Gaussian 09 GINC-KIMIK2029 CBGUSER 000186513 EM64L-G09RevD.01 13-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 430.6032999999997 0 1 AuxInfo=1/0/N:29,25,28,26,27,23,24,14,15,12,18,19,17,11,21,22,9,8,20,16,13,7,10,1,2,3,6,5,4/E:(4,5)(6,7)(8,9)(11,12)(24,25,26)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:50ClClClOOOCC3C3CC3C3C3C3C3C3C3C3C3C3CC3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s1s2s3s7;s8;s8;s4s11;s9;s9;s5s13;s12s16;s14;s15;s6s18s19;s4;s21;s22;s22;s5;s23;s24;s26s27;s6;s7;s11;s12;s14;s15;s17;s18;s19;s21;s21;s23;s24;s25;s25;s25;s26;s27;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25649.inp" -scrdir="/scratch/" chk=000186513.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000186513 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 35 35 35 16 16 16 12 12 12 12 12 12 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 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 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 0 1 1 1 1 1 1 1 1 1 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 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 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 2 3 4 4 5 5 6 6 7 7 7 7 8 8 9 9 11 11 12 12 13 14 14 15 15 16 17 18 18 19 19 21 21 21 22 22 23 23 24 24 25 25 25 26 26 27 27 28 29 29 29 10 10 10 13 21 16 25 20 29 8 9 10 30 11 12 14 15 13 31 17 32 16 18 33 19 34 17 35 20 36 20 37 22 38 39 23 24 26 40 27 41 42 43 44 28 45 28 46 47 48 49 50 1.7631 1.7723 1.7646 1.3839 1.4655 1.3728 1.4513 1.3756 1.4484 1.5166 1.5121 1.5374 1.1336 1.4014 1.404 1.4001 1.4091 1.3977 1.087 1.3942 1.0901 1.4194 1.398 1.0924 1.388 1.0913 1.4037 1.0901 1.4 1.0844 1.412 1.0876 1.5033 1.1042 1.1063 1.4026 1.402 1.3971 1.0906 1.3979 1.0886 1.0954 1.094 1.0963 1.3988 1.0889 1.3987 1.0891 1.0886 1.0937 1.0981 1.0937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 13 16 20 8 8 8 9 9 10 7 7 11 7 7 14 1 1 1 2 2 3 8 8 13 8 8 17 4 4 11 9 9 18 9 9 19 5 5 13 12 12 16 14 14 20 15 15 20 6 6 18 4 4 4 22 22 38 21 21 23 22 22 26 22 22 27 5 5 5 42 42 43 23 23 28 24 24 28 26 26 27 6 6 6 48 48 49 4 5 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 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 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 29 29 29 21 25 29 9 10 30 10 30 30 11 12 12 14 15 15 2 3 7 3 7 7 13 31 31 17 32 32 11 16 16 18 33 33 19 34 34 13 17 17 16 35 35 20 36 36 20 37 37 18 19 19 22 38 39 38 39 39 23 24 24 26 40 40 27 41 41 42 43 44 43 44 44 28 45 45 28 46 46 27 47 47 48 49 50 49 50 50 116.6077 118.075 117.9329 112.0892 115.0937 105.9304 108.9971 108.592 105.7277 123.4419 117.0781 119.4748 121.2046 119.1278 119.6636 106.536 108.0057 113.517 106.9833 109.9394 111.5346 120.063 121.1579 118.7761 120.898 120.2084 118.8928 123.5433 116.0075 120.3948 120.8246 119.967 119.2084 120.6311 119.931 119.4358 127.8168 113.053 119.1129 120.0429 121.1062 118.8494 118.4971 119.8307 121.6722 118.668 121.8378 119.4938 125.6786 112.6072 121.7141 104.0457 109.0778 107.932 113.4746 111.786 110.1855 119.9272 120.0429 120.0251 119.9153 119.5159 120.5671 119.7713 120.4313 119.7973 101.7174 110.3197 109.9461 111.9289 111.8633 110.7315 120.1017 119.896 120.0021 120.2263 119.804 119.9695 119.9581 120.0287 120.0132 110.3322 101.733 110.3265 110.9985 112.0135 110.9873 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 21 21 13 13 13 25 25 16 16 16 29 29 20 20 20 9 9 10 10 30 30 8 8 10 10 30 30 8 8 8 9 9 9 30 30 30 7 7 12 12 7 7 11 11 7 7 15 15 7 7 14 14 8 8 31 31 8 8 32 32 4 4 11 11 9 9 33 33 9 9 34 34 5 5 13 13 14 14 36 36 15 15 37 37 4 4 38 38 39 39 21 21 24 24 21 21 23 23 22 22 40 40 22 22 41 41 23 23 45 45 24 24 46 46 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 27 27 27 27 13 13 21 21 21 16 16 25 25 25 20 20 29 29 29 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 13 13 13 13 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 17 17 17 17 20 20 20 20 20 20 20 20 22 22 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 28 11 16 22 38 39 13 17 42 43 44 18 19 48 49 50 11 12 11 12 11 12 14 15 14 15 14 15 1 2 3 1 2 3 1 2 3 13 31 13 31 17 32 17 32 18 33 18 33 19 34 19 34 4 16 4 16 16 35 16 35 5 17 5 17 20 36 20 36 20 37 20 37 12 35 12 35 6 19 6 19 6 18 6 18 23 24 23 24 23 24 26 40 26 40 27 41 27 41 28 45 28 45 28 46 28 46 27 47 27 47 26 47 26 47 -29.2915 153.3878 -167.6425 -46.2429 73.4713 -8.6406 172.9059 -177.6318 -58.7164 63.6921 0.234 -179.7966 -62.1938 179.949 62.1072 -95.7985 83.374 29.5097 -151.3178 145.9291 -34.8984 40.5922 -140.1284 -88.0004 91.279 157.2742 -23.4465 -80.0967 160.6902 42.1882 46.8006 -72.4125 169.0856 163.3685 44.1554 -74.3466 -179.5874 1.052 1.259 -178.1017 -179.8968 -0.2204 -0.6899 178.9864 179.71 -0.4109 0.4344 -179.6865 -179.7267 -0.255 -0.4361 179.0357 -177.9795 -0.7712 1.3964 178.6046 -0.3798 -179.9266 179.9397 0.3928 -1.2553 177.1158 -178.6665 -0.2953 -0.1672 179.8779 179.9528 -0.0021 0.1706 179.9339 -179.3037 0.4595 179.468 -0.9749 0.8664 -179.5765 179.8634 -0.1034 -0.1826 179.8506 -179.8696 0.1011 0.3615 -179.6678 -46.2718 134.524 -164.6944 16.1013 69.9458 -109.2585 -179.1437 1.3386 0.0607 -179.457 178.7668 -1.2087 -0.4367 179.5879 0.3026 -179.8562 179.8151 -0.3437 0.4515 -179.708 -179.5729 0.2676 -0.2889 179.738 179.8701 -0.103 -0.0897 179.8835 -179.93 0.0432 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 263 300 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 50 50 50 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= 26106 NPrTT= 129955 LenC2= 20268 LenP2D= 59571. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 356 RedAO= T EigKep= 3.95D-04 NBF= 356 NBsUse= 356 1.00D-06 EigRej= -1.00D+00 NBFU= 356 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 263 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00086 0.00268 0.00413 0.00597 0.00617 0.00713 0.01053 0.01080 0.01490 0.01532 0.01560 0.01863 0.01997 0.02006 0.02016 0.02022 0.02062 0.02066 0.02072 0.02076 0.02089 0.02093 0.02097 0.02102 0.02105 0.02105 0.02110 0.02112 0.02117 0.02117 0.02120 0.02128 0.02151 0.02169 0.02181 0.02392 0.02649 0.04783 0.05809 0.06479 0.06638 0.07354 0.08603 0.09027 0.09936 0.10109 0.10604 0.10801 0.11265 0.13951 0.15602 0.15829 0.15967 0.15977 0.15994 0.15999 0.16000 0.16000 0.16001 0.16001 0.16003 0.16008 0.16009 0.16022 0.16035 0.16068 0.16183 0.16403 0.18185 0.20147 0.21975 0.21994 0.22011 0.22083 0.22424 0.22576 0.22960 0.23457 0.23586 0.24111 0.24389 0.24587 0.24939 0.25032 0.25095 0.25274 0.25797 0.26047 0.27003 0.27630 0.28012 0.28468 0.29543 0.30135 0.30498 0.31784 0.32399 0.33008 0.33208 0.33628 0.33900 0.34126 0.34227 0.34376 0.34389 0.34428 0.34657 0.34724 0.34747 0.34797 0.34806 0.34922 0.34934 0.34971 0.34981 0.35082 0.35427 0.35595 0.37098 0.37292 0.38422 0.38786 0.39843 0.41204 0.41573 0.41664 0.41706 0.43001 0.44188 0.44599 0.44841 0.45254 0.45295 0.45436 0.45743 0.45805 0.45900 0.46234 0.46629 0.47603 0.49008 0.49853 0.54806 0.65199 RFO step: Lambda=-5.61095987D-08. 1 2 0.00115865 0.00000094 0.00000057 0.00000004 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 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 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 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 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 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 3.54767 3.54888 3.53795 2.65656 2.78926 2.65405 2.79683 2.64858 2.76961 2.90475 2.90624 2.94449 2.09528 2.67655 2.67340 2.67277 2.68505 2.67110 2.06303 2.66481 2.07102 2.70004 2.66704 2.06752 2.65501 2.07079 2.66466 2.06786 2.67854 2.06722 2.67835 2.06722 2.86311 2.09467 2.10030 2.67859 2.67615 2.66869 2.06937 2.67134 2.07349 2.07994 2.09220 2.08177 2.67397 2.07079 2.67124 2.07050 2.07060 2.09252 2.07812 2.09247 2.05527 2.05752 2.05176 1.96739 2.01451 1.84696 1.96971 1.86250 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-0.00005 -0.00002 -0.00004 0.00009 0.00016 -0.00036 0.00000 0.00004 -0.00007 -0.00002 -0.00001 -0.00002 0.00000 0.00002 0.00000 0.00002 0.00000 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00005 0.00001 0.00002 0.00000 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00004 -0.00009 0.00006 -0.00017 0.00012 -0.00008 0.00009 -0.00019 0.00023 -0.00011 0.00010 0.00000 0.00006 -0.00009 0.00002 0.00000 -0.00010 -0.00001 -0.00004 0.00003 0.00011 -0.00001 0.00001 0.00000 0.00002 0.00002 -0.00004 -0.00002 0.00002 0.00000 -0.00003 0.00005 -0.00002 0.00001 0.00000 -0.00002 0.00004 -0.00005 0.00000 -0.00002 0.00000 0.00002 0.00002 0.00002 -0.00004 -0.00003 0.00001 0.00002 -0.00002 0.00002 0.00000 0.00004 0.00011 0.00004 -0.00013 0.00001 -0.00006 -0.00007 0.00005 0.00003 0.00000 0.00003 -0.00003 -0.00002 -0.00002 0.00004 