Gaussian 09 GINC-KIMIK2019 CBGUSER 000205844 EM64L-G09RevD.01 15-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA)GFInput nosymm 316.9224999999999 0 1 AuxInfo=1/0/N:9,13,7,14,12,16,15,8,10,11,1,2,3,6,5,4/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.1/rA:24BrClClOO1NCC3CC3C3C3CC3C3C3HHHHHHHH/rB:;;;;;s6;s6;s7;s4s8;s4s5s6;s8;s2s9;s10;s3s12;s1s14s15;s7;s7;s9;s9;s12;s13;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2762.inp" -scrdir="/scratch/" chk=000205844.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000205844 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 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 78.9183361 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 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 0 0 2 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 4 5 6 6 6 7 7 7 8 8 9 9 9 10 12 12 13 13 14 14 15 16 13 15 10 11 11 7 8 11 9 17 18 10 12 13 19 20 14 15 21 22 23 16 24 16 1.9005 1.7955 1.716 1.3994 1.4314 1.1951 1.4774 1.4168 1.4226 1.537 1.117 1.1166 1.4331 1.3856 1.5184 1.1119 1.1122 1.3797 1.4093 1.0904 1.1068 1.1077 1.4091 1.0921 1.401 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 7 7 8 6 6 6 9 9 17 6 6 10 7 7 7 13 13 19 4 4 8 4 4 5 8 8 15 2 2 2 9 9 22 10 10 16 3 3 12 1 1 14 4 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 11 8 11 11 9 17 18 17 18 18 10 12 12 13 19 20 19 20 20 8 14 14 5 6 6 15 21 21 9 22 23 22 23 23 16 24 24 12 16 16 14 15 15 107.3355 125.5845 124.3184 109.1195 111.3208 108.1379 108.4051 110.7425 110.9822 107.1003 106.0672 133.6168 120.3061 111.5242 110.0836 110.0865 110.2515 109.4143 105.2956 109.8828 127.0609 123.0559 121.3471 107.5119 131.1119 116.8476 122.1616 120.9905 109.5254 107.3449 107.1917 112.7388 111.5943 108.2082 116.2375 121.5916 122.1709 116.5368 121.1183 122.3449 117.0873 121.7051 121.2076 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 10 10 8 8 8 11 11 11 7 7 11 11 7 7 8 8 6 6 6 17 17 17 18 18 18 6 6 12 12 6 6 10 10 7 7 7 19 19 19 20 20 20 4 4 8 8 8 8 21 21 10 10 24 24 3 3 12 12 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 10 10 11 11 7 7 7 7 7 7 8 8 8 8 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 8 14 5 6 9 17 18 9 17 18 10 12 10 12 4 5 4 5 13 19 20 13 19 20 13 19 20 4 14 4 14 15 21 15 21 2 22 23 2 22 23 2 22 23 16 24 16 24 3 16 3 16 1 15 1 15 1 14 1 14 0.4476 -179.359 179.6738 -2.0831 77.6218 -160.5128 -44.7209 -89.819 32.0464 147.8383 -171.7041 9.4809 -2.6615 178.5235 172.1903 -9.8012 2.9777 -179.0138 -178.3927 -55.683 59.9607 61.2659 -176.0244 -60.3808 -57.5499 65.1598 -179.1966 1.359 -178.8251 -179.6347 0.1812 178.4796 -1.3353 -0.2014 179.9837 66.3782 -53.0671 -175.0905 -56.2353 -175.6806 62.296 -171.5864 68.9682 -53.0551 179.7312 -0.3376 -0.0519 179.8793 -179.9737 0.1114 -0.1565 179.9286 179.9817 -0.0429 0.0509 -179.9736 0.0761 -179.8982 179.9871 0.0128 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 138 144 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= 7140 NPrTT= 35059 LenC2= 6346 LenP2D= 20678. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 193 RedAO= T EigKep= 3.92D-04 NBF= 193 NBsUse= 193 1.00D-06 EigRej= -1.00D+00 NBFU= 193 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00111 0.00401 0.00541 0.00951 0.01399 0.01739 0.01837 0.01954 0.02017 0.02035 0.02044 0.02139 0.02168 0.02205 0.03556 0.04148 0.04828 0.04851 0.04935 0.05369 0.05765 0.08350 0.09364 0.12303 0.12695 0.15487 0.15982 0.16006 0.16039 0.18081 0.19560 0.21812 0.22089 0.22620 0.23458 0.23902 0.24480 0.24934 0.24999 0.25004 0.25025 0.26084 0.27699 0.28828 0.31107 0.31728 0.31957 0.32126 0.32369 0.32474 0.32864 0.32977 0.34587 0.34788 0.35362 0.36336 0.38849 0.40708 0.41607 0.42743 0.44688 0.44978 0.45451 0.47415 0.48632 1.00406 RFO step: Lambda=-1.30613906D-07. 1 2 0.00109172 0.00000084 0.00000074 0.00000059 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 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 3.67941 3.59397 3.42129 2.66840 2.75423 2.33934 2.77594 2.66006 2.65660 2.92342 2.08641 2.08778 2.67858 2.64961 2.88636 2.08903 2.09482 2.63315 2.67755 2.06539 2.08056 2.07718 2.68354 2.06279 2.67840 1.86452 2.20882 2.14392 1.92945 1.95728 1.87427 1.89612 1.92608 1.91958 1.88862 1.85888 2.31249 2.11178 1.96809 1.92180 1.90734 1.90798 1.88604 1.86968 1.91443 2.22799 2.14077 2.16415 1.85737 2.26166 2.04007 2.14230 2.10081 1.92513 1.83328 1.82922 1.97819 1.95966 1.92825 2.03928 2.12507 2.11884 2.04176 2.11381 2.12761 2.05275 2.12357 2.10687 0.00165 -3.13967 3.13334 -0.01020 1.41499 -2.74941 -0.71048 -1.67417 0.44461 2.48354 -3.10888 0.04188 -0.01434 3.13643 3.11193 -0.03175 0.01532 -3.12837 -2.97879 -0.84264 1.20651 1.21564 -2.93140 -0.88225 -0.86679 1.26936 -2.96468 0.00754 -3.13431 3.14124 -0.00060 3.13118 -0.01096 -0.00015 3.14090 1.14507 -0.90482 -3.10498 -0.99882 -3.04871 1.03431 -3.02803 1.20528 -0.99489 -3.14120 -0.00098 0.00069 3.14092 3.14122 0.00079 0.00016 -3.14027 -3.14117 -0.00004 0.00179 -3.14028 0.00001 -3.14109 3.14039 -0.00071 0.00002 -0.00008 0.00009 0.00002 0.00001 0.00022 0.00001 0.00000 -0.00004 0.00000 0.00001 0.00000 -0.00003 0.00001 0.00007 -0.00002 -0.00001 0.00003 -0.00003 0.00000 0.00000 0.00000 -0.00004 -0.00001 0.00000 -0.00002 0.00004 -0.00004 -0.00001 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00003 0.00000 -0.00001 -0.00003 -0.00001 0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00027 -0.00006 0.00038 0.00003 0.00015 0.00032 0.00001 -0.00007 -0.00002 0.00007 -0.00001 0.00002 -0.00001 0.00003 0.00017 -0.00006 -0.00002 0.00010 -0.00006 0.00002 0.00000 0.00000 -0.00012 -0.00002 0.00004 -0.00014 0.00009 -0.00005 -0.00005 0.00017 -0.00015 0.00010 -0.00016 0.00003 0.00000 0.00004 -0.00012 0.00007 -0.00017 0.00019 0.00004 -0.00008 -0.00015 0.00019 0.00006 -0.00003 -0.00003 0.00001 0.00009 -0.00009 -0.00002 0.00014 -0.00012 0.00008 0.00006 0.00006 -0.00015 -0.00008 0.00006 -0.00011 0.00020 -0.00009 0.00006 0.00004 -0.00010 -0.00005 -0.00014 0.00019 -0.00008 -0.00043 -0.00015 0.00008 -0.00130 -0.00150 -0.00153 -0.00120 -0.00141 -0.00143 0.00009 0.00079 0.00000 0.00070 -0.00012 0.00012 -0.00005 0.00020 0.00060 0.00052 0.00088 0.00079 0.00071 0.00107 0.00087 0.00078 0.00114 0.00006 0.00038 -0.00055 -0.00022 -0.00048 -0.00043 0.00030 0.00035 0.00018 0.00015 0.00026 0.00012 0.00008 0.00019 0.00002 -0.00002 0.00009 0.00039 0.00033 0.00000 -0.00006 -0.00009 -0.00018 -0.00014 -0.00023 0.00007 0.00012 0.00013 0.00018 -0.00006 -0.00013 0.00003 -0.00003 -0.00005 -0.00038 -0.00003 0.00001 -0.00009 -0.00003 0.00000 0.00008 -0.00009 -0.00006 0.00002 -0.00001 -0.00007 0.00001 0.00013 0.00000 -0.00002 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00004 0.00006 0.00005 -0.00007 0.00001 -0.00001 -0.00009 0.00002 0.00003 -0.00002 0.00006 -0.00001 0.00002 -0.00001 -0.00006 0.00006 -0.00008 0.00007 0.00003 -0.00002 -0.00004 0.00001 0.00003 -0.00004 -0.00003 0.00006 -0.00003 -0.00006 0.00009 0.00010 0.00012 0.00001 -0.00006 -0.00008 -0.00007 0.00000 -0.00004 0.00004 -0.00006 0.00000 0.00006 0.00002 0.00003 -0.00005 -0.00033 -0.00032 0.00024 0.00007 -0.00100 -0.00103 -0.00099 -0.00076 -0.00079 -0.00075 -0.00019 0.00031 -0.00040 0.00009 0.00000 -0.00018 0.00021 0.00002 0.00003 0.00012 0.00009 0.00012 0.00022 0.00018 0.00004 0.00013 0.00009 0.00045 0.00045 0.00002 0.00002 -0.00050 -0.00040 0.00006 0.00016 0.00040 0.00022 0.00042 0.00031 0.00012 0.00033 0.00028 0.00010 0.00031 -0.00008 0.00002 -0.00008 0.00003 0.00007 -0.00008 -0.00002 -0.00017 0.00010 0.00006 -0.00001 -0.00004 -0.00018 -0.00014 -0.00002 0.00002 0.00023 -0.00044 0.00034 0.00004 0.00007 0.00029 0.00001 0.00001 -0.00010 0.00001 0.00001 0.00001 -0.00008 0.00004 0.00030 -0.00006 -0.00004 0.00010 -0.00006 0.00000 0.00000 0.00000 -0.00012 -0.00002 0.00000 -0.00008 0.00014 -0.00012 -0.00003 0.00016 -0.00024 0.00012 -0.00013 0.00002 0.00007 0.00003 -0.00010 0.00006 -0.00023 0.00025 -0.00004 -0.00001 -0.00012 0.00017 0.00002 -0.00002 0.00000 -0.00003 0.00006 -0.00003 -0.00005 0.00008 -0.00003 0.00018 0.00018 0.00007 -0.00021 -0.00016 -0.00001 -0.00011 0.00016 -0.00005 0.00000 0.00004 -0.00004 -0.00003 -0.00011 0.00014 -0.00041 -0.00076 0.00009 0.00015 -0.00231 -0.00253 -0.00252 -0.00197 -0.00219 -0.00218 -0.00010 0.00109 -0.00041 0.00079 -0.00012 -0.00006 0.00016 0.00022 0.00063 0.00064 0.00096 0.00092 0.00093 0.00125 0.00090 0.00091 0.00124 0.00051 0.00083 -0.00052 -0.00020 -0.00098 -0.00083 0.00036 0.00051 0.00058 0.00036 0.00068 0.00042 0.00021 0.00053 0.00030 0.00008 0.00040 0.00030 0.00035 -0.00008 -0.00004 -0.00002 -0.00026 -0.00016 -0.00040 0.00017 0.00019 0.00012 0.00014 -0.00024 -0.00026 0.00001 -0.00001 3.67964 3.59353 3.42163 2.66844 2.75430 2.33963 2.77595 2.66007 2.65650 2.92344 2.08642 2.08779 2.67850 2.64965 2.88666 2.08897 2.09478 2.63325 2.67749 2.06539 2.08056 2.07718 2.68342 2.06277 2.67840 1.86444 2.20896 2.14380 1.92942 1.95744 1.87402 1.89625 1.92595 1.91960 1.88869 1.85891 2.31239 2.11184 1.96786 1.92205 1.90730 1.90797 1.88592 1.86984 1.91445 2.22797 2.14077 2.16412 1.85743 2.26164 2.04002 2.14239 2.10078 1.92531 1.83345 1.82929 1.97798 1.95950 1.92824 2.03917 2.12523 2.11879 2.04175 2.11385 2.12758 2.05272 2.12346 2.10700 0.00124 -3.14043 3.13343 -0.01005 1.41268 -2.75194 -0.71300 -1.67614 0.44242 2.48137 -3.10899 0.04298 -0.01474 3.13722 3.11181 -0.03181 0.01548 -3.12814 -2.97816 -0.84200 1.20747 1.21656 -2.93047 -0.88100 -0.86589 1.27027 -2.96345 0.00805 -3.13348 3.14072 -0.00080 3.13020 -0.01179 0.00021 3.14141 1.14565 -0.90445 -3.10430 -0.99840 -3.04850 1.03484 -3.02773 1.20536 -0.99449 -3.14090 -0.00063 0.00061 3.14088 3.14120 0.00053 -0.00001 -3.14067 -3.14100 0.00014 0.00191 -3.14014 -0.00023 -3.14136 3.14040 -0.00073 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000215 0.000026 0.003658 0.001092 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.860946e-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 R23 R24 R25 1 2 3 4 4 5 6 6 6 7 7 7 8 8 9 9 9 10 12 12 13 13 14 14 15 16 13 15 10 11 11 7 8 11 9 17 18 10 12 13 19 20 14 15 21 22 23 16 24 16 1.9471 1.9018 1.8105 1.4121 1.4575 1.2379 1.469 1.4076 1.4058 1.547 1.1041 1.1048 1.4174 1.4021 1.5274 1.1055 1.1085 1.3934 1.4169 1.093 1.101 1.0992 1.4201 1.0916 1.4173 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 10 7 7 8 6 6 6 9 9 17 6 6 10 7 7 7 13 13 19 4 4 8 4 4 5 8 8 15 2 2 2 9 9 22 10 10 16 3 3 12 1 1 14 4 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 11 8 11 11 9 17 18 17 18 18 10 12 12 13 19 20 19 20 20 8 14 14 5 6 6 15 21 21 9 22 23 22 23 23 16 24 24 12 16 16 14 15 15 106.8289 126.5561 122.8376 110.5495 112.1437 107.3875 108.6398 110.3564 109.9839 108.2102 106.5061 132.496 120.996 112.7634 110.111 109.2828 109.319 108.0622 107.1246 109.6888 127.6544 122.6569 123.9967 106.4194 129.5838 116.8873 122.745 120.3677 110.3017 105.039 104.8066 113.342 112.2801 110.4804 116.8419 121.7577 121.4003 116.9841 121.1126 121.9033 117.6136 121.6718 120.7146 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 10 10 8 8 8 11 11 11 7 7 11 11 7 7 8 8 6 6 6 17 17 17 18 18 18 6 6 12 12 6 6 10 10 7 7 7 19 19 19 20 20 20 4 4 8 8 8 8 21 21 10 10 24 24 3 3 12 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 10 10 11 11 7 7 7 7 7 7 8 8 8 8 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 8 14 5 6 9 17 18 9 17 18 10 12 10 12 4 5 4 5 13 19 20 13 19 20 13 19 20 4 14 4 14 15 21 15 21 2 22 23 2 22 23 2 22 23 16 24 16 24 3 16 3 16 1 15 1 15 1 14 1 