Gaussian 09 GINC-KIMIK2031 CBGUSER 000096635 EM64L-G09RevD.01 29-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 335.95679999999993 0 1 AuxInfo=1/0/N:12,11,10,14,13,9,8,7,2,1,4,5,6,3/E:(12,13)/CRV:1.3,2.3,3.3,6.3,7.3,8.3,12.1,13.1/rA:22BrBrSOO1O1C3C3C3C3C3C3CCHHHHHHHH/rB:;;s3;s3;s3;s3;s7;;s7s9;s8;s9s11;s1s8;s2s9;s10;s11;s12;s13;s13;s14;s14;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29493.inp" -scrdir="/scratch/" chk=000096635.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 000096635 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 79 79 32 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 78.9183361 78.9183361 31.9720718 15.9949146 15.9949146 15.9949146 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 3 3 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 2 3 3 3 3 4 7 7 8 8 9 9 9 10 11 11 12 13 13 14 14 13 14 4 5 6 7 22 8 10 11 13 10 12 14 15 12 16 17 18 19 20 21 1.9446 1.9452 1.6339 1.4545 1.4534 1.7501 0.9861 1.395 1.395 1.3948 1.4939 1.395 1.3949 1.4915 1.0864 1.3947 1.087 1.0868 1.0905 1.0959 1.0941 1.0941 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 6 3 3 3 8 7 7 11 10 10 12 7 7 9 8 8 12 9 9 11 1 1 1 8 8 18 2 2 2 9 9 20 3 3 3 3 3 3 4 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 5 6 7 6 7 7 22 8 10 10 11 13 13 12 14 14 9 15 15 12 16 16 11 17 17 8 18 19 18 19 19 9 20 21 20 21 21 107.0617 108.1954 105.0956 120.8201 107.8414 106.7995 115.4041 121.1709 118.8341 119.995 120.0066 121.3474 118.646 119.9981 120.0076 119.9942 119.9946 121.1514 118.854 119.9988 120.9034 119.0977 120.0068 120.7158 119.2773 109.4805 109.1598 105.4067 115.5229 110.7667 105.9857 109.5407 107.1412 107.179 112.174 112.2331 108.3255 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 7 4 4 5 5 6 6 3 3 10 10 3 3 8 8 7 7 13 13 7 7 7 11 11 11 12 12 14 14 10 10 14 14 10 10 10 12 12 12 8 8 16 16 3 3 3 3 3 3 3 3 3 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 4 4 4 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 13 13 10 10 10 10 12 12 12 12 14 14 14 14 14 14 12 12 12 12 22 22 22 8 10 8 10 8 10 11 13 11 13 9 15 9 15 12 16 12 16 1 18 19 1 18 19 7 15 7 15 11 17 11 17 2 20 21 2 20 21 9 17 9 17 -53.1605 175.1558 61.3417 69.999 -109.995 -176.0435 3.9625 -44.7897 135.2163 -179.9875 -0.0541 0.0064 179.9399 179.9941 0.0765 0.0001 -179.9176 -0.0065 -179.9241 -179.9417 0.1407 90.064 -33.6246 -154.1179 -90.0017 146.3098 25.8165 -0.0065 179.9131 179.8953 -0.1851 0.0064 179.9145 -179.8954 0.0127 -89.8983 151.2615 29.0265 90.0035 -28.8367 -151.0718 0.0001 -179.9094 179.9192 0.0097 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 114 132 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= 5253 NPrTT= 25487 LenC2= 5003 LenP2D= 16751. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 166 RedAO= T EigKep= 5.56D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00237 0.00427 0.00744 0.00954 0.01604 0.01681 0.01792 0.02114 0.02156 0.02159 0.02162 0.02186 0.02282 0.06711 0.06996 0.07316 0.07549 0.09715 0.11272 0.11878 0.15441 0.15690 0.15976 0.16004 0.16006 0.16038 0.16058 0.16162 0.16409 0.16931 0.17575 0.20979 0.22003 0.22285 0.22778 0.23219 0.23774 0.24920 0.25015 0.26994 0.30037 0.31293 0.33557 0.34128 0.34285 0.34341 0.35061 0.35170 0.35201 0.35476 0.36431 0.42430 0.44166 0.45984 0.46414 0.48248 0.50273 0.51512 0.61583 0.90312 RFO step: Lambda=-2.64777030D-07. 1 2 3 0.00218782 0.00000307 0.00000000 0.00000289 0.00000012 0.00000012 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 3.86445 3.88391 3.52330 3.05607 3.05492 3.57531 1.89264 2.67118 2.64920 2.68986 2.84058 2.67627 2.68407 2.83180 2.07107 2.65625 2.07022 2.07066 2.07223 2.07690 2.07725 2.07618 1.91584 1.87462 1.64745 2.09071 1.90130 1.98107 1.87848 2.11829 1.98983 2.17495 2.01238 2.17848 2.09214 2.06795 2.10102 2.11406 2.07304 2.09188 2.11825 2.12506 2.06275 2.09530 2.11296 2.08196 2.08822 1.93274 1.82194 1.81030 1.99823 1.94972 1.93738 1.94213 1.80610 1.81286 1.97521 1.97790 1.93521 1.17334 -1.12622 3.12688 1.19481 -1.93112 -3.12238 0.03488 -0.74491 2.41235 -3.12020 0.00086 0.00401 3.12506 3.12740 -0.01697 0.00206 3.14088 -0.00498 -3.13308 -3.12713 0.02796 1.86513 -0.18870 -2.40964 -1.29787 2.93149 0.71054 -0.00716 3.13724 -3.13005 0.01436 0.00626 3.13812 3.12901 -0.02232 -1.66781 2.59031 0.36756 1.49299 -0.53208 -2.75482 -0.00001 -3.13183 3.12785 -0.00398 -0.00006 -0.00002 0.00020 -0.00023 -0.00006 -0.00003 0.00001 -0.00002 -0.00003 -0.00005 -0.00004 0.00000 -0.00004 -0.00004 -0.00001 -0.00003 0.00000 -0.00001 -0.00005 -0.00003 -0.00001 -0.00001 0.00000 0.00005 -0.00006 0.00001 -0.00001 -0.00001 0.00010 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00004 0.00002 0.00001 0.00001 0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00003 -0.00003 -0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00019 -0.00021 0.00078 -0.00048 -0.00017 -0.00017 0.00005 0.00012 0.00005 -0.00009 0.00008 0.00000 -0.00005 -0.00001 0.00005 0.00001 0.00001 0.00001 -0.00011 -0.00002 0.00001 0.00002 -0.00012 -0.00021 0.00031 0.00006 -0.00004 0.00004 -0.00026 0.00012 0.00003 -0.00015 0.00002 0.00001 -0.00003 -0.00002 0.00002 0.00000 0.00011 -0.00006 -0.00004 0.00008 -0.00005 -0.00004 -0.00004 0.00003 0.00001 0.00016 0.00001 -0.00013 -0.00004 0.00003 -0.00003 0.00008 0.00009 0.00005 -0.00008 -0.00009 -0.00001 0.00199 0.00217 0.00205 -0.00099 -0.00098 -0.00100 -0.00098 -0.00092 -0.00091 0.00010 -0.00027 0.00008 -0.00029 -0.00017 0.00012 -0.00016 0.00014 -0.00003 -0.00024 0.00032 0.00011 -0.00077 -0.00087 -0.00082 -0.00116 -0.00125 -0.00121 0.00017 -0.00013 -0.00003 -0.00033 -0.00012 -0.00008 0.00008 0.00012 0.00145 0.00134 0.00151 0.00125 0.00114 0.00131 0.00005 0.00001 0.00027 0.00023 0.00002 0.00003 0.00006 -0.00024 0.00002 0.00007 -0.00004 0.00000 -0.00011 -0.00006 -0.00015 0.00005 0.00000 -0.00002 -0.00002 0.00003 0.00002 -0.00001 0.00004 -0.00004 -0.00002 0.00000 0.00030 0.00006 -0.00045 0.00009 -0.00014 0.00006 0.00053 -0.00002 0.00002 0.00001 0.00004 0.00003 -0.00005 0.00000 0.00001 -0.00001 -0.00001 0.00007 -0.00007 -0.00003 0.00006 -0.00002 -0.00001 0.00006 -0.00005 -0.00015 0.00029 0.00014 -0.00005 -0.00008 -0.00010 -0.00003 0.00001 -0.00010 -0.00002 0.00011 0.00000 -0.00056 -0.00094 -0.00084 0.00008 -0.00020 0.00018 -0.00010 0.00022 -0.00005 -0.00050 0.00034 -0.00019 0.00065 0.00045 0.00010 0.00016 -0.00019 0.00015 0.00025 -0.00065 -0.00054 -0.00310 -0.00333 -0.00307 -0.00223 -0.00246 -0.00220 -0.00008 0.00027 -0.00002 0.00033 0.00005 0.00012 -0.00001 0.00006 0.00217 0.00218 0.00210 0.00223 0.00224 0.00216 -0.00009 -0.00015 -0.00019 -0.00026 -0.00018 -0.00018 0.00084 -0.00072 -0.00016 -0.00011 0.00001 0.00011 -0.00006 -0.00014 -0.00008 0.00004 -0.00005 -0.00003 0.00003 0.00004 0.00003 -0.00001 -0.00007 -0.00006 -0.00001 0.00002 0.00018 -0.00015 -0.00014 0.00015 -0.00018 0.00009 0.00027 0.00010 0.00005 -0.00015 0.00006 0.00003 -0.00009 -0.00002 0.00003 -0.00002 0.00010 0.00001 -0.00011 0.00005 0.00001 -0.00006 -0.00005 0.00009 -0.00004 0.00001 0.00030 0.00000 -0.00009 -0.00006 -0.00013 0.00005 0.00011 -0.00005 -0.00010 0.00001 -0.00001 0.00143 0.00123 0.00122 -0.00091 -0.00118 -0.00082 -0.00108 -0.00070 -0.00096 -0.00040 0.00007 -0.00010 0.00036 0.00028 0.00022 0.00000 -0.00005 0.00012 0.00001 -0.00032 -0.00043 -0.00387 -0.00420 -0.00389 -0.00338 -0.00371 -0.00341 0.00008 0.00014 -0.00005 0.00000 -0.00007 0.00003 0.00007 0.00017 0.00362 0.00352 0.00360 0.00348 0.00338 0.00346 -0.00004 -0.00014 0.00007 -0.00003 3.86427 3.88373 3.52414 3.05535 3.05476 3.57520 1.89265 2.67130 2.64915 2.68972 2.84051 2.67631 2.68402 2.83177 2.07109 2.65629 2.07025 2.07066 2.07216 2.07684 2.07724 2.07620 1.91602 1.87446 1.64731 2.09086 1.90111 1.98116 1.87875 2.11840 1.98987 2.17480 2.01244 2.17851 2.09206 2.06793 2.10106 2.11405 2.07314 2.09189 2.11814 2.12511 2.06276 2.09524 2.11291 2.08205 2.08818 1.93275 1.82223 1.81030 1.99814 1.94967 1.93725 1.94218 1.80621 1.81281 1.97511 1.97792 1.93520 1.17477 -1.12500 3.12809 1.19389 -1.93230 -3.12319 0.03380 -0.74561 2.41139 -3.12060 0.00093 0.00390 3.12542 3.12768 -0.01674 0.00206 3.14083 -0.00486 -3.13307 -3.12745 0.02753 1.86126 -0.19289 -2.41354 -1.30125 2.92778 0.70713 -0.00708 3.13738 -3.13010 0.01436 0.00619 3.13816 3.12907 -0.02215 -1.66419 2.59383 0.37117 1.49647 -0.52870 -2.75136 -0.00004 -3.13197 3.12792 -0.00401 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000230 0.000037 0.009355 0.002188 