0.00007 -0.00002 0.00006 0.00008 -0.00017 -0.00001 -0.00003 0.00001 0.00002 0.00000 0.00003 -0.00003 0.00003 -0.00001 -0.00002 0.00002 0.00001 0.00002 -0.00002 0.00000 -0.00003 -0.00045 -0.00036 0.00030 0.00023 0.00024 0.00064 0.00077 0.00033 0.00045 0.00046 0.00002 -0.00003 -0.00003 -0.00002 0.00000 0.00010 -0.00001 0.00018 0.00006 0.00047 0.00035 0.00009 0.00031 -0.00001 0.00022 -0.00022 0.00000 -0.00003 -0.00004 -0.00007 -0.00008 -0.00009 -0.00012 -0.00013 -0.00014 -0.00017 0.00002 0.00015 0.00013 0.00027 -0.00004 -0.00014 -0.00015 -0.00025 0.00032 0.00033 0.00010 0.00011 -0.00029 -0.00028 -0.00008 -0.00007 0.00016 0.00006 0.00003 -0.00007 -0.00002 0.00000 0.00007 0.00009 -0.00019 -0.00033 -0.00010 -0.00024 -0.00003 -0.00003 -0.00004 -0.00003 -0.00002 0.00002 -0.00002 0.00001 0.00010 0.00008 0.00022 0.00020 -0.00012 -0.00007 -0.00012 -0.00007 0.00014 0.00009 0.00010 0.00006 -0.00143 -0.00158 -0.00151 -0.00167 -0.00135 -0.00151 -0.00010 -0.00016 0.00005 -0.00001 0.00019 0.00013 0.00004 -0.00002 -0.00007 -0.00012 -0.00002 -0.00006 -0.00012 -0.00002 -0.00005 0.00005 0.00000 0.00000 0.00005 0.00005 0.00009 0.00009 -0.00001 -0.00001 3.54768 3.54879 3.53807 2.65656 2.78911 2.65403 2.79678 2.64856 2.76957 2.90484 2.90640 2.94413 2.09528 2.67659 2.67334 2.67274 2.68504 2.67108 2.06303 2.66483 2.07103 2.70006 2.66704 2.06752 2.65503 2.07079 2.66466 2.06785 2.67855 2.06721 2.67835 2.06721 2.86316 2.09468 2.10032 2.67859 2.67613 2.66870 2.06938 2.67135 2.07349 2.07995 2.09218 2.08178 2.67397 2.07079 2.67124 2.07049 2.07060 2.09252 2.07812 2.09247 2.05531 2.05742 2.05181 1.96722 2.01463 1.84688 1.96980 1.86231 1.78122 2.16621 2.04443 2.07127 2.13032 2.08937 2.06304 1.85649 1.88600 1.99469 1.86442 1.92150 1.93472 2.11192 2.08390 2.08719 2.10409 2.09239 2.08670 2.15845 2.02979 2.09485 2.11819 2.09124 2.07357 2.11665 2.08796 2.07857 2.16698 2.04367 2.07009 2.11393 2.11706 2.05219 2.08592 2.08341 2.11382 2.08995 2.12107 2.07217 2.17649 2.01412 2.09253 1.88862 1.92106 1.89265 1.93595 1.93555 1.88970 2.10934 2.09098 2.08223 2.09829 2.08012 2.10465 2.10262 2.09165 2.08891 1.82769 1.92395 1.94095 1.91651 1.93298 1.91999 2.09960 2.09007 2.09351 2.09525 2.09161 2.09628 2.08831 2.09781 2.09706 1.94204 1.83452 1.94229 1.91491 1.91360 1.91503 0.06900 -3.05800 3.03600 -1.12907 0.93518 -0.94817 2.26978 -3.07976 -1.01940 1.11492 0.00220 3.13453 -1.07054 3.14107 1.06923 -1.54635 1.54019 0.75244 -2.44421 2.70774 -0.48891 0.74762 -2.36086 -1.57322 1.60148 2.76749 -0.34099 -1.31719 2.87817 0.81909 0.98038 -1.10744 3.11666 2.97253 0.88470 -1.17438 3.09363 -0.06805 0.00788 3.12939 -3.10500 0.04223 -0.01535 3.13188 -3.12373 -0.00312 -0.01477 3.10584 3.12091 -0.02442 0.01116 -3.13417 -3.11610 0.01039 0.04562 -3.11108 0.00451 -3.13389 3.14049 0.00209 0.04236 3.10652 -3.08521 -0.02104 0.00741 3.13903 -3.11340 0.01822 -0.00025 -3.13957 -3.13813 0.00574 3.08338 -0.06129 0.01375 -3.13092 3.13582 0.00388 0.00438 -3.12756 -3.14020 -0.00739 -0.00083 3.13199 -0.67585 2.50421 -2.78474 0.39532 1.39796 -1.70516 -3.10130 0.05754 0.00202 -3.12233 3.09261 -0.05232 -0.01111 3.12714 0.00762 -3.13597 3.13172 -0.01187 0.01059 -3.14067 -3.12767 0.00425 -0.00819 3.13874 3.13541 -0.00084 -0.00088 3.13538 -3.13278 0.00348 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000076 0.000010 0.006518 0.001159 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.692098e-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 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 2 3 4 4 5 5 6 6 7 7 7 7 8 8 9 9 11 11 12 12 13 14 14 15 15 16 17 18 18 19 19 21 21 21 22 22 23 23 24 24 25 25 25 26 26 27 27 28 29 29 29 10 10 10 13 21 16 25 20 29 8 9 10 30 11 12 14 15 13 31 17 32 16 18 33 19 34 17 35 20 36 20 37 22 38 39 23 24 26 40 27 41 42 43 44 28 45 28 46 47 48 49 50 1.8773 1.878 1.8722 1.4058 1.476 1.4045 1.48 1.4016 1.4656 1.5371 1.5379 1.5582 1.1088 1.4164 1.4147 1.4144 1.4209 1.4135 1.0917 1.4102 1.0959 1.4288 1.4113 1.0941 1.405 1.0958 1.4101 1.0943 1.4174 1.0939 1.4173 1.0939 1.5151 1.1085 1.1114 1.4175 1.4162 1.4122 1.0951 1.4136 1.0972 1.1007 1.1071 1.1016 1.415 1.0958 1.4136 1.0957 1.0957 1.1073 1.0997 1.1073 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 13 16 20 8 8 8 9 9 10 7 7 11 7 7 14 1 1 1 2 2 3 8 8 13 8 8 17 4 4 11 9 9 18 9 9 19 5 5 13 12 12 16 14 14 20 15 15 20 6 6 18 4 4 4 22 22 38 21 21 23 22 22 26 22 22 27 5 5 5 42 42 43 23 23 28 24 24 28 26 26 27 6 6 6 48 48 49 4 5 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 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 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 29 29 29 21 25 29 9 10 30 10 30 30 11 12 12 14 15 15 2 3 7 3 7 7 13 31 31 17 32 32 11 16 16 18 33 33 19 34 34 13 17 17 16 35 35 20 36 36 20 37 37 18 19 19 22 38 39 38 39 39 23 24 24 26 40 40 27 41 41 42 43 44 43 44 44 28 45 45 28 46 46 27 47 47 48 49 50 49 50 50 117.7583 117.8871 117.5569 112.7231 115.4231 105.8232 112.8561 106.7135 102.0432 124.1208 117.1316 118.675 122.0551 119.7168 118.2022 106.3692 108.065 114.2873 106.8259 110.0919 110.8452 121.0045 119.3982 119.5873 120.5541 119.8841 119.561 123.6715 116.2976 120.0256 121.3648 119.8168 118.8078 121.2744 119.6311 119.0942 124.1565 117.0964 118.6073 121.1207 121.2983 117.5808 119.513 119.3692 121.1152 119.7469 121.5277 118.7253 124.705 115.3999 119.8931 108.208 110.0619 108.4389 110.9293 110.8979 108.2751 120.8606 119.8016 119.3013 120.2229 119.1805 120.5891 120.4723 119.8435 119.6839 104.7148 110.2355 111.2048 109.8033 110.7615 110.008 120.3003 119.7512 119.9483 120.049 119.8387 120.11 119.6496 120.196 120.1537 111.2697 105.1096 111.2839 109.7178 109.641 109.7247 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 21 21 13 13 13 25 25 16 16 16 29 29 20 20 20 9 9 10 10 30 30 8 8 10 10 30 30 8 8 8 9 9 9 30 30 30 7 7 12 12 7 7 11 11 7 7 15 15 7 7 14 14 8 8 31 31 8 8 32 32 4 4 11 11 9 9 33 33 9 9 34 34 5 5 13 13 14 14 36 36 15 15 37 37 4 4 38 38 39 39 21 21 24 24 21 21 23 23 22 22 40 40 22 22 41 41 23 23 45 45 24 24 46 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 27 27 27 13 13 21 21 21 16 16 25 25 25 20 20 29 29 29 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 13 13 13 13 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 17 17 17 17 20 20 20 20 20 20 20 20 22 22 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 11 16 22 38 39 13 17 42 43 44 18 19 48 49 50 11 12 11 12 11 12 14 15 14 15 14 15 1 2 3 1 2 3 1 2 3 13 31 13 31 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-178.8958 177.1826 -3.0049 -0.6391 179.1734 0.4411 -179.6711 179.4354 -0.6767 0.6131 -179.9464 -179.1997 0.2408 -0.4692 179.8364 179.6431 -0.0512 -0.0559 179.6385 -179.4949 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 0 0 0 430.6032999999997 AuxInfo=1/0/N:29,25,28,26,27,23,24,14,15,12,18,19,17,11,21,22,9,8,20,16,13,7,10,1,2,3,6,5,4/E:(4,5)(6,7)(8,9)(11,12)(24,25,26)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:50ClClClOOOCC3C3CC3C3C3C3C3C3C3C3C3C3CC3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s1s2s3s7;s8;s8;s4s11;s9;s9;s5s13;s12s16;s14;s15;s6s18s19;s4;s21;s22;s22;s5;s23;s24;s26s27;s6;s7;s11;s12;s14;s15;s17;s18;s19;s21;s21;s23;s24;s25;s25;s25;s26;s27;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.833435 0.000000 2.854016 2.842868 0.000000 5.242959 7.073089 4.908019 0.000000 7.091039 8.187332 6.276746 2.872478 0.000000 6.049881 6.415963 8.058906 8.977586 9.479750 0.000000 2.763163 2.713528 2.732911 5.019897 5.693969 5.663476 0.000000 3.471901 4.091181 3.039580 3.715163 4.183390 6.430538 1.516613 0.000000 2.993857 3.212274 4.063892 5.758021 6.402581 4.153021 1.512132 2.512263 0.000000 1.763065 1.772349 1.764564 5.308601 6.577618 6.329893 1.537389 2.577084 2.482662 0.000000 3.351775 4.763484 3.077021 2.450756 3.748912 7.123384 2.570331 1.401400 3.439089 3.020119 0.000000 4.845371 5.075364 4.132129 4.173750 3.614790 6.810221 2.491955 1.403988 3.247123 3.799779 2.423084 0.000000 4.666295 6.120887 4.166356 1.383894 2.507747 8.080242 3.841155 2.424832 4.643589 4.390444 1.397665 2.792541 0.000000 3.103147 4.290994 4.799959 5.398533 6.262884 3.706294 2.537871 2.955879 1.400147 3.304910 3.435026 3.726098 4.480472 0.000000 3.952866 3.300519 4.948848 7.141725 7.563561 3.603349 2.519231 3.716047 1.409122 3.315116 4.793506 4.177242 5.978725 2.428768 0.000000 5.778984 6.828004 5.029951 2.377501 1.372811 8.398780 4.332582 2.817925 5.092535 5.216152 2.444513 2.423561 1.419401 5.039407 6.286312 0.000000 5.838224 6.370599 5.007941 3.665691 2.316075 7.797065 3.792524 2.434166 4.501466 4.965427 2.809593 1.394164 2.433900 4.704796 5.492659 1.403713 0.000000 4.114016 5.211871 6.120852 6.532168 7.303210 2.469583 3.824737 4.307022 2.433227 4.526888 4.769560 4.899589 