Gaussian 09 GINC-KIMIK2106 CBGUSER 000146838 EM64L-G09RevD.01 20-Jul-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 403.0830999999998 0 1 AuxInfo=1/0/N:25,26,27,19,17,14,21,13,22,20,18,24,16,12,15,23,11,2,1,9,6,8,5,10,4,7,3/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1,23.1,24.1/rA:39ClClOOO1OOOO1O1CC3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHH/rB:;;;;;;;;;s3;s5s11;s12;s11;s4s11;s3s13;s13;s6s15;s14;s1s16;s9s18s19;s2s17;s7s10s14;s8s20s22;s17;s4;s7;s19;s25;s25;s25;s26;s26;s26;s6;s8;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20792.inp" -scrdir="/scratch/" chk=000146838.chk nprocshared=8 mem=21GB #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 000146838 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 35 35 16 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 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 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 3 3 4 4 5 6 6 7 7 8 8 9 10 11 11 11 12 13 13 14 14 15 16 17 17 18 19 19 20 22 25 25 25 26 26 26 27 27 27 20 22 11 16 15 26 12 18 35 23 27 24 36 21 23 12 14 15 13 16 17 19 23 18 20 22 25 21 21 28 24 24 29 30 31 32 33 34 37 38 39 1.722 1.7333 1.4528 1.3745 1.386 1.4121 1.2161 1.3789 0.9727 1.3558 1.4314 1.3675 0.9728 1.2273 1.2185 1.5232 1.5054 1.5122 1.4414 1.3816 1.3792 1.3385 1.4694 1.3408 1.3806 1.3956 1.4904 1.4856 1.4806 1.085 1.3989 1.4078 1.0956 1.095 1.0921 1.0948 1.0927 1.0963 1.0933 1.0943 1.0941 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 11 15 18 23 24 3 3 3 12 12 14 5 5 11 12 12 16 11 11 19 4 4 11 3 3 13 13 13 22 6 6 15 14 14 21 1 1 16 9 9 18 2 2 17 7 7 10 8 8 20 17 17 17 29 29 30 4 4 4 32 32 33 7 7 7 37 37 38 3 4 6 7 8 11 11 11 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 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 16 26 35 27 36 12 14 15 14 15 15 11 13 13 16 17 17 19 23 23 11 18 18 13 20 20 22 25 25 15 21 21 21 28 28 16 24 24 18 19 19 17 24 24 10 14 14 20 22 22 29 30 31 30 31 31 32 33 34 33 34 34 37 38 39 38 39 39 106.5317 110.5524 107.6689 115.1857 108.4742 105.4612 110.1739 109.707 109.1779 108.955 113.075 127.719 125.4883 106.7927 106.0157 130.8819 123.1024 124.2036 120.5492 115.2456 117.0079 119.3873 123.6048 115.1975 124.2438 120.5586 116.9138 120.9559 122.1303 122.9855 116.6085 120.4045 120.1986 122.64 117.1611 120.6343 121.4565 117.9092 121.4001 120.4571 118.1359 119.8784 119.4453 120.6763 128.05 108.5024 123.4476 119.4447 119.7156 120.8397 110.4403 109.941 114.6395 108.8703 104.9399 107.7683 107.6855 111.5336 113.088 106.9403 107.2984 109.9883 108.106 110.1907 110.2807 108.7197 108.757 110.7195 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 16 16 16 11 11 26 26 15 15 15 35 35 27 27 23 23 23 36 36 3 3 14 14 15 15 3 3 12 12 15 15 3 3 12 12 14 14 5 5 11 11 12 12 17 17 12 12 16 16 11 11 23 23 11 11 19 19 4 4 11 11 3 3 13 13 13 13 25 25 13 13 13 22 22 22 6 6 15 15 14 14 28 28 1 1 16 16 2 2 17 17 3 3 3 3 3 4 4 4 4 4 6 6 7 7 7 7 7 8 8 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 11 11 11 16 16 15 15 26 26 26 18 18 23 23 27 27 27 24 24 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 13 13 13 13 16 16 16 16 17 17 17 17 19 19 19 19 23 23 23 23 18 18 18 18 20 20 20 20 22 22 22 22 25 25 25 25 25 25 21 21 21 21 21 21 21 21 24 24 24 24 24 24 24 24 12 14 15 13 20 11 18 32 33 34 15 21 10 14 37 38 39 20 22 5 13 5 13 5 13 19 23 19 23 19 23 4 18 4 18 4 18 16 17 16 17 3 20 3 20 22 25 22 25 21 28 21 28 7 10 7 10 6 21 6 21 1 24 1 24 2 24 2 24 29 30 31 29 30 31 9 19 9 19 9 18 9 18 8 22 8 22 8 20 8 20 -0.3408 117.3525 -117.5385 0.3052 -179.7975 -90.0787 89.9951 -159.8658 83.0953 -41.4934 -179.6491 -0.0888 -0.0016 -179.9743 -179.7273 61.5868 -60.9446 -0.0045 -179.9983 -179.6709 0.2761 61.9668 -118.0863 -61.9654 117.9816 128.8856 -51.6072 -115.7429 63.7642 5.723 -174.7698 50.8648 -129.2125 -64.1232 115.7996 174.2853 -5.7919 179.8441 -0.2187 -0.1044 179.8329 -0.1234 179.9751 179.9333 0.0318 -179.9444 0.0216 -0.0165 179.9495 -1.1209 179.0947 179.3484 -0.4361 90.413 -89.5612 -90.0376 89.9882 0.7601 -178.784 -179.1608 1.295 0.0831 -179.924 179.9753 -0.0318 -179.9975 0.0031 0.0369 -179.9625 -46.6133 73.545 -164.8838 133.3509 -106.4908 15.0804 3.2482 -175.7993 -177.1795 3.7731 177.0748 -3.8684 -3.1292 175.9276 0.0181 -179.9881 -179.9747 0.0191 -0.0106 179.9957 179.9888 -0.0049 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 210 234 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 39 39 39 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= 18915 NPrTT= 96742 LenC2= 15953 LenP2D= 49425. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 1.16D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 Using GEDIIS/GDIIS optimizer. local minimum Step number 39 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00064 0.00284 0.00369 0.00767 0.00919 0.01201 0.01272 0.01510 0.01587 0.01662 0.01715 0.01820 0.01885 0.01957 0.01997 0.02051 0.02096 0.02118 0.02127 0.02163 0.02237 0.02249 0.02255 0.02325 0.02676 0.03217 0.03813 0.04011 0.05921 0.06451 0.06951 0.08693 0.09902 0.10213 0.10394 0.10743 0.10778 0.12949 0.14633 0.15554 0.15814 0.15886 0.16010 0.16016 0.16043 0.16061 0.16110 0.16148 0.16232 0.17338 0.19017 0.19582 0.22188 0.22971 0.23421 0.23937 0.24891 0.24988 0.25020 0.25027 0.25046 0.25093 0.25147 0.25366 0.25523 0.25597 0.26120 0.26837 0.27282 0.28627 0.30270 0.30783 0.31429 0.32748 0.33305 0.33481 0.33806 0.33978 0.34181 0.34263 0.34315 0.34319 0.34356 0.34447 0.34548 0.34747 0.35325 0.35407 0.36830 0.38950 0.40003 0.40877 0.41571 0.42934 0.43725 0.44493 0.46479 0.47660 0.48334 0.49290 0.49664 0.50660 0.51428 0.52819 0.53782 0.54137 0.57519 0.61380 0.85224 0.88188 0.96019 RFO step: Lambda=-9.69069155D-08. 