Gaussian 09 GINC-KIMIK2075 CBGUSER 000090378 EM64L-G09RevD.01 16-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 338.3687999999999 0 1 AuxInfo=1/0/N:13,15,9,10,11,8,16,12,14,7,1,4,2,3,5,6/E:(3,4)(15,16)/CRV:1.3,2.3,6.3,7.3,8.3,9.3/rA:24BrClClClOOCC3CCCC3C3C3C3C3HHHHHHHH/rB:;;;;;s5s6;s7;s5;s6s9;s1s7;s2s8;s8;s3s12;s13;s4s14s15;s9;s9;s10;s10;s11;s11;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30880.inp" -scrdir="/scratch/" chk=000090378.chk nprocshared=4 mem=3GB #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 000090378 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 79 35 35 35 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 78.9183361 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 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 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 1 2 3 4 5 5 6 6 7 7 8 8 9 9 9 10 10 11 11 12 13 13 14 15 15 11 12 14 16 7 9 7 10 8 11 12 13 10 17 18 19 20 21 22 14 15 23 16 16 24 1.9412 1.7369 1.7394 1.7303 1.4414 1.4265 1.442 1.4261 1.5217 1.5284 1.3968 1.3965 1.5013 1.0927 1.0952 1.0926 1.0955 1.0851 1.0971 1.3948 1.3949 1.0857 1.395 1.3949 1.0873 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 5 5 5 6 6 8 7 7 12 5 5 5 10 10 17 6 6 6 9 9 19 1 1 1 7 7 21 2 2 8 8 8 15 3 3 12 13 13 16 4 4 14 5 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 9 10 6 8 11 8 11 11 12 13 13 10 17 18 17 18 18 9 19 20 19 20 20 7 21 22 21 22 22 8 14 14 15 23 23 12 16 16 16 24 24 14 15 15 105.3709 105.0421 108.6099 110.4596 108.5674 110.8491 107.9053 110.3705 122.2066 118.0545 119.7389 103.3936 110.7498 108.0824 113.4517 111.6148 109.3141 103.0851 110.7822 108.207 113.4642 111.7102 109.3501 109.6317 107.7844 104.0403 119.8542 109.2508 105.0931 118.5445 121.3172 120.1382 120.1233 122.6674 117.2093 120.2761 119.7285 119.9954 120.0166 118.9968 120.9866 122.7112 117.3011 119.9876 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D59 D60 9 9 9 7 7 7 10 10 10 7 7 7 5 5 6 6 11 11 5 5 5 6 6 6 8 8 8 7 7 13 13 7 7 12 12 5 5 5 17 17 17 18 18 18 2 2 8 8 8 8 23 23 3 3 12 12 13 13 24 24 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 7 7 7 9 9 9 7 7 7 10 10 10 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 10 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 6 8 11 10 17 18 5 8 11 9 19 20 12 13 12 13 12 13 1 21 22 1 21 22 1 21 22 2 14 2 14 15 23 15 23 6 19 20 6 19 20 6 19 20 3 16 3 16 16 24 16 24 4 15 4 15 4 14 4 14 10.2607 132.0271 -106.8253 -29.4894 -151.339 88.9406 14.4075 -107.1206 131.9163 -31.9494 -153.6478 86.4907 -179.9107 0.0734 -59.4757 120.5085 60.0191 -119.9967 -62.7448 171.9001 50.6713 179.7189 54.3639 -66.865 58.4576 -66.8974 171.8737 -0.0001 179.9723 -179.9839 -0.0116 -179.9827 -0.0274 0.0019 179.9571 38.576 158.4441 -77.3886 158.5947 -81.5372 42.6302 -77.3713 42.4968 166.6642 0.0206 179.9907 -179.951 0.0191 0.0003 -179.9996 -179.9574 0.0427 -0.0334 179.9533 179.9963 -0.0169 179.9947 0.0073 -0.0054 -179.9928 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 139 144 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 24 24 24 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= 7626 NPrTT= 36657 LenC2= 6783 LenP2D= 21796. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 201 RedAO= T EigKep= 3.84D-04 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 139 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00388 0.00888 0.00981 0.01197 0.01545 0.02070 0.02141 0.02149 0.02151 0.02154 0.02156 0.02156 0.03208 0.04451 0.05241 0.05520 0.05684 0.05819 0.05912 0.06133 0.09073 0.09862 0.11068 0.11134 0.11221 0.12260 0.15026 0.15928 0.15983 0.16011 0.16366 0.17341 0.20473 0.22090 0.22420 0.22601 0.23404 0.24533 0.24961 0.25192 0.26195 0.27993 0.28771 0.30131 0.30756 0.32118 0.32266 0.34061 0.34071 0.34202 0.34486 0.34527 0.35119 0.35198 0.35546 0.35843 0.36184 0.39244 0.40059 0.40794 0.43059 0.44263 0.46172 0.46377 0.48268 0.56612 RFO step: Lambda=-7.22229212D-07. 1 2 3 0.00198090 0.00000372 0.00000000 0.00000246 0.00000078 0.00000078 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 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 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 D59 D60 3.80878 3.42971 3.40601 3.41773 2.79261 2.80335 2.81544 2.80562 2.90422 2.90910 2.68062 2.67493 2.90017 2.08028 2.09122 2.07928 2.09031 2.07456 2.07671 2.67966 2.65771 2.06288 2.67064 2.65767 2.06541 1.87715 1.85799 1.85297 1.88672 1.92769 1.94720 1.81270 2.02875 2.15023 2.07367 2.05922 1.79022 1.86422 1.92222 2.00158 1.95252 1.92556 1.78472 1.86249 1.92180 2.00124 1.95239 1.93252 1.96695 1.84945 1.84889 1.94022 1.91260 1.94349 2.11272 2.05693 2.11353 2.12346 2.05794 2.10178 2.10798 2.09346 2.08175 2.08548 2.10879 2.08891 2.11146 2.06902 2.10271 0.15898 2.25038 -1.79544 -0.51481 -2.62582 1.56610 0.27864 -1.77288 2.31194 -0.58714 -2.69436 1.49046 -2.96948 0.18488 -0.93841 2.21594 1.13531 -1.99352 -1.21193 2.99789 0.84210 3.09104 1.01768 -1.13811 0.94539 -1.12797 2.99943 -0.00902 3.13023 3.11991 -0.02403 -3.13628 0.00579 0.01741 -3.12371 0.67015 2.67832 -1.38576 2.68390 -1.59110 0.62800 -1.38945 0.61873 2.83783 0.01150 -3.12903 -3.12782 0.01483 -0.00153 -3.13850 3.13958 0.00260 0.00252 -3.13885 -3.14013 0.00170 3.13355 -0.00827 -0.01260 3.12876 -0.00007 -0.00002 -0.00017 0.00002 -0.00015 0.00009 0.00009 0.00011 0.00019 0.00000 0.00000 0.00007 0.00002 0.00004 0.00005 0.00001 0.00007 0.00007 0.00008 0.00003 0.00005 0.00001 0.00011 0.00006 0.00003 0.00007 -0.00006 0.00002 0.00009 -0.00008 -0.00005 0.00002 -0.00001 -0.00001 0.00006 -0.00005 -0.00006 0.00005 0.00000 