0.000000 7.249536 6.172888 4.260775 2.933721 4.902847 2.186507 4.481301 3.243750 2.979716 6.396212 5.372798 1.107801 5.708057 5.971561 3.439758 2.335199 3.949351 3.323245 6.869866 6.739142 7.005978 1.777061 1.782625 0.000000 5.694159 5.824312 4.229219 4.906463 2.897342 4.515979 2.184419 3.271840 6.417657 2.917467 5.305280 5.764952 1.107066 6.167826 3.483476 6.985386 6.886837 6.836648 3.959448 3.081237 2.389872 6.372315 5.702142 6.512553 0.000000 6.509284 5.564389 4.232347 4.906814 2.882259 4.521166 2.184519 3.286232 6.393457 2.888116 5.324276 5.763083 1.106805 6.527265 3.505736 6.768827 6.785368 7.059489 3.954180 2.458811 2.925847 6.594740 5.732995 6.247458 1.774371 0.000000 6.903478 6.533277 4.626747 4.868917 3.475726 4.038745 2.173738 2.625217 6.357212 4.029769 5.976812 4.991042 1.103063 6.969022 2.337782 6.660638 7.005509 6.833056 5.117573 3.980328 3.891760 5.780016 4.675300 5.646405 1.785607 1.785957 0.000000 2.540686 3.286097 2.806487 2.918612 4.012772 4.152623 4.972050 4.998779 2.641706 4.738973 2.223770 4.995376 6.334349 1.097671 5.995457 3.719583 2.362727 2.466734 4.375791 5.680369 5.191258 4.697670 5.941915 5.404229 6.422300 6.872509 7.048794 0.000000 2.557117 2.559313 3.524626 4.128252 4.585071 5.502836 5.848599 6.198277 3.869748 4.813107 2.185444 6.505848 7.089864 1.099397 7.271154 4.836898 3.118606 4.009942 4.070959 5.646816 5.362474 6.357563 7.479272 6.767917 7.127985 7.397430 7.971625 1.831896 0.000000 C12H15BrO 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 0 0 0 0 0 0 0 240.03179999999986 AuxInfo=1/0/N:12,13,9,10,8,14,6,7,4,5,11,3,1,2/E:(1,2)(3,4)(7,8)(9,10)/CRV:5.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1/rA:29BrO1C3C3C3C3C3C3CCC3CCCHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s4;s5;s2s3;s6;s7;s1s11;s8;s9;s9;s9;s10;s10;s10;s12;s12;s12;s13;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6823663 0.3378202 0.2839097 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= 6441 NPrTT= 31950 LenC2= 6160 LenP2D= 20899. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 171 RedAO= T EigKep= 3.28D-04 NBF= 171 NBsUse= 171 1.00D-06 EigRej= -1.00D+00 NBFU= 171 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= 169 169 169 169 169 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 1 1 -553.844316276883 -553.767762398178 0.076553878705 -553.970825581828 -0.203063183650 -553.620359644188 0.350465937640 -554.133278092022 -0.512918447834 -554.150445177362 -0.017167085340 -554.151375362550 -0.000930185189 -554.151385025496 -0.000009662946 -554.151416718716 -0.000031693219 -554.151418684565 -0.000001965850 -554.151418805062 -0.000000120497 -554.151418814100 -0.000000009038 -554.151418815404 -0.000000001303 -554.151418815627 -0.000000000224 -554.151418815636 -0.000000000009 -554.151418815642 -0.000000000006 -554.151418816 16 5.424366105838e+02 -2.988314220027e+03 1.039024234939e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=110793376. IVT= 108667 IEndB= 108667 NGot= 402653184 MDV= 294403947 LenX= 294403947 LenY= 294374265 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= 14706 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 402652719 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=110693389. 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= 14706 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 89 vectors produced by pass 0 Test12= 6.80D-15 1.11D-09 XBig12= 2.86D+02 7.78D+00. AX will form 89 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 6.80D-15 1.11D-09 XBig12= 8.03D+01 1.85D+00. 87 vectors produced by pass 2 Test12= 6.80D-15 1.11D-09 XBig12= 2.14D-01 6.09D-02. 87 vectors produced by pass 3 Test12= 6.80D-15 1.11D-09 XBig12= 1.11D-04 8.80D-04. 51 vectors produced by pass 4 Test12= 6.80D-15 1.11D-09 XBig12= 9.91D-09 1.12D-05. 3 vectors produced by pass 5 Test12= 6.80D-15 1.11D-09 XBig12= 6.01D-13 7.05D-08. 3 vectors produced by pass 6 Test12= 6.80D-15 1.11D-09 XBig12= 7.76D-16 2.88D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 407 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 147.