Gaussian 09 GINC-KIMIK2034 CBGUSER 000249980 EM64L-G09RevD.01 2-Feb-2018 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 496.1075999999996 0 1 AuxInfo=1/0/N:27,28,29,30,23,24,25,26,20,19,21,22,15,16,17,18,12,11,13,14,7,8,9,10,6,5,3,4,1,2/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:48BrBrCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s3;s3;s4;s4;s6s8;s6s7;s5s9;s5s10;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s20s23;s19s24;s21s25;s22s26;s5;s6;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11100.inp" -scrdir="/scratch/" chk=000249980.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 000249980 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 79 79 12 12 12 12 12 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 78.9183361 78.9183361 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 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 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 0 0 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 (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 R53 R54 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 12 13 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 28 29 30 3 4 5 7 8 6 9 10 13 14 31 11 12 32 12 15 11 16 13 17 14 18 19 20 21 22 23 33 24 34 25 35 26 36 28 37 27 38 29 39 30 40 27 41 28 42 29 43 30 44 45 46 47 48 2.0186 2.0186 1.573 1.5206 1.5206 1.573 1.5206 1.5206 1.5159 1.5159 1.1217 1.5159 1.5159 1.1217 1.4177 1.3953 1.4177 1.3953 1.4177 1.3953 1.4177 1.3953 1.3947 1.3947 1.3947 1.3947 1.4026 1.0911 1.4026 1.0911 1.4026 1.0911 1.4026 1.0911 1.4007 1.089 1.4007 1.089 1.4007 1.089 1.4007 1.089 1.3939 1.0891 1.3939 1.0891 1.3939 1.0891 1.3939 1.0891 1.0889 1.0889 1.0889 1.0889 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A88 A89 A90 A91 A92 A93 A94 A95 A96 1 1 1 5 5 7 2 2 2 6 6 9 3 3 3 13 13 14 4 4 4 11 11 12 3 3 12 3 3 11 4 4 13 4 4 14 6 6 8 6 6 7 5 5 9 5 5 10 7 7 23 8 8 24 9 9 25 10 10 26 11 11 28 12 12 27 13 13 29 14 14 30 15 15 27 16 16 28 17 17 29 18 18 30 20 20 23 19 19 24 21 21 25 22 22 26 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 5 7 8 7 8 8 6 9 10 9 10 10 13 14 31 14 31 31 11 12 32 12 32 32 12 15 15 11 16 16 13 17 17 14 18 18 8 19 19 7 20 20 9 21 21 10 22 22 23 33 33 24 34 34 25 35 35 26 36 36 28 37 37 27 38 38 29 39 39 30 40 40 27 41 41 28 42 42 29 43 43 30 44 44 23 45 45 24 46 46 25 47 47 26 48 48 106.1583 109.4062 109.4055 111.64 111.6399 108.5427 106.1583 109.4058 109.4059 111.64 111.6399 108.5428 111.5301 111.5301 109.4225 107.3094 108.4715 108.4716 111.5302 111.5302 109.4225 107.3094 108.4716 108.4715 116.0909 125.0065 118.884 116.091 125.0063 118.8842 116.091 125.0063 118.8842 116.0909 125.0064 118.8841 118.5618 120.7633 120.6747 118.5617 120.7633 120.6748 118.5618 120.7633 120.6747 118.5618 120.7633 120.6747 120.2774 121.6132 118.1087 120.2774 121.6131 118.1089 120.2773 121.6131 118.1089 120.2773 121.6133 118.1087 119.7806 120.3589 119.8589 119.7806 120.3589 119.8587 119.7806 120.3588 119.8589 119.7806 120.359 119.8587 120.5039 119.3976 120.0985 120.5038 119.3976 120.0984 120.5039 119.3977 120.0983 120.5039 119.3974 120.0985 119.8664 119.831 120.302 119.8665 119.831 120.302 119.8664 119.8311 120.3019 119.8664 119.8309 120.3022 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 1 1 1 7 7 7 8 8 8 1 1 5 5 8 8 1 1 5 5 7 7 2 2 2 9 9 9 10 10 10 2 2 6 6 10 10 2 2 6 6 9 9 3 3 14 14 31 31 3 3 13 13 31 31 4 4 12 12 32 32 4 4 11 11 32 32 3 3 15 15 3 3 12 12 3 3 16 16 3 3 11 11 4 4 17 17 4 4 13 13 4 4 18 18 4 4 14 14 6 6 8 8 6 6 7 7 5 5 9 9 5 5 10 10 7 7 33 33 8 8 34 34 9 9 35 35 10 10 36 36 11 11 37 37 12 12 38 38 13 13 39 39 14 14 40 40 15 15 41 41 16 16 42 42 17 17 43 43 18 18 44 44 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 15 15 15 15 11 11 11 11 16 16 16 16 13 13 13 13 17 17 17 17 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 28 28 28 28 27 27 27 27 29 29 29 29 30 30 30 30 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 13 14 31 13 14 31 13 14 31 12 15 12 15 12 15 11 16 11 16 11 16 11 12 32 11 12 32 11 12 32 13 17 13 17 13 17 14 18 14 18 14 18 9 21 9 21 9 21 10 22 10 22 10 22 8 19 8 19 8 19 7 20 7 20 7 20 6 20 6 20 23 33 23 33 6 19 6 19 24 34 24 34 5 21 5 21 25 35 25 35 5 22 5 22 26 36 26 36 28 37 28 37 27 38 27 38 29 39 29 39 30 40 30 40 27 41 27 41 28 42 28 42 29 43 29 43 