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.784505e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 2 3 3 3 3 4 7 7 8 8 9 9 9 10 11 11 12 13 13 14 14 13 14 4 5 6 7 22 8 10 11 13 10 12 14 15 12 16 17 18 19 20 21 2.045 2.0553 1.8644 1.6172 1.6166 1.892 1.0015 1.4135 1.4019 1.4234 1.5032 1.4162 1.4203 1.4985 1.096 1.4056 1.0955 1.0957 1.0966 1.099 1.0992 1.0987 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 4 4 4 5 5 6 3 3 3 8 7 7 11 10 10 12 7 7 9 8 8 12 9 9 11 1 1 1 8 8 18 2 2 2 9 9 20 3 3 3 3 3 3 4 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 5 6 7 6 7 7 22 8 10 10 11 13 13 12 14 14 9 15 15 12 16 16 11 17 17 8 18 19 18 19 19 9 20 21 20 21 21 109.7698 107.4076 94.3917 119.7889 108.9363 113.5068 107.6291 121.3693 114.0087 124.6153 115.3009 124.8178 119.8709 118.4846 120.3797 121.1269 118.7766 119.8561 121.3671 121.757 118.1868 120.0517 121.0638 119.2876 119.6463 110.738 104.3892 103.7225 114.4903 111.7108 111.0035 111.276 103.482 103.8694 113.1712 113.3255 110.8795 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 6 7 4 4 5 5 6 6 3 3 10 10 3 3 8 8 7 7 13 13 7 7 7 11 11 11 12 12 14 14 10 10 14 14 10 10 10 12 12 12 8 8 16 3 3 3 3 3 3 3 3 3 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 4 4 4 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 13 13 10 10 10 10 12 12 12 12 14 14 14 14 14 14 12 12 12 22 22 22 8 10 8 10 8 10 11 13 11 13 9 15 9 15 12 16 12 16 1 18 19 1 18 19 7 15 7 15 11 17 11 17 2 20 21 2 20 21 9 17 9 67.2275 -64.5278 179.1568 68.4573 -110.6451 -178.8991 1.9985 -42.6801 138.2175 -178.7741 0.0492 0.2296 179.0529 179.1866 -0.9721 0.1179 179.9591 -0.2852 -179.5122 -179.1713 1.6018 106.8643 -10.8114 -138.0624 -74.3625 167.9618 40.7109 -0.4105 179.7508 -179.3387 0.8225 0.3589 179.8013 179.2788 -1.2788 -95.5584 148.4136 21.0599 85.542 -30.4859 -157.8397 -0.0004 -179.4409 179.2123 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 335.95679999999993 AuxInfo=1/0/N:12,11,10,14,13,9,8,7,2,1,4,5,6,3/E:(12,13)/CRV:1.3,2.3,3.3,6.3,7.3,8.3,12.1,13.1/rA:22BrBrSOO1O1C3C3C3C3C3C3CCHHHHHHHH/rB:;;s3;s3;s3;s3;s7;;s7s9;s8;s9s11;s1s8;s2s9;s10;s11;s12;s13;s13;s14;s14;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.072521 0.000000 3.891221 6.053421 0.000000 4.600328 7.228798 1.633890 0.000000 5.175183 5.839292 1.454507 2.485905 0.000000 2.965722 6.738065 1.453424 2.503019 2.528683 0.000000 3.607041 4.768251 1.750104 2.687350 2.595819 2.577915 0.000000 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4.106752 1.099047 6.353401 5.516318 2.563358 4.813432 1.809511 0.000000 7.431275 2.546742 6.162832 6.681881 6.160696 7.409742 4.564182 4.919681 2.179493 3.409619 4.115473 2.735979 6.389150 1.099233 3.757044 4.824691 2.546134 7.034139 6.690760 0.000000 7.544977 2.552211 5.253679 5.955074 4.843670 6.618406 4.073138 4.923814 2.180924 2.689099 4.619780 3.447495 6.407154 1.098668 2.496862 5.576996 3.783380 6.804351 6.929227 1.810038 0.000000 5.736214 8.310544 2.368611 1.001544 3.077771 3.008993 3.663170 4.245754 5.760410 4.546382 5.514518 6.150774 4.121923 6.896782 4.566665 6.208969 7.193567 3.279992 4.620521 7.588422 6.739637 0.000000 0.4310753 0.1697292 0.1371695 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= 165 165 165 165 165 MxSgAt= 22 MxSgA2= 22. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F 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= 5253 NPrTT= 25487 LenC2= 4960 LenP2D= 16399. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 166 RedAO= T EigKep= 6.38D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 163 163 163 163 164 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -958.614155665421 -958.550428017676 0.063727647744 -958.971134733499 -0.420706715823 -959.038560148698 -0.067425415198 -959.130407880973 -0.091847732275 -959.136802231797 -0.006394350824 -959.138967376647 -0.002165144850 -959.139216621372 -0.000249244725 -959.139244282139 -0.000027660767 -959.139245842899 -0.000001560760 -959.139246093221 -0.000000250322 -959.139246113041 -0.000000019820 -959.139246114454 -0.000000001413 -959.139246114940 -0.000000000486 -959.139246114989 -0.000000000049 -959.139246114980 0.000000000009 -959.139246115 16 9.397923708636e+02 -4.240913240257e+03 