0.00000 0.00003 -0.00002 0.00002 0.00000 -0.00001 -0.00002 0.00002 -0.00002 -0.00007 0.00000 0.00003 0.00002 0.00000 0.00002 0.00004 -0.00012 0.00009 0.00001 0.00000 -0.00001 -0.00008 0.00013 -0.00005 0.00002 0.00000 -0.00001 0.00000 0.00002 -0.00002 -0.00006 -0.00006 -0.00006 0.00003 0.00004 0.00004 0.00006 -0.00004 -0.00001 -0.00004 -0.00003 -0.00001 -0.00003 -0.00003 0.00002 0.00003 0.00000 0.00001 -0.00003 0.00001 -0.00003 -0.00003 0.00001 -0.00003 0.00002 0.00006 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00002 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00027 -0.00004 -0.00025 -0.00002 -0.00015 0.00008 0.00010 0.00008 -0.00006 0.00010 -0.00005 0.00008 -0.00001 0.00002 -0.00002 0.00002 0.00000 0.00000 0.00007 0.00017 0.00008 0.00000 0.00007 0.00009 0.00001 -0.00001 -0.00015 0.00014 0.00006 -0.00003 -0.00011 0.00005 -0.00009 -0.00007 0.00006 0.00001 0.00011 0.00010 -0.00016 -0.00008 0.00006 -0.00003 0.00003 0.00009 -0.00007 -0.00004 0.00004 -0.00004 0.00011 0.00009 -0.00003 0.00001 -0.00002 -0.00015 -0.00032 0.00025 0.00008 -0.00004 0.00006 -0.00002 0.00014 -0.00004 -0.00010 0.00002 -0.00002 0.00000 0.00005 -0.00008 0.00003 -0.00060 -0.00063 -0.00072 0.00049 0.00048 0.00055 0.00044 0.00035 0.00049 -0.00013 -0.00013 -0.00009 0.00009 -0.00023 0.00023 -0.00009 0.00014 -0.00018 -0.00011 -0.00030 -0.00010 -0.00029 -0.00048 -0.00027 -0.00013 -0.00031 -0.00011 -0.00020 -0.00032 0.00012 -0.00001 0.00011 0.00018 -0.00019 -0.00013 -0.00018 -0.00008 -0.00013 -0.00003 0.00007 0.00002 -0.00009 0.00001 -0.00004 0.00012 0.00004 0.00024 0.00016 0.00024 0.00026 0.00017 0.00019 -0.00009 -0.00019 -0.00002 -0.00012 -0.00017 -0.00008 -0.00019 -0.00010 -0.00043 -0.00009 -0.00069 0.00008 -0.00049 0.00036 0.00023 0.00026 0.00060 0.00000 0.00000 0.00017 0.00012 0.00013 0.00014 0.00005 0.00023 0.00022 0.00027 0.00010 0.00013 0.00005 0.00031 0.00018 0.00009 0.00044 -0.00076 0.00032 0.00073 -0.00052 -0.00039 -0.00001 -0.00015 0.00007 0.00012 -0.00020 0.00009 0.00045 -0.00036 -0.00005 0.00013 -0.00025 0.00022 0.00018 -0.00007 -0.00009 0.00014 -0.00033 -0.00045 -0.00034 0.00013 0.00012 0.00015 0.00039 0.00018 -0.00055 0.00037 0.00001 0.00002 -0.00003 -0.00037 0.00059 -0.00023 0.00011 -0.00003 -0.00008 0.00000 0.00006 -0.00006 -0.00396 -0.00386 -0.00388 0.00295 0.00276 0.00298 0.00341 0.00255 0.00296 -0.00165 -0.00174 -0.00141 -0.00077 -0.00027 -0.00015 0.00035 -0.00057 -0.00007 -0.00084 -0.00018 -0.00085 -0.00098 -0.00032 -0.00100 -0.00040 0.00026 -0.00041 -0.00005 0.00040 -0.00054 -0.00010 -0.00008 0.00034 0.00040 0.00081 -0.00071 -0.00041 -0.00082 -0.00013 0.00017 -0.00024 -0.00040 -0.00010 -0.00051 0.00014 0.00030 -0.00030 -0.00013 -0.00048 0.00051 -0.00090 0.00009 -0.00047 0.00023 -0.00064 0.00006 0.00092 0.00024 -0.00005 -0.00073 -0.00015 -0.00012 -0.00094 0.00006 -0.00064 0.00044 0.00033 0.00034 0.00053 0.00010 -0.00005 0.00025 0.00011 0.00015 0.00013 0.00007 0.00023 0.00022 0.00034 0.00027 0.00021 0.00005 0.00038 0.00027 0.00009 0.00043 -0.00091 0.00046 0.00079 -0.00055 -0.00050 0.00005 -0.00024 0.00000 0.00018 -0.00019 0.00020 0.00056 -0.00052 -0.00012 0.00019 -0.00028 0.00025 0.00026 -0.00014 -0.00013 0.00018 -0.00037 -0.00034 -0.00026 0.00010 0.00012 0.00013 0.00024 -0.00015 -0.00030 0.00045 -0.00003 0.00008 -0.00005 -0.00022 0.00055 -0.00033 0.00012 -0.00004 -0.00009 0.00005 -0.00002 -0.00002 -0.00457 -0.00449 -0.00460 0.00344 0.00324 0.00353 0.00386 0.00290 0.00346 -0.00178 -0.00186 -0.00150 -0.00068 -0.00050 0.00007 0.00025 -0.00043 -0.00025 -0.00095 -0.00048 -0.00095 -0.00127 -0.00079 -0.00127 -0.00052 -0.00005 -0.00052 -0.00025 0.00008 -0.00043 -0.00010 0.00003 0.00052 0.00020 0.00068 -0.00089 -0.00049 -0.00096 -0.00017 0.00024 -0.00023 -0.00049 -0.00008 -0.00055 0.00025 0.00035 -0.00006 0.00003 -0.00024 0.00077 -0.00073 0.00027 -0.00057 0.00003 -0.00066 -0.00006 0.00075 0.00016 -0.00025 -0.00083 3.80863 3.42959 3.40507 3.41779 2.79198 2.80380 2.81576 2.80596 2.90476 2.90920 2.68056 2.67517 2.90028 2.08044 2.09134 2.07934 2.09054 2.07478 2.07706 2.67992 2.65792 2.06293 2.67102 2.65795 2.06550 1.87758 1.85709 1.85342 1.88752 1.92715 1.94670 1.81275 2.02851 2.15023 2.07385 2.05903 1.79042 1.86477 1.92170 2.00145 1.95271 1.92528 1.78497 1.86275 1.92166 2.00111 1.95257 1.93215 1.96661 1.84919 1.84900 1.94034 1.91272 1.94372 2.11257 2.05663 2.11398 2.12343 2.05802 2.10173 2.10775 2.09401 2.08142 2.08560 2.10875 2.08883 2.11151 2.06899 2.10268 0.15442 2.24589 -1.80004 -0.51137 -2.62258 1.56964 0.28250 -1.76999 2.31540 -0.58892 -2.69623 1.48896 -2.97015 0.18438 -0.93834 2.21620 1.13488 -1.99377 -1.21288 2.99741 0.84115 3.08977 1.01688 -1.13938 0.94487 -1.12802 2.99891 -0.00927 3.13030 3.11949 -0.02413 -3.13625 0.00631 0.01761 -3.12302 0.66925 2.67784 -1.38672 2.68374 -1.59086 0.62777 -1.38994 0.61865 2.83728 0.01175 -3.12869 -3.12788 0.01487 -0.00177 -3.13774 3.13884 0.00287 0.00195 -3.13882 -3.14078 0.00164 3.13430 -0.00810 -0.01285 3.12793 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000187 0.000048 0.008345 0.001982 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.385433e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 2 3 4 5 5 6 6 7 7 8 8 9 9 9 10 10 11 11 12 13 13 14 15 15 11 12 14 16 7 9 7 10 8 11 12 13 10 17 18 19 20 21 22 14 15 23 16 16 24 2.0155 1.8149 1.8024 1.8086 1.4778 1.4835 1.4899 1.4847 1.5368 1.5394 1.4185 1.4155 1.5347 1.1008 1.1066 1.1003 1.1061 1.0978 1.0989 1.418 1.4064 1.0916 1.4132 1.4064 1.093 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0 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 