30 44 30 44 24 46 24 46 23 45 23 45 25 47 25 47 26 48 26 48 20 45 20 45 19 46 19 46 21 47 21 47 22 48 22 48 120.0175 -120.0166 0.0005 0.8668 120.8328 -119.1502 -120.8327 -0.8668 119.1503 164.9909 -16.6002 -77.8033 100.6057 45.669 -135.9221 -164.9913 16.5994 77.8034 -100.6059 -45.669 135.9218 -120.0172 120.0168 -0.0001 120.8327 0.8667 -119.1502 -0.8669 -120.8329 119.1502 164.9911 -16.5997 -77.8033 100.6059 45.6689 -135.9218 -164.9911 16.5999 77.8033 -100.6057 -45.669 135.922 78.6151 -101.538 -43.8091 136.0379 -160.8092 19.0378 -78.6151 101.5379 43.809 -136.038 160.809 -19.0379 -78.615 101.538 43.8091 -136.0378 160.8092 -19.0378 78.6151 -101.5379 -43.8091 136.0379 -160.8092 19.0378 -0.4683 179.6846 -178.9799 1.173 -179.6524 0.0499 -1.2843 178.4179 0.4682 -179.6847 178.9802 -1.1727 179.6526 -0.0498 1.2842 -178.4182 -0.4682 179.6847 -178.9801 1.1728 -179.6525 0.0499 -1.2842 178.4182 0.4683 -179.6846 178.98 -1.1729 179.6524 -0.05 1.2843 -178.4181 -179.846 -0.3213 0.3103 179.835 179.8458 0.3213 -0.3105 -179.835 179.8459 0.3214 -0.3104 -179.8349 -179.8459 -0.3214 0.3104 179.8349 0.5489 -179.5658 -179.1636 0.7217 -0.5489 179.5657 179.1638 -0.7216 0.5488 -179.5658 -179.1638 0.7215 -0.549 179.5658 179.1637 -0.7215 0.4461 -179.8242 -179.081 0.6487 -0.4461 179.8243 179.0809 -0.6487 -0.446 179.8243 179.0809 -0.6488 0.4461 -179.8242 -179.0809 0.6488 0.3327 -179.9389 -179.5518 0.1765 -0.3327 179.939 179.5519 -0.1765 0.3327 -179.9389 -179.5519 0.1765 -0.3327 179.9389 179.5518 -0.1766 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 288 288 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 48 48 48 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= 23005 NPrTT= 117057 LenC2= 21076 LenP2D= 67707. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 338 RedAO= T EigKep= 1.63D-04 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01081 0.01172 0.01187 0.01187 0.01224 0.01231 0.01464 0.01498 0.01498 0.01585 0.01769 0.01873 0.02091 0.02091 0.02091 0.02094 0.02106 0.02106 0.02106 0.02108 0.02111 0.02111 0.02111 0.02113 0.02119 0.02119 0.02119 0.02125 0.02135 0.02135 0.02135 0.02142 0.02142 0.02142 0.02145 0.02173 0.02418 0.03922 0.04776 0.05255 0.05480 0.05627 0.06174 0.06767 0.07105 0.07502 0.08191 0.08393 0.08554 0.11749 0.12454 0.12614 0.13497 0.14127 0.15185 0.15573 0.15984 0.15998 0.15998 0.15998 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16023 0.17353 0.21803 0.21940 0.22000 0.22000 0.22000 0.22553 0.22609 0.22609 0.22618 0.22760 0.22899 0.23178 0.24581 0.24596 0.24596 0.24993 0.25125 0.28445 0.28897 0.29188 0.29549 0.29569 0.30560 0.31218 0.31396 0.32112 0.34688 0.34688 0.34688 0.34857 0.34918 0.34921 0.34921 0.34921 0.34924 0.34925 0.34925 0.34941 0.34942 0.34942 0.34978 0.34980 0.35028 0.37173 0.37781 0.40710 0.41697 0.41717 0.41729 0.41991 0.43507 0.43917 0.44048 0.45437 0.45757 0.45777 0.45789 0.45919 0.45983 0.45983 0.45983 0.46095 0.46534 0.46535 0.46535 0.48273 RFO step: Lambda=-2.29358561D-06. 1 2 0.00073784 0.00000041 0.00000191 0.00000189 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 R53 R54 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 A88 A89 A90 A91 A92 A93 A94 A95 A96 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 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 3.92631 3.92631 3.09121 2.90836 2.90836 3.09121 2.90836 2.90836 2.87799 2.87799 2.07902 2.87799 2.87799 2.07902 2.69379 2.66311 2.69379 2.66311 2.69379 2.66311 2.69379 2.66311 2.66443 2.66443 2.66443 2.66443 2.67279 2.06578 2.67279 2.06578 2.67279 2.06578 2.67279 2.06578 2.66914 2.07203 2.66914 2.07203 2.66914 2.07203 2.66914 2.07203 2.66706 2.07011 2.66706 2.07011 2.66706 2.07011 2.66706 2.07011 2.06985 2.06985 2.06985 2.06985 1.83021 1.91857 1.91857 1.94903 1.94902 1.89776 1.83021 1.91857 1.91857 1.94903 1.94903 1.89776 1.96023 1.96023 1.84747 1.88804 1.90326 1.90326 1.96023 1.96023 1.84747 1.88804 1.90326 1.90326 2.00397 2.19959 2.07945 2.00397 2.19958 2.07945 2.00397 2.19959 2.07945 2.00397 2.19959 2.07945 2.06810 2.11950 2.09521 2.06810 2.11950 2.09521 2.06810 2.11950 2.09521 2.06810 2.11950 2.09521 2.10421 2.08878 2.09010 2.10421 2.08878 2.09010 2.10421 2.08878 2.09010 2.10421 2.08878 2.09010 2.10425 2.08114 2.09779 2.10425 2.08114 2.09779 2.10425 2.08114 2.09779 2.10425 2.08114 2.09779 2.09880 2.08639 2.09799 2.09880 2.08639 2.09799 