1 2 0.00097170 0.00000080 0.00000054 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 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 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 3.43442 3.42311 2.84952 2.62981 2.60541 2.80272 2.36341 2.63602 1.90356 2.62758 2.80411 2.61026 1.88235 2.43115 2.37433 3.05244 2.85634 2.86657 2.76767 2.67785 2.69053 2.58099 2.81653 2.60658 2.63247 2.66681 2.85562 2.77786 2.77440 2.06601 2.68436 2.69411 2.07728 2.08840 2.08932 2.07751 2.08246 2.07899 2.07558 2.08357 2.08394 1.87557 2.10865 1.83269 2.01526 1.92419 1.81256 1.89201 1.88216 1.95929 1.88933 2.01605 2.14549 2.29863 1.83843 1.88296 2.27360 2.12641 2.12327 2.02739 2.13116 1.92160 2.24557 2.11476 2.00785 2.16250 2.11279 2.02615 2.12963 2.12741 2.17106 1.99755 2.11452 2.11990 2.10887 2.05441 2.12989 2.07847 2.07482 2.05863 2.15189 2.07263 2.09268 2.04772 2.14277 2.15400 1.95692 2.17223 2.13254 2.06725 2.08340 1.93994 1.93034 1.92645 1.90772 1.89889 1.85844 1.81687 1.92025 1.92949 1.93636 1.94359 1.91551 1.82651 1.92057 1.92172 1.94283 1.94264 1.90844 0.10624 2.19282 -1.89602 -0.06888 3.08273 -3.01684 0.17870 3.09686 1.02106 -1.09744 3.13191 0.00195 -0.01715 3.11637 3.11618 1.02720 -1.07765 0.00952 -3.13447 3.06638 -0.10949 1.02627 -2.14961 -1.21964 1.88767 2.21522 -0.98136 -2.07600 1.01060 0.10162 -3.09496 0.96342 -2.22740 -0.98742 2.10494 3.08232 -0.10850 -3.10674 0.01227 0.07340 -3.09078 -0.00669 3.12520 -3.12800 0.00389 -3.12429 0.01587 -0.00799 3.13216 -0.03853 3.09888 -3.12185 0.01555 2.94262 -0.20716 -0.25424 2.87918 0.00589 3.13511 -3.07649 0.05273 -0.00671 3.13116 -3.13770 0.00016 -3.13784 0.00856 0.00519 -3.13160 0.03549 2.15794 -2.07316 -3.10762 -0.98517 1.06692 -0.00277 -3.13631 -3.13315 0.01650 3.12603 -0.02407 -0.01150 3.12158 -0.00573 3.13828 3.13948 0.00031 0.00207 3.14134 3.13898 -0.00494 0.00001 -0.00001 0.00004 0.00002 0.00000 0.00005 -0.00009 0.00004 0.00002 -0.00003 0.00002 -0.00003 -0.00001 -0.00003 -0.00004 -0.00001 -0.00001 0.00002 0.00006 -0.00001 -0.00004 -0.00002 0.00004 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00004 -0.00003 0.00000 0.00000 0.00000 0.00001 0.00003 -0.00004 0.00001 -0.00003 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00005 0.00004 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00002 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00004 -0.00011 0.00035 -0.00003 -0.00003 0.00005 -0.00012 0.00008 0.00001 -0.00006 0.00001 -0.00006 -0.00003 -0.00006 -0.00006 -0.00036 0.00000 0.00008 0.00004 0.00003 -0.00008 -0.00004 0.00003 -0.00005 0.00003 -0.00003 0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00005 0.00005 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00018 0.00002 -0.00006 0.00001 -0.00001 0.00012 -0.00016 -0.00020 0.00027 0.00007 -0.00010 0.00005 -0.00006 0.00001 0.00001 0.00000 -0.00001 0.00011 -0.00008 -0.00002 -0.00001 -0.00001 0.00003 0.00006 -0.00002 -0.00004 0.00007 0.00000 -0.00006 0.00001 -0.00007 0.00006 0.00000 -0.00004 0.00005 -0.00005 0.00002 0.00002 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0.00006 0.00005 -0.00001 0.00001 -0.00002 -0.00001 0.00000 -0.00001 -0.00009 0.00000 -0.00014 -0.00002 0.00007 0.00002 -0.00017 -0.00020 0.00032 0.00002 0.00000 0.00008 -0.00012 0.00005 0.00000 -0.00001 0.00000 0.00012 -0.00011 0.00001 0.00002 0.00007 -0.00008 0.00006 -0.00002 -0.00004 0.00005 0.00010 -0.00015 -0.00001 -0.00008 0.00010 -0.00003 -0.00003 0.00005 -0.00003 -0.00003 0.00006 0.00007 -0.00002 -0.00005 -0.00018 0.00017 0.00001 0.00003 0.00003 -0.00006 0.00002 0.00005 -0.00007 0.00000 -0.00010 0.00000 0.00016 0.00023 -0.00030 0.00000 -0.00009 -0.00002 0.00007 0.00004 0.00000 -0.00001 -0.00004 -0.00002 0.00002 0.00005 0.00000 -0.00030 -0.00001 -0.00025 0.00032 0.00038 0.00158 0.00153 -0.00069 -0.00073 -0.00065 0.00068 0.00020 0.00014 -0.00002 0.00074 0.00074 0.00079 -0.00001 0.00007 0.00013 0.00020 0.00017 0.00024 -0.00007 0.00000 -0.00124 -0.00085 -0.00115 -0.00076 -0.00085 -0.00045 0.00050 0.00055 0.00057 0.00062 0.00012 0.00017 0.00006 -0.00034 -0.00003 -0.00043 -0.00017 -0.00023 0.00019 0.00013 0.00050 0.00048 0.00005 0.00002 0.00066 0.00050 0.00024 0.00008 0.00060 0.00044 0.00100 0.00084 0.00024 0.00075 0.00018 0.00069 -0.00011 -0.00024 -0.00005 -0.00017 -0.00018 -0.00018 -0.00016 -0.00016 -0.00215 -0.00202 -0.00245 -0.00218 -0.00204 -0.00247 -0.00039 -0.00046 -0.00085 -0.00092 0.00016 0.00023 0.00031 0.00038 0.00001 -0.00008 0.00013 0.00004 0.00006 0.00015 0.00006 0.00014 3.43447 3.42305 2.84992 2.62982 2.60536 2.80289 2.36327 2.63615 1.90361 2.62749 2.80420 2.61018 1.88233 2.43109 2.37427 3.05221 2.85633 2.86665 2.76783 2.67781 2.69043 2.58093 2.81668 2.60658 2.63248 2.66679 2.85565 2.77791 2.77443 2.06602 2.68439 2.69408 2.07727 2.08846 2.08937 2.07749 2.08247 2.07897 2.07557 2.08357 2.08393 1.87549 2.10865 1.83255 2.01524 1.92426 1.81258 1.89183 1.88196 1.95960 1.88935 2.01605 2.14557 2.29851 1.83848 1.88296 2.27359 2.12641 2.12339 2.02728 2.13117 1.92162 2.24564 2.11468 2.00790 2.16248 2.11275 2.02620 2.12973 2.12725 2.17104 1.99747 2.11462 2.11987 2.10884 2.05447 2.12987 2.07844 2.07487 2.05869 2.15187 2.07259 2.09250 2.04790 2.14278 2.15403 1.95695 2.17217 2.13256 2.06730 2.08333 1.93995 1.93023 1.92645 1.90788 1.89912 1.85814 1.81686 1.92016 1.92947 1.93643 1.94363 1.91551 1.82650 1.92052 1.92170 1.94285 1.94269 1.90843 0.10594 2.19281 -1.89628 -0.06855 3.08312 -3.01526 0.18023 3.09617 1.02033 -1.09810 3.13259 0.00215 -0.01701 3.11635 3.11692 1.02794 -1.07687 0.00951 -3.13439 3.06652 -0.10929 1.02644 -2.14936 -1.21972 1.88766 2.21398 -0.98221 -2.07715 1.00985 0.10077 -3.09541 0.96392 -2.22685 -0.98686 2.10556 3.08245 -0.10832 -3.10668 0.01193 0.07337 -3.09121 -0.00686 3.12496 -3.12781 0.00402 -3.12379 0.01634 -0.00795 3.13219 -0.03787 3.09937 -3.12161 0.01564 2.94322 -0.20672 -0.25324 2.88002 0.00613 3.13586 -3.07631 0.05342 -0.00682 3.13093 -3.13775 -0.00001 -3.13802 0.00838 0.00503 -3.13175 0.03334 2.15592 -2.07560 -3.10980 -0.98721 1.06444 -0.00316 -3.13676 -3.13400 0.01558 3.12619 -0.02384 -0.01118 3.12196 -0.00572 3.13821 3.13961 0.00035 0.00214 3.14148 3.13903 -0.00481 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000088 0.000016 0.004762 0.000972 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.813606e-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 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 3 3 4 4 5 6 6 7 7 8 8 9 10 11 11 11 12 13 13 14 14 15 16 17 17 18 19 19 20 22 25 25 25 26 26 26 27 27 27 20 22 11 16 15 26 12 18 35 23 27 24 36 21 23 12 14 15 13 16 17 19 23 18 20 22 25 21 21 28 24 24 29 30 31 32 33 34 37 38 39 1.8174 1.8114 1.5079 1.3916 1.3787 1.4831 1.2507 1.3949 1.0073 1.3905 1.4839 1.3813 0.9961 1.2865 1.2564 1.6153 1.5115 1.5169 1.4646 1.4171 1.4238 1.3658 1.4904 1.3793 1.393 1.4112 1.5111 1.47 1.4681 1.0933 1.4205 1.4257 1.0993 1.1051 1.1056 1.0994 1.102 1.1002 1.0983 1.1026 1.1028 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 11 15 18 23 24 3 3 3 12 12 14 5 5 11 12 12 16 11 11 19 4 4 11 3 3 13 13 13 22 6 6 15 14 14 21 1 1 16 9 9 18 2 2 17 7 7 10 8 8 20 17 17 17 29 29 30 4 4 4 32 32 33 7 7 7 37 37 38 3 4 6 7 8 11 11 11 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 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 16 26 35 27 36 12 14 15 14 15 15 11 