7 7 5 5 5 6 6 8 7 7 12 5 5 5 10 10 17 6 6 6 9 9 19 1 1 1 7 7 21 2 2 8 8 8 15 3 3 12 13 13 16 4 4 14 5 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 9 10 6 8 11 8 11 11 12 13 13 10 17 18 17 18 18 9 19 20 19 20 20 7 21 22 21 22 22 8 14 14 15 23 23 12 16 16 16 24 24 14 15 15 107.5527 106.455 106.1673 108.1013 110.4487 111.5661 103.8601 116.2388 123.199 118.8124 117.9847 102.572 106.8117 110.1351 114.682 111.871 110.3266 102.2568 106.7127 110.1111 114.6625 111.864 110.7253 112.698 105.9655 105.9339 111.1665 109.5837 111.3537 121.0502 117.8535 121.0961 121.6653 117.9113 120.4234 120.7781 119.9463 119.2755 119.489 120.8247 119.6858 120.9779 118.5459 120.4762 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D58 D59 9 9 9 7 7 7 10 10 10 7 7 7 5 5 6 6 11 11 5 5 5 6 6 6 8 8 8 7 7 13 13 7 7 12 12 5 5 5 17 17 17 18 18 18 2 2 8 8 8 8 23 23 3 3 12 12 13 13 24 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 7 7 7 9 9 9 7 7 7 10 10 10 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 10 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 6 8 11 10 17 18 5 8 11 9 19 20 12 13 12 13 12 13 1 21 22 1 21 22 1 21 22 2 14 2 14 15 23 15 23 6 19 20 6 19 20 6 19 20 3 16 3 16 16 24 16 24 4 15 4 15 4 14 4 9.1091 128.9372 -102.8711 -29.4965 -150.4487 89.7311 15.965 -101.5788 132.4647 -33.6406 -154.3756 85.397 -170.1385 10.5927 -53.7671 126.9641 65.0485 -114.2203 -69.4385 171.7667 48.249 177.1034 58.3085 -65.2091 54.167 -64.6279 171.8545 -0.5167 179.3488 178.7578 -1.3767 -179.6955 0.3318 0.9973 -178.9753 38.3965 153.4567 -79.3982 153.7763 -91.1635 35.9815 -79.6095 35.4507 162.5957 0.6589 -179.2805 -179.2107 0.8499 -0.0875 -179.823 179.8845 0.149 0.1441 -179.8428 -179.916 0.0972 179.5392 -0.4736 -0.7222 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 338.3687999999999 AuxInfo=1/0/N:13,15,9,10,11,8,16,12,14,7,1,4,2,3,5,6/E:(3,4)(15,16)/CRV:1.3,2.3,6.3,7.3,8.3,9.3/rA:24BrClClClOOCC3CCCC3C3C3C3C3HHHHHHHH/rB:;;;;;s5s6;s7;s5;s6s9;s1s7;s2s8;s8;s3s12;s13;s4s14s15;s9;s9;s10;s10;s11;s11;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.226855 0.000000 5.960474 3.174596 0.000000 6.548228 5.477692 3.193061 0.000000 3.144756 4.480745 6.447435 6.634294 0.000000 4.138695 3.021134 5.573743 6.717419 2.341750 0.000000 2.845739 3.047161 5.276366 6.042713 1.441446 1.442006 0.000000 3.161493 2.699361 4.022952 4.522668 2.434512 2.440692 1.521721 0.000000 4.367777 5.117503 7.347481 7.689929 1.426483 2.292902 2.280938 3.475594 0.000000 4.981634 4.386417 6.649724 7.340493 2.298052 1.426146 2.276119 3.257667 1.501338 0.000000 1.941241 3.044176 5.598285 6.754977 2.411831 2.402230 1.528433 2.504186 3.234745 3.449093 0.000000 3.793372 1.736873 2.723460 4.032536 3.753193 3.052904 2.555899 1.396850 4.668357 4.144168 3.096382 0.000000 3.656030 4.002793 4.529275 3.983457 2.684979 3.502386 2.502979 1.396536 3.819996 3.879422 3.561576 2.415954 0.000000 4.705041 2.735096 1.739354 2.747502 4.847630 4.354647 3.831058 2.419349 5.828896 5.304298 4.391893 1.394832 2.789933 0.000000 4.594829 4.526094 4.015099 2.674619 4.076957 4.680743 3.795870 2.418975 5.174441 5.100168 4.731270 2.789507 1.394923 2.415963 0.000000 5.049647 4.027029 2.716225 1.730286 4.976745 5.025897 4.314657 2.793580 6.038898 5.705838 5.068400 2.416018 2.416239 1.395011 1.394876 0.000000 5.128894 6.075213 8.064190 8.044884 2.081658 3.260499 3.207702 4.173263 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22.57677 22.58533 22.60783 22.66007 22.69567 22.79466 41.54207 41.56597 217.65772 217.83595 217.90518 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 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|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|V|V|V|V|V|V|V|V|V|V -100.72266 -100.72166 -100.72129 -18.79863 -18.79794 -10.03759 -9.98646 -9.98571 -9.98245 -9.96864 -9.96735 -9.94763 -9.94031 -9.92832 -9.92421 -9.20371 -9.20206 -9.20197 -7.02945 -7.02799 -7.02769 -7.01569 -7.01450 -7.01393 -7.01387 -7.01298 -7.01293 -1.04776 -0.95086 -0.87452 -0.83357 -0.80639 -0.78587 -0.77337 -0.73439 -0.68586 -0.68503 -0.64539 -0.60743 -0.58799 -0.56812 -0.54621 -0.50153 -0.48977 -0.47447 -0.46579 -0.44107 -0.43032 -0.42247 -0.41934 -0.41360 -0.40391 -0.39258 -0.38458 -0.36460 -0.35671 -0.35020 -0.33692 -0.32344 -0.31602 -0.31160 -0.29784 -0.29343 -0.28577 -0.26791 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Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.21179 0.76658 1.33044 1.30386 1.03213 0.50535 0.46955 0.25162 0.02751 0.02867 0.02418 0.74383 1.22402 0.97487 1.00884 1.09429 0.92143 1.80208 1.78458 1.80189 0.22671 0.22829 0.22723 0.92251 0.69814 0.91394 0.87749 0.56415 0.93463 0.74383 1.22402 0.97478 1.00936 1.09418 0.91602 1.79359 1.79282 1.80182 0.22759 0.22765 0.22749 0.81264 0.80269 0.91066 0.72857 0.71597 0.94240 0.74382 1.22403 0.97459 1.00963 1.09216 0.91785 1.78428 1.80191 1.80232 0.22826 0.22690 0.22747 0.69469 0.91879 0.91674 0.54739 0.89279 0.95417 1.13233 0.85932 0.94284 0.92142 1.09872 1.12946 1.21217 0.24716 0.31880 0.38239 1.13236 0.85929 0.94653 0.91320 1.24004 1.15031 1.04439 0.38035 0.32560 0.22221 1.17452 0.81368 0.75478 0.48274 0.88734 0.78626 0.80283 0.01161 0.06893 0.01868 1.17430 0.81382 0.75450 0.33648 0.89607 0.92095 0.80648 -0.20925 -0.26703 0.20756 1.17431 0.81415 0.75126 0.58238 0.84581 0.97885 0.81372 0.09415 0.21995 0.07101 1.17431 0.81415 0.75143 0.58553 0.90284 0.82271 0.91429 0.15328 0.11556 0.10463 1.17436 0.81397 0.72387 0.84753 0.94963 0.93378 0.75722 0.29680 0.21786 0.08991 1.17429 0.81378 0.73445 0.71985 0.93462 0.81647 0.86237 0.02119 0.00838 0.22988 