2.09880 2.08639 2.09799 2.09880 2.08639 2.09799 2.08436 2.09731 2.10151 2.08436 2.09731 2.10151 2.08436 2.09731 2.10151 2.08436 2.09731 2.10151 2.07518 -2.07517 0.00000 -0.00185 2.13098 -2.07702 -2.13098 0.00185 2.07702 2.93997 -0.22255 -1.31943 1.80123 0.83895 -2.32357 -2.93998 0.22255 1.31943 -1.80123 -0.83895 2.32357 -2.07518 2.07518 0.00000 2.13098 -0.00185 -2.07702 0.00185 -2.13098 2.07702 2.93997 -0.22255 -1.31943 1.80123 0.83895 -2.32357 -2.93997 0.22255 1.31943 -1.80123 -0.83895 2.32357 1.41479 -1.75627 -0.75848 2.35364 -2.82626 0.28586 -1.41479 1.75627 0.75848 -2.35364 2.82626 -0.28586 -1.41479 1.75627 0.75848 -2.35364 2.82626 -0.28586 1.41479 -1.75627 -0.75848 2.35364 -2.82626 0.28586 -0.03302 3.13762 3.12796 0.01541 -3.13301 0.02316 -0.01317 -3.14019 0.03302 -3.13762 -3.12795 -0.01541 3.13301 -0.02316 0.01317 3.14019 -0.03302 3.13762 3.12796 0.01541 -3.13301 0.02316 -0.01317 -3.14019 0.03302 -3.13762 -3.12796 -0.01541 3.13301 -0.02316 0.01317 3.14019 3.12005 -0.02360 0.00838 -3.13527 -3.12005 0.02360 -0.00838 3.13527 -3.12005 0.02360 -0.00838 3.13527 3.12005 -0.02360 0.00838 -3.13527 0.00383 -3.13270 3.13084 -0.00570 -0.00383 3.13270 -3.13084 0.00570 0.00383 -3.13270 3.13084 -0.00570 -0.00383 3.13270 -3.13084 0.00570 0.00108 -3.13771 -3.13844 0.00595 -0.00108 3.13771 3.13844 -0.00595 -0.00108 3.13771 3.13844 -0.00595 0.00108 -3.13771 -3.13844 0.00595 0.00340 -3.13539 3.13990 0.00112 -0.00340 3.13538 -3.13990 -0.00112 0.00340 -3.13538 3.13990 0.00112 -0.00340 3.13539 -3.13990 -0.00112 -0.00020 -0.00020 0.00055 -0.00016 -0.00016 0.00055 -0.00016 -0.00016 0.00005 0.00005 0.00004 0.00005 0.00005 0.00004 0.00005 -0.00003 0.00005 -0.00003 0.00005 -0.00003 0.00005 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00002 0.00004 0.00002 0.00004 0.00002 0.00004 0.00002 0.00004 0.00007 -0.00002 0.00007 -0.00002 0.00007 -0.00002 0.00007 -0.00002 0.00002 -0.00001 0.00002 -0.00001 0.00002 -0.00001 0.00002 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00009 -0.00005 -0.00005 0.00001 0.00001 -0.00001 0.00009 -0.00005 -0.00005 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00004 -0.00003 -0.00002 -0.00002 0.00001 0.00001 0.00004 -0.00003 -0.00002 -0.00002 0.00006 -0.00006 0.00000 0.00006 -0.00006 0.00000 0.00006 -0.00006 0.00000 0.00006 -0.00006 0.00000 -0.00006 0.00004 0.00001 -0.00006 0.00004 0.00001 -0.00006 0.00004 0.00001 -0.00006 0.00004 0.00001 0.00001 0.00006 -0.00008 0.00001 0.00006 -0.00008 0.00001 0.00006 -0.00008 0.00001 0.00006 -0.00008 -0.00003 0.00003 -0.00001 -0.00003 0.00003 -0.00001 -0.00003 0.00003 -0.00001 -0.00003 0.00003 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00009 -0.00007 0.00000 0.00001 0.00001 0.00002 0.00009 0.00007 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00009 -0.00007 0.00000 0.00001 0.00001 0.00002 0.00009 0.00007 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 0.00003 0.00003 0.00002 0.00002 0.00002 0.00001 -0.00003 -0.00003 0.00002 0.00002 0.00002 0.00001 -0.00003 -0.00003 -0.00002 -0.00002 -0.00002 -0.00001 0.00003 0.00003 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00011 0.00011 0.00066 -0.00008 -0.00008 0.00066 -0.00008 -0.00008 -0.00025 -0.00025 0.00006 -0.00025 -0.00025 0.00006 -0.00006 -0.00003 -0.00006 -0.00003 -0.00006 -0.00003 -0.00006 -0.00003 -0.00004 -0.00004 -0.00004 -0.00004 -0.00007 -0.00006 -0.00007 -0.00006 -0.00007 -0.00006 -0.00007 -0.00006 -0.00012 -0.00005 -0.00012 -0.00005 -0.00012 -0.00005 -0.00012 -0.00005 -0.00014 -0.00004 -0.00014 -0.00004 -0.00014 -0.00004 -0.00014 -0.00004 -0.00004 -0.00004 -0.00004 -0.00004 0.00011 -0.00007 -0.00007 0.00015 0.00015 -0.00025 0.00011 -0.00007 -0.00007 0.00015 0.00015 -0.00025 0.00023 0.00023 0.00022 -0.00019 -0.00026 -0.00026 0.00023 0.00023 0.00022 -0.00019 -0.00026 -0.00026 -0.00006 0.00013 -0.00007 -0.00006 0.00013 -0.00007 -0.00006 0.00013 -0.00007 -0.00006 0.00013 -0.00007 -0.00001 -0.00002 0.00003 -0.00001 -0.00002 0.00003 -0.00001 -0.00002 0.00003 -0.00001 -0.00002 0.00003 0.00003 -0.00001 -0.00002 0.00003 -0.00001 -0.00002 0.00003 -0.00001 -0.00002 0.00003 -0.00001 -0.00002 -0.00001 0.00004 -0.00004 -0.00001 0.00004 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-0.00005 0.00007 -0.00020 0.00001 0.00017 -0.00012 0.00003 -0.00023 0.00005 -0.00007 0.00020 0.00026 0.00004 0.00010 -0.00012 -0.00026 -0.00004 -0.00010 0.00012 -0.00026 -0.00004 -0.00010 0.00012 0.00026 0.00004 0.00010 -0.00012 0.00002 -0.00016 0.00029 0.00011 -0.00002 0.00016 -0.00029 -0.00011 0.00002 -0.00016 0.00029 0.00011 -0.00002 0.00016 -0.00029 -0.00011 -0.00019 -0.00024 0.00003 -0.00002 0.00019 0.00024 -0.00003 0.00002 0.00019 0.00024 -0.00003 0.00002 -0.00019 -0.00024 0.00003 -0.00002 -0.00015 -0.00019 0.00003 -0.00001 0.00015 0.00019 -0.00003 0.00001 -0.00015 -0.00019 0.00003 -0.00001 0.00015 0.00019 -0.00003 0.00001 -0.00134 -0.00134 0.00210 -0.00054 -0.00054 0.00210 -0.00054 -0.00054 0.00008 0.00008 0.00009 0.00008 0.00008 0.00009 0.00027 0.00001 0.00028 0.00002 0.00028 0.00001 0.00028 0.00001 0.00012 0.00012 0.00012 0.00012 0.00006 0.00013 0.00006 0.00013 0.00006 0.00013 0.00006 0.00013 0.00019 -0.00003 0.00020 -0.00003 0.00019 -0.00003 0.00019 -0.00003 0.00015 0.00001 0.00015 0.00001 0.00015 0.00001 0.00015 0.00001 0.00006 0.00006 0.00006 0.00006 0.00050 -0.00031 -0.00031 -0.00031 -0.00030 0.00069 0.00050 -0.00031 -0.00031 -0.00030 -0.00030 0.00069 -0.00059 -0.00059 0.00018 0.00027 0.00039 0.00039 -0.00059 -0.00059 0.00018 0.00027 0.00039 0.00039 0.00032 -0.00030 -0.00001 0.00032 -0.00030 -0.00001 0.00032 -0.00030 -0.00001 0.00032 -0.00030 -0.00001 -0.00009 0.00011 -0.00001 -0.00009 0.00012 -0.00001 -0.00009 0.00011 -0.00001 -0.00009 0.00012 -0.00001 0.00007 0.00025 -0.00032 0.00007 0.00025 -0.00033 0.00007 0.00025 -0.00032 0.00007 0.00025 -0.00032 -0.00005 0.00009 -0.00003 -0.00005 0.00009 -0.00003 -0.00005 0.00009 -0.00003 -0.00005 0.00009 -0.00003 -0.00005 0.00006 -0.00002 -0.00005 0.00006 -0.00002 -0.00005 0.00006 -0.00002 -0.00005 0.00006 -0.00002 0.00005 0.00004 -0.00010 0.00005 0.00004 -0.00010 0.00005 0.00004 -0.00010 0.00005 0.00004 -0.00010 0.00026 -0.00027 0.00000 0.00049 -0.00003 0.00023 0.00004 -0.00049 -0.00023 -0.00138 -0.00089 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-0.00059 0.00024 0.00043 -0.00011 0.00008 -0.00024 -0.00043 0.00011 -0.00008 -0.00024 -0.00043 0.00011 -0.00008 0.00024 0.00043 -0.00011 0.00008 0.00017 0.00036 -0.00063 -0.00044 -0.00017 -0.00036 0.00063 0.00044 0.00017 0.00036 -0.00063 -0.00044 -0.00017 -0.00036 0.00063 0.00044 -0.00123 -0.00123 0.00275 -0.00063 -0.00062 0.00275 -0.00062 -0.00062 -0.00017 -0.00017 0.00015 -0.00017 -0.00017 0.00015 0.00021 -0.00002 0.00022 -0.00002 0.00022 -0.00002 0.00021 -0.00002 0.00008 0.00008 0.00008 0.00008 -0.00001 0.00007 -0.00001 0.00007 -0.00001 0.00007 -0.00001 0.00007 0.00007 -0.00008 0.00007 -0.00008 0.00007 -0.00008 0.00007 -0.00008 0.00001 -0.00003 0.00001 -0.00003 0.00001 -0.00003 0.00001 -0.00003 0.00002 0.00002 0.00002 0.00002 0.00061 -0.00038 -0.00037 -0.00016 -0.00016 0.00044 0.00061 -0.00038 -0.00038 -0.00016 -0.00016 0.00044 -0.00036 -0.00036 0.00040 0.00008 0.00014 0.00014 -0.00036 -0.00036 0.00040 0.00008 0.00014 0.00014 0.00026 -0.00018 -0.00008 0.00026 -0.00017 -0.00008 0.00026 -0.00017 -0.00008 0.00026 -0.00017 -0.00008 -0.00009 0.00009 0.00002 -0.00009 0.00009 0.00001 -0.00009 0.00009 0.00002 -0.00009 0.00009 0.00002 0.00010 0.00024 -0.00034 0.00010 0.00024 -0.00034 0.00010 0.00024 -0.00034 0.00010 0.00024 -0.00034 -0.00006 0.00013 -0.00007 -0.00006 0.00013 -0.00007 -0.00006 0.00013 -0.00007 -0.00006 0.00013 -0.00007 -0.00004 0.00012 -0.00008 -0.00004 0.00012 -0.00008 -0.00004 0.00012 -0.00008 -0.00004 0.00012 -0.00008 0.00007 0.00006 -0.00013 0.00006 0.00006 -0.00013 0.00006 0.00006 -0.00013 0.00006 0.00006 -0.00013 0.00021 -0.00023 -0.00001 0.00039 -0.00005 0.00017 0.00005 -0.00039 -0.00017 -0.00136 -0.00102 -0.00095 -0.00061 -0.00094 -0.00060 0.00137 0.00103 0.00094 0.00061 0.00094 0.00061 -0.00022 0.00022 0.00000 -0.00005 0.00039 0.00017 -0.00039 0.00005 -0.00017 -0.00137 -0.00103 -0.00094 -0.00061 -0.00094 -0.00061 0.00137 0.00103 0.00095 0.00060 0.00094 0.00060 -0.00074 -0.00003 -0.00008 0.00062 -0.00037 0.00033 0.00074 0.00003 0.00008 -0.00062 0.00037 -0.00033 0.00074 0.00003 0.00008 -0.00062 0.00037 -0.00033 -0.00074 -0.00003 -0.00008 0.00062 -0.00037 0.00033 0.00057 -0.00013 0.00026 -0.00044 0.00005 -0.00023 0.00041 0.00012 -0.00057 0.00013 -0.00026 0.00044 -0.00005 0.00023 -0.00041 -0.00012 0.00057 -0.00013 0.00026 -0.00044 0.00005 -0.00023 0.00041 0.00012 -0.00057 0.00013 -0.00026 0.00044 -0.00005 0.00023 -0.00041 -0.00012 0.00045 0.00058 -0.00026 -0.00013 -0.00045 -0.00058 0.00026 0.00013 -0.00045 -0.00058 0.00026 0.00013 0.00045 0.00058 -0.00026 -0.00013 -0.00020 0.00041 0.00009 0.00070 0.00020 -0.00041 -0.00009 -0.00070 -0.00020 0.00041 0.00009 0.00070 0.00020 -0.00041 -0.00009 -0.00070 0.00005 0.00020 -0.00008 0.00007 -0.00005 -0.00020 0.00008 -0.00007 -0.00005 -0.00020 0.00008 -0.00007 0.00005 0.00020 -0.00008 0.00007 0.00002 0.00017 -0.00060 -0.00045 -0.00002 -0.00017 0.00060 0.00045 0.00002 0.00017 -0.00060 -0.00045 -0.00002 -0.00017 0.00060 0.00045 3.92507 3.92507 3.09397 2.90773 2.90773 3.09397 2.90773 2.90773 2.87781 2.87781 2.07917 2.87781 2.87781 2.07917 2.69400 2.66309 2.69400 2.66309 2.69400 2.66309 2.69400 2.66309 2.66451 2.66451 2.66451 2.66451 2.67278 2.06586 2.67278 2.06586 2.67278 2.06586 2.67278 2.06586 2.66921 2.07195 2.66921 2.07195 2.66921 2.07195 2.66921 2.07195 2.66707 2.07008 2.66707 2.07008 2.66707 2.07008 2.66707 2.07008 2.06986 2.06986 2.06986 2.06986 1.83082 1.91819 1.91819 1.94887 1.94887 1.89820 1.83082 1.91819 1.91819 1.94887 1.94887 1.89820 1.95986 1.95986 1.84787 1.88812 1.90340 1.90340 1.95986 1.95986 1.84787 1.88812 1.90340 1.90340 2.00422 2.19941 2.07937 2.00422 2.19941 2.07937 2.00422 2.19941 2.07937 2.00422 2.19941 2.07937 2.06801 2.11959 2.09522 2.06801 2.11959 2.09522 2.06801 2.11959 2.09522 2.06801 2.11959 2.09522 2.10432 2.08903 2.08975 2.10432 2.08903 2.08975 2.10432 2.08903 2.08975 2.10432 2.08903 2.08975 2.10419 2.08127 2.09772 2.10419 2.08127 2.09772 2.10419 2.08127 2.09772 2.10419 2.08127 2.09772 2.09876 2.08651 2.09791 2.09876 2.08651 2.09791 2.09876 2.08651 2.09791 2.09876 2.08651 2.09791 2.08442 2.09737 2.10138 2.08442 2.09737 2.10138 2.08442 2.09737 2.10138 2.08442 2.09737 2.10138 2.07540 -2.07540 0.00000 -0.00146 2.13093 -2.07685 -2.13093 0.00146 2.07685 2.93861 -0.22357 -1.32037 1.80063 0.83801 -2.32418 -2.93861 0.22358 1.32037 -1.80063 -0.83801 2.32418 -2.07540 2.07540 0.00000 2.13093 -0.00146 -2.07685 0.00146 -2.13093 2.07685 2.93861 -0.22357 -1.32037 1.80063 0.83801 -2.32418 -2.93861 0.22357 1.32037 -1.80063 -0.83801 2.32418 1.41406 -1.75630 -0.75856 2.35426 -2.82664 0.28619 -1.41406 1.75630 0.75856 -2.35426 2.82664 -0.28619 -1.41406 1.75630 0.75856 -2.35426 2.82664 -0.28619 1.41406 -1.75630 -0.75856 2.35426 -2.82664 0.28619 -0.03245 3.13750 3.12821 0.01497 -3.13296 0.02292 -0.01276 -3.14006 0.03245 -3.13750 -3.12821 -0.01497 3.13296 -0.02292 0.01276 3.14006 -0.03245 3.13750 3.12821 0.01497 -3.13296 0.02292 -0.01276 -3.14006 0.03245 -3.13750 -3.12821 -0.01497 3.13296 -0.02292 0.01276 3.14006 3.12050 -0.02302 0.00812 -3.13540 -3.12050 0.02302 -0.00812 3.13540 -3.12050 0.02302 -0.00812 3.13540 3.12050 -0.02302 0.00812 -3.13540 0.00363 -3.13229 3.13093 -0.00499 -0.00363 3.13229 -3.13093 0.00499 0.00363 -3.13229 3.13093 -0.00499 -0.00363 3.13229 -3.13093 0.00499 0.00113 -3.13751 -3.13852 0.00602 -0.00113 3.13751 3.13852 -0.00602 -0.00113 3.13751 3.13852 -0.00602 0.00113 -3.13751 -3.13852 0.00602 0.00342 -3.13522 3.13931 0.00067 -0.00342 3.13522 -3.13931 -0.00067 0.00342 -3.13522 3.13931 0.00067 -0.00342 3.13522 -3.13931 -0.00067 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000549 0.000058 0.004541 0.000738 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.738836e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 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 R53 R54 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 12 13 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 28 29 30 3 4 5 7 8 6 9 10 13 14 31 11 12 32 12 15 11 16 13 17 14 18 19 20 21 22 23 33 24 34 25 35 26 36 28 37 27 38 29 39 30 40 27 41 28 42 29 43 30 44 45 46 47 48 2.0777 2.0777 1.6358 1.539 1.539 1.6358 1.539 1.539 1.523 1.523 1.1002 1.523 1.523 1.1002 1.4255 1.4093 1.4255 1.4093 1.4255 1.4093 1.4255 1.4093 1.41 1.41 1.41 1.41 1.4144 1.0932 1.4144 1.0932 1.4144 1.0932 1.4144 1.0932 1.4124 1.0965 1.4124 1.0965 1.4124 1.0965 1.4124 1.0965 1.4113 1.0955 1.4113 1.0955 1.4113 1.0955 1.4113 1.0955 1.0953 1.0953 1.0953 1.0953 -DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0005|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0005|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A88 A89 A90 A91 A92 A93 A94 A95 A96 1 1 1 5 5 7 2 2 2 6 6 9 3 3 3 13 13 14 4 4 4 11 11 12 3 3 12 3 3 11 4 4 13 4 4 14 6 6 8 6 6 7 5 5 9 5 5 10 7 7 23 8 8 24 9 9 