13 13 16 17 17 19 23 23 11 18 18 13 20 20 22 25 25 15 21 21 21 28 28 16 24 24 18 19 19 17 24 24 10 14 14 20 22 22 29 30 31 30 31 31 32 33 34 33 34 34 37 38 39 38 39 39 107.4624 120.8165 105.0053 115.4656 110.2477 103.8522 108.4039 107.8399 112.2589 108.2505 115.5112 122.9275 131.7017 105.3344 107.8858 130.2675 121.8342 121.6546 116.1607 122.1066 110.0998 128.6619 121.1669 115.0411 123.9022 121.0541 116.0897 122.0189 121.8913 124.3925 114.4512 121.1529 121.4612 120.8291 117.7093 122.0338 119.0876 118.8783 117.9507 123.2944 118.7532 119.9017 117.3259 122.7718 123.415 112.1235 124.4598 122.1854 118.4445 119.37 111.1506 110.6001 110.3777 109.3044 108.7984 106.4806 104.0988 110.022 110.5517 110.9452 111.3596 109.7505 104.6515 110.0404 110.1063 111.3158 111.305 109.3454 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 16 16 16 11 11 26 26 15 15 15 35 35 27 27 23 23 23 36 36 3 3 14 14 15 15 3 3 12 12 15 15 3 3 12 12 14 14 5 5 11 11 12 12 17 17 12 12 16 16 11 11 23 23 11 11 19 19 4 4 11 11 3 3 13 13 13 13 25 25 13 13 13 22 22 22 6 6 15 15 14 14 28 28 1 1 16 16 2 2 17 3 3 3 3 3 4 4 4 4 4 6 6 7 7 7 7 7 8 8 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 11 11 11 16 16 15 15 26 26 26 18 18 23 23 27 27 27 24 24 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 13 13 13 13 16 16 16 16 17 17 17 17 19 19 19 19 23 23 23 23 18 18 18 18 20 20 20 20 22 22 22 22 25 25 25 25 25 25 21 21 21 21 21 21 21 21 24 24 24 24 24 24 24 12 14 15 13 20 11 18 32 33 34 15 21 10 14 37 38 39 20 22 5 13 5 13 5 13 19 23 19 23 19 23 4 18 4 18 4 18 16 17 16 17 3 20 3 20 22 25 22 25 21 28 21 28 7 10 7 10 6 21 6 21 1 24 1 24 2 24 2 24 29 30 31 29 30 31 9 19 9 19 9 18 9 18 8 22 8 22 8 20 8 6.0873 125.6395 -108.6341 -3.9464 176.6276 -172.8523 10.2386 177.437 58.5024 -62.8788 179.4453 0.1117 -0.9824 178.5547 178.5442 58.8542 -61.745 0.5457 -179.5916 175.6908 -6.2734 58.8008 -123.1635 -69.8803 108.1555 126.9229 -56.2277 -118.9461 57.9033 5.8226 -177.328 55.1997 -127.6208 -56.5752 120.6043 176.6041 -6.2164 -178.0031 0.703 4.2053 -177.0886 -0.3833 179.0606 -179.2212 0.2227 -179.0085 0.9091 -0.4579 179.4597 -2.2076 177.5526 -178.8689 0.8912 168.5995 -11.8693 -14.5667 164.9646 0.3373 179.6284 -176.2701 3.0211 -0.3843 179.4023 -179.7772 0.0093 -179.7848 0.4905 0.2975 -179.4272 2.0334 123.641 -118.7831 -178.0538 -56.4462 61.1297 -0.1586 -179.6972 -179.516 0.9454 179.1085 -1.3792 -0.6589 178.8535 -0.3281 179.8105 179.879 0.0175 0.1187 179.9853 179.8501 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 403.0830999999998 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148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 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 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 0.74382 1.22402 0.97481 1.00910 1.09125 0.92710 1.80266 1.80240 1.78342 0.22669 0.22739 0.22832 0.92905 0.91890 0.68388 0.90122 0.94052 0.52557 0.74382 1.22403 0.97473 1.00918 1.09356 0.91739 1.78683 1.80213 1.79945 0.22808 0.22740 0.22702 0.72688 0.91533 0.88807 0.60144 0.94335 0.82415 1.13235 0.85922 0.94619 0.94096 0.97957 1.30924 1.14706 0.17351 0.44317 0.29461 1.13223 0.85947 0.93811 0.90199 1.31056 1.12108 1.03590 0.41785 0.30988 0.20795 1.13247 0.85914 0.97713 0.85093 1.31969 0.98370 1.08991 0.39788 0.32554 0.19959 1.13227 0.85945 0.95034 0.88904 1.03434 1.13986 1.29630 0.20513 0.37287 0.50383 1.13235 0.85927 0.95455 0.87002 1.21949 1.08592 1.14107 0.41691 0.23646 0.28918 1.13227 0.85943 0.95205 0.88487 1.13653 1.28841 1.04921 0.35284 0.49862 0.21679 1.13248 0.85917 0.97444 0.85665 1.08295 1.32329 0.98340 0.20048 0.44807 0.35530 1.13251 0.85913 0.97882 0.84835 1.04990 1.22592 1.11440 0.34369 0.37618 0.24879 1.17429 0.81352 0.73558 0.66807 0.87162 0.91349 0.80397 0.04622 0.19854 0.03737 1.17445 0.81348 0.78737 0.26269 0.92334 0.73442 0.88425 0.05922 0.15711 0.07566 1.17410 0.81372 0.74769 0.38213 0.93332 0.86811 0.91209 0.04162 0.22944 -0.04762 1.17428 0.81370 0.76026 0.35359 0.94929 0.88778 0.78721 -0.28590 -0.21777 0.17469 1.17428 0.81382 0.75607 0.28520 0.90793 0.79377 0.87016 -0.14315 -0.02540 0.21450 1.17429 0.81364 0.77313 0.21329 0.81933 0.82714 0.95048 -0.14923 0.13029 -0.03050 1.17434 0.81375 0.75986 0.34051 0.91569 0.75640 0.93464 -0.37904 0.15548 -0.11716 1.17431 0.81382 0.76287 0.36367 0.92193 0.81803 0.84490 0.12492 0.06054 0.20654 1.17436 0.81384 0.75420 0.61204 0.93374 0.92903 0.76950 0.11163 0.23491 0.22751 1.17411 0.81392 0.71605 0.81253 0.94849 0.93492 0.79301 0.39271 0.29328 -0.01133 1.17448 0.81374 0.79111 0.34324 0.87329 0.93151 0.72294 0.05003 0.03671 0.15588 1.17424 0.81387 0.72653 0.78365 0.83923 0.89296 0.89805 0.07508 0.27723 0.34822 1.17444 0.81371 0.79866 0.28979 0.79415 0.89205 0.83071 0.18920 0.10927 0.06087 1.17435 0.81385 0.77516 0.19758 0.82644 0.82751 0.91130 -0.07485 0.14056 -0.34355 1.17410 0.81429 0.72301 0.71240 0.96989 0.93931 0.86259 0.24070 0.23909 0.13892 1.17426 0.81427 0.74679 0.67508 0.98118 0.98814 0.70596 0.19037 0.20943 0.05410 1.17426 0.81435 0.75136 0.66182 0.92730 0.75134 0.99441 0.16184 0.07709 0.20782 0.51216 0.19774 0.50696 0.22212 0.50728 0.23098 0.51139 0.23906 0.51725 0.24569 0.51965 0.24478 0.51652 0.25254 0.48060 0.13911 0.48536 0.15480 0.51479 0.23912 0.51391 0.24271 0.51350 0.24007 2.1174 2.7724 -4.6684 5.8278 -179.7749 -157.9938 -165.0843 -0.8922 0.9576 -2.8998 -12.1572 9.6239 2.5333 -0.8922 0.9576 -2.8998 -166.8780 89.5630 5.1428 -55.9454 0.2054 -17.4506 -10.0396 -16.5421 -26.5502 -12.3860 -8773.2254 -2439.5451 -2209.4585 221.5177 -37.3347 -42.1685 -56.3050 -50.6413 27.1131 -1756.0296 -1564.9204 -813.9091 0.9266 -8.0640 30.5250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 403.0830999999998 AuxInfo=1/0/N:25,26,27,19,17,14,21,13,22,20,18,24,16,12,15,23,11,2,1,9,6,8,5,10,4,7,3/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1,23.1,24.1/rA:39ClClOOO1OOOO1O1CC3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHH/rB:;;;;;;;;;s3;s5s11;s12;s11;s4s11;s3s13;s13;s6s15;s14;s1s16;s9s18s19;s2s17;s7s10s14;s8s20s22;s17;s4;s7;s19;s25;s25;s25;s26;s26;s26;s6;s8;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.551649 0.000000 3.156915 5.991252 0.000000 5.022265 6.640574 2.762439 0.000000 6.365146 5.949298 3.655891 3.516417 0.000000 7.408569 9.549222 4.765054 3.029523 4.922623 0.000000 6.383158 8.596128 4.141569 6.088668 4.808406 6.438419 0.000000 3.068565 2.941728 4.906369 6.189122 6.643252 9.098194 7.987159 0.000000 8.218008 10.645841 5.310250 4.846243 5.323088 2.653722 5.032103 10.159471 