Gaussian 09 GINC-KIMIK2034 CBGUSER 000170231 EM64L-G09RevD.01 6-Sep-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 559.8069999999999 0 1 AuxInfo=1/0/N:12,14,13,15,10,11,18,16,19,17,20,21,3,1,4,2,8,9,6,7,5/E:(1,2,3,4)(5,6)(7,8,9,10)(11,12)(13,14,15,16)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,19.1,20.1/rA:27BrBrBrBrSO1O1OOC3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;s5;s5;;;s5;s5;s10;s11;s10;s11;s1s14;s2s15;s3s12;s4s13;s8s16s18;s9s17s19;s12;s13;s14;s15;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7080.inp" -scrdir="/scratch/" chk=000170231.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000170231 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 79 79 79 79 32 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 78.9183361 78.9183361 78.9183361 78.9183361 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 3 4 5 5 5 5 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 18 19 16 17 18 19 6 7 10 11 20 26 21 27 12 14 13 15 18 22 19 23 16 24 17 25 20 21 20 21 1.8962 1.8963 1.8962 1.8962 1.4563 1.4571 1.746 1.7727 1.3653 0.9728 1.3655 0.9728 1.3949 1.395 1.3817 1.3818 1.3948 1.0872 1.3949 1.0863 1.3947 1.0872 1.3948 1.0862 1.3949 1.3948 1.3949 1.3948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 7 7 10 20 21 5 5 12 5 5 13 10 10 18 11 11 19 10 10 16 11 11 17 1 1 14 2 2 15 3 3 12 4 4 13 8 8 16 9 9 17 5 5 5 5 5 5 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 7 10 11 10 11 11 26 27 12 14 14 13 15 15 18 22 22 19 23 23 16 24 24 17 25 25 14 20 20 15 21 21 12 20 20 13 21 21 16 18 18 17 19 19 119.7734 106.3648 107.7484 109.0954 104.979 108.4891 108.475 108.4676 120.0074 120.0023 119.9903 119.0477 119.0448 121.9075 120.005 120.186 119.8078 119.0491 120.9579 119.9913 120.0048 120.3177 119.6753 119.0475 121.1122 119.8373 118.6547 121.3453 120.0 118.6546 121.3481 119.9973 118.6532 121.3437 120.0031 118.6582 121.3485 119.9933 120.0008 120.0023 119.9969 119.998 119.9967 120.0053 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D61 D62 D63 D64 6 6 7 7 11 11 6 6 7 7 10 10 26 26 27 27 5 5 14 14 5 5 12 12 5 5 15 15 5 5 13 13 10 10 22 22 11 11 23 23 10 10 24 24 11 11 25 25 1 1 14 14 2 2 15 15 3 3 12 12 4 4 13 13 5 5 5 5 5 5 5 5 5 5 5 5 8 8 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 10 10 10 10 10 10 11 11 11 11 11 11 20 20 21 21 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 18 18 18 18 19 19 19 19 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21 12 14 12 14 12 14 13 15 13 15 13 15 16 18 17 19 18 22 18 22 16 24 16 24 19 23 19 23 17 25 17 25 3 20 3 20 4 21 4 21 1 20 1 20 2 21 2 21 8 18 8 18 9 19 9 19 8 16 8 16 9 17 9 17 -154.3282 25.6448 -23.8369 156.1361 90.0016 -90.0254 -24.7696 155.2109 -153.4785 26.502 89.9992 -90.0202 0.0076 -179.9983 0.0129 -179.9984 179.9802 -0.4199 0.0072 179.6071 -179.9869 0.5538 -0.0138 -179.4732 179.979 -0.4863 -0.0009 179.5337 -179.9883 0.6455 -0.0084 -179.3745 179.9869 0.0022 0.3856 -179.5992 179.9832 0.0145 0.444 -179.5247 -179.9982 0.0111 -0.5353 179.4739 -179.9981 0.0041 -0.6237 179.3785 0.002 -179.9922 179.9925 -0.0017 0.0003 -179.9884 179.9981 0.0094 0.0165 -179.9893 -179.9991 -0.0049 0.0247 -179.9866 179.9925 -0.0188 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 146 162 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 27 27 27 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= 9591 NPrTT= 46758 LenC2= 8687 LenP2D= 27696. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 234 RedAO= T EigKep= 4.02D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 146 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00167 0.00827 0.01738 0.01773 0.02146 0.02150 0.02154 0.02156 0.02156 0.02157 0.02157 0.02157 0.02157 0.02159 0.02160 0.02164 0.02188 0.02193 0.02250 0.02256 0.02320 0.02680 0.10100 0.10533 0.11608 0.13184 0.15423 0.15989 0.15995 0.16001 0.16054 0.16941 0.17682 0.18368 0.18436 0.18438 0.18907 0.20288 0.23461 0.23499 0.23559 0.24151 0.24508 0.24963 0.24999 0.24999 0.25000 0.25000 0.25017 0.25364 0.25626 0.27174 0.29198 0.35135 0.35181 0.35244 0.35368 0.39096 0.42595 0.42694 0.42832 0.43386 0.46060 0.46475 0.46483 0.46509 0.46836 0.47356 0.48571 0.51116 0.51875 0.52808 0.53173 0.56129 0.93000 RFO step: Lambda=-1.64245487D-08. 1 2 0.00061881 0.00000014 0.00000009 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 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 D61 D62 D63 D64 3.71001 3.71002 3.66825 3.66825 3.09129 3.09131 3.57811 3.57844 2.60841 1.88203 2.60842 1.88203 2.65246 2.65037 2.65244 2.65035 2.65770 2.06768 2.65771 2.06768 2.65290 2.06756 2.65290 2.06756 2.69243 2.69243 2.69116 2.69116 2.17286 1.85112 1.86006 1.86008 1.85103 1.84625 1.93407 1.93406 2.06425 2.05269 2.16473 2.06427 2.05261 2.16479 2.05643 2.10671 2.11957 2.05640 2.10675 2.11957 2.03819 2.10751 2.13696 2.03816 2.10749 2.13702 2.09306 2.05834 2.13177 2.09307 2.05833 2.13176 2.09384 2.07828 2.11104 2.09384 2.07828 2.11104 2.15542 2.06396 2.06377 2.15541 2.06396 2.06379 -2.75861 0.32635 -0.41160 2.67336 1.55332 -1.64490 -0.41190 2.67300 -2.75884 0.32606 1.55311 -1.64517 -0.00515 3.12738 -0.00525 3.12728 3.11217 0.00309 0.03113 -3.07795 -3.11069 -0.00285 -0.02927 3.07856 3.11209 0.00302 0.03112 -3.07795 -3.11061 -0.00273 -0.02927 3.07862 3.13865 -0.01049 -0.03571 3.09834 3.13862 -0.01050 -0.03575 3.09832 3.14145 0.00712 0.03423 -3.10010 3.14146 0.00714 0.03420 -3.10013 0.00941 -3.12312 -3.13930 0.01135 0.00938 -3.12316 -3.13935 0.01131 -0.00847 3.12455 3.14060 -0.00956 -0.00841 3.12460 3.14065 -0.00952 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00005 0.00001 0.00003 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 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 0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 -0.00007 0.00000 0.00000 0.00002 0.00002 0.00025 0.00015 0.00004 -0.00005 0.00003 -0.00005 -0.00003 -0.00003 -0.00003 -0.00003 0.00005 0.00000 0.00006 0.00000 0.00006 0.00000 0.00007 0.00000 0.00001 0.00001 -0.00004 -0.00004 -0.00001 -0.00008 0.00007 0.00005 -0.00004 0.00000 0.00007 0.00007 0.00001 -0.00007 0.00006 -0.00001 -0.00005 0.00007 -0.00002 0.00008 -0.00006 -0.00002 0.00007 -0.00005 -0.00002 0.00002 0.00000 -0.00002 0.00004 -0.00002 -0.00004 0.00010 -0.00006 -0.00004 0.00010 -0.00006 0.00000 0.00005 -0.00004 0.00000 0.00004 -0.00004 -0.00004 -0.00004 0.00008 -0.00004 -0.00004 0.00008 -0.00046 -0.00050 -0.00049 -0.00053 -0.00050 -0.00054 -0.00026 -0.00029 -0.00027 -0.00030 -0.00032 -0.00035 -0.00004 -0.00003 -0.00004 -0.00002 -0.00003 -0.00004 0.00002 0.00001 0.00001 0.00005 -0.00003 0.00001 -0.00003 -0.00004 0.00001 -0.00001 0.00000 0.00002 -0.00003 -0.00001 -0.00002 0.00000 0.00000 0.00002 -0.00002 0.00003 0.00000 0.00004 0.00002 0.00002 -0.00002 -0.00002 0.00003 0.00003 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00005 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00005 -0.00005 0.00008 0.00000 0.00003 0.00001 0.00003 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00005 -0.00005 0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00006 -0.00007 -0.00005 -0.00005 -0.00005 -0.00005 0.00002 0.00002 0.00001 0.00002 0.00001 0.00002 -0.00002 0.00003 -0.00002 0.00002 -0.00006 -0.00003 -0.00005 -0.00002 0.00006 0.00003 0.00006 0.00003 -0.00004 -0.00001 -0.00005 -0.00002 0.00008 0.00000 0.00009 0.00001 0.00003 0.00000 0.00000 -0.00003 0.00008 -0.00004 0.00005 -0.00007 -0.00004 -0.00002 0.00000 0.00002 -0.00008 -0.00003 -0.00001 0.00004 0.00004 -0.00001 0.00002 -0.00003 0.00004 0.00000 0.00000 -0.00005 -0.00004 0.00001 -0.00001 0.00004 -0.00007 -0.00003 0.00004 0.00008 -0.00010 -0.00010 -0.00002 -0.00003 -0.00003 -0.00003 0.00032 0.00015 0.00007 -0.00004 0.00006 -0.00004 -0.00003 -0.00003 -0.00003 -0.00002 0.00005 0.00000 0.00005 0.00000 0.00006 0.00001 0.00006 0.00000 0.00000 0.00000 -0.00003 -0.00003 0.00000 -0.00008 0.00006 0.00005 -0.00003 0.00000 0.00001 0.00002 0.00001 -0.00008 0.00007 -0.00001 -0.00005 0.00005 -0.00003 0.00009 -0.00006 -0.00002 0.00007 -0.00005 0.00000 0.00001 0.00000 0.00000 0.00003 -0.00003 -0.00002 0.00010 -0.00008 -0.00002 0.00010 -0.00008 0.00000 0.00005 -0.00004 0.00000 0.00005 -0.00004 -0.00005 -0.00005 0.00010 -0.00005 -0.00005 0.00010 -0.00052 -0.00056 -0.00054 -0.00058 -0.00055 -0.00059 -0.00024 -0.00026 -0.00026 -0.00028 -0.00031 -0.00033 -0.00006 0.00000 -0.00007 0.00000 -0.00008 -0.00006 -0.00003 -0.00001 0.00008 0.00008 0.00003 0.00003 -0.00007 -0.00006 -0.00005 -0.00003 0.00008 0.00002 0.00005 0.00000 0.00002 0.00000 0.00000 -0.00002 0.00006 -0.00001 0.00004 -0.00002 -0.00002 0.00001 -0.00002 0.00000 -0.00005 -0.00001 0.00000 0.00004 0.00005 -0.00001 0.00003 -0.00003 0.00006 0.00000 0.00002 -0.00004 -0.00005 0.00001 -0.00003 0.00003 -0.00007 -0.00001 -0.00001 0.00005 3.70991 3.70992 3.66822 3.66822 3.09126 3.09128 3.57844 3.57859 2.60847 1.88198 2.60848 1.88199 2.65243 2.65034 2.65241 2.65033 2.65776 2.06768 2.65776 2.06768 2.65296 2.06757 2.65296 2.06757 2.69243 2.69243 2.69113 2.69113 2.17286 1.85104 1.86012 1.86013 1.85100 1.84626 1.93408 1.93408 2.06427 2.05261 2.16480 2.06426 2.05257 2.16484 2.05640 2.10680 2.11951 2.05637 2.10682 2.11952 2.03819 2.10752 2.13696 2.03816 2.10752 2.13698 2.09304 2.05844 2.13168 2.09305 2.05844 2.13168 2.09384 2.07832 2.11100 2.09384 2.07833 2.11100 2.15537 2.06391 2.06387 2.15536 2.06391 2.06388 -2.75913 0.32579 -0.41214 2.67278 1.55277 -1.64549 -0.41214 2.67274 -2.75910 0.32578 1.55280 -1.64550 -0.00522 3.12739 -0.00532 3.12728 3.11209 0.00303 0.03110 -3.07797 -3.11061 -0.00277 -0.02924 3.07860 3.11202 0.00297 0.03108 -3.07798 -3.11054 -0.00271 -0.02922 3.07862 3.13867 -0.01049 -0.03570 3.09832 3.13867 -0.01051 -0.03570 3.09829 3.14144 0.00712 0.03421 -3.10010 3.14141 0.00713 0.03420 -3.10008 0.00947 -3.12314 -3.13927 0.01131 0.00944 -3.12316 -3.13933 0.01126 -0.00852 3.12456 3.14057 -0.00953 -0.00848 3.12459 3.14064 -0.00947 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000048 0.000008 0.002461 0.000619 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.806091e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 3 4 5 5 5 5 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 18 19 16 17 18 19 6 7 10 11 20 26 21 27 12 14 13 15 18 22 19 23 16 24 17 25 20 21 20 21 1.9633 1.9633 1.9412 1.9412 1.6358 1.6359 1.8935 1.8936 1.3803 0.9959 1.3803 0.9959 1.4036 1.4025 1.4036 1.4025 1.4064 1.0942 1.4064 1.0942 1.4039 1.0941 1.4039 1.0941 1.4248 1.4248 1.4241 1.4241 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 6 6 6 7 7 10 20 21 5 5 12 5 5 13 10 10 18 11 11 19 10 10 16 11 11 17 1 1 14 2 2 15 3 3 12 4 4 13 8 8 16 9 9 17 5 5 5 5 5 5 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 7 10 11 10 11 11 26 27 12 14 14 13 15 15 18 22 22 19 23 23 16 24 24 17 25 25 14 20 20 15 21 21 12 20 20 13 21 21 16 18 18 17 19 19 124.4955 106.0611 106.5738 106.5747 106.0564 105.7825 110.814 110.8132 118.273 117.6105 124.03 118.2738 117.6061 124.0334 117.825 120.7056 121.4425 117.8228 120.7079 121.4423 116.7798 120.7516 122.439 116.778 120.7503 122.4421 119.9233 117.9342 122.1412 119.9238 117.9339 122.1411 119.9683 119.0765 120.9538 119.9681 119.0766 120.9539 123.4963 118.2562 118.2456 123.4959 118.2559 118.2462 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D60 D61 D62 D63 6 6 7 7 11 11 6 6 7 7 10 10 26 26 27 27 5 5 14 14 5 5 12 12 5 5 15 15 5 5 13 13 10 10 22 22 11 11 23 23 10 10 24 24 11 11 25 25 1 1 14 14 2 2 15 15 3 3 12 12 4 4 13 5 5 5 5 5 5 5 5 5 5 5 5 8 8 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 10 10 10 10 10 10 11 11 11 11 11 11 20 20 21 21 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 18 18 18 18 19 19 19 19 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 12 14 12 14 12 14 13 15 13 15 13 15 16 18 17 19 18 22 18 22 16 24 16 24 19 23 