0.0947 -179.8898 179.5269 -0.5845 81.0727 -157.5296 -40.7076 -95.9231 25.4746 142.2966 -178.1259 2.3996 -0.8214 179.7042 178.3007 -1.8192 0.8776 -179.2423 -170.6719 -48.2796 69.1277 69.6511 -167.9566 -50.5494 -49.6634 72.7289 -169.8639 0.432 -179.5825 179.98 -0.0346 179.4033 -0.6278 -0.0089 179.9601 65.6075 -51.8422 -177.9023 -57.2284 -174.678 59.2618 -173.4932 69.0572 -57.003 -179.9778 -0.0561 0.0396 179.9613 179.9788 0.0455 0.009 -179.9242 -179.9755 -0.0026 0.1025 -179.9246 0.0006 -179.9713 179.9311 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 316.9224999999999 AuxInfo=1/0/N:9,13,7,14,12,16,15,8,10,11,1,2,3,6,5,4/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.1/rA:24BrClClOO1NCC3CC3C3C3CC3C3C3HHHHHHHH/rB:;;;;;s6;s6;s7;s4s8;s4s5s6;s8;s2s9;s10;s3s12;s1s14s15;s7;s7;s9;s9;s12;s13;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.918943 0.000000 3.289973 6.449080 0.000000 5.322589 6.739429 5.843428 0.000000 7.516116 6.145753 7.424777 2.292819 0.000000 6.060541 4.488107 5.234900 2.301793 2.384969 0.000000 7.223096 3.188164 5.800748 3.724088 3.063412 1.477400 0.000000 4.685542 4.992439 3.940876 2.318626 3.486488 1.416822 2.574139 0.000000 7.642617 2.711400 6.086753 4.445293 3.793233 2.489247 1.537004 3.294540 0.000000 4.111297 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-0.00004 -0.00015 0.00001 0.00005 0.00345 -0.00146 -0.00206 0.00344 0.00066 0.00003 -0.00097 0.00137 0.00000 0.00105 -0.00003 -0.00018 0.00000 0.00049 -0.00001 -0.00004 0.00007 0.00665 -0.00001 -0.00809 0.00834 0.00156 0.01381 -0.01135 -0.00575 0.00923 -0.01625 0.00556 -0.00935 -0.00764 0.00966 0.00975 -0.01603 0.00587 0.00218 -0.01819 0.04028 -0.01680 0.11389 0.00281 0.04953 -0.01665 -0.00259 0.00974 -0.03116 -0.07330 0.00294 0.02360 0.11115 0.05979 -0.00259 0.00101 0.05450 0.00309 0.01973 0.01830 0.00356 0.00150 -0.00239 0.00207 0.00140 -0.06821 -0.14369 -0.00456 0.00017 -0.02303 0.13541 0.30226 0.07324 -0.05714 -0.07110 -0.01795 0.01128 0.23426 0.01375 0.10718 -0.07002 0.50041 -0.67736 -0.37554 0.29738 0.02016 0.00003 0.10911 0.26799 -0.09432 0.07178 -0.02167 -0.87370 -0.50833 0.04602 0.88654 -0.41784 -0.63064 0.57414 0.60807 0.16013 1.02590 -0.34926 -0.99496 1.11886 0.04916 0.57109 -1.09672 -0.14382 -0.48459 -0.23622 -0.86004 -0.19092 -0.90317 0.76209 0.84467 -0.67173 -0.12323 -0.54795 0.61940 0.04065 1.07300 -0.31653 -0.88441 -1.88993 1.25111 -0.95772 1.65742 -1.03561 0.10855 0.25542 -1.76208 0.17921 -0.59344 -0.31606 0.84574 0.31181 -0.09579 1.18385 0.15594 0.02485 -0.29962 -0.02782 -0.01885 0.66891 0.23816 0.07175 -1.01477 -0.70446 -0.90647 -1.14186 -0.67758 -1.20812 -1.58701 0.50500 -1.04624 0.07174 -0.14810 -0.23221 -0.90215 0.60391 -3.20776 -0.77686 3.08863 0.15956 0.17626 0.03366 0.00039 -0.01129 0.03674 -0.00034 0.04193 0.00543 -0.82059 0.01283 0.12020 -0.06898 0.01009 -0.00966 0.01342 0.03860 -0.20530 0.02380 -0.01614 0.03063 0.15281 -0.00503 -0.00190 0.01601 0.00033 -0.01311 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 1.21384 0.79291 0.93416 1.38022 1.34897 0.16475 0.50688 0.53114 0.00764 0.02463 0.02103 0.74381 1.22407 0.97363 1.01235 1.08048 0.92263 1.80198 1.78851 1.79813 0.22754 0.22845 0.22786 0.91172 0.74279 0.86297 0.95560 0.65751 0.85898 0.74382 1.22403 0.97459 1.00942 1.09154 0.92530 1.80194 1.78453 1.80235 0.22671 0.22817 0.22738 0.92083 0.69907 0.91818 0.88418 0.54510 0.95036 1.13241 0.85919 0.95934 0.89962 1.01888 1.14648 1.25492 0.18933 0.31004 0.45476 1.13245 0.85921 0.97751 0.81838 1.17691 1.16329 1.07450 0.30090 0.28238 0.36615 1.15916 0.83105 0.81692 0.74212 0.96688 0.95117 1.17074 0.10725 0.09295 0.43192 1.17432 0.81426 0.73264 0.65831 0.79770 0.91666 0.91744 0.09659 0.14496 0.10903 1.17428 0.81404 0.76282 0.29515 0.82085 0.95027 0.84377 -0.09389 -0.12084 0.19980 1.17427 0.81425 0.72632 0.59664 0.88015 0.91406 0.87704 0.09406 0.18213 0.10815 1.17431 0.81394 0.76999 0.31566 0.93994 0.77559 0.86692 -0.06087 0.03915 0.19604 1.17440 0.81421 0.79234 0.14306 0.82115 0.87401 0.81614 0.11763 0.13202 0.15397 1.17426 0.81407 0.74393 0.51402 0.90512 0.92950 0.82242 0.05311 0.11770 0.22964 1.17435 0.81416 0.72794 0.77689 0.92844 0.78791 0.91715 0.14394 0.10206 0.24701 1.17429 0.81407 0.74910 0.52877 0.91867 0.92786 0.80466 0.07002 0.08825 0.21181 1.17431 0.81394 0.74357 0.64537 0.92606 0.81982 0.86682 -0.04289 -0.08151 0.22707 1.17438 0.81401 0.73486 0.68312 0.79379 0.92636 0.85673 -0.08003 0.03865 0.25838 0.50442 0.24872 0.50493 0.25359 0.50783 0.24290 0.50714 0.24862 0.50901 0.20411 0.50802 0.22718 0.50830 0.21106 0.50604 0.20987 2.1898 -1.4337 -0.7632 2.7264 -111.4958 -135.4441 -114.0359 -5.7999 -3.3714 0.0457 8.8295 -15.1189 6.2894 -5.7999 -3.3714 0.0457 116.9985 108.3022 5.6737 -16.9569 71.7038 -19.8528 40.6656 47.8281 0.2075 6.3979 -5648.6537 -2549.0524 -251.0161 26.2466 -134.0881 -22.4166 -13.4880 -101.1632 6.0582 -1514.5965 -1012.9811 -427.0332 25.8454 -38.5792 -7.9548 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 316.9224999999999 AuxInfo=1/0/N:9,13,7,14,12,16,15,8,10,11,1,2,3,6,5,4/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.1/rA:24BrClClOO1NCC3CC3C3C3CC3C3C3HHHHHHHH/rB:;;;;;s6;s6;s7;s4s8;s4s5s6;s8;s2s9;s10;s3s12;s1s14s15;s7;s7;s9;s9;s12;s13;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.776000 0.000000 3.376865 6.179669 0.000000 5.411047 6.777333 5.976996 0.000000 7.674287 6.240079 7.576409 2.382092 0.000000 6.118189 4.516250 5.328454 2.293227 2.393035 0.000000 7.278016 3.297848 5.875594 3.709748 3.004477 1.468965 0.000000 4.747404 4.933277 4.056239 2.313378 3.520179 1.407644 2.569533 0.000000 7.780781 2.822361 6.179409 4.527352 3.790954 2.502848 1.547009 3.344221 0.000000 4.186269 6.327452 4.583598 1.412058 3.492867 2.263710 3.695358 