5.702620 1.397950 2.813973 6.178917 5.806432 0.000000 4.787849 4.414260 6.230366 8.041437 8.450339 2.319399 3.802948 4.857611 2.430078 4.525535 5.827640 5.246570 6.947249 2.809373 1.388013 7.235684 6.460908 2.456033 0.000000 4.837804 5.244370 6.716165 7.759314 8.318095 1.375646 4.295475 5.077246 2.783495 5.007261 5.798595 5.533361 6.811467 2.404524 2.408496 7.171621 6.580065 1.399981 1.412023 0.000000 4.838375 6.858480 4.525370 1.465505 4.252668 9.418190 5.293096 4.266378 6.113659 5.149176 2.884786 5.059272 2.424780 5.795182 7.502616 3.663713 4.826795 6.956609 8.440106 8.184637 0.000000 6.205260 8.310796 5.904705 2.340300 4.830643 10.697988 6.792452 5.716211 7.574165 6.626056 4.340282 6.385909 3.631318 7.154788 8.972288 4.631479 5.941663 8.231409 9.862266 9.515766 1.503307 0.000000 6.994427 9.268833 7.039704 2.767105 4.918742 10.858021 7.531915 6.375623 8.118824 7.538407 5.018636 6.922527 4.143134 7.496493 9.527400 4.961298 6.329163 8.420162 10.283110 9.769936 2.516193 1.402627 0.000000 6.937413 8.875345 6.295339 3.531594 5.790297 11.872072 7.647737 6.653560 8.572037 7.294731 5.324711 7.342400 4.701566 8.282337 9.941094 5.647890 6.919830 9.414667 10.910869 10.657622 2.517138 1.402019 2.429202 0.000000 7.564476 8.971567 6.792287 2.571996 1.451306 10.431636 6.625068 5.119456 7.369697 7.278313 4.329672 4.838063 2.936010 7.098734 8.630020 2.422029 3.657771 8.138421 9.511187 9.274705 3.798814 3.931337 3.854349 4.812191 0.000000 8.298998 10.599167 8.302173 4.098116 5.934029 12.155096 8.920972 7.755212 9.512282 8.886219 6.402128 8.253702 5.478514 8.861695 10.920630 6.179060 7.572144 9.738566 11.657480 11.103748 3.799683 2.423564 1.397058 2.800910 4.683734 0.000000 8.249040 10.257080 7.682945 4.648504 6.676443 13.065179 9.019070 7.985770 9.900650 8.680480 6.644776 8.610174 5.912688 9.533093 11.282216 6.744334 8.074134 10.606705 12.212755 11.889160 3.799769 2.421961 2.797969 1.397851 5.501240 2.422201 0.000000 8.856815 11.045918 8.583977 4.877109 6.740546 13.196762 9.587238 8.469420 10.322638 9.393934 7.105646 9.014646 6.239614 9.791988 11.727794 6.974656 8.362964 10.754016 12.554660 12.093558 4.301345 2.798153 2.422553 2.424618 5.446844 1.398834 1.398673 0.000000 6.646004 7.495510 8.884129 9.171146 9.779207 1.448379 6.569188 7.132473 5.077747 7.202165 7.612417 7.538210 8.437431 4.269430 4.823820 8.797864 8.361951 2.874179 3.662882 2.420100 9.620270 10.775120 10.765406 12.008033 10.612426 11.986893 13.109592 13.102239 0.000000 3.698301 2.712170 3.021610 5.769908 6.039495 6.084079 1.133561 2.128097 2.159746 2.143201 3.380471 2.569247 4.503806 3.422961 2.606464 4.735839 3.934036 4.571827 3.980647 4.770930 6.106869 7.594394 8.388727 8.369932 7.092919 9.764808 9.749712 10.379121 7.144208 0.000000 2.589591 4.500674 2.802270 2.693239 4.641537 7.145134 2.819690 2.172981 3.587706 2.738872 1.087008 3.417454 2.144242 3.466507 4.955391 3.421086 3.896214 4.762505 5.939059 5.840367 2.584044 4.068724 4.840044 4.991775 4.989929 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5.039847 7.072365 12.337648 9.651115 8.599666 10.065172 9.633844 7.197447 9.239419 6.429891 9.260632 11.467644 7.286772 8.659749 9.990873 12.078344 11.403232 4.353965 2.839637 2.452136 2.449008 6.450041 1.415005 1.413561 0.000000 7.114918 7.593217 9.227170 9.067145 9.819209 1.465614 6.663226 7.232581 5.148948 7.417946 7.600689 7.728785 8.404636 4.300131 4.891924 8.858534 8.524103 2.889729 3.725245 2.452151 8.904837 9.881764 10.146056 10.738012 11.061884 11.207858 11.741420 11.962289 0.000000 3.784781 2.791270 2.966812 5.859348 6.146534 6.153468 1.108776 2.126402 2.139006 2.092412 3.423443 2.554488 4.568753 3.425411 2.596128 4.788511 3.950129 4.581870 3.988378 4.804170 6.233659 7.746624 8.509877 8.589525 7.078586 9.914115 9.984397 10.584357 7.196047 0.000000 2.561356 4.734195 3.328305 2.741241 4.667129 7.140755 2.833779 2.171627 3.553169 2.896351 1.091707 3.424727 2.171079 3.396018 4.954046 3.448867 3.902979 4.700845 5.930325 5.828006 2.536144 4.037029 4.985047 4.817374 5.183778 6.336162 6.206702 6.859269 7.517896 3.804779 0.000000 5.461177 5.092482 4.417348 5.322924 4.571426 6.847659 2.694756 2.178867 3.381842 4.054397 3.432232 1.095938 3.919349 4.193929 3.905513 3.442065 2.171294 5.247507 5.010763 5.596028 6.197843 7.600601 8.028627 8.700537 5.709555 9.424214 10.005642 10.331863 7.734507 2.304004 4.335560 0.000000 3.189223 4.807693 4.944331 4.409538 5.691978 4.651707 2.797118 2.790375 2.176306 3.524483 2.724511 3.779712 3.686607 1.094083 3.429422 4.510047 4.523692 2.162641 3.912802 3.428910 4.288037 5.573527 6.154706 6.496044 6.683930 7.458610 7.741043 8.167228 4.946150 3.802500 2.591101 4.345874 0.000000 4.736020 3.051149 4.922163 7.690630 7.985427 4.543597 2.751957 4.045659 2.181578 3.487656 5.257168 4.377793 6.449237 3.428978 1.095814 6.670198 5.749117 3.916666 2.161480 3.429705 7.912757 9.393646 10.098833 10.234124 9.096927 11.483080 11.602191 12.176678 5.850562 2.352919 5.465044 3.849973 4.340892 0.000000 6.970155 7.326828 5.872630 4.554082 2.572657 8.516126 4.707396 3.451758 5.393479 5.926867 3.905447 2.188422 3.422229 5.715331 6.169656 2.148147 1.094262 6.717415 7.104242 7.354142 5.860654 6.961187 7.022904 8.210246 3.776419 8.303895 9.333899 9.378354 9.105844 4.642735 4.996990 2.519368 5.465453 6.300052 0.000000 5.025353 6.203556 7.176801 6.524403 7.568797 2.789060 4.751145 5.050687 3.445838 5.497556 5.161651 5.743354 5.939436 2.168617 3.914641 6.565449 6.454831 1.093924 3.452463 2.192781 6.320652 7.340963 7.686036 8.225148 8.700921 8.820797 9.290246 9.563103 2.587050 5.540980 5.025613 6.034797 2.475110 5.010448 7.203079 0.000000 6.154543 4.999961 7.192406 9.085811 9.422612 2.562682 4.744436 5.854247 3.460942 5.502994 6.862853 6.162155 7.969087 3.912790 2.185857 8.210383 7.372082 3.436231 1.093923 2.166977 9.193781 10.557194 11.112499 11.432258 10.678229 12.424882 12.709626 13.171097 4.025116 4.685165 6.979221 5.693325 5.006396 2.509963 7.857562 4.347569 0.000000 4.111025 6.652781 4.665377 2.128322 4.855379 9.147338 5.093439 4.237015 5.851791 4.868265 2.876419 5.206442 2.798179 5.506614 7.256859 4.143874 5.163523 6.661099 8.175419 7.919079 1.108451 2.173475 3.445512 2.659501 4.737944 4.613177 4.063782 4.863986 9.295912 5.979768 2.314099 6.239729 4.531105 7.764943 6.163296 6.722199 9.240422 0.000000 4.161405 6.814726 5.472264 2.109894 4.732322 7.904010 4.925739 4.081267 5.230761 5.064370 2.754718 5.028406 2.695024 4.500088 6.634840 4.018862 4.998788 5.432389 7.310159 6.795681 1.111432 2.175343 3.014932 3.125134 5.023252 4.289442 4.367583 4.840582 7.862731 5.938494 2.263258 6.050085 3.417133 7.351530 5.994612 5.287690 8.403282 1.799051 0.000000 7.169996 9.587471 7.856237 2.544309 3.996326 9.925040 7.282504 6.014839 7.611807 7.751736 4.777587 6.348588 3.729336 6.839461 8.962309 4.279011 5.607529 7.594201 9.561915 8.950831 2.750944 2.172998 1.095065 3.434142 3.881498 2.183442 3.921805 3.447455 9.684498 8.124754 4.875705 7.403162 5.797674 9.671362 6.232497 7.270503 10.630126 3.781200 3.081240 0.000000 5.728397 8.521721 6.652457 4.005844 6.736756 10.834817 7.354666 6.629899 7.975044 6.904097 5.267831 7.618779 5.070700 7.447058 9.361119 6.328967 7.485668 8.410638 10.155190 9.730491 2.739967 2.180817 3.440946 1.097245 6.286895 3.918600 2.176805 3.440868 10.763295 8.284218 4.579675 8.657856 6.433960 9.931237 8.433694 8.257780 11.224695 2.421084 3.280906 4.341077 0.000000 8.745755 10.194376 7.907343 3.852199 2.056565 11.544284 7.684196 6.151090 8.481318 8.413818 5.487872 5.654832 4.116010 8.322918 9.644313 3.339430 4.334740 9.343826 10.541484 10.409601 5.191248 5.362138 4.890793 6.473400 1.100657 5.676615 7.093128 6.745080 11.724521 8.028250 6.222763 6.482814 7.557570 9.983090 4.294455 9.432168 11.476475 5.711879 5.885325 4.228976 7.065270 0.000000 7.681545 8.919913 6.406560 3.423972 2.133012 11.224846 6.639388 5.174946 7.687272 7.186146 4.589251 4.770897 3.409289 7.767792 8.848259 2.760385 3.644169 8.962971 9.915337 9.971626 4.727944 5.231337 5.246013 6.210289 1.107144 6.229605 7.068912 7.079876 11.585540 6.898089 5.315121 5.598036 7.056019 9.051607 3.790800 9.220669 10.838229 4.917097 5.518747 4.793054 6.535711 1.806352 0.000000 7.317243 9.101647 6.756221 2.270896 2.140911 10.804281 6.751383 5.268627 7.586270 7.251426 4.294326 5.190055 2.934621 7.347821 8.878168 2.810762 4.135450 8.442043 9.808243 9.617305 3.476516 3.659273 3.469575 4.739771 1.101627 4.442506 5.499609 5.376545 10.953066 7.275232 4.813326 6.188995 6.464596 9.283745 4.545126 8.499973 10.813792 3.952962 4.299192 3.030843 5.271628 1.812359 1.809411 0.000000 9.226372 11.855884 10.050484 4.873556 6.171494 12.011399 9.709235 8.487417 10.005358 10.036040 7.194213 8.848900 6.175264 9.133651 