19 23 17 25 17 25 3 20 3 20 4 21 4 21 1 20 1 20 2 21 2 21 8 18 8 18 9 19 9 19 8 16 8 16 9 17 9 -158.0569 18.6987 -23.5831 153.1725 88.9987 -94.2457 -23.6001 153.1519 -158.0701 18.6819 88.9866 -94.2614 -0.2954 179.1857 -0.3007 179.1802 178.3144 0.177 1.7836 -176.3538 -178.2292 -0.1633 -1.6772 176.3887 178.3099 0.1732 1.7833 -176.3534 -178.2251 -0.1564 -1.677 176.3916 179.8313 -0.6011 -2.0458 177.5218 179.8296 -0.6019 -2.0482 177.5204 179.9919 0.4079 1.9615 -177.6226 179.9927 0.4091 1.9594 -177.6242 0.5393 -178.9418 -179.8687 0.6501 0.5372 -178.9437 -179.8713 0.6478 -0.4852 179.0236 179.9434 -0.5478 -0.4819 179.0267 179.9458 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 559.8069999999999 AuxInfo=1/0/N:12,14,13,15,10,11,18,16,19,17,20,21,3,1,4,2,8,9,6,7,5/E:(1,2,3,4)(5,6)(7,8,9,10)(11,12)(13,14,15,16)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,19.1,20.1/rA:27BrBrBrBrSO1O1OOC3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;s5;s5;;;s5;s5;s10;s11;s10;s11;s1s14;s2s15;s3s12;s4s13;s8s16s18;s9s17s19;s12;s13;s14;s15;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.612291 0.000000 5.744003 7.706403 0.000000 7.706505 5.744003 9.610924 0.000000 5.548714 5.548825 5.548690 5.548864 0.000000 5.437722 6.660201 6.636120 5.467422 1.456282 0.000000 6.683634 5.408551 5.495759 6.612390 1.457142 2.520214 0.000000 3.095038 9.132770 3.094962 9.131953 5.901130 6.464118 6.524698 0.000000 9.132820 3.095031 9.131889 3.094977 5.901307 6.495007 6.433684 9.579105 0.000000 4.154332 6.252954 4.154229 6.252668 1.745991 2.569443 2.614640 4.155139 6.664218 0.000000 6.266873 4.135139 6.266496 4.135096 1.772736 2.614820 2.569270 6.678695 4.128572 2.855553 0.000000 4.685633 6.216510 2.842088 7.246821 2.725842 3.820817 2.973278 3.662516 7.169776 1.394891 3.649709 0.000000 6.216471 4.685655 7.246673 2.842275 2.725826 2.945863 3.799560 7.169683 3.662672 3.631056 1.381678 4.643884 0.000000 2.842089 7.247602 4.685596 6.216440 2.725868 2.917676 3.863390 3.662512 7.170220 1.395004 3.649952 2.416001 3.966302 0.000000 7.247517 2.842194 6.216299 4.685629 2.725879 3.842255 2.889770 7.170099 3.662615 3.631296 1.381790 3.966302 2.415901 4.644468 0.000000 1.896227 8.092916 4.180097 7.183857 4.023935 4.291690 5.001705 2.390510 8.086996 2.416052 4.863431 2.789717 5.162943 1.394746 5.700611 0.000000 8.092931 1.896265 7.183811 4.180072 4.024043 4.976316 4.261858 8.086988 2.390519 4.847088 2.393013 5.163033 2.789702 5.700706 1.394833 6.682754 0.000000 4.180093 7.184282 1.896230 8.092061 4.023921 4.950181 4.351039 2.390466 8.086706 2.415976 4.863303 1.394769 5.700070 2.789676 5.163152 2.416001 6.230503 0.000000 7.184415 4.180125 8.092122 1.896207 4.024099 4.321950 4.924444 8.086825 2.390504 4.847064 2.393025 5.700270 1.394937 5.163341 2.789733 6.230603 2.416001 6.682402 0.000000 2.879839 8.064694 2.879761 8.063991 4.535807 5.139575 5.198133 1.365323 8.508361 2.789816 5.368299 2.415931 5.919179 2.415936 5.919572 1.394937 6.915254 1.394865 6.915117 0.000000 8.064650 2.879833 8.063842 2.879787 4.535839 5.169273 5.110053 8.508273 1.365469 5.352305 2.763103 5.919169 2.415938 5.919581 2.415895 6.915165 1.394841 6.914906 1.394842 7.362604 0.000000 5.772818 5.688209 2.934349 7.554195 2.872322 4.166489 2.603168 4.540085 7.079905 2.157042 3.675557 1.087217 4.878045 3.402564 3.660952 3.876916 4.881733 2.152910 5.850306 3.399902 5.851674 0.000000 5.686036 5.771941 7.550530 2.937738 2.868648 2.575738 4.148077 7.076769 4.541357 3.654584 2.152538 4.874342 1.086347 3.657657 3.400395 4.878642 3.876029 5.846577 2.154295 5.848441 3.400350 5.288222 0.000000 2.931940 7.555582 5.772737 5.688032 2.874682 2.556559 4.199394 4.538735 7.080492 2.158506 3.677129 3.403383 3.661817 1.087177 4.879729 2.151441 5.851452 3.876816 4.882396 3.398981 5.852480 4.303903 3.079101 0.000000 7.552019 2.934763 5.685656 5.771797 2.871438 4.181225 2.529400 7.077264 4.539638 3.656355 2.154147 3.658615 3.401293 4.876169 1.086227 5.847886 2.152463 4.879219 3.875923 5.849217 3.399143 3.079205 4.298903 5.291613 0.000000 2.436561 9.706856 4.066494 9.143703 6.277595 6.655702 7.055108 0.972842 9.874233 4.557808 7.038249 4.326834 7.364689 3.776632 7.661803 2.388200 8.541995 3.187757 8.276737 1.911111 8.824075 5.290930 7.146168 4.476369 7.681633 0.000000 9.706737 2.436494 9.143472 4.066438 6.277623 7.026078 6.624439 9.874057 0.972776 7.023978 4.531647 7.364609 4.326835 7.661760 3.776615 8.541835 2.388095 8.276450 3.187681 8.823986 1.911104 7.148866 5.291608 7.684829 4.477812 10.247017 0.000000 0.1454984 0.0704962 0.0541941 -10.02364 -10.02102 -9.99849 -9.99635 -9.99326 -9.99119 -9.96470 -9.96151 -9.96103 -9.95914 -9.95804 -9.95576 -7.93422 -5.95412 -5.95090 -5.94947 -1.09356 -1.03560 -1.03320 -0.97197 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0.38937 0.39763 0.40314 0.40645 0.41079 0.41486 0.42264 0.42644 0.43813 0.44994 0.46036 0.46247 0.46945 0.47406 0.49019 0.49346 0.49965 0.52325 0.53116 0.54655 0.55219 0.57286 0.58055 0.58729 0.61220 0.61813 0.63594 0.63785 0.67684 0.68803 0.69186 0.69708 0.70877 0.71551 0.72508 0.74246 0.76150 0.77193 0.78811 0.79719 0.83198 0.84812 0.86987 0.87139 0.89230 0.89709 0.90066 0.94618 0.94959 0.97533 0.98045 1.02036 1.02946 1.03281 1.03873 1.05780 1.06096 1.07126 1.09912 1.27740 1.28736 1.34275 1.37198 1.48090 1.61938 1.72319 1.72570 5.07503 5.11171 5.23937 7.29780 7.80954 7.83452 8.53637 8.58685 22.20889 22.24885 22.49483 22.52288 22.52689 22.53797 22.61692 22.63969 22.66663 22.67503 22.75334 22.78354 41.49731 41.50160 41.51401 41.53283 191.77123 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.33154 -18.83290 -18.83039 -18.75676 -18.75663 -10.02364 -10.02102 -9.99849 -9.99635 -9.99326 -9.99119 -9.96470 -9.96151 -9.96103 -9.95914 -9.95804 -9.95576 -7.93422 -5.95412 -5.95090 -5.94947 -1.09356 -1.03560 -1.03320 -0.97197 -0.86011 -0.85836 -0.82118 -0.81941 -0.79528 -0.78598 -0.75036 -0.73318 -0.70992 -0.70908 -0.67224 -0.62911 -0.60901 -0.60626 -0.56414 -0.54824 -0.54526 -0.53072 -0.49672 -0.49405 -0.46833 -0.43782 -0.43644 -0.43119 -0.43031 -0.42575 -0.42390 -0.41673 -0.41473 -0.40664 -0.37847 -0.37454 -0.35571 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.21543 0.80162 1.30807 1.01915 1.34026 0.46497 0.21857 0.50020 0.01320 0.01007 0.01386 1.21530 0.80138 1.30817 1.01982 1.33989 0.46602 0.21922 0.50089 0.01343 0.01021 0.01405 1.21452 0.79768 1.31909 1.00129 1.33937 0.46562 0.21623 0.49787 0.01947 0.01514 0.01835 1.21438 0.79750 1.31912 1.00212 1.33899 0.46652 0.21697 0.49842 0.01971 0.01528 0.01856 0.74088 1.22760 0.97481 1.00614 1.13734 0.46509 1.79993 1.80065 1.79992 0.20819 0.20678 0.20837 0.75496 0.76462 0.74592 0.49100 0.20082 0.44563 1.13252 0.85908 0.95499 1.02656 1.25459 1.01267 1.14444 0.44775 0.30860 0.40963 1.13253 0.85908 0.95509 1.02634 1.25316 1.01296 1.14485 0.44775 0.30906 0.41018 1.13226 0.85942 0.95020 0.89398 1.12100 1.14998 1.20590 0.33811 0.29789 0.42007 1.13226 0.85943 0.94994 0.89407 1.12158 1.14937 1.20645 0.33907 0.29773 0.42054 1.17421 0.81386 0.74066 0.53243 0.85856 0.94368 0.87651 0.06638 0.03225 0.11518 1.17422 0.81384 0.74133 0.52337 0.85303 0.94810 0.87350 0.07091 0.01916 0.12176 1.17435 0.81394 0.75436 0.52229 0.86205 0.95898 0.80946 0.04599 0.15300 0.09494 1.17433 0.81393 0.75408 0.51686 0.86432 0.96245 0.81251 0.04891 0.15321 0.09420 1.17434 0.81395 0.75395 0.51792 0.86089 0.95959 0.81089 0.04090 0.15564 0.08591 1.17432 0.81395 0.75371 0.51196 0.86315 0.96309 0.81391 0.04391 0.15567 0.08483 1.17433 0.81398 0.73157 0.72051 0.90553 0.80802 0.89079 0.22997 -0.09197 0.27070 1.17433 0.81397 0.73175 0.72346 0.90531 0.80756 0.89020 0.23220 -0.09122 0.27171 1.17435 0.81398 0.73346 0.72633 0.89715 0.82243 0.87502 0.17538 -0.07655 0.23037 1.17435 0.81398 0.73361 0.72926 0.89692 0.82197 0.87444 0.17779 -0.07591 0.23153 1.17435 0.81389 0.77680 0.23369 0.80617 0.95305 0.81681 0.06682 -0.37889 0.10531 1.17434 0.81389 0.77642 0.23121 0.80698 0.95235 0.81839 0.06689 -0.38204 0.10540 0.50830 0.19965 0.50822 0.19683 0.50843 0.20096 0.50836 0.19805 0.48514 0.16546 0.48533 0.16562 -0.2818 -0.0040 4.5366 4.5453 -156.8592 -157.3211 -182.4873 17.9512 0.0076 0.0062 8.6967 8.2348 -16.9314 17.9512 0.0076 0.0062 -3.2035 -0.0245 -11.1012 -1.1805 -0.2279 1.4026 -0.8687 0.0380 4.7233 34.6827 -9865.9443 -3426.5409 -1704.7497 472.2456 -5.9698 0.8180 0.0129 0.0054 0.1119 -2088.5332 -1894.5695 -905.5726 -0.0512 -1.2271 58.7500 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 559.8069999999999 AuxInfo=1/0/N:12,14,13,15,10,11,18,16,19,17,20,21,3,1,4,2,8,9,6,7,5/E:(1,2,3,4)(5,6)(7,8,9,10)(11,12)(13,14,15,16)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,19.1,20.1/rA:27BrBrBrBrSO1O1OOC3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;s5;s5;;;s5;s5;s10;s11;s10;s11;s1s14;s2s15;s3s12;s4s13;s8s16s18;s9s17s19;s12;s13;s14;s15;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.048563 0.000000 5.804793 8.041941 0.000000 8.041272 5.804796 9.775649 0.000000 5.742548 5.742635 5.734181 5.734346 0.000000 5.605832 6.953809 6.960610 5.639366 1.635839 0.000000 6.953847 5.605672 5.639079 6.960722 1.635851 2.895345 0.000000 3.160586 9.482180 3.058942 9.340459 6.066538 6.707104 6.696104 0.000000 9.481907 3.160575 9.340887 3.058944 6.066670 6.696206 6.707059 9.816356 0.000000 4.220771 6.527173 4.210929 6.442047 1.893456 2.824005 2.833434 4.173712 6.860447 0.000000 6.526941 4.220757 6.442124 4.210906 1.893631 2.833555 2.824074 6.860322 4.173671 3.020170 0.000000 4.785070 6.468726 2.910918 7.397031 2.841319 4.082849 3.095835 3.702836 7.333732 1.403622 3.770341 0.000000 6.468260 4.785091 7.397003 2.910922 2.841477 3.096066 4.082954 7.333419 3.702844 3.770240 1.403610 4.748535 0.000000 2.928294 7.560137 4.787438 6.430092 2.830856 3.048089 4.067092 3.752248 7.397119 1.402516 3.815086 2.478018 4.112308 0.000000 7.560041 2.928305 6.430396 4.787451 2.830942 4.067073 3.047984 7.397178 3.752250 3.815200 1.402506 4.112582 2.478038 4.849453 0.000000 1.963254 8.420635 4.238355 7.390575 4.131889 4.431754 5.176736 2.471017 8.316080 2.390002 5.019399 2.822203 5.301277 1.403854 5.906775 0.000000 8.420495 1.963258 7.390989 4.238364 4.131992 5.176752 4.431656 8.316155 2.471018 5.019540 2.389971 5.301606 2.822219 5.906770 1.403855 6.894553 0.000000 4.247883 7.475177 1.941153 8.239476 4.149440 5.197368 4.475046 2.407177 8.265051 2.406444 4.994237 1.406397 5.809246 2.846387 5.334449 2.445099 6.397026 0.000000 7.474726 4.247890 8.239589 1.941156 4.149593 4.475243 5.197424 8.264804 2.407179 4.994220 2.406410 5.809355 1.406401 5.334240 2.846397 6.396758 2.445107 6.798620 0.000000 2.916344 8.408056 2.912559 8.253524 4.687083 5.365011 5.377230 1.380310 8.734182 2.794152 5.540076 2.462993 6.065431 2.475681 6.140990 1.424772 7.135269 1.424100 7.076714 0.000000 8.407769 2.916344 8.253846 2.912565 4.687210 5.377326 5.364976 8.734126 1.380316 5.540162 2.794106 6.065685 2.462998 6.140900 2.475680 7.135156 1.424772 7.076889 1.424101 7.577641 0.000000 5.878167 5.925644 3.040619 7.691296 2.950145 4.418208 2.643822 4.591368 7.236904 2.176190 3.770379 1.094170 4.966777 3.459163 3.778065 3.915432 5.000337 2.186459 5.944946 3.461670 5.980991 0.000000 5.925029 5.878187 7.691115 3.040617 2.950312 2.644188 4.418392 7.236445 4.591370 3.770178 2.176203 4.966651 1.094169 3.777669 3.459186 4.999867 3.915448 5.944698 2.186460 5.980594 3.461671 5.361759 0.000000 3.070630 7.872399 5.880397 5.975870 2.933718 2.566632 4.381933 4.660482 7.349545 2.175627 3.849381 3.459614 3.845420 1.094107 5.085599 2.194462 6.075069 3.939535 5.105089 3.477010 6.114600 4.346309 3.243358 0.000000 7.872362 3.070703 5.976197 5.880413 2.933695 4.381784 2.566382 7.349658 4.660515 3.849471 2.175606 3.845685 3.459615 5.085610 1.094108 6.075109 2.194496 5.105315 3.939547 6.114727 3.477031 3.243750 4.346307 5.472893 0.000000 2.535308 10.132298 4.054453 9.444104 6.513827 6.945568 7.307660 0.995925 10.196898 4.644651 7.301867 4.428300 7.614174 3.930361 7.969920 2.533601 8.854866 3.252042 8.544791 1.968266 9.139049 5.397706 7.392656 4.671997 8.023663 0.000000 10.132147 2.535279 9.444687 4.054455 6.513933 7.307696 6.945459 10.197049 0.995925 7.302049 4.644601 7.614574 4.428300 7.969933 3.930347 8.854899 2.533586 8.545159 3.252038 9.139233 1.968262 7.393198 5.397701 8.023606 4.672022 10.650910 0.000000 0.1405701 0.0652588 0.0509568 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= 226 226 226 226 226 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 9591 NPrTT= 46758 LenC2= 8609 LenP2D= 27157. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 234 RedAO= T EigKep= 4.95D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 224 225 225 225 225 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -1211.48632108383 -1211.42450424179 0.061816842038 -1211.90070357729 -0.476199335502 -1211.91173837385 -0.011034796560 -1212.04904541709 -0.137307043236 -1212.05605181096 -0.007006393869 -1212.05828850517 -0.002236694213 -1212.05840981093 -0.000121305759 -1212.05841523831 -0.000005427375 -1212.05841605230 -0.000000813994 -1212.05841632956 -0.000000277260 -1212.05841633433 -0.000000004773 -1212.05841633589 -0.000000001560 -1212.05841633594 -0.000000000049 -1212.05841633597 -0.000000000031 -1212.05841633599 -0.000000000014 -1212.05841634 16 1.174263649924e+03 -6.125328765271e+03 2.089030697209e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675760. IVT= 185680 IEndB= 185680 NGot= 939524096 MDV= 561337157 LenX= 561337157 LenY= 561281960 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -1.10863144e-01 -1.59122493e-03 1.78481969e+00 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 35 35 35 35 16 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 -0.010827158 -0.018637426 0.007702557 0.010986114 0.018789927 0.007832602 -0.009182575 0.013083241 0.006563813 0.009339749 -0.013222795 0.006689449 0.008370090 0.001002545 0.098877980 -0.001414546 -0.157093069 -0.085756432 0.001370035 0.156104533 -0.085228912 -0.006287359 0.023152874 0.004656518 0.006755062 -0.023135687 0.005033962 -0.038787203 0.002047240 0.036737214 0.014775880 -0.002002805 0.022495797 0.004308034 0.009179098 -0.001538916 0.002534338 -0.015142440 0.003422013 0.004933147 -0.012680388 -0.002223962 0.001833428 0.018634479 0.002770768 0.023766031 0.002041870 -0.017252936 -0.022534980 -0.000899018 -0.016494113 0.010222510 0.005154510 -0.007700905 -0.009080273 -0.006331638 -0.006959937 -0.015527171 -0.002687108 0.010489068 0.015279987 0.002689898 0.010201835 0.001586343 0.004300449 -0.003373590 -0.001975565 -0.004264701 -0.003734190 0.002272644 -0.003631353 -0.004079666 -0.002673722 0.003599322 -0.004477906 -0.010856917 -0.017885368 0.007685315 0.010814076 0.017833811 0.007662574 0.157093069 0.032340445 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1212.13624225248 -1212.13627322830 -0.000030975827 -1212.13627226016 0.000000968142 -1212.13627343607 -0.000001175904 -1212.13627344849 -0.000000012429 -1212.13627349653 -0.000000048031 -1212.13627349858 -0.000000002058 -1212.13627349864 -0.000000000059 -1212.13627349867 -0.000000000031 -1212.13627350 9 1.172019842476e+03 -6.012847445360e+03 2.034526533601e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675760. IVT= 185680 IEndB= 185680 NGot= 939524096 MDV= 561337157 LenX= 561337157 LenY= 561281960 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= 27495 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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-0.37961 0.34847 0.08218 0.07722 0.05687 -0.12076 -0.21324 -0.15168 -0.15196 0.11178 0.09456 -0.00122 0.05183 -0.15151 -0.24111 0.46006 -0.27153 0.32877 0.70741 0.60504 0.01551 -0.28491 0.09433 -1.09855 -0.72815 -0.97678 -0.67015 -0.48173 0.04675 0.18751 0.20438 0.13705 -0.32233 0.20720 0.44846 -0.58071 -0.67646 0.66083 0.08750 -0.23734 0.02256 -0.04463 -0.01896 0.06728 0.05606 0.06859 -0.27700 0.30315 -0.00619 -0.02638 -0.00279 -0.43022 -0.47316 0.25177 0.31216 -0.30281 -0.00205 -0.00232 -0.02013 -0.03619 0.03701 -0.02510 0.02853 0.02876 0.01560 -0.01654 -0.02487 -0.02457 -0.00350 -0.00075 -0.00199 -0.00322 -0.00773 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 3 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 4 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 5 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|4 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|5 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.21679 0.79264 1.28314 1.02883 1.34017 0.46594 0.25129 0.51886 0.01371 0.00874 0.01524 1.21679 0.79264 1.28333 1.02883 1.33998 0.46614 0.25130 0.51866 0.01372 0.00874 0.01523 1.21590 0.79145 1.30930 1.01448 1.32441 0.46850 0.23725 0.49642 0.01920 0.01526 0.01839 1.21590 0.79145 1.30953 1.01450 1.32417 0.46878 0.23726 0.49614 0.01921 0.01526 0.01839 0.74101 1.22740 0.97771 1.00501 1.12137 0.65699 1.79778 1.79668 1.79728 0.20946 0.20760 0.20932 0.70754 0.71213 0.70034 0.50282 0.26290 0.49306 1.13287 0.85889 0.98043 1.01431 1.25411 0.86412 1.14110 0.49806 0.31897 0.45547 1.13287 0.85889 0.98043 1.01430 1.25410 0.86409 1.14113 0.49807 0.31895 0.45550 1.13230 0.85940 0.95123 0.90269 1.10438 1.14934 1.20315 0.33148 0.31829 0.42375 1.13230 0.85940 0.95123 0.90270 1.10494 1.14934 1.20258 0.33198 0.31829 0.42325 1.17443 0.81389 0.74366 0.56850 0.81006 0.93502 0.83121 0.10133 -0.03050 0.14732 1.17443 0.81389 0.74366 0.56850 0.81018 0.93502 0.83102 0.10200 -0.03057 0.14673 1.17436 0.81400 0.75482 0.52910 0.85588 0.95302 0.81247 0.05376 0.13894 0.10294 1.17436 0.81400 0.75482 0.52910 0.85558 0.95302 0.81277 0.05428 0.13894 0.10245 1.17435 0.81401 0.75447 0.53522 0.85365 0.95377 0.81727 0.05260 0.14388 0.11538 1.17435 0.81401 0.75447 0.53524 0.85335 