1.417444 4.458618 0.000000 6.488658 5.768820 6.362081 1.457478 1.237923 1.405815 2.524639 2.312363 3.423236 2.304304 0.000000 4.283183 4.601698 2.759225 3.639707 4.871557 2.571764 3.233392 1.402113 3.773198 2.453980 3.692701 0.000000 9.001094 1.901846 6.964348 5.997587 5.022680 3.855147 2.560217 4.668569 1.527396 5.893577 4.812577 4.838901 0.000000 2.893232 7.291988 4.141622 2.517823 4.812660 3.600748 4.975294 2.466219 5.646493 1.393401 3.667653 2.891533 7.049752 0.000000 2.949216 5.839480 1.810469 4.170217 5.882844 3.776265 4.624823 2.402165 5.107050 2.773267 4.650336 1.416898 6.183980 2.466073 0.000000 1.947062 7.060576 2.817545 3.752620 5.868825 4.177521 5.337141 2.800437 5.900665 2.396886 4.650621 2.477728 7.156619 1.420066 1.417349 0.000000 8.131866 3.861018 6.896424 3.993662 2.636805 2.084749 1.104082 3.397925 2.191013 4.309021 2.611147 4.227018 2.898627 5.660763 5.588803 6.187834 0.000000 7.209257 2.779451 5.424579 4.344363 3.928339 2.101400 1.104806 2.767314 2.186791 4.059857 3.335693 3.013257 2.738014 5.198947 4.407825 5.320135 1.789407 0.000000 7.065075 2.961953 5.385708 4.531053 4.346717 2.683910 2.188914 3.056849 1.105468 4.184537 3.724307 3.214833 2.161526 5.191930 4.423841 5.271275 3.097156 2.612893 0.000000 8.226526 3.799152 6.977375 4.459290 3.411623 2.831366 2.180528 3.821576 1.108529 4.671921 3.312773 4.502796 2.147488 5.905137 5.762098 6.360472 2.463081 3.091738 1.781169 0.000000 5.132242 3.677916 2.870307 4.508319 5.339438 2.946621 3.089226 2.195060 3.472603 3.459965 4.267567 1.092958 4.241076 3.984323 2.183563 3.463607 4.129044 2.600289 2.915439 4.391297 0.000000 9.763566 2.432245 7.797227 6.338949 5.001870 4.216172 2.799973 5.233705 2.208551 6.411136 5.015992 5.549926 1.100984 7.655690 6.944003 7.871357 2.714413 2.977770 3.104201 2.587418 4.983930 0.000000 9.531611 2.427702 7.460377 6.697474 5.745844 4.685197 3.526312 5.413152 2.194137 6.585058 5.570963 5.519021 1.099196 7.682994 6.781763 7.751633 3.880752 3.778555 2.524605 2.492370 4.916126 1.807557 0.000000 2.998200 8.341227 5.013648 2.836910 5.218842 4.436096 5.870334 3.459628 6.546452 2.175827 4.205650 3.983102 7.995572 1.091583 3.461563 2.196226 6.456920 6.174232 6.128252 6.684585 5.075905 8.567531 8.609431 0.000000 0.4819910 0.1616262 0.1232950 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= 187 187 188 188 188 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 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= 7140 NPrTT= 35059 LenC2= 6334 LenP2D= 20579. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 193 RedAO= T EigKep= 4.41D-04 NBF= 193 NBsUse= 193 1.00D-06 EigRej= -1.00D+00 NBFU= 193 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= 188 188 188 188 188 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -1523.37065968943 -1523.26016355153 0.110496137896 -1523.53393132629 -0.273767774757 -1523.54470862013 -0.010777293842 -1523.63919824160 -0.094489621469 -1523.64125080644 -0.002052564839 -1523.64193526290 -0.000684456463 -1523.64200962232 -0.000074359422 -1523.64201166021 -0.000002037887 -1523.64201216908 -0.000000508874 -1523.64201219967 -0.000000030584 -1523.64201220572 -0.000000006052 -1523.64201220586 -0.000000000145 -1523.64201220594 -0.000000000079 -1523.64201220596 -0.000000000015 -1523.64201221 15 1.510092433343e+03 -6.058249791384e+03 1.789567547798e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=179030537. IVT= 132661 IEndB= 132661 NGot= 939524096 MDV= 764144155 LenX= 764144155 LenY= 764106465 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= 18721 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 8.61531229e-01 -5.64061798e-01 -3.00246540e-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 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.018824299 -0.003314925 -0.002947796 -0.003003634 -0.032619826 0.018190099 -0.015984103 -0.044496704 0.002160709 -0.009894066 0.000059014 -0.001898429 0.054954846 0.044543084 0.002347585 -0.006901019 0.000456928 -0.004437856 -0.003502536 0.006905758 0.009769586 0.001714140 0.022088919 -0.000962928 -0.004766148 0.005272992 -0.008269562 0.009987531 -0.008255463 0.002773699 -0.031733044 -0.044257710 0.004185438 0.006938009 -0.001660045 0.001626712 0.013818050 0.021661068 -0.020535812 -0.001909913 0.006239503 -0.001064326 0.012627478 0.021316075 -0.000306592 0.002258176 0.006105765 -0.000217202 -0.005502459 -0.003191077 -0.004049046 0.000832960 0.005330173 -0.005242757 0.003060520 0.000031740 0.002498087 0.001552901 -0.000424629 0.003932751 -0.000333066 -0.002252718 0.000208279 -0.003077773 -0.000088835 -0.001270975 -0.002273111 0.001285874 0.003485216 -0.000039439 -0.000734960 0.000025120 0.054954846 0.014501010 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1523.65645868009 -1523.65652686445 -0.000068184350 -1523.65652666353 0.000000200914 -1523.65652722852 -0.000000564989 -1523.65652728956 -0.000000061038 -1523.65652730922 -0.000000019661 -1523.65652731084 -0.000000001624 -1523.65652731112 -0.000000000276 -1523.65652731114 -0.000000000020 -1523.65652731114 0.000000000003 -1523.65652731 10 1.509459692197e+03 -6.032903836848e+03 1.777279397143e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=179030537. IVT= 132661 IEndB= 132661 NGot= 939524096 MDV= 764144155 LenX= 764144155 LenY= 764106465 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= 18721 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.724280 -100.705423 -18.849102 -18.782518 -14.092149 -10.074877 -10.001234 -9.998923 -9.992418 -9.992109 -9.981407 -9.975291 -9.955431 -9.953830 -9.942256 -9.203209 -9.184057 -7.029411 -7.015107 -7.014527 -7.009646 -6.996433 -6.995987 -1.060009 -0.981403 -0.918957 -0.845328 -0.797615 -0.790517 -0.774763 -0.738671 -0.714062 -0.691403 -0.668530 -0.602758 -0.596329 -0.585935 -0.562136 -0.508528 -0.504031 -0.468377 -0.463915 -0.454033 -0.442147 -0.437592 -0.422871 -0.402009 -0.397712 -0.389875 -0.384997 -0.379874 -0.372502 -0.364073 -0.347761 -0.340929 -0.335873 -0.322811 -0.302551 -0.293945 -0.275177 -0.271114 -0.269153 -0.265396 -0.263346 -0.244817 -0.217347 -0.080678 -0.076612 -0.063460 -0.050255 -0.032478 -0.018281 0.020955 0.043956 0.046176 0.051262 0.060511 0.069194 0.070354 0.079666 0.087898 0.097056 0.108577 0.126079 0.133490 0.144163 0.151461 0.158086 0.168392 0.172775 0.184056 0.190482 0.211458 0.217005 0.230133 0.244699 0.257910 0.264160 0.266115 0.271776 0.290819 0.297037 0.307610 0.314591 0.324693 0.327048 0.333027 0.341226 0.352625 0.357082 0.365782 0.371597 0.380765 0.386088 0.392652 0.399264 0.402306 0.410550 0.417574 0.451304 0.456566 0.463211 0.492332 0.497593 0.508320 0.513965 0.546725 0.561743 0.580890 0.595509 0.603504 0.633351 0.648154 0.676146 0.685692 0.687945 0.703916 0.710293 0.720263 0.729003 0.762449 0.790369 0.810687 0.815663 0.831355 0.843213 0.872256 0.906803 0.915792 0.932131 0.940038 0.963428 0.973472 1.006818 1.037915 1.062774 1.078689 1.080845 1.103220 1.123321 1.160916 1.176512 1.197446 1.269351 1.322088 1.352898 1.475213 1.628724 1.717074 5.859378 5.885821 5.887959 5.896826 5.902911 5.913125 7.656003 8.635818 8.871860 22.227339 22.374635 22.442558 22.475797 22.544207 22.553567 22.605368 22.612082 22.655749 22.741865 31.480670 41.489656 41.513053 217.507385 217.735756 137.016834 137.017156 29.115383 29.117146 22.044484 15.957521 15.953239 15.956493 15.957306 15.953392 15.958424 15.958150 15.954227 15.954126 15.957214 21.398258 21.398342 20.478639 20.497869 20.498114 20.480054 20.497090 20.497784 2.314701 2.719662 2.154596 1.723772 2.092453 2.375652 1.037764 1.935032 1.814985 2.013645 1.864033 1.662755 1.796124 1.782623 1.529068 1.458995 1.714480 1.326703 1.373224 1.193823 1.492075 1.241853 1.380387 2.054144 1.929109 1.704334 1.238442 1.709839 1.468542 1.544239 1.962176 1.723322 1.504733 1.479936 1.722358 2.043382 2.255455 2.241191 2.210671 1.550236 1.385056 1.655313 1.731719 1.613119 1.726882 1.815123 2.379215 2.366708 2.539467 2.150454 0.443657 0.350067 0.658575 1.330992 1.586543 1.578371 2.067375 1.226957 1.183793 1.569627 1.869044 1.528808 1.723973 1.535474 1.987623 1.478931 1.333241 1.432664 1.348944 1.280468 1.411933 1.527973 1.411917 1.380301 1.471916 1.719337 1.365657 1.953918 1.778180 1.598541 1.572594 1.511867 1.355924 1.607682 2.092848 1.993144 2.222884 2.448376 1.850919 1.609784 1.952925 1.858524 1.876527 1.837472 2.018508 1.688131 1.201470 2.432369 1.801804 2.125562 2.803269 1.739933 2.691693 2.239443 2.571986 2.627747 2.718236 3.043455 2.860566 2.665901 2.306883 3.142078 3.145832 2.137377 2.881112 2.932039 2.641143 2.651671 2.681708 2.814034 2.713719 2.732301 2.742894 2.777682 2.975536 3.101371 2.841470 2.920380 2.954214 2.958999 3.085246 2.768683 2.862987 2.902037 2.692395 3.251644 2.847495 2.720420 3.097614 3.219416 2.815001 3.034043 3.013185 3.889829 5.101676 5.455492 16.516550 16.519776 16.502231 16.544472 16.548816 16.538450 4.613610 34.754445 33.764899 57.401309 57.398691 57.410025 57.402733 57.398250 57.402722 57.382684 57.386500 57.398333 57.383667 80.073584 105.845990 105.841745 561.701058 561.971818 1.509459692197D+03 PT1737.100S 2017-11-15T13:55:52.000+01:00 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 O O N C C C C C C C C C C H H H H H H H H 0.073822 -0.018993 0.042499 -0.224976 -0.151677 -0.270164 -0.361911 0.353743 -0.367075 0.169339 0.161072 -0.303774 -0.619844 -0.287502 -0.092561 -0.200260 0.246857 0.241480 0.249273 0.244240 0.286879 0.264797 0.280639 0.284095 0.00000 -10.07488 -10.00123 -9.99892 -9.99242 -9.99211 -9.98141 -9.97529 -9.95543 -9.95383 -9.94226 -9.20321 -9.18406 -7.02941 -7.01511 -7.01453 -7.00965 -6.99643 -6.99599 -1.06001 -0.98140 -0.91896 -0.84533 -0.79761 -0.79052 -0.77476 -0.73867 -0.71406 -0.69140 -0.66853 -0.60276 -0.59633 -0.58593 -0.56214 -0.50853 -0.50403 -0.46838 -0.46392 -0.45403 -0.44215 -0.43759 -0.42287 -0.40201 -0.39771 -0.38988 -0.38500 -0.37987 -0.37250 -0.36407 -0.34776 -0.34093 -0.33587 -0.32281 -0.30255 -0.29395 -0.27518 -0.27111 -0.26915 -0.26540 -0.26335 -0.24482 -0.21735 -0.08068 -0.07661 -0.06346 -0.05025 -0.03248 -0.01828 0.02096 0.04396 0.04618 0.05126 0.06051 0.06919 0.07035 0.07967 0.08790 0.09706 0.10858 0.12608 0.13349 0.14416 0.15146 0.15809 0.16839 0.17278 0.18406 0.19048 0.21146 0.21701 0.23013 0.24470 0.25791 0.26416 0.26612 0.27178 0.29082 0.29704 0.30761 0.31459 0.32469 0.32705 0.33303 0.34123 0.35262 0.35708 0.36578 0.37160 0.38077 0.38609 0.39265 0.39926 0.40231 0.41055 0.41757 0.45130 0.45657 0.46321 0.49233 0.49759 0.50832 0.51397 0.54673 0.56174 0.58089 0.59551 0.60350 0.63335 0.64815 0.67615 0.68569 0.68795 0.70392 0.71029 0.72026 0.72900 0.76245 0.79037 0.81069 0.81566 0.83136 0.84321 0.87226 0.90680 0.91579 0.93213 0.94004 0.96343 0.97347 1.00682 1.03792 1.06277 1.07869 1.08085 1.10322 1.12332 1.16092 1.17651 1.19745 1.26935 1.32209 1.35290 1.47521 1.62872 1.71707 5.85938 5.88582 5.88796 5.89683 5.90291 5.91313 7.65600 8.63582 8.87186 22.22734 22.37463 22.44256 22.47580 22.54421 22.55357 22.60537 22.61208 22.65575 22.74186 31.48067 41.48966 41.51305 217.50738 217.73576 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -100.72428 -100.70542 -18.84910 -18.78252 -14.09215 -10.07488 -10.00123 -9.99892 -9.99242 -9.99211 -9.98141 -9.97529 -9.95543 -9.95383 -9.94226 -9.20321 -9.18406 -7.02941 -7.01511 -7.01453 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0.72026 0.72900 0.76245 0.79037 0.81069 0.81566 0.83136 0.84321 0.87226 0.90680 0.91579 0.93213 0.94004 