1.17435 0.81396 0.75508 0.54348 0.94071 0.93569 0.75653 0.06926 0.15859 0.21348 1.17429 0.81386 0.73570 0.65611 0.87545 0.86724 0.87146 -0.06350 -0.08620 0.23162 1.17434 0.81402 0.75251 0.50649 0.91964 0.93728 0.77862 -0.03425 0.13308 0.22201 1.17433 0.81388 0.74383 0.65305 0.81725 0.93618 0.85304 -0.02167 -0.03382 0.23574 0.51676 0.23835 0.52017 0.25943 0.51650 0.23923 0.51922 0.25859 0.50947 0.16217 0.51192 0.18762 0.51256 0.19594 0.51446 0.22180 3.7216 2.0801 2.4349 4.9098 -115.0004 -118.3501 -126.7670 -0.2605 8.1744 3.4887 5.0388 1.6891 -6.7279 -0.2605 8.1744 3.4887 180.3019 78.6995 83.8143 36.9991 28.7991 43.0293 36.3548 28.6070 17.7176 12.1841 -4191.6650 -1322.7394 -1211.5383 25.8684 215.6862 -18.3958 -8.3942 201.3179 -28.8959 -932.6303 -921.2362 -445.7243 23.5307 50.8629 7.3977 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 338.3687999999999 AuxInfo=1/0/N:13,15,9,10,11,8,16,12,14,7,1,4,2,3,5,6/E:(3,4)(15,16)/CRV:1.3,2.3,6.3,7.3,8.3,9.3/rA:24BrClClClOOCC3CCCC3C3C3C3C3HHHHHHHH/rB:;;;;;s5s6;s7;s5;s6s9;s1s7;s2s8;s8;s3s12;s13;s4s14s15;s9;s9;s10;s10;s11;s11;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.560447 0.000000 6.340054 3.188821 0.000000 6.907327 5.573340 3.243884 0.000000 3.405100 4.657096 6.558321 6.740462 0.000000 4.251210 3.096379 5.670123 6.897822 2.372688 0.000000 2.970978 3.207454 5.402745 6.185359 1.477786 1.489866 0.000000 3.366948 2.821696 4.132553 4.650102 2.440702 2.502973 1.536848 0.000000 4.648392 5.292375 7.450028 7.815060 1.483471 2.350958 2.388897 3.536137 0.000000 5.213533 4.444331 6.675117 7.463881 2.355232 1.484672 2.382663 3.318786 1.534704 0.000000 2.015520 3.378061 5.913651 7.028225 2.478566 2.385036 1.539432 2.612224 3.325122 3.511338 0.000000 4.061017 1.814926 2.806247 4.122743 3.788821 3.093697 2.600284 1.418523 4.725693 4.152481 3.301170 0.000000 3.833672 4.120662 4.617837 4.085519 2.694271 3.630330 2.542132 1.415510 3.909858 4.020491 3.641156 2.429046 0.000000 5.012361 2.776607 1.802382 2.810583 4.893850 4.429581 3.899411 2.469966 5.889727 5.325046 4.622293 1.418013 2.815483 0.000000 4.817646 4.634287 4.105160 2.771249 4.091200 4.817249 3.853309 2.464098 5.246294 5.217886 4.863221 2.820062 1.406401 2.447703 0.000000 5.328989 4.098134 2.790860 1.808584 5.002439 5.133861 4.377769 2.841850 6.094903 5.765357 5.259042 2.442940 2.429645 1.413241 1.406380 0.000000 5.400344 6.188965 8.061424 8.048344 2.087387 3.323146 3.275724 4.162074 1.100838 2.231173 4.313062 5.416988 4.199004 6.434014 5.435039 6.429736 0.000000 4.680269 5.739178 8.186568 8.744344 2.134368 2.781971 2.896115 4.280287 1.106624 2.201195 3.341859 5.419875 4.780959 6.682058 6.163272 6.985869 1.811852 0.000000 5.997207 4.949430 7.378659 8.414828 3.324750 2.086739 3.287812 4.309725 2.230524 1.100306 4.155067 4.984562 5.104458 6.183213 6.276859 6.737414 2.839153 2.484079 0.000000 5.776992 4.585265 6.340208 6.880881 2.784627 2.134750 2.848299 3.287089 2.200740 1.106143 4.225231 4.037845 3.763877 4.993391 4.771611 5.297977 2.486549 3.112046 1.815394 0.000000 2.546512 2.669710 5.447829 7.046200 3.432798 2.615547 2.189859 2.928928 4.156599 3.992547 1.097808 3.126082 4.167361 4.442535 5.224747 5.332634 5.194031 4.174223 4.503209 4.666388 0.000000 2.546789 4.254188 6.962761 8.063636 2.637443 2.652763 2.170630 3.534370 3.105715 3.508680 1.098948 4.322676 4.466074 5.674477 5.775154 6.278894 4.114223 2.764837 3.957749 4.420191 1.814236 0.000000 3.848529 4.975241 5.709402 4.944830 2.233642 3.854056 2.694399 2.154524 3.457242 3.953077 3.776239 3.411039 1.091632 3.907025 2.173592 3.423419 3.553804 4.308458 5.049928 3.770347 4.536531 4.394990 0.000000 5.482157 5.727009 4.957575 2.883698 4.688731 5.729045 4.720964 3.454784 5.821760 5.954847 5.733614 3.912977 2.178957 3.434691 1.092967 2.166792 5.830021 6.758741 7.030089 5.444793 6.193601 6.582568 2.519241 0.000000 0.4032992 0.1897864 0.1804567 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= 194 194 194 194 194 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 7626 NPrTT= 36657 LenC2= 6745 LenP2D= 21559. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 201 RedAO= T EigKep= 4.33D-04 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 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= 192 192 192 192 192 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -1928.61367044877 -1928.62986964353 -0.016199194758 -1928.81244617321 -0.182576529680 -1928.82126166013 -0.008815486920 -1928.86244136976 -0.041179709628 -1928.86330903309 -0.000867663335 -1928.86342311654 -0.000114083450 -1928.86343077832 -0.000007661781 -1928.86343148965 -0.000000711327 -1928.86343161410 -0.000000124446 -1928.86343162153 -0.000000007431 -1928.86343162262 -0.000000001096 -1928.86343162275 -0.000000000125 -1928.86343162272 0.000000000027 -1928.86343162 14 1.914863817009e+03 -7.512664619011e+03 2.190330401796e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=210338767. IVT= 142213 IEndB= 142213 NGot= 402653184 MDV= 196435521 LenX= 196435521 LenY= 196394679 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= 20301 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 1.46417946e+00 8.18392458e-01 9.57974669e-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 35 17 17 17 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.009504332 0.005905832 -0.026195793 -0.002529611 -0.037049765 0.009806906 -0.021470474 -0.022911796 0.004771936 -0.036784914 0.006754403 0.001504850 -0.016191749 0.015350759 -0.011909140 -0.000113885 -0.028761909 0.000815923 -0.029263760 -0.021563040 -0.024129146 0.014681916 0.015329593 