11.361135 6.689356 8.048386 9.760200 11.883863 11.149818 4.724108 3.444090 2.175087 3.917213 5.694669 1.095813 3.438930 2.179726 11.573573 10.585379 7.141056 9.906334 8.070592 12.109986 8.588922 9.276913 12.955919 5.574261 5.102880 2.513284 5.014377 5.716783 6.566042 4.786589 0.000000 8.144132 11.000085 9.131875 5.770247 8.216604 12.760977 9.753958 8.926418 10.273686 9.386122 7.521689 9.794583 7.062619 9.586002 11.667150 8.152207 9.450144 10.396357 12.354411 11.772814 4.712180 3.446596 3.922468 2.177165 7.545853 3.440101 1.095659 2.180034 12.477798 10.699321 6.933500 10.869977 8.528546 12.307671 10.296033 10.057573 13.436020 4.751132 5.217718 5.017418 2.502144 8.049838 7.931464 6.446928 4.347012 0.000000 9.626126 12.458639 10.581504 6.102795 7.998395 13.285902 10.744072 9.690246 11.136143 10.716050 8.290288 10.307657 7.497841 10.298669 12.533417 8.302795 9.686985 10.979068 13.112148 12.395210 5.449607 3.935349 3.444982 3.442680 7.313024 2.182301 2.180547 1.095712 12.843430 11.679578 7.951671 11.399698 9.207117 13.257080 10.368003 10.500740 14.203105 5.939483 5.912731 4.354004 4.346078 7.500407 7.950279 6.260844 2.513156 2.513612 0.000000 7.295348 7.975749 9.293949 8.563259 9.153073 2.133449 6.654142 6.994824 5.199439 7.564141 7.295905 7.374637 7.940091 4.223183 5.119696 8.301520 8.016687 2.875491 4.092208 2.776232 8.504877 9.421341 9.549719 10.369032 10.421839 10.589877 11.329421 11.434288 1.107313 7.215808 7.312742 7.437688 4.731346 6.118439 8.542908 2.378674 4.518735 9.009854 7.481691 9.010104 10.500366 11.013207 11.014796 10.337096 10.874979 12.127008 12.298811 0.000000 8.126353 8.438157 10.230219 10.150356 10.829335 2.048801 7.658342 8.274719 6.128067 8.403060 8.686937 8.717264 9.483910 5.366052 5.713810 9.894845 9.515258 3.961797 4.431238 3.327572 9.991594 10.941146 11.171722 11.786467 12.097434 12.199301 12.759285 12.955097 1.099691 8.123864 8.612553 8.654113 6.042454 6.592360 10.044977 3.680884 4.490323 10.389591 8.943225 10.699723 11.817475 12.732187 12.631086 12.008887 12.530107 13.484474 13.810382 1.804755 0.000000 6.655650 7.429996 9.039188 8.858256 9.925551 2.133604 6.662847 7.254802 5.200376 7.223392 7.466572 7.932347 8.313259 4.226290 5.123373 8.935101 8.737777 2.876249 4.096078 2.775919 8.520481 9.436833 9.775706 10.181114 11.076374 10.789704 11.152763 11.438615 1.107286 7.318004 7.229841 8.053530 4.744928 6.122648 9.423759 2.384304 4.525356 8.871719 7.442725 9.422407 10.160798 11.783350 11.603934 10.861330 11.212081 11.826159 12.299967 1.810104 1.804808 0.000000 0.1636887 0.0723234 0.0674519 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= 333 333 333 333 333 MxSgAt= 50 MxSgA2= 50. 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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= 26106 NPrTT= 129955 LenC2= 20243 LenP2D= 59129. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 356 RedAO= T EigKep= 4.19D-04 NBF= 356 NBsUse= 356 1.00D-06 EigRej= -1.00D+00 NBFU= 356 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= 333 333 333 334 334 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -2492.67386148359 -2492.40693782180 0.266923661789 -2492.89951196547 -0.492574143664 -2493.04984552524 -0.150333559768 -2493.06939515032 -0.019549625079 -2493.09090903479 -0.021513884478 -2493.09362486873 -0.002715833939 -2493.09390126792 -0.000276399188 -2493.09395916270 -0.000057894784 -2493.09396301782 -0.000003855115 -2493.09428748094 -0.000324463116 -2493.09430744967 -0.000019968732 -2493.09430411115 0.000003338515 -2493.09430817320 -0.000004062047 -2493.09430826018 -0.000000086981 -2493.09430826175 -0.000000001567 -2493.09430826179 -0.000000000041 -2493.09430826179 0.000000000003 -2493.09430826 18 2.485467127176e+03 -1.233654830556e+04 4.126524038902e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 403130 IEndB= 403130 NGot= 939524096 MDV= 939264699 LenX= 939264699 LenY= 939137522 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. 6.72460338e-01 -8.37887818e-01 -6.52815368e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 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 17 17 17 8 8 8 6 6 6 6 6 6 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 1 1 1 1 1 1 1 1 1 0.010667423 -0.051688135 -0.009119843 -0.041010400 0.006335768 0.029560306 0.040807861 0.023375655 0.026906941 0.002658081 -0.008375195 0.002683090 0.001934209 0.003553677 -0.004575087 -0.011258174 -0.002475461 -0.003325989 -0.003878767 0.013222542 0.000363311 -0.004218114 -0.000111155 0.005625707 -0.002975963 0.008282008 -0.000258532 -0.004743941 0.018299567 -0.017846283 0.000306045 -0.001288489 -0.002776357 -0.005143511 0.004094656 -0.000749054 -0.003297356 0.009039191 -0.008628822 0.006661032 -0.000544323 -0.003202015 -0.000524896 0.005506807 0.003661240 -0.013763988 0.005703425 -0.000147124 -0.004457585 0.000645250 0.001000709 0.002176982 -0.003026065 -0.002161387 0.000685250 -0.000899615 -0.000448957 -0.010501943 0.006883242 0.006490927 0.000232844 -0.002117294 -0.006158166 -0.007427056 -0.000512531 0.010694222 -0.004734929 -0.001774280 -0.005973862 -0.001721571 0.001133958 0.003875679 0.008069259 0.006724933 -0.013107820 0.000809347 -0.002901734 -0.009383519 0.008708126 0.000146793 0.007426496 0.010481886 -0.002847435 -0.000851307 -0.013361772 0.002295609 0.001336235 0.005125105 -0.014766945 -0.002106527 -0.000055044 -0.001849354 0.002104324 -0.003914516 0.001417455 0.001501001 0.000816085 0.001146982 -0.001345822 0.000110607 0.002616910 0.001439383 0.001716028 0.001648047 -0.001587307 0.001254825 -0.004511545 -0.004397266 -0.003958263 -0.000392702 -0.000842213 0.000773913 -0.001952004 0.003299245 -0.000179626 -0.002698571 0.004143935 -0.002175079 -0.000099937 -0.002042960 -0.002015849 0.001905944 0.004552181 0.008158211 -0.000558281 -0.001539819 0.006332669 -0.000932411 0.002320037 0.005894821 -0.000569262 -0.001104561 0.001194409 -0.001572516 -0.004210087 0.003423516 0.000332120 0.003094617 0.004665723 -0.001304981 -0.000859017 0.005134673 -0.000712962 -0.007620430 0.001843590 -0.005874503 -0.005584148 0.004675825 -0.007952855 -0.000125304 0.051688135 0.009106270 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2493.12985877600 -2493.13002543176 -0.000166655756 -2493.13002919458 -0.000003762822 -2493.13038603467 -0.000356840091 -2493.13039735578 -0.000011321111 -2493.13038866783 0.000008687946 -2493.13040027503 -0.000011607201 -2493.13040055608 -0.000000281050 -2493.13040055719 -0.000000001107 -2493.13040055738 -0.000000000194 -2493.13040055754 -0.000000000155 -2493.13040056 11 2.483667090543e+03 -1.218060739957e+04 4.049583518922e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 403130 IEndB= 403130 NGot= 939524096 MDV= 939264699 LenX= 939264699 LenY= 939137522 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. (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 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V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.722132 -100.717911 -100.717412 -18.800590 -18.797473 -18.778253 -10.080227 -9.970322 -9.970017 -9.967716 -9.961799 -9.954853 -9.954609 -9.933505 -9.926687 -9.925130 -9.922013 -9.914429 -9.913645 -9.912998 -9.912969 -9.912653 -9.912319 -9.911536 -9.910525 -9.909765 -9.907092 -9.906933 -9.906613 -9.201026 -9.196680 -9.196255 -7.027285 -7.023158 -7.022737 -7.013032 -7.012582 -7.008588 -7.008162 -7.008028 -7.007852 -0.978911 -0.973104 -0.948507 -0.856121 -0.791823 -0.785929 -0.778538 -0.760658 -0.756824 -0.733240 -0.713592 -0.688342 -0.685471 -0.681319 -0.675736 -0.661894 -0.635895 -0.629897 -0.611635 -0.568440 -0.560782 -0.555795 -0.549032 -0.536954 -0.529404 -0.519027 -0.487233 -0.482053 -0.470761 -0.460060 -0.450726 -0.446294 -0.438202 -0.434034 -0.426947 -0.421891 -0.416792 -0.414525 -0.407709 -0.401943 -0.398840 -0.394020 -0.390686 -0.385238 -0.382146 -0.379332 -0.377900 -0.374282 -0.363582 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1.443619 1.484282 1.503139 1.514670 1.749226 1.785900 1.824025 5.864023 5.867052 5.880139 5.895842 5.909547 5.912524 5.926851 5.938473 5.940297 8.626573 8.752721 8.784947 22.269720 22.328614 22.366492 22.450141 22.508096 22.513719 22.530842 22.548758 22.558737 22.559378 22.574424 22.598128 22.601481 22.647989 22.656525 22.669979 22.676354 22.684237 22.722964 22.725998 22.771417 22.784169 22.804294 41.554314 41.559871 41.568766 217.509595 217.639333 217.672249 137.016834 137.016884 137.016848 29.115874 29.116446 29.117336 15.962224 15.955254 15.957042 15.957680 15.955841 15.958308 15.956234 15.958489 15.954813 15.954671 15.954978 15.954894 15.955991 15.953790 15.954877 15.956018 15.956125 15.954267 15.952342 15.954639 15.954286 15.953950 15.954588 21.398104 21.398231 21.398153 20.478663 20.478509 20.478433 20.497175 20.497945 20.497631 20.498151 20.497673 20.497912 2.486269 2.541024 2.576817 2.142340 1.603301 1.522381 1.576977 3.145709 3.125058 1.719111 1.620042 1.679406 1.635380 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3.120314 3.092818 2.887685 2.976203 3.054217 3.126363 3.012948 2.743430 3.059354 2.833748 2.847038 2.848500 2.791249 3.043567 2.643868 2.824891 2.857885 2.780791 2.825984 2.625345 3.062075 2.839597 2.821621 2.955774 3.029481 2.845437 2.994937 2.839567 2.752310 2.911501 2.875245 2.890685 3.047698 2.893432 3.033689 3.134634 5.404362 5.366415 5.401332 16.527775 16.524695 16.553854 16.530373 16.574668 16.549293 16.536240 16.515955 16.514179 34.786116 34.810756 34.818885 57.409331 57.407252 57.405240 57.395987 57.391037 57.407844 57.393210 57.405837 57.405264 57.405422 57.408126 57.409108 57.401964 57.398356 57.391581 57.397016 57.397203 57.387211 57.399119 57.400452 57.381191 57.384459 57.387487 105.841562 105.842059 105.840934 561.719234 561.859401 561.898097 2.483667090543D+03 PT20163.500S 2017-10-13T17:35:45.