0.96343 0.97347 1.00682 1.03792 1.06277 1.07869 1.08085 1.10322 1.12332 1.16092 1.17651 1.19745 1.26935 1.32209 1.35290 1.47521 1.62872 1.71707 5.85938 5.88582 5.88796 5.89683 5.90291 5.91313 7.65600 8.63582 8.87186 22.22734 22.37463 22.44256 22.47580 22.54421 22.55357 22.60537 22.61208 22.65575 22.74186 31.48067 41.48966 41.51305 217.50738 217.73576 -0.00003 0.00000 0.00002 0.00000 0.00001 -0.00013 -0.00022 -0.00021 0.00032 -0.00027 -0.00003 -0.00002 -0.00023 -0.00007 0.00000 -0.00046 0.00000 -0.00004 0.00000 0.00016 -0.00001 -0.00001 0.00000 0.00033 -0.00095 0.00268 0.13748 0.02099 -0.10648 0.44709 0.15164 0.18379 0.20299 0.08379 0.12960 -0.05031 -0.03345 -0.02225 0.00739 -0.11777 -0.00271 0.01339 0.01066 0.08692 -0.01088 -0.04782 0.01624 0.02020 -0.02056 -0.00837 0.03956 -0.07954 0.00473 0.01247 -0.00147 0.00401 0.00010 -0.00002 0.01088 -0.00016 -0.00035 -0.00504 0.00177 -0.00735 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-0.01248 0.04371 -0.02161 0.11892 0.01859 0.02668 0.02635 0.03332 -0.00069 -0.02695 -0.07584 -0.00417 0.11084 -0.02031 0.05779 -0.00700 -0.00001 0.04524 0.00318 -0.00072 -0.02649 0.00188 0.00628 -0.00070 0.00024 -0.00222 -0.14312 0.00199 0.00154 -0.00086 0.05556 -0.15478 0.31039 0.01938 0.01086 -0.04870 -0.05525 0.04829 0.19867 -0.00654 0.18809 0.03957 0.37752 -0.78860 -0.35916 0.25589 -0.07434 0.02755 -0.18541 -0.18535 0.12987 0.08297 0.05709 -0.87573 -0.65870 0.26117 0.70121 0.80926 -0.19920 0.63429 0.51124 0.43499 -0.58136 -0.74297 -0.95470 0.70858 -0.80525 0.46686 0.18245 -0.71480 -0.62263 -0.81373 -0.62247 -0.43420 -1.38103 0.44789 0.60108 0.17187 -0.26307 -0.74182 0.12283 -0.65222 -0.06581 -0.37463 0.80364 -2.44614 0.16095 -1.26156 -1.77930 0.24480 0.14796 0.18512 -1.84833 0.05514 -0.29583 -0.55604 0.43356 0.03716 -0.38156 1.16496 0.06408 -0.02148 0.26518 0.06470 -0.07691 -0.59369 0.16502 -0.16638 0.94986 -0.65677 -1.27946 -0.27177 -1.27952 0.95178 -1.75011 -0.57348 -0.28185 0.32622 -0.09813 -0.66083 -0.67165 0.27162 -3.27974 -0.59661 3.13568 0.03727 0.09275 -0.00093 0.00009 -0.01626 0.02748 -0.00950 0.03484 -0.00334 -0.84207 0.00371 0.11722 -0.07237 0.00776 -0.01065 0.00767 0.02052 -0.20449 0.02601 0.00724 0.03720 0.15023 -0.01242 -0.00947 0.01534 -0.00022 -0.00870 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 1.21542 0.78850 0.92037 1.37579 1.35468 0.17153 0.51104 0.54037 0.00712 0.02447 0.02116 0.74383 1.22404 0.97394 1.01250 1.08067 0.93040 1.80078 1.78819 1.79839 0.22798 0.22893 0.22821 0.89247 0.73265 0.86191 0.95257 0.70280 0.89396 0.74384 1.22400 0.97492 1.00970 1.09384 0.92634 1.80193 1.78277 1.80255 0.22701 0.22879 0.22764 0.91699 0.67025 0.91740 0.91059 0.57353 0.96708 1.13246 0.85916 0.96098 0.90907 1.00839 1.13752 1.25411 0.20608 0.30821 0.45959 1.13254 0.85914 0.98062 0.84177 1.14023 1.16350 1.07438 0.30709 0.30912 0.38244 1.15913 0.83106 0.81885 0.72577 0.97518 0.95980 1.16740 0.10446 0.08114 0.42981 1.17429 0.81425 0.73371 0.65390 0.79561 0.93248 0.91723 0.08562 0.14342 0.11529 1.17427 0.81405 0.76280 0.29600 0.82359 0.94818 0.84732 -0.09387 -0.11349 0.20569 1.17428 0.81426 0.72775 0.59918 0.88730 0.90316 0.87939 0.11818 0.14447 0.11206 1.17432 0.81395 0.76907 0.32444 0.94055 0.77172 0.86420 -0.06476 0.03125 0.19802 1.17447 0.81423 0.79215 0.16386 0.80853 0.86011 0.80801 0.11300 0.12430 0.15929 1.17429 0.81409 0.74505 0.52500 0.90593 0.92296 0.81375 0.05806 0.11175 0.23191 1.17447 0.81413 0.73293 0.77896 0.91227 0.75448 0.91242 0.14696 0.10946 0.23905 1.17431 0.81409 0.74984 0.53734 0.91641 0.92275 0.79905 0.06366 0.08551 0.21639 1.17444 0.81397 0.73969 0.68963 0.91484 0.77962 0.85172 -0.07015 -0.07001 0.23249 1.17446 0.81403 0.73609 0.69366 0.77895 0.91495 0.84644 -0.05687 0.02144 0.26269 0.50882 0.23625 0.50890 0.24888 0.50984 0.24085 0.50741 0.24688 0.50640 0.20246 0.50973 0.22451 0.51030 0.20922 0.50578 0.21048 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 O O N C C C C C C C C C C H H H H H H H H 0.069562 -0.074236 0.000815 -0.235560 -0.190826 -0.252595 -0.365810 0.335457 -0.360045 0.177241 0.182044 -0.302799 -0.575107 -0.279346 -0.056227 -0.185845 0.254924 0.242216 0.249308 0.245706 0.291145 0.265760 0.280474 0.283744 0.00000 9.32145070e-01 -4.30886729e-01 -3.41749777e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.3693 -1.0952 -0.8686 2.7509 -109.5398 -138.2402 -114.5162 -6.5081 -3.7624 0.5370 11.2256 -17.4748 6.2492 -6.5081 -3.7624 0.5370 133.8091 119.8606 2.5090 -16.2884 72.9118 -21.6374 44.3431 51.5659 -2.3176 7.1684 -5501.0298 -2755.4700 -233.1738 -32.2605 -120.5898 -52.9419 -11.3686 -81.1745 7.6261 -1541.4734 -1003.6673 -455.6394 31.8994 -37.2851 -19.6438 0 -1523.6565273 3.962E-9 5.345E-5 8.3459915,-12.9921095,4.646118,-4.8386104,-2.7972461,0.3992632 C01 [X(C10H8Br1Cl2N1O2)] 0.9321451 -0.4308867 -0.3417498 @ -0.000020174 -0.000004976 0.000003554 0.000028607 0.000059300 -0.000044573 -0.000025257 -0.000087153 0.000013890 -0.000005793 0.000036007 -0.000009022 0.000154958 0.000150642 0.000002498 -0.000015645 0.000009780 0.000043045 0.000016443 -0.000001553 0.000002617 -0.000030599 0.000052193 -0.000090108 -0.000086324 0.000042948 -0.000052486 0.000050559 -0.000047773 0.000012818 -0.000139317 -0.000205678 0.000007991 -0.000010628 -0.000032133 0.000022866 0.000029048 -0.000134060 0.000074272 -0.000057484 -0.000007708 0.000013580 0.000039228 0.000104428 -0.000002649 0.000055825 0.000045697 0.000012717 0.000005136 0.000015325 -0.000017822 0.000011370 0.000002496 -0.000001055 0.000015456 -0.000002163 0.000005935 0.000010077 -0.000002357 0.000013896 -0.000006050 0.000000963 0.000002443 -0.000008109 0.000014262 -0.000010437 -0.000008591 0.000001453 -0.000006345 -0.000002738 -0.000009939 0.000002376 