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 163.898 -6.163 166.329 -14.192 -3.872 113.273 272.321 -15.851 300.966 -42.766 -11.239 227.328 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1557.200S Mon Mar 5 23:12:08 2018 -18.77263 -10.00763 -9.96190 -9.92345 -9.92092 -9.91982 -9.91665 -9.91469 -9.90517 -9.90376 -9.89834 -9.89407 -9.88604 -0.96671 -0.79411 -0.76101 -0.73099 -0.71294 -0.66473 -0.65854 -0.64784 -0.61521 -0.58335 -0.56615 -0.50264 -0.48797 -0.45233 -0.44068 -0.42229 -0.40993 -0.39251 -0.38737 -0.38268 -0.37580 -0.36975 -0.36387 -0.36015 -0.35453 -0.35093 -0.34640 -0.34353 -0.32783 -0.31849 -0.30465 -0.29680 -0.29543 -0.25574 -0.24900 -0.22436 -0.21171 -0.20659 -0.11320 -0.04883 -0.03558 -0.01872 0.03845 0.04304 0.05609 0.08047 0.08524 0.09056 0.09428 0.10753 0.11357 0.11781 0.12952 0.13541 0.14047 0.14366 0.14795 0.14873 0.15762 0.16492 0.17444 0.17693 0.18677 0.18982 0.20415 0.21491 0.22077 0.23406 0.24063 0.25478 0.26682 0.27069 0.27327 0.27781 0.28567 0.29544 0.29789 0.30517 0.31742 0.33375 0.34317 0.35412 0.36916 0.37338 0.38323 0.38826 0.39621 0.39988 0.40901 0.41239 0.42441 0.43811 0.43995 0.44338 0.44854 0.45358 0.46692 0.47501 0.48989 0.50015 0.50566 0.51722 0.53996 0.55126 0.58107 0.59933 0.61426 0.63709 0.64935 0.72042 0.73673 0.75905 0.77525 0.78800 0.83499 0.85298 0.86170 0.88902 0.90998 0.94022 0.95077 0.97547 1.00399 1.02042 1.02630 1.04922 1.07234 1.08267 1.11016 1.13071 1.14333 1.14461 1.15912 1.18065 1.18393 1.20787 1.21903 1.24085 1.24657 1.28985 1.37964 1.39059 1.41081 1.67580 6.52946 22.30511 22.52584 22.56165 22.57279 22.60383 22.62157 22.63700 22.64722 22.66180 22.71558 22.72261 22.84753 41.53292 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 23 24 25 26 27 28 29 Br O C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.005687 -0.180183 0.087202 0.140514 0.180804 0.389880 0.400874 -0.694470 -0.835917 -0.802882 0.065887 -0.830673 -0.821378 -0.776068 0.237232 0.239492 0.241215 0.234890 0.264781 0.230200 0.221795 0.226468 0.235641 0.229591 0.229266 0.228298 0.231461 0.311511 0.308882 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Br O C C C C C C C C C C C C 0.005687 -0.180183 0.087202 0.140514 0.180804 0.389880 0.400874 -0.457238 -0.120319 -0.086106 0.065887 -0.138973 -0.132353 -0.155675 0.00000 1.04872722e+00 -5.77074875e-01 -6.83423945e-01 1.63897718e+02 -6.16290048e+00 1.66329111e+02 -1.41919249e+01 -3.87215735e+00 1.13273160e+02 -31.5082 -11.0714 -0.0005 -0.0003 -0.0002 4.8185 9.9303 28.5711 48.9971 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -29.9403 28.4318 48.9643 79.2108 107.5949 120.8166 139.7094 149.8929 162.9140 174.0420 195.6511 258.6069 274.2725 311.3918 332.5514 346.9585 353.7166 391.7757 433.8636 480.4984 494.7749 530.0916 557.6049 588.3573 620.7401 668.1907 714.0559 780.2667 832.5569 846.9241 887.4970 896.6884 987.1318 996.3531 1013.4362 1020.2323 1025.6073 1036.1806 1050.3765 1052.9580 1075.0317 1091.0063 1167.4813 1209.7289 1241.2724 1246.5689 1314.9313 1354.0887 1389.8759 1394.6444 1396.3292 1406.6170 1408.6747 1421.9916 1447.4884 1458.4292 1459.9906 1469.7375 1473.2959 1475.7089 1480.2759 1483.4480 1494.0702 1577.0069 1585.4423 1609.3243 2966.5339 2968.6828 2970.5641 2977.8758 3041.2095 3041.8089 3045.6180 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1.5397 1.4130 1.4047 1.3455 2.4434 1.3997 1.3468 1.6207 1.3960 1.3792 1.5498 1.4782 1.4039 8.8841 14.2324 9.7839 5.3965 5.3967 5.3954 5.4413 5.9718 5.9787 5.9943 5.9850 5.8574 6.1446 6.1555 6.1533 6.2360 6.3038 6.5863 0.5938 0.5419 1.3376 3.6958 0.1784 2.5758 2.9462 0.6009 0.9070 0.6744 1.5814 4.5055 0.3522 0.4123 1.0255 0.3433 1.5025 5.1697 0.4665 6.9521 12.2271 2.4762 13.2100 3.4497 13.1252 2.5857 1.2149 1.6881 0.5752 0.3115 8.5945 1.0660 11.8107 7.3610 22.3936 2.1546 14.9920 0.7586 1.6483 4.1753 6.0612 2.8411 34.7424 8.2215 26.5297 3.6218 47.8646 1.0181 32.4084 2.8717 4.0170 19.6120 21.3304 29.6051 10.4853 0.1300 5.6968 8.7884 21.9844 9.2632 34.7126 26.3032 12.3433 16.4408 139.2311 6.3985 50.1479 27.2484 29.9366 21.4837 19.7634 48.7737 0.1874 5.4811 7.6220 33.3262 23.6072 5.0545 25.1347 9.3996 1.8119 35 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.03 0.02 -0.01 -0.01 -0.06 0.03 0.00 0.00 0.03 0.00 0.00 0.02 -0.01 0.00 0.02 -0.01 0.00 0.00 -0.02 0.00 -0.02 -0.02 0.00 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