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 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 Cl Cl Cl O O O C C C C C C 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 H H H H H H H H H 0.180096 0.183942 0.193282 -0.313893 -0.251316 -0.256093 -0.329890 0.613009 0.526129 -0.951365 -0.505338 -0.452610 0.213498 -0.337225 -0.402715 0.134340 -0.354803 -0.399101 -0.374829 0.329062 -0.441791 0.477512 -0.367504 -0.467827 -0.499167 -0.233976 -0.222138 -0.241396 -0.540519 0.281374 0.273104 0.239128 0.261866 0.245767 0.256046 0.245933 0.256981 0.231510 0.220108 0.255180 0.243172 0.219343 0.225036 0.244425 0.233759 0.232766 0.234580 0.223972 0.244983 0.223593 0.00000 -18.77825 -10.08023 -9.97032 -9.97002 -9.96772 -9.96180 -9.95485 -9.95461 -9.93351 -9.92669 -9.92513 -9.92201 -9.91443 -9.91365 -9.91300 -9.91297 -9.91265 -9.91232 -9.91154 -9.91053 -9.90976 -9.90709 -9.90693 -9.90661 -9.20103 -9.19668 -9.19625 -7.02728 -7.02316 -7.02274 -7.01303 -7.01258 -7.00859 -7.00816 -7.00803 -7.00785 -0.97891 -0.97310 -0.94851 -0.85612 -0.79182 -0.78593 -0.77854 -0.76066 -0.75682 -0.73324 -0.71359 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S 0.74387 1.22397 0.97502 1.01048 1.09389 0.90853 1.79955 1.78431 1.80286 0.22757 0.22918 0.22711 0.88262 0.68387 0.92633 0.87407 0.57952 0.95219 0.74387 1.22397 0.97502 1.01059 1.09479 0.90714 1.78649 1.80304 1.79713 0.22894 0.22720 0.22778 0.71246 0.92829 0.85155 0.60402 0.93840 0.84297 0.74387 1.22397 0.97495 1.01082 1.09465 0.90507 1.79453 1.79311 1.79898 0.22807 0.22824 0.22753 0.81764 0.79891 0.87631 0.76437 0.73854 0.87287 1.13232 0.85935 0.94132 0.91831 1.11860 1.07629 1.23600 0.33449 0.27252 0.40656 1.13232 0.85942 0.94169 0.90643 0.98052 1.31500 1.13363 0.16802 0.45938 0.38901 1.13233 0.85936 0.94574 0.90125 1.15969 1.07595 1.19315 0.37437 0.25215 0.36852 1.17431 0.81386 0.71669 0.68024 0.90188 0.91519 0.81204 0.17244 0.19599 -0.03757 1.17436 0.81388 0.74829 0.42509 0.87434 0.87264 0.84023 -0.24882 -0.11104 0.02464 1.17436 0.81393 0.74795 0.40121 0.89763 0.86143 0.83238 -0.20883 -0.12973 0.07861 1.17503 0.81347 0.72242 1.01316 0.72620 0.72958 0.86833 0.21311 0.21635 0.18044 1.17426 0.81390 0.74033 0.57874 0.89395 0.89536 0.86550 0.05410 0.26378 0.21817 1.17436 0.81404 0.74869 0.55887 0.91497 0.86528 0.84331 0.20914 0.15205 0.17265 1.17440 0.81388 0.76792 0.32330 0.79868 0.84943 0.89900 0.05051 -0.01375 0.09198 1.17439 0.81390 0.75249 0.57183 0.94775 0.86017 0.80233 0.18757 0.08605 0.15961 1.17440 0.81401 0.75375 0.55446 0.91301 0.88293 0.81271 0.06113 0.22255 0.21466 1.17440 0.81395 0.76399 0.36476 0.85292 0.88484 0.80770 -0.02993 0.10970 0.11391 1.17437 0.81404 0.75120 0.55163 0.89307 0.87454 0.85479 0.03650 0.19232 0.19763 1.17431 0.81410 0.74524 0.53406 0.89692 0.89601 0.84721 0.02465 0.19560 0.23650 1.17434 0.81409 0.74863 0.54937 0.94473 0.86222 0.82320 0.17248 0.09244 0.17553 1.17448 0.81402 0.77734 0.32642 0.87624 0.84010 0.80811 -0.02557 -0.01722 0.10405 1.17438 0.81406 0.74234 0.68699 0.94349 0.76288 0.89411 0.13473 0.08769 0.17825 1.17438 0.81394 0.75457 0.41240 0.85808 0.81295 0.91787 -0.06974 0.11218 -0.22492 1.17439 0.81401 0.75216 0.56525 0.88588 0.80682 0.91844 0.11310 0.20487 0.14539 1.17439 0.81406 0.75127 0.55531 0.87826 0.80824 0.92540 0.13042 0.20175 0.19757 1.17437 0.81431 0.74781 0.69565 0.71417 0.97074 0.94201 0.08084 0.19283 0.19433 1.17442 0.81414 0.75601 0.51956 0.87683 0.79534 0.93022 0.05672 0.16448 0.13362 1.17442 0.81415 0.75584 0.51953 0.87810 0.80259 0.92180 0.09006 0.20744 0.05865 1.17443 0.81417 0.75611 0.53021 0.89302 0.80293 0.90474 0.16915 0.20491 -0.01120 1.17435 0.81432 0.74845 0.68816 0.95474 0.78912 0.89130 0.21237 0.10872 0.15661 0.50826 0.21333 0.51469 0.21178 0.51590 0.25026 0.51691 0.23259 0.51603 0.24335 0.51127 0.23576 0.51557 0.24384 0.51146 0.23627 0.51374 0.25802 0.51090 0.26614 0.51276 0.22676 0.51595 0.25046 0.51421 0.25696 0.51272 0.27403 0.50930 0.22359 0.51583 0.25524 0.51588 0.25515 0.51569 0.25382 0.51163 0.26555 0.51288 0.24036 0.51165 0.26557 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 40 41 42 43 44 45 46 47 48 49 50 Cl Cl Cl O O O C C C C C C 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 H H H H H H H H H 0.075083 0.096356 0.107568 -0.295751 -0.285422 -0.262517 -0.345071 0.586381 0.531077 -0.658085 -0.498078 -0.453361 0.244649 -0.356080 -0.403613 0.143772 -0.340078 -0.364593 -0.357030 0.322031 -0.418909 0.438298 -0.380319 -0.436661 -0.527063 -0.221346 -0.222577 -0.238467 -0.538147 0.278405 0.273525 0.233840 0.250506 0.240617 0.252978 0.240594 0.252267 0.228243 0.222959 0.260480 0.233591 0.228831 0.213255 0.267109 0.228934 0.228969 0.230492 0.222823 0.246754 0.222781 0.00000 5.78487673e-01 -8.47505414e-01 -6.13149086e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4704 -2.1541 -1.5585 3.0383 -176.5077 -175.9873 -196.6531 -2.0051 8.4531 6.2312 6.5417 7.0620 -13.6037 -2.0051 8.4531 6.2312 227.2644 -123.4143 -262.9507 8.5943 -72.2363 -105.3430 66.0132 -80.7585 -103.1408 -42.1245 -14229.2399 -4068.7617 -4332.4630 -213.4093 580.0586 395.0762 -322.8966 842.0499 -317.6655 -2722.4359 -2981.9852 -1356.3709 13.1773 402.5972 100.3584 0 -2493.1304006 7.947E-9 2.304E-5 4.8636022,5.2504446,-10.1140468,-1.4907089,6.2846976,4.6327412 C01 [X(C23H21Cl3O3)] 0.5784877 -0.8475054 -0.6131491 @ 0.000002264 0.000005807 0.000002129 0.000029100 0.000005299 -0.000015958 0.000015510 0.000012455 0.000019512 -0.000012656 -0.000057626 0.000032500 -0.000003924 0.000005025 -0.000006522 0.000020167 -0.000007139 -0.000004922 0.000032944 -0.000003989 0.000168638 -0.000020340 0.000056132 -0.000056947 -0.000011796 -0.000043999 -0.000040443 -0.000058293 0.000016618 -0.000081698 0.000016893 -0.000013468 -0.000000115 0.000008384 -0.000030589 0.000020370 0.000000383 0.000001736 -0.000000838 0.000001061 0.000014511 0.000006509 0.000011217 0.000010835 0.000003355 0.000021813 0.000011352 0.000012566 0.000002098 0.000007393 -0.000021260 0.000007427 0.000004423 0.000000785 -0.000012615 -0.000002113 -0.000003128 -0.000014638 -0.000003516 0.000001468 -0.000014824 0.000091760 -0.000054004 0.000027366 -0.000025687 0.000006272 -0.000013555 0.000007421 0.000008913 -0.000003663 0.000000790 0.000004247 -0.000035024 0.000001470 0.000007261 0.000015504 -0.000006161 -0.000000915 0.000000024 0.000008468 0.000009269 -0.000006160 0.000001572 0.000000683 -0.000006356 0.000010936 0.000012052 -0.000010020 -0.000000981 -0.000029414 -0.000000872 -0.000002663 -0.000002635 -0.000001771 -0.000000955 -0.000011373 0.000001142 -0.000006869 0.000002626 -0.000001964 0.000000026 -0.000000211 -0.000001845 -0.000004394 -0.000004405 -0.000003718 -0.000002400 0.000003192 0.000001388 -0.000000557 0.000000679 0.000004058 -0.000012927 0.000008210 -0.000002691 -0.000006931 0.000007151 0.000000478 -0.000003126 -0.000000086 -0.000002269 0.000004047 0.000001091 0.000013510 -0.000014208 -0.000005313 -0.000007326 -0.000006724 -0.000003826 0.000012698 -0.000000621 -0.000010237 -0.000001491 -0.000004541 0.000001900 0.000002773 0.000000559 0.000001289 0.000001035 -0.000001485 0.000004917 -0.000000789 -0.000005070 0.000000791 0.000000610 -0.000005704 0.000002595 -0.000001247 -0.000004191 0.000003279 430.6032999999997 AuxInfo=1/0/N:29,25,28,26,27,23,24,14,15,12,18,19,17,11,21,22,9,8,20,16,13,7,10,1,2,3,6,5,4/E:(4,5)(6,7)(8,9)(11,12)(24,25,26)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:50ClClClOOOCC3C3CC3C3C3C3C3C3C3C3C3C3CC3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s1s2s3s7;s8;s8;s4s11;s9;s9;s5s13;s12s16;s14;s15;s6s18s19;s4;s21;s22;s22;s5;s23;s24;s26s27;s6;s7;s11;s12;s14;s15;s17;s18;s19;s21;s21;s23;s24;s25;s25;s25;s26;s27;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000186513 