1.344199335630e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502493. IVT= 103254 IEndB= 103254 NGot= 939524096 MDV= 843350252 LenX= 843350252 LenY= 843322255 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -1.60550428e+00 8.22319492e-01 2.53547945e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 35 16 8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.009304552 0.014507117 -0.024333006 -0.014461829 -0.001246167 -0.026490931 -0.052183551 0.042111437 0.034519515 0.047258809 0.008615351 0.075519129 -0.058697534 -0.156825101 -0.030963499 0.108052089 0.066101013 -0.098200745 -0.044300101 0.019982449 0.015336779 0.022792142 0.010016135 0.002864216 -0.011979361 -0.004791475 0.002795290 0.001913059 -0.010750915 -0.000608218 -0.010030159 0.005095887 0.001396928 -0.000499799 0.011007262 0.002361812 -0.000594950 0.008324870 0.022159314 0.005598976 -0.002697756 0.021751580 0.002354257 -0.006771408 -0.001923850 0.004011137 0.004774224 0.000262277 -0.005994481 0.002030035 0.000597057 0.004426447 -0.006947296 -0.003353409 -0.002542626 0.003876808 0.001465415 -0.003159395 0.003188602 0.001071950 -0.000099417 -0.004781717 -0.000535899 -0.001168266 -0.004819357 0.004308293 0.156825101 0.033790435 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -959.227388028734 -959.227416547692 -0.000028518958 -959.227398084002 0.000018463689 -959.227417383863 -0.000019299861 -959.227418092092 -0.000000708228 -959.227418207307 -0.000000115216 -959.227418224001 -0.000000016693 -959.227418224596 -0.000000000595 -959.227418224696 -0.000000000100 -959.227418224704 -0.000000000008 -959.227418225 10 9.378594071807e+02 -4.140363438380e+03 1.295505232253e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502493. IVT= 103254 IEndB= 103254 NGot= 939524096 MDV= 843350252 LenX= 843350252 LenY= 843322255 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= 13861 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 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 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 -88.337118 -18.819431 -18.801959 -18.801248 -9.994755 -9.980894 -9.980417 -9.975660 -9.970254 -9.961946 -9.955809 -9.955481 -7.927588 -5.947192 -5.946304 -5.944662 -1.020376 -0.934984 -0.917399 -0.844847 -0.788542 -0.761297 -0.744994 -0.726980 -0.673382 -0.666203 -0.618754 -0.593480 -0.564333 -0.503370 -0.494685 -0.483861 -0.466896 -0.438405 -0.431459 -0.421898 -0.419080 -0.407801 -0.391621 -0.387637 -0.380564 -0.369705 -0.357709 -0.345169 -0.302711 -0.294497 -0.284053 -0.280223 -0.273431 -0.270125 -0.262966 -0.255214 -0.254897 -0.249791 -0.247806 -0.139174 -0.122544 -0.101049 -0.074969 -0.066944 -0.033354 -0.023384 -0.002863 0.026458 0.030901 0.034698 0.035825 0.044436 0.056385 0.059656 0.076293 0.090559 0.100443 0.113187 0.124424 0.128701 0.135185 0.142036 0.152526 0.174857 0.193910 0.219363 0.226565 0.239848 0.249355 0.256014 0.280311 0.290588 0.301750 0.311759 0.323945 0.325287 0.334367 0.335845 0.353117 0.365225 0.369631 0.377090 0.382388 0.405212 0.408161 0.415509 0.418771 0.427418 0.449163 0.451374 0.460879 0.466013 0.488479 0.498590 0.518797 0.521399 0.531079 0.554024 0.574921 0.580475 0.594415 0.621650 0.635297 0.650151 0.686146 0.718708 0.720015 0.740852 0.771180 0.778456 0.791010 0.805273 0.832740 0.870116 0.891502 0.932131 0.933160 0.950174 1.012168 1.019541 1.040218 1.085482 1.100359 1.102671 1.139135 1.197108 1.222750 1.255217 1.294371 1.387269 1.404222 1.584595 4.998610 5.040275 5.078101 6.076489 6.414526 7.344153 22.251258 22.482828 22.526443 22.556337 22.588656 22.638781 22.651078 22.747281 41.336891 41.394730 41.435316 191.565970 121.098297 29.119368 29.118072 29.118273 15.952453 15.955134 15.957506 15.957150 15.955493 15.953154 15.954289 15.954575 18.408066 17.470539 17.476395 17.477526 2.583868 2.775669 2.870170 1.511111 1.245125 0.952906 1.626825 1.044862 1.707610 1.927084 1.456662 1.563016 1.710279 1.644324 1.751363 1.518017 1.693228 1.388139 2.393873 1.279892 1.158725 1.028099 1.437627 1.896018 1.003670 1.523776 1.448721 1.007614 2.183757 2.043563 1.788660 1.991564 1.645574 1.595628 2.456018 0.744403 0.798394 0.784902 0.822679 3.170847 1.624445 2.022168 1.452473 2.371262 1.543236 2.864770 2.822069 0.940046 0.469546 