0.003336701 0.029011343 0.009307456 0.006019718 0.008738619 0.011794128 0.028484376 0.032384435 -0.006478563 -0.002438839 0.003913192 0.018895867 -0.003082132 -0.007465607 0.009140590 0.000407792 0.001682856 0.002920216 -0.000504000 0.003284296 0.007437580 -0.000824720 0.020315049 0.006657883 -0.002466155 -0.000592148 0.006494010 -0.001531679 0.010401760 -0.003603686 0.000663963 0.002185627 -0.005629146 0.002635975 -0.002075940 0.008175625 0.006411846 -0.010110212 -0.001194269 0.006357139 0.005846777 0.002657149 0.003396036 0.008132404 -0.002650252 -0.001183724 -0.004475642 0.003021336 -0.000347833 0.037049765 0.013592742 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1928.89088435681 -1928.89092320376 -0.000038846954 -1928.89091980868 0.000003395090 -1928.89092470631 -0.000004897631 -1928.89092478551 -0.000000079202 -1928.89092480907 -0.000000023560 -1928.89092481088 -0.000000001809 -1928.89092481097 -0.000000000091 -1928.89092481103 -0.000000000066 -1928.89092481101 0.000000000022 -1928.89092481 10 1.913587969521e+03 -7.436795030739e+03 2.153275380282e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=210338767. IVT= 142213 IEndB= 142213 NGot= 402653184 MDV= 196435521 LenX= 196435521 LenY= 196394679 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= 20301 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 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 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 V V V V V V V V V V -100.722376 -100.721766 -100.721173 -18.799875 -18.799265 -10.043876 -9.998135 -9.997256 -9.994084 -9.977383 -9.975296 -9.960248 -9.953960 -9.939558 -9.934575 -9.201245 -9.200780 -9.200087 -7.027708 -7.026994 -7.026272 -7.013170 -7.012894 -7.012234 -7.012070 -7.011848 -7.011349 -1.014412 -0.924966 -0.857417 -0.811357 -0.792657 -0.772869 -0.764338 -0.728622 -0.688628 -0.686672 -0.648859 -0.601255 -0.586580 -0.568920 -0.538631 -0.492091 -0.479939 -0.467101 -0.457000 -0.436361 -0.424568 -0.420641 -0.413908 -0.409485 -0.395234 -0.386982 -0.383341 -0.364701 -0.355411 -0.347991 -0.328508 -0.325568 -0.308752 -0.307185 -0.298603 -0.290650 -0.285022 -0.265148 -0.252101 -0.248281 -0.244171 -0.240652 -0.236565 -0.232291 -0.075925 -0.073295 -0.068421 -0.058506 -0.009177 0.006198 0.016800 0.034171 0.044192 0.048406 0.058579 0.059857 0.085736 0.091755 0.108235 0.114031 0.129224 0.134815 0.137895 0.140566 0.156983 0.165887 0.172633 0.183382 0.191739 0.211305 0.226401 0.230614 0.243538 0.248767 0.258597 0.272269 0.283781 0.296291 0.301379 0.303408 0.323726 0.331332 0.337319 0.340151 0.342984 0.361095 0.367663 0.372535 0.378345 0.385622 0.388827 0.393900 0.410667 0.423836 0.429955 0.453035 0.465035 0.477719 0.481958 0.498151 0.509929 0.520012 0.526725 0.535037 0.541054 0.567544 0.598569 0.611184 0.644196 0.658432 0.670416 0.685355 0.699899 0.720523 0.734428 0.750155 0.759274 0.792614 0.837497 0.848548 0.861337 0.880139 0.883480 0.896729 0.920671 0.940510 0.955979 0.970902 0.996346 1.002985 1.033738 1.052087 1.072854 1.085156 1.117617 1.136307 1.143156 1.164586 1.173665 1.214980 1.245595 1.254132 1.308363 1.429150 1.667484 1.797376 5.835849 5.839610 5.869240 5.872075 5.893751 5.899045 5.904299 5.916902 5.992355 6.466392 8.705001 8.859285 8.943216 22.243857 22.444891 22.509593 22.538591 22.557199 22.567402 22.593630 22.639263 22.673853 22.762954 41.509776 41.551545 217.593134 217.771218 217.860095 137.016828 137.016773 137.016859 29.116895 29.116897 15.960816 15.955314 15.955256 15.955688 15.958408 15.958127 15.956237 15.953799 15.954238 15.953905 21.398341 21.398168 21.398242 20.478395 20.478567 20.478664 20.497937 20.497326 20.498598 20.497777 20.498288 20.498228 2.237627 2.778138 1.914907 2.462585 2.328918 2.472072 1.537212 1.290137 2.064711 2.143202 1.482824 1.714618 1.724632 1.765060 1.796906 1.386328 1.420725 1.363710 1.561011 1.787815 1.565289 1.611275 1.353395 1.705456 1.512466 1.304317 1.444834 1.636512 1.676942 1.242914 1.786630 1.821447 1.792502 2.393594 2.272413 2.168098 2.389248 2.599599 1.333734 2.135452 1.399311 1.449717 1.662457 1.838674 1.686739 2.700426 1.627646 1.492808 2.790207 3.006490 2.095263 1.310343 0.836082 0.917523 1.477771 1.020263 1.109841 1.035855 2.291681 1.364357 1.356862 1.799328 1.443133 1.503889 1.472585 1.582375 1.491022 1.401027 1.292619 1.349111 1.346794 1.437530 1.557772 1.542011 1.632323 1.462689 1.727650 2.273929 1.613364 1.516988 2.079929 1.745974 1.711363 2.047305 1.867228 2.066902 1.622188 1.946581 1.897961 2.288578 1.899805 1.494967 1.673306 1.774820 1.937079 1.879007 2.096654 1.845927 1.436531 2.067528 2.173589 2.674258 2.084941 2.167286 2.067584 2.222916 2.788820 3.058992 2.945006 2.950218 3.033240 2.715289 2.983975 2.940563 2.820400 2.674743 2.719917 2.789852 2.830511 2.858557 2.737435 3.005864 3.011718 2.921295 2.938311 3.078253 2.949651 2.995805 2.967849 3.009913 2.960185 2.765245 2.937514 2.882924 2.898616 3.319608 2.835956 3.523942 2.775456 3.378475 3.073659 3.833749 3.256537 3.050520 5.204067 5.416690 16.522405 16.518186 16.542733 16.502655 16.497027 16.561251 16.538121 16.573695 16.497541 3.207931 34.786073 34.896700 34.930860 57.403267 57.406516 57.413660 57.406655 57.380243 57.400109 57.390376 57.394092 57.397931 57.384769 105.842859 105.845567 561.813710 562.008381 562.105562 1.913587969521D+03 PT1562.500S 2017-06-16T20:45:07.000+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 23 24 Br Cl Cl Cl O O C C C C C C C C C C H H H H H H H H 0.048329 0.051104 0.053936 0.042189 -0.244625 -0.214275 0.198631 0.566121 -0.345586 -0.338719 -0.804921 -0.315290 -0.361136 -0.076026 -0.203726 -0.171816 0.244896 0.220408 0.244264 0.222186 0.328355 0.300464 0.291501 0.263738 0.00000 -10.04388 -9.99813 -9.99726 -9.99408 -9.97738 -9.97530 -9.96025 -9.95396 -9.93956 -9.93457 -9.20124 -9.20078 -9.20009 -7.02771 -7.02699 -7.02627 -7.01317 -7.01289 -7.01223 -7.01207 -7.01185 -7.01135 -1.01441 -0.92497 -0.85742 -0.81136 -0.79266 -0.77287 -0.76434 -0.72862 -0.68863 -0.68667 -0.64886 -0.60125 -0.58658 -0.56892 -0.53863 -0.49209 -0.47994 -0.46710 -0.45700 -0.43636 -0.42457 -0.42064 -0.41391 -0.40949 -0.39523 -0.38698 -0.38334 -0.36470 -0.35541 -0.34799 -0.32851 -0.32557 -0.30875 -0.30719 -0.29860 -0.29065 -0.28502 -0.26515 -0.25210 -0.24828 -0.24417 -0.24065 -0.23656 -0.23229 -0.07592 -0.07330 -0.06842 -0.05851 -0.00918 0.00620 0.01680 0.03417 0.04419 0.04841 0.05858 0.05986 0.08574 0.09176 0.10824 0.11403 0.12922 0.13482 0.13790 0.14057 0.15698 0.16589 0.17263 0.18338 0.19174 0.21131 0.22640 0.23061 0.24354 0.24877 0.25860 0.27227 0.28378 0.29629 0.30138 0.30341 0.32373 0.33133 0.33732 0.34015 0.34298 0.36109 0.36766 0.37254 0.37835 0.38562 0.38883 0.39390 0.41067 0.42384 0.42996 0.45303 0.46504 0.47772 0.48196 0.49815 0.50993 0.52001 0.52672 0.53504 0.54105 0.56754 0.59857 0.61118 0.64420 0.65843 0.67042 0.68535 0.69990 0.72052 0.73443 0.75015 0.75927 0.79261 0.83750 0.84855 0.86134 0.88014 0.88348 0.89673 0.92067 0.94051 0.95598 0.97090 0.99635 1.00299 1.03374 1.05209 1.07285 1.08516 1.11762 1.13631 1.14316 1.16459 1.17366 1.21498 1.24560 1.25413 1.30836 1.42915 1.66748 1.79738 5.83585 5.83961 5.86924 5.87208 5.89375 5.89904 5.90430 5.91690 5.99236 6.46639 8.70500 8.85928 8.94322 22.24386 22.44489 22.50959 22.53859 22.55720 22.56740 22.59363 22.63926 22.67385 22.76295 41.50978 41.55155 217.59313 217.77122 217.86010 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 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|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|V|V|V|V|V|V|V|V|V|V -100.72238 -100.72177 -100.72117 -18.79988 -18.79926 -10.04388 -9.99813 -9.99726 -9.99408 -9.97738 -9.97530 -9.96025 -9.95396 -9.93956 -9.93457 -9.20124 -9.20078 -9.20009 -7.02771 -7.02699 -7.02627 -7.01317 -7.01289 -7.01223 -7.01207 -7.01185 -7.01135 -1.01441 -0.92497 -0.85742 -0.81136 -0.79266 -0.77287 -0.76434 -0.72862 -0.68863 -0.68667 -0.64886 -0.60125 -0.58658 -0.56892 -0.53863 -0.49209 -0.47994 -0.46710 -0.45700 -0.43636 -0.42457 -0.42064 -0.41391 -0.40949 -0.39523 -0.38698 -0.38334 -0.36470 -0.35541 -0.34799 -0.32851 -0.32557 -0.30875 -0.30719 -0.29860 -0.29065 -0.28502 -0.26515 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0.00801 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.21368 0.76854 1.32420 1.32683 1.00241 0.51346 0.51168 0.25390 0.02674 0.02878 0.02282 0.74385 1.22399 0.97509 1.00930 1.09604 0.92360 1.80268 1.78273 1.80177 0.22689 0.22885 0.22751 0.92721 0.66897 0.90925 0.91077 0.58004 0.94705 0.74385 1.22399 0.97504 1.00951 1.09690 0.91625 1.79290 1.79288 1.80132 0.22789 0.22789 0.22768 0.80064 0.80036 0.90245 0.74224 0.74350 0.93988 0.74384 1.22400 0.97485 1.00992 1.09378 0.92071 1.78294 1.80189 1.80243 0.22877 0.22717 0.22767 0.67226 0.91515 0.91571 0.57425 0.91245 0.96528 1.13243 0.85928 0.94704 0.93097 1.10130 1.10009 1.19882 0.29079 0.32231 0.39735 1.13249 0.85921 0.95327 0.92869 1.24207 1.11764 1.02382 0.40529 0.34439 0.23694 1.17466 0.81368 0.75637 0.52614 0.86949 0.75660 0.79880 0.02630 0.07746 0.00978 1.17435 0.81387 0.75368 0.38810 0.88463 0.90679 0.80659 -0.21111 -0.27599 0.19731 1.17443 0.81417 0.75137 0.60639 0.83449 0.96346 0.78773 0.10383 0.19714 0.08309 1.17442 0.81417 0.75129 0.61008 0.89533 0.81430 0.87914 0.16275 0.11143 0.10281 1.17445 0.81400 0.72814 0.83808 0.94209 0.92519 0.72783 0.27003 0.20407 0.08144 1.17444 0.81379 0.73251 0.77891 0.91503 0.78177 0.84636 0.03140 0.00597 0.23030 1.17438 0.81399 0.75585 0.55854 0.93659 0.92053 0.75720 0.07515 0.14200 0.21661 1.17440 0.81391 0.73460 0.67997 0.85410 0.84966 0.85588 -0.05709 -0.07794 0.22810 1.17436 0.81407 0.75300 0.51651 0.90780 0.93316 0.78180 -0.02345 0.13706 0.21703 1.17446 0.81392 0.74267 0.68363 0.78552 0.91706 0.84229 -0.01020 -0.06076 0.22763 0.51271 0.24600 0.51412 0.26384 0.51240 0.24487 0.51329 0.26111 0.50469 0.18875 0.50852 0.19888 0.50780 0.19716 0.51009 0.22559 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 Br Cl Cl Cl O O C C C C C C C C C C H H H H H H H H 0.006948 0.014421 0.034804 0.006943 -0.280377 -0.243808 0.190714 0.561771 -0.316089 -0.315727 -0.705318 -0.310473 -0.350836 -0.055577 -0.211359 -0.116224 0.241286 0.222044 0.242725 0.225595 0.306563 0.292601 0.295046 0.264326 0.00000 1.56948828e+00 9.29259640e-01 1.00372087e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.9892 2.3619 2.5512 5.2916 -115.5582 -119.6154 -126.8896 -0.0112 9.3574 2.8081 5.1295 1.0724 -6.2019 -0.0112 9.3574 2.8081 195.2288 82.5710 82.7077 37.2099 29.0909 42.9458 39.6450 30.2662 16.7825 12.2828 -4380.9871 -1378.4788 -1383.9959 50.7868 305.0618 6.3881 -4.8271 297.3198 -20.2639 -977.9938 -985.3599 -485.3790 23.6500 83.1690 15.9773 0 -1928.8909248 3.444E-9 8.714E-5 3.8136674,0.7972759,-4.6109432,-0.0083371,6.9569669,2.0877352 C01 [X(C10H8Br1Cl3O2)] 1.5694883 0.9292596 1.0037209 @ -0.000006382 0.000004076 0.000066582 -0.000051748 0.000010872 -0.000014661 0.000159186 0.000074036 -0.000041736 -0.000024350 -0.000001254 0.000000895 0.000013013 -0.000292631 -0.000169606 -0.000012731 -0.000207412 -0.000007330 0.000102558 0.000330779 -0.000035101 -0.000108210 -0.000092327 0.000073852 0.000008400 0.000062703 0.000118298 0.000020875 