EM64L-G09RevD.01 13-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C23H21Cl3O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 430.6032999999997 0 1 AuxInfo=1/0/N:29,25,28,26,27,23,24,14,15,12,18,19,17,11,21,22,9,8,20,16,13,7,10,1,2,3,6,5,4/E:(4,5)(6,7)(8,9)(11,12)(24,25,26)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:50ClClClOOOCC3C3CC3C3C3C3C3C3C3C3C3C3CC3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s1s2s3s7;s8;s8;s4s11;s9;s9;s5s13;s12s16;s14;s15;s6s18s19;s4;s21;s22;s22;s5;s23;s24;s26s27;s6;s7;s11;s12;s14;s15;s17;s18;s19;s21;s21;s23;s24;s25;s25;s25;s26;s27;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26948.inp" -scrdir="/scratch/" chk=000186513-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 000186513 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 35 35 35 16 16 16 12 12 12 12 12 12 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 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 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 0 1 1 1 1 1 1 1 1 1 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 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| 0.000333 0.000061 0.064527 0.024256 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.642467e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3154.2263853653 356 816 356 117 117 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 50 50 50 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 0 0 0 0 0 0 0 0 0 0 0 430.6032999999997 AuxInfo=1/0/N:29,25,28,26,27,23,24,14,15,12,18,19,17,11,21,22,9,8,20,16,13,7,10,1,2,3,6,5,4/E:(4,5)(6,7)(8,9)(11,12)(24,25,26)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:50ClClClOOOCC3C3CC3C3C3C3C3C3C3C3C3C3CC3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s1s2s3s7;s8;s8;s4s11;s9;s9;s5s13;s12s16;s14;s15;s6s18s19;s4;s21;s22;s22;s5;s23;s24;s26s27;s6;s7;s11;s12;s14;s15;s17;s18;s19;s21;s21;s23;s24;s25;s25;s25;s26;s27;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.006410 0.000000 3.034704 3.011224 0.000000 5.246332 7.362287 5.385120 0.000000 7.149385 8.436198 6.481963 2.842321 0.000000 6.563436 6.527837 8.382652 8.941545 9.552047 0.000000 2.891133 2.822259 2.830042 5.093927 5.790984 5.780733 0.000000 3.550311 4.238384 3.160750 3.771362 4.259400 6.550175 1.537128 0.000000 3.287576 3.275358 4.241387 5.774653 6.491176 4.244322 1.537914 2.560126 0.000000 1.877348 1.877985 1.872204 5.487563 6.697616 6.562751 1.558159 2.616685 2.579648 0.000000 3.384237 4.993945 3.460037 2.485472 3.773852 7.155288 2.609855 1.416367 3.444679 3.154188 0.000000 4.947403 5.180841 4.076255 4.227441 3.708778 6.998158 2.519429 1.414703 3.346082 3.796223 2.435249 0.000000 4.695144 6.369617 4.524777 1.405792 2.503467 8.093524 3.899643 2.463033 4.666657 4.527635 1.413484 2.823465 0.000000 3.430021 4.362028 5.091113 5.381862 6.368330 3.760098 2.583504 3.043376 1.414367 3.446859 3.431694 3.899183 4.497704 0.000000 4.327608 3.373308 5.086491 7.155630 7.618802 3.681619 2.559391 3.750006 1.420867 3.435172 4.807222 4.229671 5.991701 2.432846 0.000000 5.839312 7.037346 5.207465 2.407795 1.404465 8.480093 4.392665 2.858138 5.156314 5.306594 2.461821 2.456068 1.428801 5.139052 6.315375 0.000000 5.919207 6.510672 5.002799 3.697912 2.401030 7.956568 3.832696 2.453202 4.590907 4.989829 2.811393 1.410157 2.441127 4.863791 5.535172 1.410077 0.000000 4.517397 5.277051 6.432399 6.488115 7.392253 2.497127 3.883879 4.397982 2.463784 4.696751 4.765375 5.080988 5.704662 1.411336 2.820879 6.270135 5.972508 0.000000 5.235155 4.484356 6.423775 8.027906 8.495950 2.382714 3.862163 4.911648 2.462823 4.683972 5.837632 5.334092 6.947867 2.819052 1.404973 7.267338 6.528701 2.453640 0.000000 5.314582 5.325980 7.005131 7.741350 8.399533 1.401568 4.383403 5.177403 2.845876 5.205388 5.823292 5.698708 6.829129 2.443746 2.441065 7.251965 6.723820 1.417423 1.417323 0.000000 4.648539 7.201591 5.403026 1.476015 4.314224 8.877301 5.312962 4.296150 5.882328 5.378471 2.881128 5.124665 2.467322 5.340460 7.302894 3.756809 4.905737 6.386376 8.108521 7.712917 0.000000 5.964850 8.647017 6.795874 2.423154 5.000033 10.022145 6.822960 5.782025 7.324332 6.849905 4.371646 6.512655 3.736502 6.657841 8.740673 4.817166 6.107772 7.569885 9.464927 8.946726 1.515095 0.000000 7.102463 9.700553 7.893577 2.844229 4.796608 10.403294 7.617693 6.439993 8.006326 7.875302 5.096588 6.946850 4.187891 7.235887 9.395623 4.960933 6.315180 8.023550 10.026641 9.412234 2.551053 1.417450 0.000000 6.316293 9.116845 7.236536 3.664942 6.285445 10.898924 7.650239 6.764958 8.197420 7.411189 5.354960 7.625865 4.911327 7.561216 9.606700 6.065044 7.324073 8.465623 10.345130 9.834161 2.536484 1.416158 2.445293 0.000000 7.684276 9.149358 6.828805 2.930227 1.480020 10.823815 6.700790 5.178616 7.568223 7.355948 4.464897 4.810875 3.116180 7.458792 8.769280 2.471327 3.591713 8.557194 9.723964 9.633297 4.306751 4.687183 4.472832 5.806961 0.000000 8.329960 11.019245 9.184242 4.218644 5.953059 11.577536 9.011456 7.850321 9.371542 9.211039 6.498770 8.343742 5.581436 8.543617 10.756883 6.282495 7.656229 9.250109 11.339039 10.653644 3.846273 2.453305 1.412209 2.821417 5.454248 0.000000 7.670351 10.509714 8.629652 4.814689 7.212078 12.020921 9.040199 8.121279 9.534813 8.818822 6.705747 8.920011 6.146608 8.819087 10.940934 7.190749 8.511467 9.632976 11.619645 11.025132 3.839507 2.456464 2.826824 1.413613 6.599894 2.445274 0.000000 8.582104 11.388734 9.515234 5.039846 7.072365 12.337647 9.651115 8.599666 10.065171 9.633843 7.197447 9.239419 6.429891 9.260632 11.467644 7.286772 8.659749 9.990873 12.078344 11.403231 4.353965 2.839636 2.452135 2.449009 6.450040 1.415004 1.413561 0.000000 7.114918 7.593217 9.227170 9.067145 9.819208 1.465614 6.663225 7.232580 5.148948 7.417945 7.600689 7.728785 8.404636 4.300131 4.891924 8.858534 8.524102 2.889728 3.725245 2.452151 8.904837 9.881764 10.146056 10.738011 11.061884 11.207858 11.741420 11.962289 0.000000 3.784781 2.791270 2.966812 5.859348 6.146534 6.153468 1.108776 2.126402 2.139006 2.092413 3.423443 2.554488 4.568753 3.425411 2.596128 4.788512 3.950129 4.581871 3.988378 4.804170 6.233659 7.746624 8.509877 8.589525 7.078586 9.914115 9.984397 10.584357 7.196047 0.000000 2.561356 4.734196 3.328305 2.741241 4.667129 7.140755 2.833780 2.171627 3.553169 2.896352 1.091707 3.424727 2.171078 3.396018 4.954046 3.448867 3.902979 4.700846 5.930326 5.828006 2.536144 4.037029 4.985047 4.817374 5.183778 6.336162 6.206701 6.859269 7.517896 3.804779 0.000000 5.461177 5.092482 4.417348 5.322924 4.571426 6.847659 2.694756 2.178866 3.381842 4.054397 3.432231 1.095938 3.919349 4.193929 3.905514 3.442065 2.171293 5.247508 5.010764 5.596028 6.197843 7.600601 8.028627 8.700537 5.709555 9.424214 10.005641 10.331863 7.734507 2.304004 4.335560 0.000000 3.189222 4.807693 4.944331 4.409538 5.691978 4.651706 2.797118 2.790375 2.176306 3.524482 2.724511 3.779713 3.686608 1.094083 3.429423 4.510047 4.523692 2.162642 3.912802 3.428910 4.288036 5.573527 6.154706 6.496044 6.683930 7.458610 7.741042 8.167227 4.946150 3.802501 2.591101 4.345874 0.000000 4.736021 3.051150 4.922163 7.690630 7.985427 4.543596 2.751957 4.045659 2.181578 3.487656 5.257169 4.377793 6.449237 3.428978 1.095814 6.670199 5.749116 3.916666 2.161480 3.429705 7.912757 9.393647 10.098834 10.234125 9.096927 11.483081 11.602191 12.176678 5.850561 2.352919 5.465045 3.849973 4.340893 0.000000 6.970155 7.326828 5.872630 4.554082 2.572658 8.516125 4.707396 3.451758 5.393478 5.926867 3.905447 2.188423 3.422229 5.715332 6.169656 2.148147 1.094262 6.717415 7.104242 7.354142 5.860655 6.961188 7.022905 8.210246 3.776420 8.303896 9.333899 9.378353 9.105844 4.642735 4.996990 2.519367 5.465453 6.300052 0.000000 5.025353 6.203557 7.176802 6.524404 7.568797 2.789060 4.751145 5.050687 3.445838 5.497557 5.161651 5.743355 5.939436 2.168617 3.914642 6.565449 6.454831 1.093923 3.452463 2.192781 6.320652 7.340964 7.686036 8.225149 8.700922 8.820798 9.290247 9.563103 2.587050 5.540980 5.025614 6.034797 2.475111 5.010448 7.203079 0.000000 6.154543 4.999961 7.192406 9.085810 9.422612 2.562682 4.744435 5.854247 3.460942 5.502994 6.862852 6.162154 7.969087 3.912790 2.185857 8.210383 7.372081 3.436230 1.093923 2.166977 9.193780 10.557194 11.112498 11.432257 10.678228 12.424882 12.709625 13.171096 4.025115 4.685165 6.979221 5.693326 5.006396 2.509963 7.857562 4.347568 0.000000 4.111024 6.652781 4.665377 2.128323 4.855379 9.147336 5.093439 4.237015 5.851790 4.868264 2.876419 5.206442 2.798179 5.506614 7.256859 4.143873 5.163523 6.661099 8.175418 7.919078 1.108451 2.173475 3.445513 2.659501 4.737944 4.613177 4.063782 