25 10 10 26 11 11 28 12 12 27 13 13 29 14 14 30 15 15 27 16 16 28 17 17 29 18 18 30 20 20 23 19 19 24 21 21 25 22 22 26 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 5 7 8 7 8 8 6 9 10 9 10 10 13 14 31 14 31 31 11 12 32 12 32 32 12 15 15 11 16 16 13 17 17 14 18 18 8 19 19 7 20 20 9 21 21 10 22 22 23 33 33 24 34 34 25 35 35 26 36 36 28 37 37 27 38 38 29 39 39 30 40 40 27 41 41 28 42 42 29 43 43 30 44 44 23 45 45 24 46 46 25 47 47 26 48 48 104.8635 109.9262 109.9259 111.671 111.6709 108.7338 104.8635 109.926 109.9261 111.6709 111.6709 108.7338 112.3127 112.3127 105.8524 108.1768 109.0487 109.0486 112.3127 112.3127 105.8524 108.1768 109.0486 109.0486 114.8188 126.027 119.1436 114.8188 126.0269 119.1437 114.8188 126.027 119.1437 114.8188 126.027 119.1437 118.4936 121.4384 120.0464 118.4937 121.4384 120.0464 118.4936 121.4384 120.0464 118.4936 121.4384 120.0464 120.5626 119.6785 119.7536 120.5626 119.6785 119.7537 120.5626 119.6785 119.7536 120.5626 119.6785 119.7536 120.5646 119.2407 120.1946 120.5646 119.2407 120.1946 120.5646 119.2407 120.1946 120.5646 119.2407 120.1946 120.2524 119.5411 120.2059 120.2524 119.5411 120.2059 120.2524 119.5411 120.2059 120.2524 119.5411 120.2059 119.4249 120.1671 120.4078 119.4249 120.1671 120.4078 119.4249 120.1671 120.4078 119.4249 120.1671 120.4078 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 1 1 1 7 7 7 8 8 8 1 1 5 5 8 8 1 1 5 5 7 7 2 2 2 9 9 9 10 10 10 2 2 6 6 10 10 2 2 6 6 9 9 3 3 14 14 31 31 3 3 13 13 31 31 4 4 12 12 32 32 4 4 11 11 32 32 3 3 15 15 3 3 12 12 3 3 16 16 3 3 11 11 4 4 17 17 4 4 13 13 4 4 18 18 4 4 14 14 6 6 8 8 6 6 7 7 5 5 9 9 5 5 10 10 7 7 33 33 8 8 34 34 9 9 35 35 10 10 36 36 11 11 37 37 12 12 38 38 13 13 39 39 14 14 40 40 15 15 41 41 16 16 42 42 17 17 43 43 18 18 44 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 15 15 15 15 11 11 11 11 16 16 16 16 13 13 13 13 17 17 17 17 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 28 28 28 28 27 27 27 27 29 29 29 29 30 30 30 30 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 13 14 31 13 14 31 13 14 31 12 15 12 15 12 15 11 16 11 16 11 16 11 12 32 11 12 32 11 12 32 13 17 13 17 13 17 14 18 14 18 14 18 9 21 9 21 9 21 10 22 10 22 10 22 8 19 8 19 8 19 7 20 7 20 7 20 6 20 6 20 23 33 23 33 6 19 6 19 24 34 24 34 5 21 5 21 25 35 25 35 5 22 5 22 26 36 26 36 28 37 28 37 27 38 27 38 29 39 29 39 30 40 30 40 27 41 27 41 28 42 28 42 29 43 29 43 30 44 30 44 24 46 24 46 23 45 23 45 25 47 25 47 26 48 26 48 20 45 20 45 19 46 19 46 21 47 21 47 22 48 22 118.8992 -118.8987 0.0002 -0.1058 122.0963 -119.0047 -122.0963 0.1057 119.0047 168.448 -12.7512 -75.5977 103.2031 48.0683 -133.1309 -168.4482 12.7509 75.5978 -103.2031 -48.0683 133.1309 -118.899 118.8989 -0.0001 122.0963 -0.1058 -119.0047 0.1057 -122.0963 119.0047 168.4481 -12.751 -75.5978 103.2031 48.0683 -133.1309 -168.4481 12.7511 75.5977 -103.2031 -48.0683 133.1309 81.0617 -100.6268 -43.4578 134.8536 -161.933 16.3784 -81.0618 100.6268 43.4578 -134.8537 161.933 -16.3784 -81.0617 100.6268 43.4578 -134.8536 161.9331 -16.3784 81.0618 -100.6268 -43.4578 134.8537 -161.933 16.3784 -1.8918 179.7725 179.2186 0.883 -179.5081 1.3268 -0.7543 -179.9194 1.8917 -179.7726 -179.2186 -0.883 179.5082 -1.3268 0.7543 179.9194 -1.8917 179.7726 179.2186 0.883 -179.5082 1.3268 -0.7543 -179.9194 1.8918 -179.7725 -179.2186 -0.8829 179.5081 -1.3268 0.7543 179.9194 178.7657 -1.352 0.4801 -179.6376 -178.7657 1.352 -0.4801 179.6376 -178.7657 1.352 -0.4801 179.6376 178.7657 -1.352 0.4801 -179.6376 0.2197 -179.4907 179.3841 -0.3263 -0.2197 179.4907 -179.3841 0.3263 0.2197 -179.4907 179.3841 -0.3263 -0.2197 179.4907 -179.3841 0.3263 0.0616 -179.7777 -179.8196 0.3411 -0.0617 179.7777 179.8195 -0.3411 -0.0616 179.7777 179.8195 -0.3411 0.0617 -179.7777 -179.8195 0.3411 0.1946 -179.6443 179.9031 0.0641 -0.1946 179.6443 -179.9031 -0.0641 0.1946 -179.6443 179.9031 0.0641 -0.1946 179.6443 -179.9031 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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5.010690 2.822832 4.423388 6.058464 1.414377 5.920185 4.967364 7.597555 6.186653 2.438359 4.531455 7.270706 0.000000 4.594636 6.552795 3.907317 5.203375 4.813691 4.345426 4.836707 2.452243 6.256597 4.665273 2.822832 5.010689 6.058462 4.423385 5.920185 1.414377 7.597554 4.967364 2.438360 6.186654 7.270704 4.531450 6.947240 0.000000 