0.95377 0.81757 0.05303 0.14388 0.11495 1.17445 0.81399 0.73470 0.72204 0.88401 0.77958 0.88243 0.18564 -0.05388 0.24246 1.17445 0.81399 0.73470 0.72205 0.88392 0.77958 0.88251 0.18600 -0.05387 0.24209 1.17445 0.81399 0.73665 0.72878 0.88241 0.80325 0.86171 0.16814 -0.04413 0.22485 1.17445 0.81399 0.73665 0.72879 0.88230 0.80325 0.86181 0.16851 -0.04412 0.22447 1.17440 0.81398 0.77348 0.27179 0.79852 0.93371 0.81066 0.07310 -0.31551 0.11375 1.17440 0.81398 0.77347 0.27179 0.79861 0.93370 0.81059 0.07337 -0.31550 0.11348 0.50255 0.19926 0.50255 0.19927 0.50132 0.19480 0.50132 0.19479 0.47080 0.16560 0.47080 0.16561 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 Br Br Br Br S O O O O C C C C C C C C C C C C H H H H H H 0.064646 0.064639 0.089446 0.089436 0.873587 -0.518325 -0.518340 -0.376003 -0.376008 -0.094924 -0.094851 -0.189294 -0.189321 -0.214604 -0.214626 -0.365421 -0.365422 -0.350082 -0.350091 0.552113 0.552116 0.298194 0.298175 0.303876 0.303892 0.363598 0.363594 0.00000 -2.20241845e-03 -7.09722828e-05 1.74471679e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0056 -0.0002 4.4346 4.4346 -153.3637 -160.2453 -183.3343 17.7063 0.0277 0.0183 12.2841 5.4025 -17.6865 17.7063 0.0277 0.0183 0.3588 -0.0070 -11.1407 0.1308 -0.0979 14.9281 0.1913 0.0703 3.5400 33.1549 -10380.1867 -3569.0675 -1831.1745 440.0863 -5.0016 -80.6109 0.0461 -4.8007 0.2687 -2236.1470 -2014.9717 -948.4517 0.3953 -1.4660 35.5736 0 -1212.1362735 7.373E-9 1.901E-5 9.132892,4.0165944,-13.1494864,13.1641788,0.0205807,0.013608 C01 [X(C12H6Br4O4S1)] -0.0022024 -0.000071 1.7447168 @ 0.000007261 0.000008182 -0.000006113 -0.000007352 -0.000008655 -0.000006201 0.000002922 0.000000824 -0.000001897 -0.000002703 -0.000000392 -0.000002453 0.000033545 0.000003934 -0.000047338 -0.000003137 0.000005464 0.000006620 0.000000234 -0.000010103 0.000006771 -0.000022799 -0.000008847 0.000018224 0.000020794 0.000009327 0.000017246 -0.000053573 -0.000001390 0.000037123 0.000018276 0.000002711 0.000009163 0.000024333 -0.000008054 -0.000014008 -0.000019537 0.000007622 -0.000012036 0.000021015 0.000012665 -0.000016129 -0.000021745 -0.000014291 -0.000011208 -0.000035894 -0.000025894 0.000025672 0.000036020 0.000028282 0.000026235 -0.000028435 0.000002617 0.000020880 0.000026678 -0.000003752 0.000022450 0.000045868 0.000016132 -0.000038361 -0.000043392 -0.000017040 -0.000037561 -0.000001895 0.000004343 0.000002551 0.000001209 -0.000003850 0.000002080 -0.000001371 -0.000002146 0.000000669 0.000003411 0.000002555 0.000001136 0.000002727 0.000013518 -0.000002038 -0.000002463 -0.000013765 -0.000001476 559.8069999999999 AuxInfo=1/0/N:12,14,13,15,10,11,18,16,19,17,20,21,3,1,4,2,8,9,6,7,5/E:(1,2,3,4)(5,6)(7,8,9,10)(11,12)(13,14,15,16)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,19.1,20.1/rA:27BrBrBrBrSO1O1OOC3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;s5;s5;;;s5;s5;s10;s11;s10;s11;s1s14;s2s15;s3s12;s4s13;s8s16s18;s9s17s19;s12;s13;s14;s15;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000170231 EM64L-G09RevD.01 6-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C12H6Br4O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 559.8069999999999 0 1 AuxInfo=1/0/N:12,14,13,15,10,11,18,16,19,17,20,21,3,1,4,2,8,9,6,7,5/E:(1,2,3,4)(5,6)(7,8,9,10)(11,12)(13,14,15,16)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,19.1,20.1/rA:27BrBrBrBrSO1O1OOC3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;s5;s5;;;s5;s5;s10;s11;s10;s11;s1s14;s2s15;s3s12;s4s13;s8s16s18;s9s17s19;s12;s13;s14;s15;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7732.inp" -scrdir="/scratch/" chk=000170231-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 000170231 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 79 79 79 79 32 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 78.9183361 78.9183361 78.9183361 78.9183361 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000058 0.000019 0.001885 0.000666 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -8.762628e-08 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1594.1648509566 234 520 234 77 77 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 27 27 27 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 559.8069999999999 AuxInfo=1/0/N:12,14,13,15,10,11,18,16,19,17,20,21,3,1,4,2,8,9,6,7,5/E:(1,2,3,4)(5,6)(7,8,9,10)(11,12)(13,14,15,16)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,19.1,20.1/rA:27BrBrBrBrSO1O1OOC3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;s5;s5;;;s5;s5;s10;s11;s10;s11;s1s14;s2s15;s3s12;s4s13;s8s16s18;s9s17s19;s12;s13;s14;s15;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.048562 0.000000 5.804793 8.041940 0.000000 8.041272 5.804796 9.775649 0.000000 5.742547 5.742635 5.734181 5.734346 0.000000 5.605831 6.953808 6.960609 5.639366 1.635838 0.000000 6.953848 5.605671 5.639079 6.960722 1.635852 2.895345 0.000000 3.160587 9.482180 3.058942 9.340459 6.066537 6.707103 6.696104 0.000000 9.481907 3.160574 9.340886 3.058945 6.066670 6.696205 6.707059 9.816357 0.000000 4.220771 6.527173 4.210928 6.442047 1.893456 2.824004 2.833434 4.173711 6.860448 0.000000 6.526942 4.220756 6.442124 4.210905 1.893632 2.833555 2.824075 6.860323 4.173671 3.020170 0.000000 4.785070 6.468726 2.910917 7.397031 2.841319 4.082848 3.095836 3.702836 7.333732 1.403622 3.770342 0.000000 6.468260 4.785090 7.397003 2.910921 2.841478 3.096066 4.082954 7.333419 3.702844 3.770241 1.403610 4.748535 0.000000 2.928294 7.560137 4.787437 6.430091 2.830856 3.048089 4.067092 3.752247 7.397119 1.402516 3.815086 2.478018 4.112308 0.000000 7.560042 2.928305 6.430396 4.787451 2.830942 4.067073 3.047984 7.397178 3.752249 3.815201 1.402506 4.112582 2.478037 4.849453 0.000000 1.963254 8.420634 4.238354 7.390575 4.131889 4.431753 5.176736 2.471017 8.316080 2.390002 5.019399 2.822203 5.301278 1.403854 5.906776 0.000000 8.420494 1.963259 7.390988 4.238364 