4.863986 9.295911 5.979768 2.314099 6.239728 4.531104 7.764943 6.163296 6.722199 9.240421 0.000000 4.161404 6.814726 5.472263 2.109894 4.732322 7.904010 4.925738 4.081267 5.230761 5.064370 2.754718 5.028406 2.695024 4.500088 6.634839 4.018862 4.998788 5.432389 7.310159 6.795680 1.111432 2.175344 3.014933 3.125134 5.023252 4.289442 4.367584 4.840582 7.862730 5.938494 2.263258 6.050085 3.417133 7.351530 5.994612 5.287691 8.403281 1.799051 0.000000 7.169996 9.587471 7.856237 2.544309 3.996326 9.925039 7.282504 6.014839 7.611807 7.751736 4.777586 6.348589 3.729336 6.839461 8.962309 4.279011 5.607529 7.594201 9.561915 8.950831 2.750944 2.172998 1.095065 3.434143 3.881497 2.183443 3.921804 3.447455 9.684498 8.124754 4.875704 7.403162 5.797674 9.671362 6.232497 7.270503 10.630126 3.781200 3.081241 0.000000 5.728397 8.521721 6.652457 4.005844 6.736756 10.834817 7.354667 6.629899 7.975044 6.904098 5.267831 7.618779 5.070699 7.447057 9.361120 6.328967 7.485668 8.410638 10.155190 9.730491 2.739968 2.180817 3.440946 1.097244 6.286894 3.918600 2.176805 3.440868 10.763295 8.284218 4.579675 8.657856 6.433960 9.931238 8.433694 8.257781 11.224695 2.421084 3.280906 4.341076 0.000000 8.745755 10.194377 7.907343 3.852199 2.056565 11.544283 7.684196 6.151090 8.481318 8.413819 5.487872 5.654833 4.116010 8.322918 9.644314 3.339430 4.334741 9.343827 10.541484 10.409601 5.191249 5.362138 4.890793 6.473400 1.100657 5.676616 7.093128 6.745080 11.724520 8.028250 6.222763 6.482814 7.557571 9.983090 4.294456 9.432168 11.476475 5.711880 5.885325 4.228976 7.065270 0.000000 7.681545 8.919913 6.406559 3.423972 2.133012 11.224845 6.639388 5.174946 7.687272 7.186146 4.589250 4.770897 3.409288 7.767791 8.848259 2.760384 3.644169 8.962971 9.915337 9.971625 4.727943 5.231337 5.246013 6.210289 1.107145 6.229606 7.068911 7.079875 11.585539 6.898089 5.315121 5.598035 7.056019 9.051607 3.790800 9.220669 10.838229 4.917097 5.518746 4.793053 6.535711 1.806353 0.000000 7.317242 9.101647 6.756221 2.270895 2.140912 10.804280 6.751382 5.268627 7.586270 7.251426 4.294325 5.190055 2.934620 7.347821 8.878168 2.810761 4.135450 8.442043 9.808242 9.617305 3.476515 3.659273 3.469575 4.739771 1.101627 4.442507 5.499608 5.376544 10.953065 7.275232 4.813325 6.188995 6.464596 9.283745 4.545126 8.499973 10.813791 3.952961 4.299191 3.030843 5.271627 1.812360 1.809412 0.000000 9.226372 11.855885 10.050485 4.873556 6.171494 12.011398 9.709235 8.487418 10.005359 10.036040 7.194213 8.848900 6.175264 9.133651 11.361135 6.689356 8.048386 9.760200 11.883862 11.149817 4.724108 3.444090 2.175087 3.917214 5.694669 1.095813 3.438930 2.179726 11.573573 10.585379 7.141056 9.906334 8.070592 12.109986 8.588923 9.276913 12.955918 5.574261 5.102880 2.513284 5.014376 5.716783 6.566042 4.786589 0.000000 8.144132 11.000085 9.131875 5.770247 8.216604 12.760976 9.753958 8.926418 10.273686 9.386122 7.521689 9.794583 7.062619 9.586002 11.667150 8.152206 9.450144 10.396357 12.354411 11.772814 4.712180 3.446596 3.922467 2.177165 7.545852 3.440101 1.095659 2.180034 12.477798 10.699321 6.933499 10.869977 8.528545 12.307672 10.296034 10.057573 13.436019 4.751133 5.217718 5.017418 2.502144 8.049838 7.931464 6.446928 4.347012 0.000000 9.626125 12.458639 10.581503 6.102795 7.998395 13.285901 10.744072 9.690246 11.136143 10.716050 8.290288 10.307658 7.497840 10.298669 12.533417 8.302795 9.686985 10.979069 13.112148 12.395210 5.449607 3.935348 3.444982 3.442680 7.313023 2.182301 2.180547 1.095712 12.843430 11.679578 7.951671 11.399698 9.207117 13.257081 10.368004 10.500741 14.203105 5.939483 5.912732 4.354004 4.346077 7.500407 7.950278 6.260844 2.513156 2.513611 0.000000 7.295348 7.975750 9.293949 8.563259 9.153073 2.133448 6.654141 6.994824 5.199439 7.564141 7.295906 7.374637 7.940092 4.223184 5.119696 8.301521 8.016687 2.875490 4.092208 2.776232 8.504877 9.421341 9.549720 10.369032 10.421839 10.589877 11.329421 11.434288 1.107312 7.215808 7.312742 7.437689 4.731346 6.118439 8.542908 2.378674 4.518734 9.009854 7.481691 9.010105 10.500366 11.013207 11.014796 10.337096 10.874980 12.127009 12.298812 0.000000 8.126353 8.438158 10.230219 10.150356 10.829334 2.048802 7.658342 8.274719 6.128067 8.403060 8.686937 8.717264 9.483910 5.366053 5.713810 9.894845 9.515258 3.961796 4.431238 3.327572 9.991594 10.941147 11.171722 11.786467 12.097433 12.199301 12.759285 12.955096 1.099691 8.123864 8.612553 8.654113 6.042454 6.592359 10.044977 3.680884 4.490323 10.389590 8.943225 10.699723 11.817475 12.732187 12.631086 12.008887 12.530107 13.484474 13.810382 1.804754 0.000000 6.655650 7.429996 9.039188 8.858256 9.925551 2.133604 6.662847 7.254802 5.200376 7.223392 7.466573 7.932347 8.313259 4.226290 5.123373 8.935102 8.737777 2.876249 4.096078 2.775919 8.520481 9.436833 9.775706 10.181114 11.076374 10.789704 11.152763 11.438614 1.107286 7.318004 7.229841 8.053530 4.744928 6.122647 9.423759 2.384304 4.525355 8.871718 7.442725 9.422408 10.160799 11.783351 11.603934 10.861329 11.212081 11.826159 12.299967 1.810104 1.804809 0.000000 C23H21Cl3O3 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 0 0 0 0 0 0 0 0 0 0 0 430.6032999999997 AuxInfo=1/0/N:29,25,28,26,27,23,24,14,15,12,18,19,17,11,21,22,9,8,20,16,13,7,10,1,2,3,6,5,4/E:(4,5)(6,7)(8,9)(11,12)(24,25,26)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:50ClClClOOOCC3C3CC3C3C3C3C3C3C3C3C3C3CC3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s1s2s3s7;s8;s8;s4s11;s9;s9;s5s13;s12s16;s14;s15;s6s18s19;s4;s21;s22;s22;s5;s23;s24;s26s27;s6;s7;s11;s12;s14;s15;s17;s18;s19;s21;s21;s23;s24;s25;s25;s25;s26;s27;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1636887 0.0723234 0.0674519 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= 26106 NPrTT= 129955 LenC2= 20243 LenP2D= 59129. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 356 RedAO= T EigKep= 4.19D-04 NBF= 356 NBsUse= 356 1.00D-06 EigRej= -1.00D+00 NBFU= 356 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= 333 334 334 334 334 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -2492.73492785818 -2490.99410868204 1.740819176145 -2492.68759850496 -1.693489822922 -2493.03950479598 -0.351906291019 -2493.07691034368 -0.037405547695 -2493.12831804515 -0.051407701476 -2493.12997548356 -0.001657438409 -2493.13024299563 -0.000267512069 -2493.13027912491 -0.000036129278 -2493.13028490693 -0.000005782022 -2493.13035102526 -0.000066118333 -2493.13035690034 -0.000005875081 -2493.13035957676 -0.000002676419 -2493.13036864072 -0.000009063962 -2493.13036950682 -0.000000866092 -2493.13036959533 -0.000000088512 -2493.13036959662 -0.000000001297 -2493.13036959683 -0.000000000203 -2493.13036959698 -0.000000000152 -2493.13036960 19 2.483667317666e+03 -1.218060824118e+04 4.049584168550e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 403714 IEndB= 403714 NGot= 939524096 MDV= 939264115 LenX= 939264115 LenY= 939136938 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= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 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= 939523236 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= 640000000 NMat= 153 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= 153 NMatS0= 153 NMatT0= 0 NMatD0= 153 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 2.80D-14 1.00D-09 XBig12= 6.97D+02 7.88D+00. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 2.80D-14 1.00D-09 XBig12= 1.92D+02 2.21D+00. 150 vectors produced by pass 2 Test12= 2.80D-14 1.00D-09 XBig12= 1.11D+00 1.14D-01. 150 vectors produced by pass 3 Test12= 2.80D-14 1.00D-09 XBig12= 9.51D-04 1.93D-03. 117 vectors produced by pass 4 Test12= 2.80D-14 1.00D-09 XBig12= 2.22D-07 3.51D-05. 15 vectors produced by pass 5 Test12= 2.80D-14 1.00D-09 XBig12= 2.54D-11 3.14D-07. 3 vectors produced by pass 6 Test12= 2.80D-14 1.00D-09 XBig12= 5.87D-15 4.18D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 735 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 298.