1.294089 0.360755 0.477070 0.460557 0.470960 1.312792 1.106735 0.964759 1.284493 1.248826 1.269338 1.225933 1.354721 1.373063 1.300736 1.073484 1.302421 1.124246 1.286425 1.198902 1.352660 1.173577 1.632345 1.632351 1.444114 1.919159 1.947269 2.233207 1.792571 1.851401 2.054376 1.772195 1.752578 1.982917 1.738703 1.850023 1.410051 1.836004 1.986520 1.375910 1.354362 1.249890 1.502794 1.577719 1.850975 2.237476 2.245974 2.108684 2.504321 2.700725 3.089619 2.541691 2.014914 2.425689 2.183751 2.593920 2.340557 2.716749 2.448181 2.693592 2.539945 2.537191 2.875433 2.701511 2.883185 3.077608 2.976514 3.024236 3.012922 2.939378 3.117581 2.911989 2.841489 2.710686 2.972083 2.843574 2.707590 3.011483 3.066280 4.177962 4.386746 3.321821 4.798998 13.805059 13.879478 13.863827 3.169808 3.246839 29.389996 57.399321 57.413772 57.406483 57.396694 57.390431 57.390156 57.398095 57.385015 105.860776 105.855182 105.851976 495.369625 9.378594071807D+02 PT2623.500S 2017-06-29T04:52:08.000+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 Br S O O O C C C C C C C C H H H H H H H H 0.076171 0.051985 1.164565 -0.583999 -0.539390 -0.484559 -0.370904 0.592071 0.556855 -0.374846 -0.319155 -0.361355 -0.927496 -0.914457 0.302435 0.259988 0.256243 0.327800 0.294970 0.294474 0.297412 0.401192 0.00000 -9.98089 -9.98042 -9.97566 -9.97025 -9.96195 -9.95581 -9.95548 -7.92759 -5.94719 -5.94630 -5.94466 -1.02038 -0.93498 -0.91740 -0.84485 -0.78854 -0.76130 -0.74499 -0.72698 -0.67338 -0.66620 -0.61875 -0.59348 -0.56433 -0.50337 -0.49469 -0.48386 -0.46690 -0.43840 -0.43146 -0.42190 -0.41908 -0.40780 -0.39162 -0.38764 -0.38056 -0.36971 -0.35771 -0.34517 -0.30271 -0.29450 -0.28405 -0.28022 -0.27343 -0.27013 -0.26297 -0.25521 -0.25490 -0.24979 -0.24781 -0.13917 -0.12254 -0.10105 -0.07497 -0.06694 -0.03335 -0.02338 -0.00286 0.02646 0.03090 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0.11925 -0.01227 0.04186 0.13203 -0.31523 0.15401 0.12861 0.37701 0.01236 0.01270 0.00707 -0.02700 -0.00824 0.05247 -0.00404 -0.00167 0.00085 0.00067 0.00097 0.00395 0.00004 -0.00479 -0.00803 -0.00571 -0.01552 0.00927 0.00006 0.00136 -0.00016 -0.00013 0.00030 0.00015 0.00005 0.00010 0.00010 0.00006 0.00019 0.00003 0.00098 0.00011 0.00100 0.00110 0.00015 0.01579 -0.00148 -0.00776 0.00405 0.00539 0.01364 0.00102 -0.01957 -0.02467 -0.00648 -0.01220 0.02828 -0.07446 0.05079 -0.05402 -0.00466 0.00185 0.00699 -0.00493 0.00530 0.02058 -0.05806 -0.08454 0.00054 -0.03880 0.02721 0.00728 0.00231 0.00273 0.03401 -0.00770 -0.00495 0.00500 -0.00180 0.00672 0.00221 -0.01113 -0.00904 0.09743 0.02679 -0.03716 0.01245 -0.03347 -0.02981 0.01334 0.04461 0.51413 -0.30417 1.27204 0.01764 -0.12247 -0.31632 0.37077 -0.07678 0.05159 -0.11052 -0.02906 0.01347 0.06268 -0.00061 0.02540 -0.03230 -0.08365 0.02457 -0.10122 -0.07659 -0.05389 -0.00408 -0.01204 -0.10177 0.07829 0.01653 -0.05288 -0.03598 0.03397 -0.01562 -0.01471 -0.01555 0.04328 -0.01370 0.02086 0.09921 0.11905 0.11820 -0.06168 0.12904 0.05864 0.00598 0.08719 0.02416 -0.02496 0.04672 -0.10659 -0.19170 -0.11465 0.00216 -0.04698 0.03606 -0.03230 0.07441 0.03619 0.02407 0.01510 0.04435 0.09192 -0.18757 -0.30428 -0.43806 0.78286 -0.32198 -1.36796 0.54014 -0.71873 0.20517 0.03261 -0.18703 0.07268 -0.13399 0.09795 0.04322 -0.00713 -0.10658 -0.10875 0.20939 -0.10195 -0.08316 0.23840 -0.32312 0.10377 0.06774 0.02339 -0.13486 -0.03651 -0.01595 -0.09702 -0.11917 -0.04142 -0.01312 0.00360 -0.00146 -0.00201 -0.00053 0.00107 0.00218 -0.00252 -0.07006 -0.01171 -0.01999 -0.01208 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 3 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 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 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 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 1.21617 0.77054 1.34884 1.25197 1.04052 0.55336 0.45180 0.27968 0.02594 0.02947 0.02266 1.21634 0.76997 1.28447 1.36251 0.99292 0.49881 0.55710 0.24595 0.02560 0.02716 0.02092 0.74108 1.22731 0.97851 1.00438 1.15715 0.57854 1.79749 1.79727 1.79488 0.20877 0.20833 0.21003 0.70796 0.71066 0.66156 0.42695 0.38025 0.45472 1.13265 0.85921 0.96373 0.95988 1.14183 1.21074 0.98625 0.41524 0.49960 0.40118 1.13289 0.85883 