316.9224999999999 AuxInfo=1/0/N:9,13,7,14,12,16,15,8,10,11,1,2,3,6,5,4/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.1/rA:24BrClClOO1NCC3CC3C3C3CC3C3C3HHHHHHHH/rB:;;;;;s6;s6;s7;s4s8;s4s5s6;s8;s2s9;s10;s3s12;s1s14s15;s7;s7;s9;s9;s12;s13;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000205844 EM64L-G09RevD.01 15-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C10H8BrCl2NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 316.9224999999999 0 1 AuxInfo=1/0/N:9,13,7,14,12,16,15,8,10,11,1,2,3,6,5,4/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.1/rA:24BrClClOO1NCC3CC3C3C3CC3C3C3HHHHHHHH/rB:;;;;;s6;s6;s7;s4s8;s4s5s6;s8;s2s9;s10;s3s12;s1s14s15;s7;s7;s9;s9;s12;s13;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31144.inp" -scrdir="/scratch/" chk=000205844-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 000205844 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 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 78.9183361 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 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 0 0 2 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| 0.000204 0.000053 0.050329 0.012236 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.329644e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1222.5081723282 193 435 193 66 66 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 0 316.9224999999999 AuxInfo=1/0/N:9,13,7,14,12,16,15,8,10,11,1,2,3,6,5,4/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.1/rA:24BrClClOO1NCC3CC3C3C3CC3C3C3HHHHHHHH/rB:;;;;;s6;s6;s7;s4s8;s4s5s6;s8;s2s9;s10;s3s12;s1s14s15;s7;s7;s9;s9;s12;s13;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.776000 0.000000 3.376865 6.179669 0.000000 5.411048 6.777333 5.976997 0.000000 7.674287 6.240079 7.576410 2.382092 0.000000 6.118189 4.516249 5.328454 2.293228 2.393035 0.000000 7.278016 3.297848 5.875594 3.709748 3.004477 1.468964 0.000000 4.747404 4.933276 4.056239 2.313379 3.520180 1.407645 2.569533 0.000000 7.780781 2.822360 6.179409 4.527352 3.790955 2.502848 1.547010 3.344221 0.000000 4.186269 6.327452 4.583598 1.412059 3.492867 2.263711 3.695358 1.417445 4.458619 0.000000 6.488658 5.768819 6.362081 1.457478 1.237923 1.405815 2.524639 2.312364 3.423237 2.304304 0.000000 4.283183 4.601698 2.759225 3.639707 4.871557 2.571765 3.233392 1.402113 3.773198 2.453981 3.692701 0.000000 9.001094 1.901845 6.964349 5.997587 5.022681 3.855147 2.560218 4.668569 1.527396 5.893578 4.812577 4.838902 0.000000 2.893232 7.291988 4.141623 2.517823 4.812660 3.600749 4.975295 2.466219 5.646494 1.393401 3.667653 2.891533 7.049753 0.000000 2.949215 5.839481 1.810469 4.170217 5.882845 3.776265 4.624823 2.402165 5.107050 2.773268 4.650336 1.416898 6.183980 2.466073 0.000000 1.947063 7.060576 2.817545 3.752620 5.868825 4.177521 5.337141 2.800436 5.900665 2.396885 4.650621 2.477728 7.156619 1.420066 1.417349 0.000000 8.131867 3.861018 6.896425 3.993662 2.636805 2.084749 1.104082 3.397925 2.191013 4.309022 2.611147 4.227018 2.898628 5.660763 5.588804 6.187834 0.000000 7.209256 2.779451 5.424578 4.344364 3.928339 2.101400 1.104807 2.767314 2.186791 4.059857 3.335693 3.013257 2.738015 5.198947 4.407824 5.320134 1.789408 0.000000 7.065075 2.961952 5.385708 4.531054 4.346718 2.683911 2.188915 3.056849 1.105468 4.184538 3.724308 3.214833 2.161525 5.191931 4.423842 5.271276 3.097157 2.612893 0.000000 8.226527 3.799151 6.977376 4.459290 3.411624 2.831365 2.180528 3.821576 1.108530 4.671921 3.312773 4.502796 2.147488 5.905138 5.762098 6.360471 2.463081 3.091738 1.781169 0.000000 5.132241 3.677916 2.870307 4.508319 5.339438 2.946621 3.089227 2.195059 3.472604 3.459965 4.267567 1.092958 4.241077 3.984323 2.183563 3.463607 4.129045 2.600288 2.915440 4.391297 0.000000 9.763566 2.432245 7.797228 6.338949 5.001870 4.216172 2.799974 5.233705 2.208551 6.411137 5.015992 5.549926 1.100984 7.655691 6.944004 7.871357 2.714413 2.977771 3.104202 2.587418 4.983931 0.000000 9.531611 2.427702 7.460377 6.697474 5.745845 4.685196 3.526312 5.413151 2.194137 6.585058 5.570963 5.519021 1.099196 7.682994 6.781763 7.751632 3.880752 3.778555 2.524605 2.492369 4.916127 1.807558 0.000000 2.998199 8.341227 5.013648 2.836910 5.218843 4.436097 5.870334 3.459628 6.546453 2.175827 4.205650 3.983102 7.995573 1.091582 3.461563 2.196226 6.456921 6.174232 6.128253 6.684585 5.075905 8.567531 8.609431 0.000000 C10H8BrCl2NO2 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 0 316.9224999999999 AuxInfo=1/0/N:9,13,7,14,12,16,15,8,10,11,1,2,3,6,5,4/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.1/rA:24BrClClOO1NCC3CC3C3C3CC3C3C3HHHHHHHH/rB:;;;;;s6;s6;s7;s4s8;s4s5s6;s8;s2s9;s10;s3s12;s1s14s15;s7;s7;s9;s9;s12;s13;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.4819910 0.1616262 0.1232950 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= 7140 NPrTT= 35059 LenC2= 6334 LenP2D= 20579. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 193 RedAO= T EigKep= 4.41D-04 NBF= 193 NBsUse= 193 1.00D-06 EigRej= -1.00D+00 NBFU= 193 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= 188 188 188 189 189 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -1523.39264273206 -1523.22567036542 0.166972366641 -1523.52956986670 -0.303899501273 -1523.55210070507 -0.022530838377 -1523.65107419146 -0.098973486391 -1523.65529396791 -0.004219776444 -1523.65641272638 -0.001118758474 -1523.65653561816 -0.000122891774 -1523.65653887332 -0.000003255164 -1523.65653983662 -0.000000963299 -1523.65653989048 -0.000000053866 -1523.65653990004 -0.000000009554 -1523.65653990047 -0.000000000432 -1523.65653990068 -0.000000000213 -1523.65653990070 -0.000000000017 -1523.65653990 15 1.509459646268e+03 -6.032903696630e+03 1.777279338133e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=179030849. IVT= 132973 IEndB= 132973 NGot= 939524096 MDV= 764143843 LenX= 764143843 LenY= 764106153 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= 18721 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= 939523659 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=178905397. 