0.000000 4.963312 6.278649 2.968250 5.141196 3.542587 6.550984 2.331564 5.905597 6.040624 0.000000 4.649321 6.523091 1.507900 2.374738 2.523793 3.835072 3.756444 6.039022 4.211171 2.896053 0.000000 5.122262 5.413120 2.459510 2.841554 1.250663 4.769813 4.438530 5.632480 5.321575 2.920845 1.615282 0.000000 4.138113 4.094211 2.369408 3.223204 2.479165 5.773387 5.128409 4.190482 6.567640 3.139769 2.450589 1.464587 0.000000 5.439132 7.565073 2.448996 3.747289 3.124250 4.279266 2.390758 7.045635 3.654432 2.432954 1.511511 2.596817 3.570000 0.000000 5.310879 7.289530 2.444652 1.378722 3.132220 2.453989 4.941390 6.802968 3.623900 4.404113 1.516922 2.538679 3.387802 2.561390 0.000000 2.815909 4.602954 1.391635 3.142272 3.559533 5.708941 4.924598 3.702697 6.487780 3.126004 2.338762 2.329777 1.417057 3.436705 3.284126 0.000000 4.703807 2.796701 3.701920 4.293983 3.220496 6.982689 6.246433 3.724716 7.897574 4.056293 3.859356 2.620636 1.423767 4.915219 4.688277 2.482648 0.000000 6.453592 8.635971 3.573861 2.485876 3.894658 1.394921 5.109008 8.154941 2.364055 5.163676 2.523760 3.616483 4.678073 2.890904 1.379344 4.591103 5.980137 0.000000 6.544254 8.856705 3.565226 4.257395 3.887561 3.757687 2.760554 8.342836 2.425742 3.646327 2.513342 3.651730 4.801232 1.365801 2.891825 4.688623 6.148891 2.528361 0.000000 1.817419 4.102691 2.457607 4.143809 4.844388 6.850671 5.884645 2.452771 7.739524 4.015472 3.687358 3.657558 2.446467 4.693568 4.508942 1.393041 2.886689 5.816672 5.946352 0.000000 7.043133 9.386792 4.057510 3.802219 4.243295 2.409177 4.223614 8.891323 1.286509 4.894968 2.925906 4.097329 5.301352 2.472646 2.482197 5.209167 6.650972 1.469982 1.468147 6.477439 0.000000 4.126970 1.811431 4.179915 5.044309 4.589007 7.925401 7.010229 2.411724 8.939773 4.751649 4.770525 3.825424 2.405387 5.841504 5.589811 2.792575 1.411217 6.945560 7.136623 2.456989 7.667728 0.000000 5.408049 7.323185 2.950109 4.920805 3.629421 5.769531 1.390455 6.813370 4.925028 1.256444 2.548052 3.103266 3.740433 1.490441 3.909747 3.609546 4.892540 4.379893 2.500140 4.667171 3.856779 5.696240 0.000000 2.798383 2.772144 3.729248 5.008775 5.270606 7.895136 6.876955 1.381292 8.898677 4.757061 4.731772 4.251600 2.810218 5.778077 5.544731 2.422752 2.490405 6.904452 7.078562 1.420501 7.621737 1.425661 5.626656 0.000000 6.214871 3.125821 4.933942 5.076541 3.183998 7.507999 6.918136 4.964879 8.382637 4.816695 4.711256 3.175889 2.567499 5.645068 5.430214 3.874407 1.511127 6.588515 6.758524 4.397793 7.213608 2.555056 5.624540 3.879039 0.000000 5.942005 7.607788 4.101896 1.483138 4.761734 2.849976 7.397438 7.121279 5.253692 6.608120 3.785116 4.261582 4.600834 5.034869 2.489110 4.483750 5.507228 3.013925 5.287930 5.284017 4.478934 6.150599 6.310456 6.077345 6.187512 0.000000 6.889848 8.819425 5.143310 7.338173 5.741366 7.907481 1.483874 8.248752 6.475206 2.735988 4.972331 5.396793 5.859935 3.755854 6.286357 5.681644 6.766949 6.562852 4.236475 6.435418 5.702289 7.394978 2.430952 7.266799 7.389522 8.707807 0.000000 7.289293 9.652072 4.454732 5.350631 4.661810 4.607913 2.430284 9.136340 2.684903 3.973367 3.513564 4.535768 5.672866 2.142702 3.983861 5.562125 6.977097 3.506249 1.093288 6.771880 2.200781 7.959674 2.737508 7.897927 7.531396 6.357593 3.818471 0.000000 6.695300 4.220909 4.888981 4.787113 2.348172 6.885847 6.519636 5.856356 7.644074 4.642154 4.333276 2.721721 2.669141 5.164103 4.973947 4.083806 2.165775 5.990064 6.143180 4.901490 6.541117 3.461528 5.270273 4.655894 1.099251 5.899964 7.099608 6.890986 0.000000 6.686683 2.978509 5.635433 5.374414 3.941562 7.890005 7.955650 5.143990 9.039329 5.867015 5.454504 3.966925 3.310468 6.528734 5.952792 4.527083 2.163326 7.119239 7.595597 4.901179 7.898236 2.852085 6.636333 4.213919 1.105134 6.282895 8.475322 8.428008 1.798022 0.000000 6.673188 3.047866 5.591637 6.079754 3.859829 8.450095 7.101528 5.169852 9.107349 4.946790 5.428429 3.908380 3.280863 6.172367 6.320092 4.499882 2.160887 7.453889 7.324541 4.891076 7.938487 2.879080 5.897946 4.226296 1.105623 7.250294 7.357009 7.992343 1.792770 1.771153 0.000000 5.833243 7.116222 4.489611 2.050044 5.185050 3.939901 8.118484 6.671208 6.339391 7.067037 4.406623 4.634697 4.669880 5.788747 3.331583 4.572315 5.342182 4.060542 6.209374 5.146525 5.514398 5.813457 6.942248 5.747202 6.027016 1.099369 9.350296 7.295231 5.895637 5.956219 7.107883 0.000000 5.937402 8.360822 4.277949 2.129143 5.538898 2.716220 7.497792 7.525690 5.086950 6.947928 4.125070 4.936190 5.270336 5.216287 2.789473 4.890211 6.288907 3.043911 5.330237 5.605727 4.431103 6.832543 6.529389 6.556589 7.106230 1.101989 8.843728 6.352972 6.844688 7.262589 8.140061 1.813601 0.000000 6.963670 8.201723 4.852496 2.134397 4.782974 2.492382 7.732067 8.013796 5.029556 7.071292 4.224344 4.564037 5.141495 5.346169 2.825789 5.254405 6.005547 2.992479 5.411992 6.179832 4.427084 6.810266 6.696612 6.910786 6.453796 1.100155 9.086717 6.442008 6.010308 6.511970 7.527051 1.816586 1.801138 0.000000 8.156264 10.420924 5.439052 3.987270 5.483105 1.007320 6.509466 9.964631 2.026081 6.952302 4.437953 5.433197 6.543649 4.570522 3.222664 6.479891 7.788904 1.920443 3.758352 7.656823 2.293437 8.776361 6.037806 8.745778 8.269200 3.848198 7.990729 4.417260 7.579855 8.705965 9.166161 4.934313 3.626506 3.429433 0.000000 2.460554 3.937776 4.889734 6.341043 7.135321 9.151553 8.007682 0.996097 10.176005 6.093415 6.183286 6.031404 4.656968 7.131595 6.913181 3.877930 4.449535 8.220792 8.389234 2.497073 8.931369 3.251474 6.910792 1.962784 5.793141 7.222758 8.275172 9.161668 6.613036 6.025843 6.041317 6.806874 7.484806 8.189227 9.997305 0.000000 7.742612 9.915596 6.007882 8.131676 6.632075 8.379274 2.057362 9.269953 6.657481 3.799897 5.790700 6.344078 6.893785 4.447559 6.993965 6.668977 7.844520 7.094136 4.641551 7.424195 6.065940 8.481137 3.307520 8.311542 8.449873 9.442007 1.098349 3.992566 8.111295 9.535086 8.421202 10.151688 9.499572 9.783596 8.341848 9.243893 0.000000 6.219718 8.411752 4.960925 7.420620 6.092804 8.299252 2.130463 7.593041 7.099619 2.693393 5.115117 5.555199 5.749730 4.102293 6.495036 5.391527 6.591587 6.933340 4.792426 5.929833 6.229489 7.018453 2.711677 6.738297 7.369768 8.808132 1.102577 4.534516 7.240813 8.439447 7.303242 9.363171 8.913442 9.307859 8.474473 7.547631 1.817271 0.000000 7.346101 8.530946 5.525248 7.581924 5.484549 8.272681 2.131440 8.318730 6.908874 2.745040 5.218014 5.317849 5.792722 4.101135 6.582303 5.863542 6.536524 6.921400 4.659239 6.650963 6.111613 7.239146 2.733701 7.308579 6.960962 8.994291 1.102772 4.289326 6.640374 8.063685 6.809471 9.595700 9.255705 9.309129 8.384918 8.468981 1.817315 1.799261 0.000000 0.2375038 0.1150873 0.1042335 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= 295 295 296 296 296 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 18915 NPrTT= 96742 LenC2= 15698 LenP2D= 48259. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 1.55D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 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= 294 294 294 294 294 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -2174.62258978224 -2173.80894910552 0.813640676719 -2174.53719607676 -0.728246971242 -2174.62612490640 -0.088928829639 -2175.08859097084 -0.462466064437 -2175.11144803915 -0.022857068310 -2175.12117349159 -0.009725452444 -2175.12382210958 -0.002648617987 -2175.12438187720 -0.000559767622 -2175.12441332134 -0.000031444137 -2175.12442053641 -0.000007215075 -2175.12442207359 -0.000001537179 -2175.12450018847 -0.000078114883 -2175.12450086100 -0.000000672531 -2175.12450039203 0.000000468978 -2175.12450127332 -0.000000881299 -2175.12450133794 -0.000000064620 -2175.12450134229 -0.000000004343 -2175.12450134258 -0.000000000296 -2175.12450134271 -0.000000000124 -2175.12450134270 0.000000000012 -2175.12450134272 -0.000000000023 -2175.12450134 22 2.169318867210e+03 -1.106281106700e+04 3.748987125070e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1177236343. IVT= 311268 IEndB= 311268 NGot= 2818572288 MDV= 1656375906 LenX= 1656375906 LenY= 1656279365 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= 48205 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.33051619e-01 1.09074055e+00 -1.83669549e+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 28 29 30 31 32 33 34 35 36 37 38 39 17 17 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.000213263 0.008488222 -0.045468480 0.033811316 -0.003148849 0.009345015 -0.000164656 0.005312845 -0.019520355 0.004381315 0.001963140 0.030842536 -0.030448952 -0.009553126 0.051606829 0.019167338 -0.008324165 -0.004563139 -0.005503292 -0.002113845 -0.016683484 0.016918285 -0.003281179 0.014984095 -0.067406341 -0.008072030 0.004627191 0.020155575 0.028054892 0.038573029 -0.041895815 -0.000974502 0.001615406 0.030502667 -0.000661900 -0.002306792 -0.016900696 0.002235142 -0.008121255 0.000509742 -0.002486768 -0.007392835 0.016954049 0.001351910 -0.001574060 0.016133434 0.001885870 -0.015132386 0.020410878 -0.003041189 0.018881518 -0.023791300 0.010086031 0.005777121 -0.013845059 -0.020859000 -0.000467932 -0.012572182 -0.003845249 0.023975651 0.053247205 0.012585837 -0.000530143 -0.015723463 0.002059138 -0.005711346 -0.003744302 -0.030407692 -0.019392681 0.007730528 -0.000055508 -0.003509530 0.000144116 0.004746250 0.011203301 0.010185175 -0.020792428 -0.039833515 0.011452201 0.024822130 -0.007532268 -0.004032314 0.004072637 0.001455994 -0.008573884 -0.001703212 0.001546977 -0.004855286 -0.004606683 0.003882497 0.008151373 -0.001630812 -0.003582472 -0.000136920 -0.006586200 0.000860374 0.004361708 0.007074397 -0.004287370 -0.005340298 0.003540230 -0.001350215 -0.023447468 0.005491690 0.004283808 0.001336191 0.003928848 -0.021716064 -0.002035464 -0.002303986 -0.005202501 0.005129737 0.001958581 0.004824910 -0.000051878 0.004790536 0.005592570 0.067406341 0.016846504 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2175.19059839799 -2175.19067262416 -0.000074226166 -2175.19077541621 -0.000102792058 -2175.19077349073 0.000001925483 -2175.19077603875 -0.000002548017 -2175.19077596047 0.000000078278 -2175.19077654446 -0.000000583989 -2175.19077657450 -0.000000030046 -2175.19077657706 -0.000000002557 -2175.19077657727 -0.000000000211 -2175.19077657733 -0.000000000061 -2175.19077657728 0.000000000050 -2175.19077658 12 2.167069283334e+03 -1.091175886706e+04 3.675590300331e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1177236343. IVT= 311268 IEndB= 311268 NGot= 2818572288 MDV= 1656375906 LenX= 1656375906 LenY= 1656279365 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= 48205 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.741419 -100.715126 -18.835187 -18.829445 -18.828759 -18.828263 -18.804360 -18.782376 -18.781898 -18.776853 -10.052780 -10.020358 -10.020022 -10.019977 -10.008081 -10.007187 -10.005079 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5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 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 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 0.74385 1.22400 0.97505 1.00954 1.09229 0.93097 1.80254 1.80254 1.78195 0.22706 0.22765 0.22897 0.92317 0.91750 0.65814 0.93155 0.95817 0.56669 0.74384 1.22401 0.97486 1.00973 1.09383 0.92026 1.78695 1.80152 1.79879 0.22843 0.22781 0.22731 0.72363 0.90343 0.87663 0.64910 0.95163 0.84026 1.13244 0.85916 0.95285 0.94003 0.96193 1.29743 1.13920 0.18530 0.44294 0.32151 1.13230 0.85937 0.94355 0.90335 1.18573 0.98788 1.25929 0.37922 0.15852 0.44218 1.13254 0.85910 0.97983 0.86123 1.26631 1.00629 1.09366 0.38587 0.35659 0.23535 1.13230 0.85944 0.94598 0.90739 1.02321 1.13036 1.30164 0.23811 0.38212 0.52004 1.13239 0.85928 0.95046 0.89724 1.19415 0.96930 1.25350 0.40227 0.15618 0.46395 1.13232 0.85940 0.95317 0.89375 1.10882 1.28768 1.05759 0.34248 0.49932 0.24036 1.13257 0.85912 0.97507 0.88565 1.04070 1.31217 0.99827 0.22536 0.46808 0.38039 1.13254 0.85912 0.97542 0.87001 1.04502 1.30917 1.01867 0.21080 0.43949 0.36451 1.17443 0.81353 0.73130 0.70958 0.82339 0.90366 0.80070 0.01184 0.18489 0.06119 1.17462 0.81355 0.78704 0.33617 0.89975 0.70855 0.85366 0.06941 0.16003 0.08178 1.17420 0.81384 0.74514 0.44204 0.90212 0.86690 0.89076 0.02768 0.23436 -0.05361 1.17435 0.81376 0.75371 0.43266 0.93544 0.86670 0.79367 -0.28019 -0.10937 0.20535 1.17436 0.81385 0.76484 0.29412 0.89820 0.80222 0.84051 -0.12006 -0.06483 0.19973 1.17438 0.81373 0.77662 0.24921 0.82352 0.80809 0.92446 -0.17663 0.12515 -0.03220 1.17442 0.81380 0.75897 0.38542 0.89256 0.75293 0.92190 -0.26199 0.15854 -0.10337 1.17430 0.81392 0.75680 0.36378 0.89198 0.82433 0.86216 0.11881 0.04187 0.23249 1.17441 0.81383 0.75577 0.63976 0.94037 0.94461 0.71836 0.11919 0.15942 0.20861 1.17426 0.81397 0.71343 0.83940 0.92976 0.92308 0.75037 0.24615 0.28743 -0.00999 1.17449 0.81380 0.78418 0.35991 0.85758 0.92774 0.73064 0.03679 -0.00402 0.18045 1.17435 0.81388 0.72514 0.80246 0.81434 0.88376 0.87359 0.07134 0.26404 0.20912 1.17456 0.81376 0.79804 0.27115 0.85341 