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 379.377 1.810 267.561 -7.535 -5.207 249.905 660.400 38.806 477.755 -22.157 -8.255 471.321 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10079.600S 2017-10-13T18:18:01.000+02:00 -100.72213 -100.71793 -100.71743 -18.80058 -18.79748 -18.77825 -10.08023 -9.97030 -9.97001 -9.96771 -9.96178 -9.95486 -9.95461 -9.93350 -9.92668 -9.92512 -9.92200 -9.91442 -9.91364 -9.91298 -9.91295 -9.91265 -9.91231 -9.91152 -9.91051 -9.90976 -9.90708 -9.90692 -9.90660 -9.20102 -9.19669 -9.19627 -7.02728 -7.02317 -7.02275 -7.01303 -7.01258 -7.00860 -7.00817 -7.00805 -7.00787 -0.97890 -0.97310 -0.94850 -0.85612 -0.79181 -0.78592 -0.77852 -0.76066 -0.75683 -0.73324 -0.71359 -0.68834 -0.68547 -0.68132 -0.67573 -0.66189 -0.63589 -0.62990 -0.61163 -0.56843 -0.56078 -0.55579 -0.54903 -0.53695 -0.52940 -0.51902 -0.48722 -0.48205 -0.47075 -0.46005 -0.45072 -0.44629 -0.43820 -0.43403 -0.42695 -0.42189 -0.41679 -0.41452 -0.40771 -0.40194 -0.39883 -0.39402 -0.39068 -0.38524 -0.38214 -0.37933 -0.37790 -0.37428 -0.36358 -0.35135 -0.34134 -0.34026 -0.33479 -0.32594 -0.32453 -0.31791 -0.31406 -0.30739 -0.30306 -0.30160 -0.29911 -0.28858 -0.28576 -0.28371 -0.28156 -0.27959 -0.27417 -0.26764 -0.26359 -0.24010 -0.23261 -0.23138 -0.22774 -0.21381 -0.19989 -0.18598 -0.09265 -0.05171 -0.04998 -0.04762 -0.04467 -0.04159 -0.03855 -0.03159 -0.02309 0.03259 0.03965 0.06197 0.07321 0.08400 0.08643 0.09072 0.09239 0.09287 0.09498 0.10111 0.11507 0.12193 0.12560 0.12917 0.13718 0.13859 0.14119 0.14722 0.15027 0.15162 0.15337 0.15810 0.16287 0.16472 0.17419 0.17920 0.18164 0.18295 0.18509 0.18855 0.19054 0.19699 0.20809 0.21251 0.21530 0.22701 0.22836 0.22973 0.23676 0.23831 0.25207 0.25600 0.25674 0.26189 0.27045 0.27484 0.27814 0.28541 0.28722 0.29018 0.29365 0.29709 0.30658 0.31373 0.31893 0.31949 0.32468 0.32840 0.33420 0.33796 0.33964 0.34712 0.34875 0.35114 0.35330 0.35722 0.36243 0.37036 0.37414 0.37845 0.38180 0.38425 0.38796 0.39141 0.39527 0.40066 0.40111 0.40549 0.40979 0.41474 0.42028 0.42308 0.42500 0.42788 0.43054 0.43360 0.43964 0.44424 0.45336 0.46208 0.47379 0.47785 0.48456 0.48488 0.48838 0.49347 0.50365 0.51208 0.51689 0.54697 0.54987 0.55839 0.56695 0.58364 0.59288 0.59992 0.60362 0.60949 0.61437 0.62395 0.62626 0.63381 0.63642 0.64013 0.65294 0.65755 0.66210 0.67102 0.69464 0.70307 0.71070 0.71545 0.72462 0.73560 0.74989 0.75404 0.76561 0.78074 0.78217 0.78428 0.78771 0.79831 0.80163 0.82818 0.85003 0.85947 0.86454 0.88863 0.89044 0.89973 0.90360 0.90890 0.91477 0.92515 0.93113 0.95197 0.95754 0.96466 0.97277 0.97787 0.99317 0.99750 1.00926 1.01616 1.03801 1.04086 1.04453 1.05435 1.06322 1.07152 1.08216 1.08698 1.10313 1.11950 1.12898 1.13016 1.14260 1.16129 1.17222 1.18046 1.19067 1.19924 1.22166 1.22539 1.24225 1.27126 1.30160 1.32622 1.34925 1.37092 1.42685 1.44365 1.48430 1.50315 1.51469 1.74926 1.78589 1.82406 5.86403 5.86705 5.88014 5.89581 5.90955 5.91251 5.92683 5.93846 5.94030 8.62657 8.75271 8.78494 22.26973 22.32862 22.36651 22.45014 22.50809 22.51372 22.53084 22.54877 22.55875 22.55939 22.57444 22.59814 22.60149 22.64800 22.65653 22.66999 22.67636 22.68424 22.72298 22.72601 22.77142 22.78418 22.80431 41.55431 41.55988 41.56877 217.50958 217.63932 217.67224 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 40 41 42 43 44 45 46 47 48 49 50 Cl Cl Cl O O O C C C C C C 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 H H H H H H H H H 0.075111 0.096449 0.107565 -0.295742 -0.285502 -0.262501 -0.345319 0.586539 0.531224 -0.658132 -0.497980 -0.453518 0.244716 -0.355956 -0.403648 0.143964 -0.340319 -0.364416 -0.357141 0.321948 -0.418852 0.438208 -0.380239 -0.436719 -0.527058 -0.221325 -0.222580 -0.238479 -0.538169 0.278473 0.273540 0.233830 0.250459 0.240547 0.252988 0.240560 0.252256 0.228226 0.222927 0.260510 0.233573 0.228843 0.213252 0.267126 0.228915 0.228975 0.230480 0.222838 0.246750 0.222799 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 28 29 Cl Cl Cl O O O C C C C C C C C C C C C C C C C C C C C C C C 0.075111 0.096449 0.107565 -0.295742 -0.285502 -0.262501 -0.066846 0.586539 0.531224 -0.658132 -0.224440 -0.219688 0.244716 -0.105496 -0.163101 0.143964 -0.087331 -0.123856 -0.104884 0.321948 0.032301 0.438208 -0.119729 -0.203146 0.182163 0.007591 0.006395 -0.007999 0.154218 0.00000 6.67281181e-01 9.81886362e-01 -1.37236238e-01 3.79377411e+02 1.80954371e+00 2.67561376e+02 -7.53523740e+00 -5.20672389e+00 2.49905240e+02 -4.7148 -3.1714 -0.0021 -0.0016 -0.0012 4.5727 8.8956 18.7536 27.2505 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 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|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 8.1264 18.6654 27.2183 31.0575 38.2413 38.9976 50.2178 57.6082 74.4660 83.5683 98.2477 103.9452 109.3247 134.9276 159.0649 168.2731 177.3227 186.8046 188.8359 203.2193 224.1183 238.2666 239.3981 257.5594 270.7172 277.4383 285.2404 295.5131 333.6911 358.8768 374.1479 399.2313 402.6926 414.5590 444.9001 461.3570 469.6102 485.1671 517.9421 524.7094 548.8828 565.6970 591.9722 613.3722 616.5862 624.3150 634.2393 682.2070 690.4246 703.3521 724.7825 738.7144 744.5653 752.5994 771.6231 785.1614 809.5773 819.6291 826.9310 832.0020 853.0505 857.7000 888.5553 916.6629 934.6499 939.6809 942.3514 955.3412 959.2880 980.6189 984.0807 988.7268 990.1079 996.9336 1003.0698 1009.7541 1011.4586 1027.3196 1086.7538 1110.5312 1111.1532 1112.1803 1116.0408 1146.3824 1155.8745 1157.5183 1173.0355 1181.0613 1187.3551 1189.8752 1201.7167 1210.5102 1224.1836 1236.2051 1243.4570 1257.9513 1278.6877 1310.0086 1312.5077 1318.2801 1356.8838 1380.9291 1386.2368 1391.8725 1410.6968 1419.6834 1433.0310 1436.7984 1441.7194 1455.9076 1467.4911 1471.4984 1472.8951 1482.5766 1485.8000 1498.7530 1500.9738 1580.3770 1582.2394 1595.8865 1608.9075 1618.3674 1620.8142 2941.7444 2961.6511 2977.1867 2997.4159 3007.4960 3050.6561 3085.9627 3117.3737 3127.2350 3127.9498 3128.2931 3130.7862 3134.1623 3141.6574 3146.0450 3154.8666 3166.2766 3166.7046 3167.2879 3170.6104 3178.7495 6.5351 3.9412 5.1826 5.2106 6.1974 4.8303 6.3042 6.0449 2.8849 6.0578 4.0064 3.7900 2.4089 7.1910 3.4189 2.0051 5.8167 6.1964 8.2891 7.0434 3.3543 1.8340 2.7196 4.9847 6.6717 13.1060 5.0070 4.2647 8.2490 6.8487 5.9201 4.3486 2.9195 2.9228 4.8936 5.0833 3.2472 3.7464 3.3064 4.8462 5.1558 5.4313 5.2730 6.1530 6.1925 5.5559 6.7592 6.1609 7.1412 2.1182 4.2031 3.9787 1.9079 3.1173 5.1509 4.6895 1.4722 1.6774 3.5857 1.6393 2.7034 1.2611 1.6142 1.4178 4.6464 1.4506 1.4112 6.9732 1.3784 1.4467 5.5098 7.0211 6.0725 1.3658 2.6965 1.6924 4.8950 2.1467 1.5606 1.8644 1.3404 1.2658 1.4612 1.9450 1.3688 1.3593 1.0548 1.4212 1.1428 1.8293 1.1588 1.8087 2.0429 2.9764 1.7536 3.4560 1.4415 1.5920 1.3182 1.3791 1.6766 5.5451 4.6935 3.6752 2.0877 3.5019 1.3507 1.1751 2.1176 1.0588 1.0504 1.1526 1.0763 1.0590 2.3226 2.4080 2.5726 7.7780 6.9629 6.1372 6.2398 6.0874 6.3715 1.0582 1.0329 1.0344 1.0821 1.1028 1.1041 1.0977 1.0875 1.0995 1.1048 1.0868 1.0895 1.0895 1.0920 1.0872 1.0957 1.0953 1.1011 1.0949 1.0960 1.0898 0.0003 0.0008 0.0023 0.0030 0.0053 0.0043 0.0094 0.0118 0.0094 0.0249 0.0228 0.0241 0.0170 0.0771 0.0510 0.0335 0.1078 0.1274 0.1742 0.1714 0.0993 0.0613 0.0918 0.1948 0.2881 0.5944 0.2400 0.2194 0.5412 0.5197 0.4883 0.4084 0.2789 0.2959 0.5707 0.6375 0.4219 0.5196 0.5226 0.7861 0.9152 1.0241 1.0887 1.3639 1.3871 1.2759 1.6020 1.6894 2.0056 0.6174 1.3009 1.2792 0.6232 1.0403 1.8070 1.7033 0.5685 0.6639 1.4446 0.6686 1.1591 0.5466 0.7509 0.7019 2.3915 0.7547 0.7384 3.7497 0.7473 0.8197 3.1438 4.0440 3.5074 0.7998 1.5985 1.0167 2.9505 1.3349 1.0859 1.3547 0.9751 0.9225 1.0723 1.5060 1.0775 1.0730 0.8552 1.1680 0.9493 1.5260 0.9860 1.5616 1.8038 2.6799 1.5975 3.2222 1.3886 1.6097 1.3379 1.4121 1.8187 6.2303 5.3140 4.1950 2.4479 4.1585 1.6343 1.4292 2.5934 1.3223 1.3328 1.4705 1.3757 1.3714 3.0210 3.1869 3.4149 11.4456 10.2704 9.2093 9.5167 9.3938 9.8619 5.3952 5.3379 5.4018 5.7280 5.8771 6.0540 6.1589 6.2268 6.3353 6.3686 6.2661 6.2922 6.3057 6.3504 6.3401 6.4255 6.4696 6.5057 6.4714 6.4914 6.4880 0.0899 0.6085 0.3929 0.1821 0.9047 0.9367 0.6875 0.5760 2.9130 0.6875 6.0859 4.9504 0.6464 1.2802 2.4300 2.0730 2.3026 1.3370 0.9066 2.3996 0.8279 3.6203 1.2125 1.5844 0.5501 0.4784 2.2521 4.7166 1.3643 0.6953 3.1714 0.5640 1.1888 0.6860 5.4758 6.5576 3.8797 11.0820 9.4305 34.2655 17.6075 42.9588 43.4435 29.3321 4.6055 11.0646 12.6219 89.3499 89.4811 35.8170 7.0817 17.5159 55.1714 29.2103 33.7792 17.5226 11.9101 19.1870 1.0076 30.4807 21.5537 0.6758 21.6790 8.3641 9.5188 6.9748 3.0221 63.5425 1.9539 5.6124 114.0040 35.4669 2.3580 0.3517 12.1521 0.3089 23.9113 5.9828 8.1659 77.6148 7.4800 0.6738 43.9868 28.1117 9.6051 3.4805 0.2065 105.0796 4.5917 9.4577 6.7227 35.3597 1.6255 179.6293 43.8334 254.5696 44.0659 18.9623 2.4795 2.2395 19.4270 10.0754 12.0466 8.5051 50.3798 2.0299 21.1919 11.1319 7.4492 7.6590 14.2564 55.5636 58.4823 27.4916 2.4010 175.6471 85.2040 25.3263 20.8169 1.0809 27.1701 3.4475 91.9819 28.3671 63.2989 88.8602 5.1495 23.1242 44.7720 30.3593 7.8042 28.4362 17.1003 0.3945 9.3902 8.5676 22.5445 7.3089 30.5211 11.3147 19.1970 6.9814 3.9388 5.4670 17 17 17 8 8 8 6 6 6 6 6 6 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 1 1 1 1 1 1 1 1 1 -0.01 -0.10 0.01 -0.05 -0.02 0.06 -0.07 -0.07 0.07 0.00 -0.04 -0.01 0.04 -0.11 -0.03 0.13 0.08 -0.10 -0.01 -0.01 0.02 0.00 -0.04 0.01 0.03 0.01 -0.01 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