6.552798 4.594642 5.203375 3.907318 4.345426 4.813693 4.665274 6.256597 2.452243 4.836707 6.058463 4.423387 2.822832 5.010690 4.967365 7.597554 1.414377 5.920185 7.270705 4.531453 2.438360 6.186654 5.061829 8.595710 0.000000 6.552790 4.594646 5.203375 3.907318 4.345426 4.813692 6.256598 4.665272 4.836708 2.452243 4.423385 6.058463 5.010690 2.822832 7.597556 4.967363 5.920185 1.414377 4.531452 7.270704 6.186653 2.438360 8.595711 5.061827 6.947240 0.000000 5.543334 5.742125 4.376284 4.779230 5.180374 3.856002 2.842016 5.034125 4.412114 6.060702 4.799343 2.451194 4.614144 6.189964 2.450255 6.231647 4.532166 7.305491 5.840410 1.412446 4.934473 7.514279 1.411347 7.066612 4.857972 8.458427 0.000000 5.543322 5.742129 4.376282 4.779230 5.180371 3.856002 5.034124 2.842015 6.060702 4.412114 2.451194 4.799343 6.189963 4.614141 6.231647 2.450255 7.305491 4.532165 1.412446 5.840410 7.514278 4.934469 7.066612 1.411347 8.458427 4.857970 6.901317 0.000000 5.742132 5.543327 4.779230 4.376283 3.856002 5.180373 4.412115 6.060701 2.842016 5.034124 6.189964 4.614144 2.451194 4.799343 4.532167 7.305490 2.450255 6.231647 7.514279 4.934473 1.412446 5.840410 4.857973 8.458426 1.411347 7.066612 5.055628 8.554971 0.000000 5.742122 5.543330 4.779230 4.376283 3.856002 5.180372 6.060702 4.412112 5.034125 2.842016 4.614141 6.189964 4.799343 2.451194 7.305492 4.532163 6.231647 2.450255 4.934469 7.514279 5.840410 1.412446 8.458428 4.857969 7.066612 1.411347 8.554972 5.055624 6.901317 0.000000 2.645685 5.872905 2.206673 3.861819 1.100168 4.276073 3.302558 3.302556 3.419420 3.419420 4.182186 4.182187 2.150227 2.150227 4.025458 4.025454 4.578188 4.578188 5.410218 5.410220 2.641795 2.641794 5.294166 5.294162 4.826890 4.826890 5.885229 5.885226 4.042497 4.042497 0.000000 5.872905 2.645685 3.861819 2.206673 4.276073 1.100168 3.419420 3.419420 3.302557 3.302557 2.150227 2.150227 4.182187 4.182186 4.578188 4.578188 4.025456 4.025456 2.641795 2.641794 5.410220 5.410218 4.826890 4.826890 5.294165 5.294164 4.042497 4.042498 5.885229 5.885227 5.363567 0.000000 2.668145 7.195223 2.871029 5.379571 3.845078 4.702138 2.169464 4.088742 4.825045 5.940732 4.863739 3.436816 3.982179 5.263269 1.093165 4.902456 5.525356 7.305385 6.134973 3.910977 4.001401 6.193009 2.174877 6.171281 5.535510 7.999782 3.437847 6.704695 4.839866 7.520536 3.935091 5.539175 0.000000 2.668126 7.195225 2.871026 5.379570 3.845074 4.702137 4.088740 2.169464 5.940729 4.825044 3.436817 4.863739 5.263266 3.982176 4.902456 1.093165 7.305382 5.525356 3.910978 6.134973 6.193005 4.001396 6.171282 2.174877 7.999779 5.535509 6.704695 3.437848 7.520532 4.839863 3.935086 5.539175 4.801133 0.000000 7.195227 2.668134 5.379571 2.871028 4.702138 3.845076 4.825044 5.940730 2.169464 4.088741 5.263268 3.982178 3.436817 4.863739 5.525356 7.305383 1.093165 4.902456 6.193007 4.001398 3.910978 6.134973 5.535509 7.999780 2.174877 6.171282 4.839864 7.520534 3.437847 6.704696 5.539175 3.935089 6.365221 7.972885 0.000000 7.195221 2.668138 5.379571 2.871028 4.702138 3.845076 5.940731 4.825044 4.088741 2.169464 3.982177 5.263268 4.863739 3.436816 7.305384 5.525356 4.902456 1.093165 4.001399 6.193007 6.134972 3.910977 7.999781 5.535510 6.171281 2.174877 7.520534 4.839865 6.704695 3.437847 5.539175 3.935088 7.972888 6.365221 4.801134 0.000000 6.404470 4.005543 4.666553 3.684739 5.238411 2.761375 4.833562 3.445423 5.128289 3.847982 2.168079 4.004146 5.743219 4.653165 6.097052 3.914275 6.116660 3.944747 1.096469 4.751766 7.114652 5.407515 6.611669 3.435164 7.422781 4.814960 6.038038 2.180609 7.860892 5.485502 6.209791 2.403604 6.865081 5.007413 6.055095 3.822174 0.000000 6.404477 4.005538 4.666554 3.684738 5.238411 2.761374 3.445423 4.833562 3.847981 5.128288 4.004146 2.168079 4.653165 5.743218 3.914275 6.097052 3.944747 6.116659 4.751766 1.096469 5.407517 7.114651 3.435164 6.611669 4.814961 7.422779 2.180608 6.038039 5.485505 7.860890 6.209791 2.403604 5.007412 6.865081 3.822173 6.055094 4.593740 0.000000 4.005546 6.404472 3.684739 4.666553 2.761375 5.238411 3.847984 5.128288 3.445423 4.833562 5.743219 4.653166 2.168079 4.004145 3.944750 6.116658 3.914275 6.097052 7.114652 5.407518 1.096469 4.751766 4.814964 7.422779 3.435164 6.611668 5.485506 7.860890 2.180608 6.038038 2.403604 6.209792 3.822177 6.055093 5.007413 6.865081 7.740142 6.229555 0.000000 4.005535 