0.98576 1.01084 1.16515 0.89300 1.19750 0.45512 0.31962 0.47636 1.13290 0.85884 0.98529 1.01730 1.01046 1.19814 1.04307 0.37774 0.46446 0.38484 1.17445 0.81373 0.74602 0.66565 0.83851 0.87285 0.85487 0.03586 -0.01589 0.24179 1.17441 0.81392 0.76082 0.37518 0.91855 0.89297 0.76865 -0.17146 -0.28630 0.18615 1.17441 0.81402 0.76006 0.37131 0.89498 0.91515 0.77317 -0.20507 -0.25295 0.21224 1.17437 0.81393 0.75374 0.58843 0.89827 0.97024 0.75040 0.01510 0.21591 0.20341 1.17440 0.81401 0.75713 0.55496 0.91022 0.94349 0.75484 -0.02807 0.17467 0.22452 1.17441 0.81402 0.75758 0.56011 0.94258 0.91991 0.74223 0.13617 0.07447 0.22003 1.17439 0.81410 0.71948 0.90928 0.91739 0.91508 0.77963 0.16069 0.28339 0.16943 1.17441 0.81411 0.72132 0.91114 0.88535 0.97317 0.74625 0.14986 0.31315 0.16889 0.50335 0.19436 0.51182 0.22949 0.51270 0.23626 0.50471 0.17664 0.50843 0.19500 0.50893 0.19872 0.50940 0.19462 0.47279 0.14185 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 Br S O O O C C C C C C C C H H H H H H H H 0.009022 -0.001758 0.954156 -0.570297 -0.495064 -0.473033 -0.227826 0.567111 0.542692 -0.383782 -0.280173 -0.341495 -0.842854 -0.857644 0.302296 0.258689 0.251038 0.318649 0.296569 0.292355 0.295984 0.385364 0.00000 -7.98840742e-01 7.25732689e-01 1.95187554e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.0305 1.8446 4.9612 5.6691 -109.7152 -110.2152 -112.7824 -4.1351 2.0327 -0.2094 1.1890 0.6891 -1.8781 -4.1351 2.0327 -0.2094 61.6337 -8.7077 54.5558 0.9137 -25.2117 87.8700 14.2873 -11.0273 45.8892 -6.7968 -4248.5996 -1971.9665 -680.8130 -305.5632 -148.0173 -217.2553 97.2418 -121.2678 84.3561 -962.8850 -774.1292 -407.8240 -19.4307 -17.5185 -68.8528 0 -959.2274182 8.79E-9 5.784E-5 0.8840071,0.5123362,-1.3963432,-3.0743203,1.5112749,-0.1556933 C01 [X(C8H8Br2O3S1)] -0.7988407 0.7257327 1.9518755 @ -0.000022049 -0.000039756 0.000041086 0.000011808 -0.000006575 0.000020058 -0.000097437 -0.000185684 -0.000271634 0.000051802 -0.000003346 0.000138725 0.000075566 0.000214771 0.000033356 -0.000064842 -0.000011301 0.000006270 0.000008947 -0.000012319 0.000014581 -0.000022479 0.000010136 0.000000601 -0.000026749 0.000007397 0.000004403 0.000049294 0.000017689 -0.000026381 0.000030744 -0.000042689 -0.000002854 -0.000003211 -0.000020165 0.000015007 0.000009619 0.000009234 -0.000033642 0.000025285 0.000009211 0.000015916 -0.000017532 0.000008629 -0.000008424 -0.000005709 0.000000787 0.000005632 0.000013096 0.000000853 0.000005508 -0.000035953 0.000041274 0.000028663 0.000012263 -0.000018914 -0.000020961 0.000004943 0.000004452 -0.000019700 -0.000005430 0.000008766 0.000005834 0.000008025 0.000007550 0.000047956 335.95679999999993 AuxInfo=1/0/N:12,11,10,14,13,9,8,7,2,1,4,5,6,3/E:(12,13)/CRV:1.3,2.3,3.3,6.3,7.3,8.3,12.1,13.1/rA:22BrBrSOO1O1C3C3C3C3C3C3CCHHHHHHHH/rB:;;s3;s3;s3;s3;s7;;s7s9;s8;s9s11;s1s8;s2s9;s10;s11;s12;s13;s13;s14;s14;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000096635 EM64L-G09RevD.01 29-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C8H8Br2O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 335.95679999999993 0 1 AuxInfo=1/0/N:12,11,10,14,13,9,8,7,2,1,4,5,6,3/E:(12,13)/CRV:1.3,2.3,3.3,6.3,7.3,8.3,12.1,13.1/rA:22BrBrSOO1O1C3C3C3C3C3C3CCHHHHHHHH/rB:;;s3;s3;s3;s3;s7;;s7s9;s8;s9s11;s1s8;s2s9;s10;s11;s12;s13;s13;s14;s14;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30281.inp" -scrdir="/scratch/" chk=000096635-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 000096635 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 79 79 32 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 78.9183361 78.9183361 31.9720718 15.9949146 15.9949146 15.9949146 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 3 3 0 0 0 0 0 0 0 0 0 0 0 0 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| 0.000265 0.000066 0.070589 0.014723 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.808844e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 947.7713448264 166 370 166 55 55 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 0 335.95679999999993 AuxInfo=1/0/N:12,11,10,14,13,9,8,7,2,1,4,5,6,3/E:(12,13)/CRV:1.3,2.3,3.3,6.3,7.3,8.3,12.1,13.1/rA:22BrBrSOO1O1C3C3C3C3C3C3CCHHHHHHHH/rB:;;s3;s3;s3;s3;s7;;s7s9;s8;s9s11;s1s8;s2s9;s10;s11;s12;s13;s13;s14;s14;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.398248 