0.85547 0.75229 0.11426 0.05887 0.15902 1.17441 0.81390 0.77367 0.24654 0.81000 0.82109 0.90707 -0.03338 0.14941 -0.27680 1.17414 0.81430 0.72095 0.73436 0.97089 0.92891 0.84969 0.27472 0.21269 0.13946 1.17438 0.81424 0.75431 0.69101 0.96327 0.70783 0.95510 0.17042 0.07769 0.18480 1.17437 0.81430 0.75260 0.67714 0.92667 0.72583 0.97528 0.16454 0.09200 0.19594 0.50441 0.19321 0.50578 0.21112 0.50478 0.24696 0.50406 0.24257 0.51285 0.25188 0.51071 0.24604 0.50961 0.23165 0.45719 0.15592 0.47133 0.15940 0.51240 0.24725 0.50903 0.24267 0.50926 0.24322 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 Cl Cl O O O O O O O O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.001618 0.017994 -0.232780 -0.251383 -0.176772 -0.440593 -0.278739 -0.374877 -0.277377 -0.224746 -0.214510 0.115431 -0.043425 0.413918 0.397072 0.513672 0.506822 -0.080435 -0.474344 -0.667859 0.138438 -0.632023 0.149171 0.614108 -0.820110 -0.493057 -0.498680 0.302382 0.283103 0.248260 0.253362 0.235266 0.243252 0.258735 0.386895 0.369277 0.240349 0.248301 0.247519 0.00000 3.46772940e-01 2.39212800e-01 -7.55525921e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8814 0.6080 -1.9204 2.1987 -187.5884 -139.1277 -165.5561 1.0594 -4.1764 3.8766 -23.4977 24.9630 -1.4654 1.0594 -4.1764 3.8766 -175.3329 71.6787 99.5898 -110.3267 -4.8478 8.6170 -26.7062 -9.1719 29.8680 -12.7776 -9461.1259 -2568.5981 -2136.4970 559.9051 -400.2335 263.0150 46.4913 -216.2910 -8.2199 -1976.4369 -1609.2364 -911.8664 5.0524 -50.3402 113.1797 0 -2175.1907766 5.005E-9 3.09E-5 -17.4699386,18.5593908,-1.0894522,0.7876194,-3.1050725,2.882163 C01 [X(C17H12Cl2O8)] 0.3467729 0.2392128 -0.7555259 @ 0.000002036 0.000004503 -0.000014707 -0.000016652 0.000003039 0.000018796 0.000005051 0.000003878 -0.000047012 0.000001079 0.000046875 0.000045177 0.000057091 -0.000003092 -0.000071711 -0.000022215 -0.000044673 0.000001433 0.000003069 -0.000048791 -0.000001117 -0.000038093 0.000005712 0.000000534 0.000029316 0.000007811 -0.000002025 -0.000040394 -0.000007224 -0.000006155 0.000002578 0.000052027 0.000049374 -0.000125190 -0.000001389 0.000082698 0.000093356 -0.000034812 -0.000022173 -0.000056806 -0.000057115 -0.000008583 0.000025987 -0.000049442 -0.000034447 0.000015989 -0.000001906 0.000022293 -0.000049456 0.000011632 -0.000019520 0.000033705 0.000062064 0.000031665 0.000022638 0.000015548 -0.000004711 -0.000030414 0.000001967 0.000017845 -0.000055355 -0.000014932 -0.000006509 0.000007917 0.000006044 -0.000023534 0.000054888 0.000067788 0.000018934 0.000054043 -0.000007050 -0.000005787 -0.000038400 -0.000023539 0.000000519 0.000001492 -0.000046450 -0.000051807 0.000012800 0.000030258 0.000016449 0.000001219 0.000002680 -0.000001322 0.000002954 0.000009694 -0.000010030 0.000032010 -0.000003802 -0.000001819 0.000027413 -0.000003122 0.000007291 -0.000001535 0.000003818 -0.000003248 -0.000011044 0.000006401 0.000010069 0.000005575 -0.000001640 -0.000003312 -0.000011903 0.000017887 -0.000002695 0.000003906 -0.000000880 0.000006169 -0.000000362 -0.000002748 0.000007292 -0.000001201 -0.000001194 0.000002227 0.000002908 -0.000005827 0.000003457 403.0830999999998 AuxInfo=1/0/N:25,26,27,19,17,14,21,13,22,20,18,24,16,12,15,23,11,2,1,9,6,8,5,10,4,7,3/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1,23.1,24.1/rA:39ClClOOO1OOOO1O1CC3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHH/rB:;;;;;;;;;s3;s5s11;s12;s11;s4s11;s3s13;s13;s6s15;s14;s1s16;s9s18s19;s2s17;s7s10s14;s8s20s22;s17;s4;s7;s19;s25;s25;s25;s26;s26;s26;s6;s8;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000146838 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C17H12Cl2O8)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 403.0830999999998 0 1 AuxInfo=1/0/N:25,26,27,19,17,14,21,13,22,20,18,24,16,12,15,23,11,2,1,9,6,8,5,10,4,7,3/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1,23.1,24.1/rA:39ClClOOO1OOOO1O1CC3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHH/rB:;;;;;;;;;s3;s5s11;s12;s11;s4s11;s3s13;s13;s6s15;s14;s1s16;s9s18s19;s2s17;s7s10s14;s8s20s22;s17;s4;s7;s19;s25;s25;s25;s26;s26;s26;s6;s8;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6624.inp" -scrdir="/scratch/" chk=000146838-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000146838 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 35 35 16 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 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 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000150 0.000046 0.058675 0.013046 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.177189e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2893.9084980787 310 720 310 106 106 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 39 39 39 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 403.0830999999998 AuxInfo=1/0/N:25,26,27,19,17,14,21,13,22,20,18,24,16,12,15,23,11,2,1,9,6,8,5,10,4,7,3/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1,23.1,24.1/rA:39ClClOOO1OOOO1O1CC3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHH/rB:;;;;;;;;;s3;s5s11;s12;s11;s4s11;s3s13;s13;s6s15;s14;s1s16;s9s18s19;s2s17;s7s10s14;s8s20s22;s17;s4;s7;s19;s25;s25;s25;s26;s26;s26;s6;s8;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.551650 0.000000 3.156915 5.991253 0.000000 5.022265 6.640575 2.762438 0.000000 6.365147 5.949298 3.655892 3.516417 0.000000 7.408569 9.549223 4.765054 3.029523 4.922623 0.000000 6.383158 8.596128 4.141568 6.088667 4.808406 6.438419 0.000000 3.068565 2.941729 4.906370 6.189121 6.643252 9.098194 7.987159 0.000000 8.218009 10.645841 5.310249 4.846243 5.323087 2.653722 5.032103 10.159471 0.000000 4.963313 6.278649 2.968250 5.141196 3.542587 6.550985 2.331564 5.905597 6.040624 0.000000 4.649321 6.523092 1.507900 2.374737 2.523794 3.835072 3.756444 6.039021 4.211171 2.896054 0.000000 5.122262 5.413120 2.459510 2.841554 1.250664 4.769813 4.438530 5.632480 5.321575 2.920845 1.615282 0.000000 4.138113 4.094212 2.369407 3.223204 2.479166 5.773387 5.128409 4.190482 6.567639 3.139769 2.450589 1.464586 0.000000 5.439132 7.565073 2.448995 3.747289 3.124250 4.279266 2.390758 7.045635 3.654432 2.432954 1.511511 2.596817 3.570000 0.000000 5.310880 7.289531 2.444652 1.378722 3.132220 2.453989 4.941389 6.802968 3.623900 4.404114 1.516922 2.538679 3.387801 2.561390 0.000000 2.815909 4.602954 1.391635 3.142271 3.559534 5.708942 4.924598 3.702697 6.487780 3.126004 2.338763 2.329777 1.417057 3.436705 3.284127 0.000000 4.703807 2.796702 3.701919 4.293982 3.220496 6.982689 6.246432 