0.000028187 -0.000067769 0.000002044 0.000057000 -0.000044184 0.000069566 0.000062183 -0.000028460 -0.000014136 0.000040156 -0.000001412 -0.000226350 -0.000251928 0.000069496 0.000031795 0.000019471 0.000044551 -0.000014717 0.000103118 -0.000003262 0.000035288 0.000016266 0.000046724 0.000044598 0.000013423 -0.000038612 0.000003643 0.000001141 0.000029985 -0.000033054 0.000014305 0.000059773 -0.000061046 -0.000046812 -0.000030205 0.000074437 0.000023296 -0.000016125 0.000000047 0.000006713 -0.000012616 -0.000012724 0.000024636 0.000000925 338.3687999999999 AuxInfo=1/0/N:13,15,9,10,11,8,16,12,14,7,1,4,2,3,5,6/E:(3,4)(15,16)/CRV:1.3,2.3,6.3,7.3,8.3,9.3/rA:24BrClClClOOCC3CCCC3C3C3C3C3HHHHHHHH/rB:;;;;;s5s6;s7;s5;s6s9;s1s7;s2s8;s8;s3s12;s13;s4s14s15;s9;s9;s10;s10;s11;s11;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000090378 EM64L-G09RevD.01 16-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C10H8BrCl3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 338.3687999999999 0 1 AuxInfo=1/0/N:13,15,9,10,11,8,16,12,14,7,1,4,2,3,5,6/E:(3,4)(15,16)/CRV:1.3,2.3,6.3,7.3,8.3,9.3/rA:24BrClClClOOCC3CCCC3C3C3C3C3HHHHHHHH/rB:;;;;;s5s6;s7;s5;s6s9;s1s7;s2s8;s8;s3s12;s13;s4s14s15;s9;s9;s10;s10;s11;s11;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31384.inp" -scrdir="/scratch/" chk=000090378-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 000090378 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 79 35 35 35 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 78.9183361 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 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 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| 0.000395 0.000106 0.109081 0.032881 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.417404e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1441.0408264403 201 447 201 71 71 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 24 24 24 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 0 338.3687999999999 AuxInfo=1/0/N:13,15,9,10,11,8,16,12,14,7,1,4,2,3,5,6/E:(3,4)(15,16)/CRV:1.3,2.3,6.3,7.3,8.3,9.3/rA:24BrClClClOOCC3CCCC3C3C3C3C3HHHHHHHH/rB:;;;;;s5s6;s7;s5;s6s9;s1s7;s2s8;s8;s3s12;s13;s4s14s15;s9;s9;s10;s10;s11;s11;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.560446 0.000000 6.340054 3.188821 0.000000 6.907327 5.573340 3.243883 0.000000 3.405100 4.657095 6.558320 6.740461 0.000000 4.251210 3.096378 5.670123 6.897822 2.372687 0.000000 2.970978 3.207454 5.402745 6.185360 1.477785 1.489866 0.000000 3.366947 2.821696 4.132554 4.650102 2.440701 2.502973 1.536848 0.000000 4.648391 5.292375 7.450027 7.815060 1.483471 2.350958 2.388896 3.536136 0.000000 5.213532 4.444330 6.675117 7.463881 2.355232 1.484672 2.382662 3.318786 1.534704 0.000000 2.015519 3.378061 5.913651 7.028225 2.478566 2.385037 1.539432 2.612224 3.325122 3.511338 0.000000 4.061016 1.814925 2.806247 4.122743 3.788820 3.093697 2.600284 1.418523 4.725693 4.152482 3.301170 0.000000 3.833671 4.120661 4.617836 4.085519 2.694271 3.630330 2.542132 1.415510 3.909857 4.020491 3.641156 2.429046 0.000000 5.012361 2.776607 1.802382 2.810583 4.893850 4.429581 3.899411 2.469966 5.889727 5.325046 4.622293 1.418013 2.815483 0.000000 4.817646 4.634287 4.105160 2.771250 4.091199 4.817249 3.853309 2.464098 5.246294 5.217886 4.863220 2.820062 1.406401 2.447704 0.000000 5.328989 4.098134 2.790859 1.808585 5.002439 5.133860 4.377770 2.841850 6.094903 5.765357 5.259042 2.442940 2.429644 1.413240 1.406381 0.000000 5.400344 6.188965 8.061423 8.048344 2.087387 3.323146 3.275724 4.162074 1.100839 2.231173 4.313062 5.416988 4.199004 6.434014 5.435038 6.429736 0.000000 4.680269 5.739178 8.186568 8.744345 2.134368 2.781972 2.896115 4.280287 1.106624 2.201195 3.341859 5.419875 4.780959 6.682059 6.163272 6.985869 1.811852 0.000000 5.997206 4.949429 7.378658 8.414828 3.324749 2.086739 3.287811 4.309724 2.230524 1.100305 4.155067 4.984562 5.104457 6.183213 6.276859 6.737413 2.839152 2.484079 0.000000 5.776992 4.585265 6.340208 6.880882 2.784627 2.134750 2.848299 3.287090 2.200740 1.106143 4.225231 4.037846 3.763877 4.993391 4.771610 5.297977 2.486549 3.112047 1.815394 0.000000 2.546512 2.669710 5.447829 7.046201 3.432798 2.615547 2.189860 2.928928 4.156599 3.992547 1.097809 3.126082 4.167361 4.442536 5.224748 5.332634 5.194032 4.174224 4.503209 4.666389 0.000000 2.546789 4.254188 6.962761 8.063636 2.637443 2.652764 2.170630 3.534370 3.105714 3.508680 1.098948 4.322677 4.466074 5.674477 5.775154 6.278894 4.114223 2.764837 3.957749 4.420191 1.814237 0.000000 3.848529 4.975241 5.709401 4.944830 2.233642 3.854056 2.694399 2.154523 3.457241 3.953078 3.776239 3.411039 1.091632 3.907026 2.173592 3.423419 3.553804 4.308459 5.049927 3.770347 4.536531 4.394990 0.000000 5.482156 5.727009 4.957575 2.883698 4.688731 5.729045 4.720963 3.454784 5.821759 5.954847 5.733614 3.912977 2.178957 3.434691 1.092967 2.166792 5.830021 6.758741 7.030088 5.444793 6.193601 6.582568 2.519241 0.000000 C10H8BrCl3O2 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 0 338.3687999999999 AuxInfo=1/0/N:13,15,9,10,11,8,16,12,14,7,1,4,2,3,5,6/E:(3,4)(15,16)/CRV:1.3,2.3,6.3,7.3,8.3,9.3/rA:24BrClClClOOCC3CCCC3C3C3C3C3HHHHHHHH/rB:;;;;;s5s6;s7;s5;s6s9;s1s7;s2s8;s8;s3s12;s13;s4s14s15;s9;s9;s10;s10;s11;s11;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.4032993 0.1897865 0.1804567 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= 7626 NPrTT= 36657 LenC2= 6745 LenP2D= 21559. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 201 RedAO= T EigKep= 4.33D-04 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 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= 193 193 193 193 193 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -1928.66888845661 -1928.65516033798 0.013728118627 -1928.83253169209 -0.177371354108 -1928.83646820678 -0.003936514697 -1928.88928907069 -0.052820863903 -1928.89064209310 -0.001353022411 -1928.89085187141 -0.000209778310 -1928.89086893487 -0.000017063464 -1928.89086982742 -0.000000892544 -1928.89087004630 -0.000000218880 -1928.89087005469 -0.000000008392 -1928.89087005667 -0.000000001985 -1928.89087005681 -0.000000000135 -1928.89087005683 -0.000000000018 -1928.89087005681 0.000000000014 -1928.89087006 15 1.913587901892e+03 -7.436795074015e+03 2.153275475626e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=210339091. IVT= 142537 IEndB= 142537 NGot= 402653184 MDV= 196435197 LenX= 196435197 LenY= 196394355 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= 20301 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 402652739 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=210204077. 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= 20301 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 1.23D-14 1.33D-09 XBig12= 3.02D+02 7.27D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 1.23D-14 1.33D-09 XBig12= 7.14D+01 1.15D+00. 72 vectors produced by pass 2 Test12= 1.23D-14 1.33D-09 XBig12= 5.10D-01 8.91D-02. 72 vectors produced by pass 3 Test12= 1.23D-14 1.33D-09 XBig12= 8.62D-04 2.87D-03. 67 vectors produced by pass 4 Test12= 1.23D-14 1.33D-09 XBig12= 5.42D-07 8.57D-05. 11 vectors produced by pass 5 Test12= 1.23D-14 1.33D-09 XBig12= 4.46D-11 7.24D-07. 3 vectors produced by pass 6 Test12= 1.23D-14 1.33D-09 XBig12= 7.99D-15 6.44D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 369 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 154.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 188.714 19.059 126.151 -1.119 13.737 148.403 314.450 36.801 206.292 -6.100 53.526 299.344 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1432.200S 2017-06-16T20:51:16.000+02:00 -100.72237 -100.72177 -100.72116 -18.79988 -18.79927 -10.04388 -9.99814 -9.99726 -9.99409 -9.97738 -9.97529 -9.96026 -9.95397 -9.93956 -9.93458 -9.20124 -9.20079 -9.20008 -7.02771 -7.02700 -7.02626 -7.01316 -7.01290 -7.01223 -7.01206 -7.01185 -7.01134 -1.01441 -0.92497 -0.85741 -0.81136 -0.79266 -0.77287 -0.76434 -0.72862 -0.68863 -0.68667 -0.64886 -0.60125 -0.58658 -0.56892 -0.53863 -0.49208 -0.47994 -0.46710 -0.45699 -0.43636 -0.42457 -0.42064 -0.41391 -0.40949 -0.39524 -0.38698 -0.38334 -0.36470 -0.35541 -0.34800 -0.32851 -0.32557 -0.30875 -0.30719 -0.29860 -0.29065 -0.28502 -0.26514 -0.25211 -0.24828 -0.24418 -0.24065 -0.23657 -0.23229 -0.07593 -0.07330 -0.06842 -0.05851 -0.00918 0.00620 0.01680 0.03418 0.04421 0.04840 0.05858 0.05986 0.08573 0.09175 0.10823 0.11403 0.12923 0.13480 0.13789 0.14056 0.15697 0.16588 0.17263 0.18338 0.19173 0.21131 0.22638 0.23060 0.24351 0.24871 0.25859 0.27217 0.28376 0.29627 0.30136 0.30340 0.32372 0.33131 0.33729 0.34016 0.34299 0.36109 0.36764 0.37253 0.37833 0.38561 0.38876 0.39391 0.41067 0.42383 0.42996 0.45302 0.46502 0.47772 0.48200 0.49817 0.50992 0.52002 0.52673 0.53501 0.54105 0.56752 0.59857 0.61122 0.64423 0.65844 0.67042 0.68537 0.69992 0.72054 0.73444 0.75013 0.75930 0.79263 0.83750 0.84855 0.86135 0.88017 0.88350 0.89673 0.92066 0.94052 0.95592 0.97090 0.99633 1.00300 1.03376 1.05210 1.07283 1.08515 1.11761 1.13629 1.14316 1.16455 1.17367 1.21495 1.24559 1.25410 1.30837 1.42914 1.66745 1.79737 5.83585 5.83958 5.86924 5.87207 5.89373 5.89905 5.90430 5.91690 5.99237 6.46639 8.70499 8.85928 8.94321 22.24385 22.44489 22.50959 22.53859 22.55720 22.56740 22.59363 22.63926 22.67385 22.76295 41.50977 41.55154 217.59314 217.77122 217.86010 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 Br Cl Cl Cl O O C C C C C C C C C C H H H H H H H H 0.006971 0.014420 0.034789 0.006921 -0.280343 -0.243775 0.190439 0.561636 -0.315997 -0.315689 -0.705256 -0.310378 -0.350714 -0.055609 -0.211426 -0.116123 0.241265 0.221996 0.242714 0.225574 0.306579 0.292613 0.295054 0.264341 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 15 16 Br Cl Cl Cl O O C C C C C C C C C C 0.006971 0.014420 0.034789 0.006921 -0.280343 -0.243775 0.190439 0.561636 0.147264 0.152598 -0.106065 -0.310378 -0.055660 -0.055609 0.052915 -0.116123 0.00000 1.23606928e+00 1.31598818e+00 -1.03635880e+00 1.88714040e+02 1.90587220e+01 1.26150869e+02 -1.11924137e+00 1.37365343e+01 1.48402929e+02 -4.5904 -3.8925 -0.0023 -0.0017 -0.0006 4.9532 28.9526 31.8156 38.4821 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 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 28.9263 31.7682 38.3650 69.3023 93.3079 105.0902 139.9928 191.2230 202.4194 214.7875 229.1180 243.6741 254.8991 297.3352 319.5970 329.4583 358.2667 467.5286 473.5424 509.6754 520.6899 556.2062 611.5164 614.1364 637.4186 680.5144 726.2376 738.2743 762.8048 812.3542 835.7043 862.9152 893.8533 919.4565 961.5482 975.5864 976.7207 1007.1091 1047.9144 1090.5030 1118.8692 1151.5154 1157.4914 1162.2881 1175.0341 1202.2801 1231.2720 1261.9109 1318.6387 1329.0964 1346.2661 1352.9162 1426.7231 1430.2489 1470.8051 1477.3465 1550.9332 1582.4066 3002.6050 3009.5504 3076.5651 3103.6409 3116.1405 3168.0003 3171.9391 3193.8984 16.9725 5.9236 5.9814 10.3581 8.1405 9.3065 4.9006 16.0341 3.8602 18.3928 6.3814 6.1179 5.9492 4.8372 6.8926 18.8849 4.5613 8.2214 6.0042 5.1103 5.8577 8.4970 2.5860 4.6850 5.7339 6.1343 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