0.000000 4.515110 6.328676 0.000000 5.108903 7.472931 1.864450 0.000000 5.987457 6.123770 1.617205 2.851536 0.000000 3.826916 7.272407 1.616593 2.809442 2.797568 0.000000 3.936927 4.958309 1.891972 2.756078 2.860204 2.938160 0.000000 2.935714 5.488385 2.891697 3.307678 4.174585 3.425406 1.413530 0.000000 5.463785 2.950401 4.118296 4.828496 4.400891 5.262644 2.425391 2.887691 0.000000 5.101446 3.791923 2.775469 3.682556 2.997944 4.040205 1.401897 2.492942 1.416221 0.000000 3.539761 4.905027 4.178851 4.533842 5.249311 4.800237 2.396656 1.423415 2.460389 2.821373 0.000000 4.783858 3.695393 4.657139 5.159293 5.343002 5.554595 2.768568 2.471435 1.420350 2.437572 1.405625 0.000000 2.044979 6.922340 3.278917 3.359025 4.835900 3.215676 2.585335 1.503172 4.390321 3.887779 2.533165 3.836923 0.000000 6.892083 2.055275 5.291747 6.021536 5.192290 6.526170 3.804518 4.386158 1.498525 2.529390 3.835635 2.542340 5.888644 0.000000 5.944181 3.895417 2.826497 3.857316 2.426412 4.207225 2.167068 3.468903 2.196048 1.095961 3.916825 3.445001 4.752236 2.767698 0.000000 3.400747 5.661102 5.055985 5.255508 6.250740 5.472690 3.392683 2.167807 3.450691 3.916849 1.095513 2.172146 2.710851 4.713132 5.012285 0.000000 5.474022 3.686026 5.752635 6.196527 6.392835 6.622334 3.864284 3.456813 2.177331 3.430519 2.167985 1.095750 4.700879 2.750652 4.355866 2.496249 0.000000 2.549308 7.519769 2.773236 2.691086 4.389096 2.493472 2.777013 2.197412 4.962507 4.173664 3.469850 4.658892 1.096579 6.439559 4.850643 3.777628 5.607337 0.000000 2.540897 7.516655 4.196071 3.873378 5.737162 4.215688 3.396066 2.165571 4.885387 4.590264 2.740957 4.106752 1.099047 6.353401 5.516318 2.563359 4.813433 1.809511 0.000000 7.431275 2.546743 6.162832 6.681881 6.160696 7.409742 4.564182 4.919680 2.179493 3.409619 4.115472 2.735979 6.389150 1.099233 3.757044 4.824691 2.546134 7.034139 6.690760 0.000000 7.544978 2.552212 5.253680 5.955075 4.843670 6.618406 4.073139 4.923815 2.180925 2.689100 4.619781 3.447496 6.407155 1.098668 2.496862 5.576997 3.783381 6.804352 6.929228 1.810039 0.000000 5.736215 8.310545 2.368612 1.001544 3.077771 3.008993 3.663170 4.245755 5.760410 4.546382 5.514518 6.150774 4.121923 6.896782 4.566665 6.208969 7.193568 3.279993 4.620521 7.588422 6.739638 0.000000 C8H8Br2O3S 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 0 335.95679999999993 AuxInfo=1/0/N:12,11,10,14,13,9,8,7,2,1,4,5,6,3/E:(12,13)/CRV:1.3,2.3,3.3,6.3,7.3,8.3,12.1,13.1/rA:22BrBrSOO1O1C3C3C3C3C3C3CCHHHHHHHH/rB:;;s3;s3;s3;s3;s7;;s7s9;s8;s9s11;s1s8;s2s9;s10;s11;s12;s13;s13;s14;s14;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.4310753 0.1697292 0.1371694 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= 5253 NPrTT= 25487 LenC2= 4960 LenP2D= 16399. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 166 RedAO= T EigKep= 6.38D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 164 164 164 164 164 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -958.664612573558 -958.353052840760 0.311559732798 -958.586383781133 -0.233330940373 -958.170978610236 0.415405170897 -959.218882689766 -1.047904079530 -959.186661227349 0.032221462416 -959.202521353767 -0.015860126418 -959.225482727943 -0.022961374176 -959.227282872680 -0.001800144737 -959.227394437703 -0.000111565023 -959.227401252909 -0.000006815205 -959.227403017814 -0.000001764906 -959.227403435741 -0.000000417927 -959.227403470502 -0.000000034761 -959.227403475812 -0.000000005310 -959.227403476384 -0.000000000572 -959.227403476440 -0.000000000056 -959.227403476435 0.000000000005 -959.227403476 18 9.378595875231e+02 -4.140363633103e+03 1.295505297277e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=98502761. IVT= 103522 IEndB= 103522 NGot= 939524096 MDV= 843349984 LenX= 843349984 LenY= 843321987 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= 13861 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= 939523706 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=98406098. 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= 13861 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. 