4.131992 5.176752 4.431655 8.316155 2.471017 5.019540 2.389970 5.301606 2.822218 5.906769 1.403854 6.894553 0.000000 4.247884 7.475176 1.941153 8.239476 4.149439 5.197367 4.475046 2.407177 8.265051 2.406443 4.994237 1.406396 5.809246 2.846386 5.334449 2.445099 6.397026 0.000000 7.474725 4.247889 8.239588 1.941157 4.149593 4.475243 5.197423 8.264804 2.407179 4.994220 2.406409 5.809355 1.406400 5.334240 2.846396 6.396758 2.445106 6.798619 0.000000 2.916344 8.408056 2.912559 8.253523 4.687083 5.365011 5.377231 1.380310 8.734182 2.794152 5.540077 2.462993 6.065431 2.475681 6.140990 1.424772 7.135269 1.424101 7.076714 0.000000 8.407769 2.916343 8.253845 2.912565 4.687210 5.377325 5.364975 8.734126 1.380316 5.540162 2.794106 6.065685 2.462997 6.140899 2.475679 7.135156 1.424771 7.076889 1.424101 7.577640 0.000000 5.878167 5.925644 3.040618 7.691296 2.950146 4.418207 2.643822 4.591367 7.236904 2.176190 3.770380 1.094170 4.966777 3.459163 3.778066 3.915432 5.000337 2.186459 5.944946 3.461669 5.980991 0.000000 5.925028 5.878187 7.691115 3.040617 2.950312 2.644188 4.418392 7.236444 4.591370 3.770178 2.176202 4.966651 1.094169 3.777669 3.459186 4.999867 3.915447 5.944697 2.186460 5.980594 3.461671 5.361759 0.000000 3.070630 7.872399 5.880396 5.975871 2.933718 2.566632 4.381933 4.660482 7.349546 2.175628 3.849382 3.459614 3.845421 1.094107 5.085600 2.194462 6.075069 3.939536 5.105089 3.477010 6.114601 4.346310 3.243358 0.000000 7.872362 3.070702 5.976196 5.880413 2.933696 4.381784 2.566382 7.349658 4.660514 3.849471 2.175606 3.845685 3.459615 5.085610 1.094108 6.075109 2.194496 5.105315 3.939547 6.114727 3.477031 3.243751 4.346307 5.472893 0.000000 2.535308 10.132297 4.054453 9.444105 6.513827 6.945568 7.307661 0.995925 10.196898 4.644652 7.301868 4.428300 7.614174 3.930360 7.969920 2.533601 8.854866 3.252043 8.544791 1.968266 9.139049 5.397706 7.392656 4.671996 8.023663 0.000000 10.132147 2.535279 9.444687 4.054455 6.513934 7.307696 6.945459 10.197050 0.995925 7.302049 4.644600 7.614574 4.428300 7.969933 3.930347 8.854900 2.533587 8.545160 3.252038 9.139234 1.968262 7.393199 5.397702 8.023607 4.672022 10.650911 0.000000 C12H6Br4O4S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 559.8069999999999 AuxInfo=1/0/N:12,14,13,15,10,11,18,16,19,17,20,21,3,1,4,2,8,9,6,7,5/E:(1,2,3,4)(5,6)(7,8,9,10)(11,12)(13,14,15,16)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,19.1,20.1/rA:27BrBrBrBrSO1O1OOC3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;s5;s5;;;s5;s5;s10;s11;s10;s11;s1s14;s2s15;s3s12;s4s13;s8s16s18;s9s17s19;s12;s13;s14;s15;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1405702 0.0652588 0.0509568 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= 9591 NPrTT= 46758 LenC2= 8609 LenP2D= 27157. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 234 RedAO= T EigKep= 4.95D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 224 225 225 225 225 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -1211.54108396668 -1210.56718979900 0.973894167679 -1211.47045151144 -0.903261712441 -1211.04915925307 0.421292258365 -1212.12953441281 -1.080375159733 -1212.11244124792 0.017093164885 -1212.13395630596 -0.021515058036 -1212.13622581300 -0.002269507047 -1212.13621106507 0.000014747934 -1212.13627329252 -0.000062227453 -1212.13627852848 -0.000005235957 -1212.13627985893 -0.000001330447 -1212.13628003821 -0.000000179283 -1212.13628006086 -0.000000022649 -1212.13628006310 -0.000000002242 -1212.13628006343 -0.000000000330 -1212.13628006348 -0.000000000045 -1212.13628006345 0.000000000022 -1212.13628006 18 1.172019789825e+03 -6.012847468852e+03 2.034526548007e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=384676132. IVT= 186052 IEndB= 186052 NGot= 939524096 MDV= 561336785 LenX= 561336785 LenY= 561281588 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523588 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=384498604. 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 82 vectors produced by pass 0 Test12= 1.44D-14 1.19D-09 XBig12= 7.27D+02 1.08D+01. AX will form 82 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.44D-14 1.19D-09 XBig12= 3.37D+02 4.98D+00. 81 vectors produced by pass 2 Test12= 1.44D-14 1.19D-09 XBig12= 1.55D+00 2.56D-01. 81 vectors produced by pass 3 Test12= 1.44D-14 1.19D-09 XBig12= 4.85D-03 8.26D-03. 78 vectors produced by pass 4 Test12= 1.44D-14 1.19D-09 XBig12= 1.60D-06 1.14D-04. 26 vectors produced by pass 5 Test12= 1.44D-14 1.19D-09 XBig12= 2.90D-10 1.29D-06. 4 vectors produced by pass 6 Test12= 1.44D-14 1.19D-09 XBig12= 1.54D-13 4.12D-08. 2 vectors produced by pass 7 Test12= 1.44D-14 1.19D-09 XBig12= 4.83D-16 2.21D-09. InvSVY: IOpt=1 It= 1 EMax= 7.29D-15 Solved reduced A of dimension 435 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 247.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 284.482 -5.742 305.438 -0.012 -0.017 152.130 440.103 -9.682 667.296 -0.002 0.008 305.649 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2518.600S Wed Sep 6 22:30:09 2017 -88.31369 -18.83713 -18.83712 -18.77950 -18.77950 -10.03015 -10.03014 -10.00732 -10.00731 -10.00066 -10.00065 -9.98296 -9.98294 -9.96764 -9.96763 -9.96513 -9.96513 -7.90554 -5.92539 -5.92342 -5.92273 -1.02388 -1.02387 -0.98505 -0.89491 -0.84967 -0.84937 -0.80615 -0.80601 -0.78140 -0.77709 -0.73701 -0.72312 -0.71176 -0.71134 -0.66964 -0.61581 -0.60428 -0.59682 -0.56995 -0.54398 -0.54228 -0.50926 -0.49106 -0.48707 -0.46883 -0.43518 -0.43421 -0.42794 -0.42661 -0.42082 -0.41955 -0.41085 -0.40773 -0.40691 -0.37725 -0.37485 -0.35199 -0.34940 -0.34845 -0.34501 -0.33070 -0.33059 -0.30412 -0.30397 -0.29875 -0.29544 -0.27323 -0.27274 -0.26725 -0.26004 -0.25618 -0.25567 -0.25259 -0.25192 -0.24277 -0.23630 -0.11188 -0.10309 -0.09922 -0.09468 -0.08627 -0.07992 -0.06990 -0.05899 -0.05558 -0.02263 -0.01055 -0.00471 -0.00252 0.00121 0.02061 0.03006 0.03257 