3.724716 7.897574 4.056293 3.859355 2.620635 1.423767 4.915219 4.688276 2.482648 0.000000 6.453592 8.635971 3.573861 2.485876 3.894658 1.394922 5.109008 8.154941 2.364055 5.163676 2.523760 3.616482 4.678073 2.890904 1.379344 4.591103 5.980136 0.000000 6.544255 8.856705 3.565226 4.257395 3.887561 3.757688 2.760554 8.342836 2.425742 3.646327 2.513342 3.651730 4.801231 1.365801 2.891825 4.688623 6.148890 2.528361 0.000000 1.817420 4.102691 2.457608 4.143808 4.844389 6.850672 5.884644 2.452770 7.739524 4.015472 3.687358 3.657557 2.446467 4.693568 4.508942 1.393041 2.886688 5.816672 5.946352 0.000000 7.043133 9.386792 4.057509 3.802218 4.243295 2.409177 4.223614 8.891322 1.286509 4.894968 2.925906 4.097329 5.301352 2.472646 2.482196 5.209166 6.650971 1.469982 1.468148 6.477439 0.000000 4.126971 1.811431 4.179916 5.044309 4.589007 7.925401 7.010229 2.411724 8.939773 4.751649 4.770525 3.825424 2.405388 5.841504 5.589811 2.792576 1.411217 6.945560 7.136624 2.456989 7.667729 0.000000 5.408049 7.323184 2.950109 4.920804 3.629421 5.769532 1.390456 6.813369 4.925028 1.256444 2.548052 3.103266 3.740432 1.490441 3.909746 3.609546 4.892540 4.379892 2.500140 4.667171 3.856780 5.696240 0.000000 2.798383 2.772144 3.729248 5.008775 5.270606 7.895136 6.876954 1.381292 8.898677 4.757060 4.731771 4.251599 2.810218 5.778076 5.544731 2.422752 2.490405 6.904452 7.078561 1.420500 7.621736 1.425661 5.626655 0.000000 6.214872 3.125821 4.933942 5.076541 3.183998 7.508000 6.918136 4.964879 8.382637 4.816695 4.711256 3.175889 2.567500 5.645068 5.430214 3.874407 1.511127 6.588515 6.758524 4.397792 7.213608 2.555055 5.624539 3.879038 0.000000 5.942005 7.607788 4.101895 1.483138 4.761733 2.849977 7.397437 7.121278 5.253692 6.608120 3.785115 4.261581 4.600833 5.034868 2.489110 4.483749 5.507227 3.013925 5.287929 5.284017 4.478933 6.150599 6.310455 6.077345 6.187512 0.000000 6.889848 8.819424 5.143310 7.338172 5.741366 7.907482 1.483873 8.248751 6.475206 2.735988 4.972331 5.396793 5.859934 3.755854 6.286357 5.681643 6.766949 6.562852 4.236475 6.435418 5.702289 7.394978 2.430952 7.266798 7.389521 8.707806 0.000000 7.289293 9.652071 4.454731 5.350631 4.661810 4.607913 2.430284 9.136339 2.684903 3.973366 3.513564 4.535767 5.672866 2.142702 3.983861 5.562125 6.977096 3.506249 1.093287 6.771879 2.200781 7.959674 2.737508 7.897926 7.531395 6.357593 3.818470 0.000000 6.695301 4.220909 4.888981 4.787113 2.348171 6.885847 6.519635 5.856356 7.644073 4.642154 4.333275 2.721721 2.669141 5.164102 4.973947 4.083806 2.165775 5.990063 6.143180 4.901490 6.541116 3.461528 5.270272 4.655894 1.099252 5.899963 7.099607 6.890986 0.000000 6.686684 2.978509 5.635434 5.374415 3.941562 7.890005 7.955650 5.143990 9.039329 5.867015 5.454504 3.966926 3.310468 6.528734 5.952792 4.527084 2.163326 7.119239 7.595598 4.901179 7.898236 2.852085 6.636333 4.213919 1.105134 6.282895 8.475322 8.428008 1.798023 0.000000 6.673189 3.047866 5.591637 6.079753 3.859828 8.450094 7.101528 5.169852 9.107348 4.946789 5.428429 3.908380 3.280863 6.172367 6.320092 4.499882 2.160888 7.453889 7.324541 4.891075 7.938487 2.879080 5.897945 4.226296 1.105622 7.250294 7.357009 7.992342 1.792770 1.771153 0.000000 5.833243 7.116222 4.489611 2.050044 5.185050 3.939901 8.118483 6.671207 6.339391 7.067037 4.406623 4.634697 4.669880 5.788746 3.331583 4.572314 5.342181 4.060542 6.209374 5.146525 5.514398 5.813457 6.942247 5.747201 6.027017 1.099369 9.350296 7.295230 5.895637 5.956219 7.107883 0.000000 5.937402 8.360822 4.277949 2.129143 5.538898 2.716221 7.497792 7.525690 5.086950 6.947928 4.125069 4.936190 5.270336 5.216287 2.789473 4.890211 6.288907 3.043911 5.330237 5.605727 4.431103 6.832544 6.529389 6.556589 7.106230 1.101989 8.843728 6.352972 6.844688 7.262589 8.140060 1.813601 0.000000 6.963670 8.201723 4.852496 2.134398 4.782974 2.492382 7.732067 8.013796 5.029556 7.071292 4.224344 4.564036 5.141495 5.346169 2.825790 5.254405 6.005547 2.992479 5.411992 6.179832 4.427084 6.810266 6.696612 6.910786 6.453796 1.100156 9.086717 6.442008 6.010308 6.511971 7.527051 1.816586 1.801137 0.000000 8.156264 10.420924 5.439051 3.987270 5.483105 1.007320 6.509466 9.964631 2.026081 6.952302 4.437952 5.433196 6.543649 4.570522 3.222664 6.479891 7.788903 1.920443 3.758352 7.656823 2.293436 8.776361 6.037806 8.745777 8.269200 3.848198 7.990729 4.417260 7.579854 8.705965 9.166161 4.934312 3.626506 3.429433 0.000000 2.460554 3.937776 4.889735 6.341043 7.135322 9.151554 8.007682 0.996096 10.176005 6.093415 6.183286 6.031404 4.656968 7.131595 6.913182 3.877930 4.449534 8.220792 8.389234 2.497074 8.931369 3.251474 6.910792 1.962784 5.793140 7.222757 8.275172 9.161668 6.613035 6.025843 6.041317 6.806874 7.484805 8.189226 9.997305 0.000000 7.742612 9.915596 6.007881 8.131676 6.632074 8.379275 2.057362 9.269952 6.657481 3.799897 5.790700 6.344078 6.893784 4.447559 6.993965 6.668977 7.844520 7.094136 4.641550 7.424194 6.065940 8.481137 3.307520 8.311541 8.449872 9.442006 1.098349 3.992566 8.111295 9.535086 8.421202 10.151688 9.499572 9.783596 8.341848 9.243893 0.000000 6.219718 8.411752 4.960925 7.420619 6.092804 8.299252 2.130462 7.593041 7.099618 2.693393 5.115117 5.555199 5.749729 4.102293 6.495035 5.391526 6.591587 6.933340 4.792425 5.929833 6.229489 7.018453 2.711677 6.738296 7.369768 8.808131 1.102576 4.534516 7.240812 8.439447 7.303242 9.363171 8.913442 9.307859 8.474473 7.547631 1.817270 0.000000 7.346101 8.530946 5.525248 7.581924 5.484549 8.272682 2.131440 8.318730 6.908875 2.745040 5.218015 5.317850 5.792722 4.101136 6.582303 5.863542 6.536524 6.921400 4.659239 6.650963 6.111614 7.239146 2.733702 7.308578 6.960961 8.994290 1.102773 4.289326 6.640373 8.063684 6.809471 9.595700 9.255705 9.309129 8.384918 8.468981 1.817316 1.799261 0.000000 C17H12Cl2O8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 403.0830999999998 AuxInfo=1/0/N:25,26,27,19,17,14,21,13,22,20,18,24,16,12,15,23,11,2,1,9,6,8,5,10,4,7,3/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1,23.1,24.1/rA:39ClClOOO1OOOO1O1CC3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHH/rB:;;;;;;;;;s3;s5s11;s12;s11;s4s11;s3s13;s13;s6s15;s14;s1s16;s9s18s19;s2s17;s7s10s14;s8s20s22;s17;s4;s7;s19;s25;s25;s25;s26;s26;s26;s6;s8;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2375038 0.1150873 0.1042335 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= 18915 NPrTT= 96742 LenC2= 15698 LenP2D= 48259. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 1.55D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 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= 294 294 294 294 294 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -2174.72199983658 -2173.53235856815 1.189641268433 -2174.21842458116 -0.686066013016 -2172.08069241492 2.137732166240 -2175.12605839162 -3.045365976703 -2175.13541241536 -0.009354023736 -2175.18542449513 -0.050012079766 -2175.18942398805 -0.003999492928 -2175.19031639272 -0.000892404664 -2175.19060273674 -0.000286344023 -2175.19066687947 -0.000064142724 -2175.19068022862 -0.000013349153 -2175.19068575016 -0.000005521540 -2175.19086612079 -0.000180370635 -2175.19087120717 -0.000005086381 -2175.19086905042 0.000002156750 -2175.19087164244 -0.000002592018 -2175.19087172321 -0.000000080769 -2175.19087173749 -0.000000014281 -2175.19087173910 -0.000000001610 -2175.19087173925 -0.000000000147 -2175.19087173927 -0.000000000022 -2175.19087173936 -0.000000000091 -2175.19087174 23 2.167069011723e+03 -1.091175829107e+04 3.675589909532e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 311152 IEndB= 311152 NGot= 402653184 MDV= 402455083 LenX= 402455083 LenY= 402358542 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 402652480 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 730000000 NMat= 120 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 120 NMatS0= 120 NMatT0= 0 NMatD0= 120 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 2.16D-14 1.00D-09 XBig12= 1.54D+03 1.80D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 2.16D-14 1.00D-09 XBig12= 1.10D+03 6.50D+00. 117 vectors produced by pass 2 Test12= 2.16D-14 1.00D-09 XBig12= 4.61D+00 2.03D-01. 117 vectors produced by pass 3 Test12= 2.16D-14 1.00D-09 XBig12= 4.66D-03 5.28D-03. 106 vectors produced by pass 4 Test12= 2.16D-14 1.00D-09 XBig12= 2.12D-06 9.11D-05. 34 vectors produced by pass 5 Test12= 2.16D-14 1.00D-09 XBig12= 2.95D-10 1.22D-06. 3 vectors produced by pass 6 Test12= 2.16D-14 1.00D-09 XBig12= 1.03D-13 3.37D-08. 1 vectors produced by pass 7 Test12= 2.16D-14 1.00D-09 XBig12= 5.53D-16 1.78D-09. InvSVY: IOpt=1 It= 1 EMax= 8.34D-15 Solved reduced A of dimension 612 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 262.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 371.158 1.726 212.283 -1.142 2.756 203.943 880.061 24.815 352.721 -30.759 12.003 436.431 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9126S 2017-07-20T14:58:22.000+02:00 -100.74143 -100.71513 -18.83519 -18.82945 -18.82875 -18.82826 -18.80436 -18.78237 -18.78190 -18.77686 -10.05278 -10.02036 -10.02003 -10.01999 -10.00809 -10.00719 -10.00509 -9.99201 -9.98815 -9.98230 -9.97027 -9.96538 -9.96247 -9.96074 -9.95205 -9.94293 -9.90045 -9.21997 -9.19392 -7.04589 -7.03216 -7.03136 -7.02008 -7.00593 -7.00520 -1.03169 -1.02426 -1.01560 -1.00475 -0.99179 -0.97840 -0.95234 -0.95184 -0.84235 -0.81742 -0.80899 -0.77772 -0.73957 -0.72993 -0.70902 -0.70492 -0.68160 -0.66314 -0.64593 -0.62038 -0.60337 -0.57643 -0.56957 -0.54781 -0.53368 -0.52117 -0.50754 -0.49428 -0.49140 -0.48968 -0.47257 -0.46649 -0.44469 -0.44095 -0.43083 -0.42700 -0.42146 -0.41837 -0.40555 -0.40234 -0.39799 -0.39474 -0.39203 -0.38837 -0.38444 -0.37817 -0.37572 -0.36893 -0.36212 -0.35661 -0.35407 -0.34489 -0.33793 -0.33431 -0.33358 -0.32526 -0.32246 -0.31228 -0.30978 -0.30882 -0.30140 -0.28188 -0.27721 -0.27618 -0.27282 -0.25508 -0.23706 -0.23299 -0.23046 -0.21689 -0.20508 -0.14607 -0.11109 -0.07980 -0.06249 -0.05585 -0.02357 -0.01603 -0.00602 0.00172 0.02116 0.02698 0.03104 0.04815 0.07678 0.08058 0.08994 0.09341 0.10129 0.11239 0.12063 0.12605 0.13335 0.13926 0.14314 0.14889 0.15281 0.15674 0.16109 0.16454 0.16775 0.17384 0.17713 0.18075 0.18630 0.19247 0.19535 0.21059 0.21518 0.21641 0.22025 0.22716 0.23059 0.24410 0.24509 0.25289 0.25457 0.25641 0.26623 0.26998 0.27388 0.27958 0.28635 0.29424 0.29678 0.30052 0.30477 0.31287 0.33005 0.33437 0.34215 0.34936 0.35428 0.35786 0.36043 0.37107 0.37200 0.37685 0.38266 0.38515 0.39003 0.39393 0.40763 0.41633 0.41955 0.43286 0.43769 0.44475 0.45212 0.45826 0.46415 0.46999 0.47610 0.48092 0.49577 0.50706 0.51628 0.52155 0.52775 0.53354 0.53873 0.54640 0.56167 0.56336 0.57039 0.58755 0.61204 0.62489 0.62850 0.63290 0.64858 0.65773 0.66688 0.68392 0.68775 0.69108 0.70574 0.71694 0.72003 0.73722 0.75262 0.76677 0.77455 0.77898 0.78514 0.78661 0.80045 0.80906 0.82161 0.83062 0.83412 0.84186 0.85915 0.87243 0.88516 0.89985 0.90370 0.92187 0.92569 0.93321 0.94540 0.94955 0.95208 0.96196 0.97014 0.98000 0.99514 1.02281 1.03489 1.04248 1.05386 1.05686 1.06859 1.07412 1.08069 1.08424 1.09217 1.09720 1.11089 1.13702 1.15665 1.17175 1.18537 1.19719 1.21781 1.24050 1.26075 1.28264 1.29092 1.32329 1.37518 1.40105 1.65357 1.67522 1.70364 1.71370 1.74698 1.77347 1.82000 1.86382 5.84633 5.87151 5.87885 5.89385 5.90485 5.92981 8.81458 8.85414 22.21889 22.34971 22.46846 22.49293 22.50224 22.51226 22.53517 22.54317 22.58558 22.58722 22.62885 22.65602 22.67275 22.68033 22.70004 22.74342 22.78981 41.48344 41.49208 41.50525 41.51984 41.52862 41.55932 41.57028 41.58031 217.71638 217.76710 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 Cl Cl O O O O O O O O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.001633 0.018023 -0.232635 -0.251318 -0.176786 -0.440543 -0.278753 -0.374865 -0.277349 -0.224790 -0.215034 0.115579 -0.043486 0.414058 0.397078 0.513515 0.506976 -0.080387 -0.474415 -0.667689 0.138446 -0.632166 0.149297 0.613994 -0.820088 -0.493117 -0.498658 0.302375 0.283096 0.248273 0.253384 0.235267 0.243281 0.258756 0.386900 0.369285 0.240345 0.248289 0.247495 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 22 23 24 25 26 27 Cl Cl O O O O O O O O C C C C C C C C C C C C C C C C C -0.001633 0.018023 -0.232635 -0.251318 -0.176786 -0.053643 -0.278753 -0.005581 -0.277349 -0.224790 -0.215034 0.115579 -0.043486 0.414058 0.397078 0.513515 0.506976 -0.080387 -0.172039 -0.667689 0.138446 -0.632166 0.149297 0.613994 -0.035335 0.244187 0.237471 0.00000 -2.64087505e-01 2.17148482e-01 7.94668516e-01 3.71158418e+02 1.72555322e+00 2.12283464e+02 -1.14210265e+00 2.75616020e+00 2.03943329e+02 -0.0025 -0.0018 -0.0014 1.0840 5.8830 6.9584 24.7469 29.8150 35.2373 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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 24.7363 29.7975 35.2371 47.4720 62.4921 76.4199 86.6612 92.9708 96.7473 102.3599 110.1977 118.4993 128.2148 137.0165 165.1633 171.0421 180.4975 188.2671 208.2448 227.6975 239.3276 260.0534 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