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= 18721 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. 73 vectors produced by pass 0 Test12= 1.12D-14 1.33D-09 XBig12= 4.03D+02 1.15D+01. AX will form 73 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 1.12D-14 1.33D-09 XBig12= 1.11D+02 1.53D+00. 72 vectors produced by pass 2 Test12= 1.12D-14 1.33D-09 XBig12= 7.95D-01 2.51D-01. 72 vectors produced by pass 3 Test12= 1.12D-14 1.33D-09 XBig12= 1.60D-03 5.45D-03. 64 vectors produced by pass 4 Test12= 1.12D-14 1.33D-09 XBig12= 3.86D-07 6.61D-05. 14 vectors produced by pass 5 Test12= 1.12D-14 1.33D-09 XBig12= 8.33D-11 7.87D-07. 2 vectors produced by pass 6 Test12= 1.12D-14 1.33D-09 XBig12= 1.44D-14 1.65D-08. 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 155.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 219.508 -30.106 173.984 5.242 7.718 73.926 375.588 -77.630 356.586 15.386 23.813 115.715 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1366.900S 2017-11-15T14:01:48.000+01:00 -100.72428 -100.70543 -18.84910 -18.78252 -14.09215 -10.07487 -10.00123 -9.99892 -9.99242 -9.99211 -9.98141 -9.97529 -9.95543 -9.95383 -9.94226 -9.20321 -9.18406 -7.02941 -7.01511 -7.01453 -7.00965 -6.99644 -6.99599 -1.06001 -0.98140 -0.91896 -0.84533 -0.79762 -0.79052 -0.77476 -0.73867 -0.71406 -0.69140 -0.66853 -0.60276 -0.59633 -0.58593 -0.56214 -0.50853 -0.50403 -0.46838 -0.46392 -0.45403 -0.44215 -0.43759 -0.42287 -0.40201 -0.39771 -0.38988 -0.38500 -0.37987 -0.37250 -0.36407 -0.34776 -0.34093 -0.33587 -0.32281 -0.30255 -0.29395 -0.27518 -0.27112 -0.26915 -0.26540 -0.26335 -0.24482 -0.21735 -0.08068 -0.07661 -0.06346 -0.05026 -0.03248 -0.01828 0.02096 0.04396 0.04620 0.05126 0.06051 0.06920 0.07035 0.07967 0.08790 0.09706 0.10858 0.12608 0.13349 0.14417 0.15146 0.15809 0.16839 0.17278 0.18407 0.19049 0.21147 0.21700 0.23014 0.24470 0.25791 0.26416 0.26611 0.27176 0.29083 0.29704 0.30760 0.31459 0.32469 0.32705 0.33302 0.34123 0.35263 0.35708 0.36579 0.37160 0.38078 0.38611 0.39265 0.39927 0.40232 0.41055 0.41758 0.45131 0.45657 0.46321 0.49235 0.49759 0.50834 0.51397 0.54674 0.56173 0.58089 0.59551 0.60350 0.63336 0.64816 0.67615 0.68569 0.68795 0.70393 0.71029 0.72026 0.72900 0.76245 0.79038 0.81069 0.81567 0.83135 0.84322 0.87225 0.90681 0.91579 0.93213 0.94003 0.96343 0.97347 1.00682 1.03791 1.06277 1.07867 1.08084 1.10322 1.12332 1.16092 1.17651 1.19745 1.26935 1.32209 1.35289 1.47522 1.62874 1.71707 5.85938 5.88582 5.88796 5.89682 5.90291 5.91313 7.65600 8.63582 8.87186 22.22734 22.37464 22.44255 22.47580 22.54420 22.55357 22.60537 22.61208 22.65575 22.74187 31.48067 41.48966 41.51305 217.50738 217.73575 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 O O N C C C C C C C C C C H H H H H H H H 0.069554 -0.074221 0.000817 -0.235565 -0.190839 -0.252649 -0.365814 0.335526 -0.360057 0.177252 0.182096 -0.302851 -0.575135 -0.279366 -0.056259 -0.185816 0.254925 0.242223 0.249308 0.245715 0.291166 0.265765 0.280480 0.283746 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 O O N C C C C C C C C C C 0.069554 -0.074221 0.000817 -0.235565 -0.190839 -0.252649 0.131334 0.335526 0.134966 0.177252 0.182096 -0.011685 -0.028890 0.004380 -0.056259 -0.185816 0.00000 -9.13151832e-01 -4.41447263e-01 3.77743351e-01 2.19508467e+02 -3.01062777e+01 1.73984443e+02 5.24196113e+00 7.71756572e+00 7.39258400e+01 -5.6845 -0.0019 -0.0007 -0.0007 2.9100 4.2731 16.5833 29.9469 45.2511 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 16.4830 29.9174 45.2385 88.2105 102.9800 109.9562 148.8796 176.5008 194.6577 215.0938 226.6166 255.4975 311.7347 332.2131 348.1840 376.7783 399.6168 428.2182 447.2080 589.1764 593.8171 610.4264 623.3879 653.0874 679.3067 681.1418 710.7333 748.7839 776.4396 843.2637 855.2362 861.3095 868.6946 910.3084 981.4387 1010.0882 1038.4950 1082.5794 1090.3771 1106.0293 1175.9595 1205.7106 1222.9494 1249.1991 1293.4306 1319.2119 1322.0097 1340.0909 1376.9675 1380.3125 1391.8087 1452.2745 1454.7403 1468.6022 1479.9198 1603.1739 1621.7706 1743.5738 2992.0393 3019.3600 3050.2543 3062.6305 3088.1592 3142.9560 3173.5686 3194.0216 16.1942 10.9016 4.2315 13.2448 7.2659 6.2648 17.0131 6.5159 9.2712 4.1416 2.9226 4.4076 5.0486 10.9767 6.2158 5.4444 8.8183 3.1207 6.1489 7.7922 4.6281 5.4599 9.6167 6.1556 9.6353 9.1911 4.5526 5.3290 1.4101 2.9242 1.4287 3.2432 1.4035 4.5823 2.8384 2.5149 1.7919 1.9179 3.6889 2.5217 1.5123 1.9669 1.3695 2.0363 1.2750 1.2624 1.4469 4.6121 2.3587 2.6134 2.8948 1.0954 1.0974 2.1551 1.5208 10.1396 8.6037 12.0830 1.0623 1.0598 1.0860 1.0712 1.1046 1.1108 1.0940 1.0939 0.0026 0.0057 0.0051 0.0607 0.0454 0.0446 0.2222 0.1196 0.2070 0.1129 0.0884 0.1695 0.2891 0.7138 0.4440 0.4554 0.8297 0.3372 0.7246 1.5937 0.9615 1.1987 2.2019 1.5469 2.6197 2.5124 1.3549 1.7604 0.5009 1.2251 0.6157 1.4176 0.6240 2.2373 1.6108 1.5118 1.1386 1.3243 2.5841 1.8175 1.2322 1.6847 1.2068 1.8723 1.2568 1.2944 1.4899 4.8799 2.6349 2.9337 3.3039 1.3612 1.3683 2.7386 1.9624 15.3544 13.3326 21.6425 5.6030 5.6926 5.9532 5.9196 6.2066 6.4652 6.4916 6.5749 1.0480 1.2948 3.1452 2.6551 2.4650 0.2288 0.5551 0.4356 1.4407 0.8370 0.1292 1.2867 9.0271 0.3707 0.5640 2.5502 2.3074 13.2936 6.8529 19.6469 18.3232 14.3557 2.3190 28.0556 9.8016 2.7583 1.0785 19.0246 31.1638 103.0555 5.6021 46.5755 50.1786 13.5986 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