0.03560 0.03803 0.04277 0.04841 0.05075 0.05298 0.05553 0.05872 0.06157 0.06714 0.07035 0.09966 0.11834 0.12532 0.12767 0.14211 0.15808 0.17581 0.17846 0.18203 0.19012 0.19461 0.23315 0.23973 0.24163 0.25105 0.27459 0.29095 0.29550 0.29998 0.30229 0.30684 0.31266 0.31971 0.32621 0.33006 0.33278 0.35318 0.35354 0.35499 0.35681 0.35770 0.36467 0.36890 0.37052 0.37181 0.37190 0.37684 0.38210 0.39239 0.39484 0.40203 0.41031 0.41386 0.42308 0.42446 0.43964 0.45256 0.45568 0.46350 0.46477 0.46753 0.47490 0.48368 0.48563 0.50399 0.51905 0.52534 0.52807 0.55548 0.56071 0.56509 0.58021 0.61088 0.61611 0.63826 0.66247 0.67689 0.68567 0.69083 0.69453 0.70347 0.72006 0.73973 0.74382 0.77084 0.77651 0.78535 0.80374 0.80633 0.82807 0.84413 0.87469 0.88018 0.90103 0.94370 0.94689 0.96470 0.98222 1.01033 1.02062 1.02136 1.03125 1.04900 1.05836 1.06028 1.09414 1.25514 1.26407 1.32996 1.34509 1.43631 1.50065 1.71141 1.71243 5.04615 5.09382 5.15808 7.11513 7.45731 7.63817 8.20714 8.27280 22.20179 22.22937 22.48048 22.51179 22.51438 22.51578 22.59187 22.60521 22.64622 22.65819 22.72358 22.74690 41.42836 41.42906 41.48972 41.49120 191.70957 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 Br Br Br Br S O O O O C C C C C C C C C C C C H H H H H H 0.064651 0.064644 0.089437 0.089428 0.873583 -0.518322 -0.518336 -0.376007 -0.376013 -0.094970 -0.094894 -0.189267 -0.189294 -0.214587 -0.214611 -0.365454 -0.365457 -0.350036 -0.350046 0.552120 0.552124 0.298194 0.298174 0.303865 0.303882 0.363598 0.363593 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 17 18 19 20 21 Br Br Br Br S O O O O C C C C C C C C C C C C 0.064651 0.064644 0.089437 0.089428 0.873583 -0.518322 -0.518336 -0.012409 -0.012419 -0.094970 -0.094894 0.108927 0.108880 0.089279 0.089271 -0.365454 -0.365457 -0.350036 -0.350046 0.552120 0.552124 0.00000 -2.30463649e-04 2.88875946e-04 -1.74465574e+00 2.84482113e+02 -5.74199261e+00 3.05437772e+02 -1.19008039e-02 -1.72333195e-02 1.52130244e+02 -4.3945 0.0010 0.0013 0.0019 1.1425 1.6111 7.7899 13.9885 18.2034 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 7.7709 13.9855 18.2029 82.6072 83.6181 83.7928 84.1964 102.3011 107.5027 120.4284 158.5420 183.1429 191.5752 202.6826 205.7389 212.3963 225.8132 254.8522 266.1204 272.2381 275.2593 322.7336 333.3641 369.4613 408.5479 410.6228 455.3966 470.4704 471.0155 497.1967 498.3325 525.1368 534.1254 571.3184 581.7218 635.1354 656.3836 699.7204 701.2169 738.6795 740.2894 778.6639 808.7090 816.6191 888.9510 892.8683 900.8639 901.4872 932.9203 1030.7864 1032.1512 1070.8040 1080.8304 1129.5662 1132.0577 1216.6519 1218.9936 1273.7899 1274.8223 1372.7092 1375.6956 1386.3834 1387.6784 1438.2423 1441.1419 1563.5000 1564.1336 1572.9027 1575.3324 3164.0472 3165.8414 3166.0813 3168.1098 3469.9963 3470.2374 42.1270 33.2484 22.2604 16.2449 13.4416 24.1541 11.0640 8.1101 23.1800 30.8861 11.8044 5.3050 4.7196 22.3754 17.6455 11.5537 10.8626 8.2618 11.7447 12.0525 12.2533 9.0727 10.2595 7.4209 10.6306 8.3457 11.3994 1.1999 1.2087 3.5885 3.8502 4.8621 4.9581 4.1847 4.2799 11.3725 11.5500 9.4160 9.4640 6.2907 6.4258 12.5298 6.6291 7.2292 1.4370 1.3643 1.4351 1.3829 14.2824 7.0828 6.6011 2.2312 2.3040 1.4822 1.4914 1.5351 1.5794 2.0001 2.0893 3.6613 3.6556 6.9287 7.0904 3.6504 3.6530 8.1538 8.4190 7.9962 8.0082 1.0922 1.0933 1.0924 1.0936 1.0648 1.0649 0.0015 0.0038 0.0043 0.0653 0.0554 0.0999 0.0462 0.0500 0.1578 0.2639 0.1748 0.1048 0.1021 0.5416 0.4401 0.3071 0.3263 0.3162 0.4901 0.5263 0.5470 0.5568 0.6718 0.5968 1.0454 0.8291 1.3929 0.1565 0.1580 0.5227 0.5633 0.7900 0.8334 0.8048 0.8533 2.7030 2.9319 2.7162 2.7418 2.0224 2.0748 4.4760 2.5544 2.8404 0.6690 0.6408 0.6862 0.6622 7.3239 4.4340 4.1433 1.5073 1.5858 1.1142 1.1261 1.3388 1.3827 1.9120 2.0005 4.0648 4.0762 7.8464 8.0445 4.4490 4.4701 11.7437 12.1355 11.6557 11.7093 6.4425 6.4563 6.4516 6.4668 7.5543 7.5557 0.1024 0.2312 0.0330 2.6703 1.1438 0.0035 0.0325 2.5842 0.0509 0.3264 0.1013 0.6288 0.2768 1.6983 0.0559 0.0113 4.0965 2.9605 6.2277 22.6401 4.0837 14.7699 16.8867 0.3992 14.3236 9.2885 171.5246 98.7222 153.3445 22.1184 10.0260 10.5760 16.6705 45.4680 25.6943 0.5398 13.9840 0.5002 142.4807 10.1561 14.5183 57.0617 31.2893 55.2830 9.0926 5.2198 14.3690 2.3920 36.8683 30.9013 10.2882 192.1980 40.1357 89.1635 269.4099 71.2812 158.2871 48.3567 0.0137 19.2841 211.8346 13.9512 46.2251 155.0843 38.0623 3.6202 23.3055 1.1937 40.8386 0.0855 16.3350 12.8203 11.8891 162.1487 16.9069 35 35 35 35 16 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 -0.16 0.06 0.31 0.16 -0.06 0.31 0.14 0.10 -0.31 -0.14 -0.10 -0.31 0.00 0.00 -0.01 0.01 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.11 0.00 0.01 -0.11 0.00 0.00 0.03 -0.01 0.00 -0.03 -0.01 0.06 0.04 -0.13 -0.06 -0.04 -0.13 -0.06 0.03 0.12 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0.15 -0.05 0.00 0.15 0.04 0.00 0.15 -0.04 0.00 0.15 0.26 0.01 -0.16 -0.26 -0.01 -0.16 0.10 -0.01 0.00 0.10 -0.01 0.00 -0.04 -0.01 -0.11 -0.04 -0.01 0.11 0.00 0.10 0.00 0.03 0.31 -0.39 0.03 0.31 0.39 -0.15 -0.02 0.21 -0.15 -0.02 -0.21 -0.03 -0.08 0.04 -0.03 -0.08 -0.04 -0.04 -0.08 0.04 -0.04 -0.08 -0.04 -0.01 -0.07 0.04 -0.01 -0.08 -0.04 -0.03 -0.05 0.07 -0.03 -0.05 -0.07 -0.07 -0.05 0.06 -0.07 -0.05 -0.06 -0.09 -0.04 0.12 -0.09 -0.04 -0.12 -0.04 -0.09 -0.01 -0.04 -0.09 0.01 0.04 -0.09 0.01 0.04 -0.09 -0.01 -0.13 -0.02 0.21 -0.13 -0.02 -0.21 0.01 0.02 -0.10 0.01 0.02 0.10 0.09 0.01 -0.04 0.09 0.01 0.04 0.00 -0.06 0.00 0.03 -0.18 0.22 0.03 -0.18 -0.22 -0.22 -0.02 0.31 -0.22 -0.02 -0.31 -0.05 0.04 0.06 -0.05 0.04 -0.06 -0.04 0.04 0.06 -0.04 0.04 -0.06 -0.05 0.04 0.05 -0.05 0.04 -0.05 -0.08 0.02 0.09 -0.08 0.02 -0.09 -0.06 0.02 0.10 -0.06 0.02 -0.10 -0.13 0.01 0.18 -0.13 0.01 -0.18 0.01 0.05 0.01 0.01 0.05 -0.02 -0.03 0.05 -0.01 -0.03 0.06 0.01 -0.23 -0.02 0.30 -0.23 -0.02 -0.30 -0.19 0.07 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