66 vectors produced by pass 0 Test12= 8.85D-15 1.45D-09 XBig12= 5.07D+02 8.14D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.85D-15 1.45D-09 XBig12= 2.75D+02 3.72D+00. 66 vectors produced by pass 2 Test12= 8.85D-15 1.45D-09 XBig12= 9.21D-01 2.03D-01. 66 vectors produced by pass 3 Test12= 8.85D-15 1.45D-09 XBig12= 6.81D-04 3.34D-03. 57 vectors produced by pass 4 Test12= 8.85D-15 1.45D-09 XBig12= 1.78D-07 4.10D-05. 10 vectors produced by pass 5 Test12= 8.85D-15 1.45D-09 XBig12= 2.20D-11 4.10D-07. 3 vectors produced by pass 6 Test12= 8.85D-15 1.45D-09 XBig12= 3.06D-15 7.52D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 334 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 159.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 209.608 1.365 151.298 0.215 0.596 117.844 399.645 42.045 300.881 2.224 0.135 267.484 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1104.300S 2017-06-29T04:57:07.000+02:00 -88.33712 -18.81944 -18.80197 -18.80125 -9.99474 -9.98089 -9.98042 -9.97566 -9.97025 -9.96194 -9.95580 -9.95547 -7.92759 -5.94719 -5.94630 -5.94466 -1.02038 -0.93499 -0.91740 -0.84484 -0.78854 -0.76129 -0.74499 -0.72698 -0.67338 -0.66620 -0.61875 -0.59348 -0.56433 -0.50337 -0.49468 -0.48386 -0.46689 -0.43840 -0.43146 -0.42190 -0.41908 -0.40780 -0.39162 -0.38764 -0.38056 -0.36970 -0.35771 -0.34516 -0.30272 -0.29450 -0.28405 -0.28023 -0.27343 -0.27013 -0.26297 -0.25522 -0.25490 -0.24979 -0.24779 -0.13917 -0.12254 -0.10105 -0.07497 -0.06694 -0.03335 -0.02338 -0.00288 0.02648 0.03088 0.03469 0.03567 0.04443 0.05639 0.05964 0.07630 0.09055 0.10045 0.11318 0.12443 0.12870 0.13518 0.14205 0.15253 0.17486 0.19393 0.21939 0.22652 0.23988 0.24936 0.25603 0.28031 0.29061 0.30177 0.31180 0.32396 0.32531 0.33438 0.33587 0.35314 0.36526 0.36964 0.37712 0.38241 0.40520 0.40815 0.41551 0.41877 0.42743 0.44915 0.45136 0.46082 0.46602 0.48852 0.49859 0.51878 0.52142 0.53107 0.55404 0.57493 0.58048 0.59442 0.62171 0.63531 0.65017 0.68615 0.71872 0.72003 0.74089 0.77122 0.77846 0.79103 0.80528 0.83273 0.87012 0.89150 0.93213 0.93316 0.95020 1.01218 1.01953 1.04026 1.08548 1.10036 1.10269 1.13915 1.19709 1.22275 1.25524 1.29435 1.38727 1.40423 1.58458 4.99860 5.04029 5.07812 6.07650 6.41456 7.34416 22.25126 22.48283 22.52645 22.55634 22.58866 22.63879 22.65108 22.74729 41.33689 41.39473 41.43531 191.56597 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 Br S O O O C C C C C C C C H H H H H H H H 0.008995 -0.001819 0.954089 -0.570289 -0.495027 -0.473032 -0.227779 0.567234 0.542690 -0.383722 -0.280196 -0.341539 -0.842894 -0.857591 0.302254 0.258669 0.251055 0.318642 0.296567 0.292345 0.295983 0.385365 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 Br S O O O C C C C C C C C 0.008995 -0.001819 0.954089 -0.184924 -0.495027 -0.473032 -0.227779 0.567234 0.542690 -0.081468 -0.021527 -0.090484 -0.227685 -0.269263 0.00000 4.42071514e-01 -2.74996463e-01 2.16875462e+00 2.09607643e+02 1.36518729e+00 1.51298402e+02 2.15127225e-01 5.95766470e-01 1.17843963e+02 -9.3896 -2.5843 -0.0010 0.0010 0.0017 3.2702 24.8738 28.1326 33.6399 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 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3.7462 4.0246 1.1210 1.1138 3.0885 6.6947 7.0281 1.0576 1.0592 1.0883 1.0928 1.1108 1.0975 1.1090 1.0662 0.0036 0.0050 0.0140 0.0092 0.0373 0.0478 0.0747 0.1216 0.0573 0.1255 0.1626 0.0966 0.1477 0.2059 0.4998 0.3540 0.5112 0.4536 0.4900 0.7242 1.1252 1.9295 1.2129 0.8879 1.8239 1.2628 1.5437 4.4848 0.7076 0.9702 0.8926 0.7070 0.7349 7.3008 0.7935 1.7813 0.7741 0.8981 0.7946 0.9439 1.1261 1.0105 1.3706 4.6782 1.3511 4.1730 4.6977 1.4077 1.4125 4.0378 9.5367 10.8134 5.8721 5.9131 6.3157 6.3622 6.5077 6.4534 6.5589 7.6064 0.7626 0.4309 0.1041 0.1696 2.2503 2.2403 0.8239 2.6866 15.9135 15.3183 8.1001 27.8200 13.1227 79.2269 7.5230 13.6902 27.1053 3.6210 52.5823 2.6579 13.1926 151.1474 49.0560 27.4262 5.0537 8.1665 29.1143 44.7409 20.6084 14.7925 8.1869 0.4692 14.3173 93.5106 0.1445 6.5077 71.4504 8.8306 1.7089 2.8901 40.1502 28.9617 31.0179 2.9359 0.5849 8.2733 9.9313 6.9546 9.9120 7.3824 1.7761 0.9305 11.4952 5.7189 4.0770 8.4477 0.4012 8.2951 0.9210 48.7633 35 35 16 8 8 8 6 6 6 6 6 6 6 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