6.404474 3.684738 4.666553 2.761375 5.238410 5.128289 3.847980 4.833562 3.445423 4.653164 5.743219 4.004146 2.168079 6.116661 3.944744 6.097052 3.914275 5.407514 7.114652 4.751766 1.096469 7.422781 4.814957 6.611669 3.435164 7.860892 5.485501 6.038039 2.180608 2.403604 6.209790 6.055097 3.822170 6.865082 5.007413 6.229552 7.740141 4.593740 0.000000 5.130704 7.589598 4.797548 6.261149 5.685846 5.440747 3.439236 5.790857 5.612549 7.294270 6.062729 3.918259 5.271896 7.014044 2.174472 6.782415 5.796408 8.652813 7.222907 3.434465 5.149232 8.178595 1.095455 7.840642 5.682146 9.620937 2.178899 8.038956 5.365473 9.416236 6.029037 5.903726 2.497005 6.920306 6.380606 9.075668 7.664392 4.345882 5.294463 8.239389 0.000000 5.130687 7.589601 4.797545 6.261149 5.685843 5.440747 5.790855 3.439235 7.294269 5.612548 3.918260 6.062728 7.014042 5.271893 6.782415 2.174472 8.652812 5.796408 3.434465 7.222907 8.178592 5.149226 7.840642 1.095455 9.620936 5.682144 8.038956 2.178899 9.416234 5.365468 6.029033 5.903726 6.920305 2.497005 9.075667 6.380607 4.345883 7.664392 8.239386 5.294456 8.676201 0.000000 7.589604 5.130693 6.261149 4.797546 5.440747 5.685845 5.612549 7.294269 3.439236 5.790855 7.014043 5.271895 3.918260 6.062729 5.796409 8.652812 2.174472 6.782415 8.178594 5.149230 3.434465 7.222907 5.682146 9.620936 1.095455 7.840642 5.365471 9.416235 2.178899 8.038956 5.903726 6.029035 6.380607 9.075666 2.497005 6.920305 8.239389 5.294460 4.345883 7.664393 6.193722 10.660142 0.000000 7.589595 5.130697 6.261149 4.797547 5.440747 5.685845 7.294270 5.612548 5.790856 3.439236 5.271894 7.014043 6.062729 3.918260 8.652814 5.796407 6.782415 2.174472 5.149228 8.178593 7.222906 3.434465 9.620937 5.682144 7.840642 1.095455 9.416235 5.365469 8.038956 2.178899 5.903726 6.029034 9.075669 6.380607 6.920306 2.497005 5.294459 8.239387 7.664392 4.345883 10.660143 6.193720 8.676201 0.000000 6.592700 6.310034 5.471058 5.624952 6.233185 4.736253 3.937313 6.082072 5.234236 6.991881 5.748216 3.442608 5.555330 7.214715 3.444804 7.261394 5.121111 8.190661 6.687430 2.179358 5.772119 8.560926 2.180941 8.026889 5.355896 9.400002 1.095316 7.776869 5.682211 9.569090 6.936966 4.736653 4.344614 7.753437 5.276466 8.311511 6.766131 2.514331 6.351994 8.933447 2.516876 8.992235 5.668551 10.327540 0.000000 6.592687 6.310039 5.471056 5.624953 6.233183 4.736253 6.082071 3.937312 6.991881 5.234236 3.442608 5.748216 7.214715 5.555328 7.261393 3.444804 8.190661 5.121111 2.179358 6.687430 8.560925 5.772115 8.026888 2.180941 9.400003 5.355894 7.776869 1.095316 9.569090 5.682207 6.936963 4.736654 7.753436 4.344614 8.311512 5.276468 2.514331 6.766132 8.933446 6.351988 8.992235 2.516876 10.327540 5.668549 8.589662 0.000000 6.310042 6.592692 5.624953 5.471057 4.736253 6.233185 5.234238 6.991880 3.937312 6.082071 7.214715 5.555330 3.442608 5.748216 5.121113 8.190660 3.444804 7.261393 8.560926 5.772119 2.179358 6.687430 5.355897 9.400002 2.180941 8.026888 5.682212 9.569090 1.095316 7.776869 4.736653 6.936965 5.276469 8.311509 4.344614 7.753436 8.933447 6.351992 2.514331 6.766132 5.668553 10.327539 2.516876 8.992235 6.210041 10.599380 0.000000 6.310031 6.592695 5.624952 5.471057 4.736253 6.233184 6.991881 5.234234 6.082072 3.937312 5.555328 7.214715 5.748216 3.442608 8.190662 5.121109 7.261394 3.444804 5.772115 8.560926 6.687430 2.179358 9.400003 5.355892 8.026889 2.180941 9.569090 5.682207 7.776869 1.095316 4.736653 6.936963 8.311513 5.276465 7.753438 4.344614 6.351989 8.933445 6.766131 2.514331 10.327541 5.668547 8.992236 2.516876 10.599380 6.210035 8.589662 0.000000 0.1618785 0.1320860 0.1063031 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= 328 330 330 330 330 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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= 23005 NPrTT= 117057 LenC2= 20962 LenP2D= 67179. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 338 RedAO= T EigKep= 1.87D-04 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 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= 323 323 324 325 326 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1102.68601877416 -1102.80385347848 -0.117834704311 -1103.03421534351 -0.230361865034 -1103.01099600355 0.023219339955 -1103.05020544352 -0.039209439969 -1103.05415675837 -0.003951314851 -1103.05425823619 -0.000101477817 -1103.05426688492 -0.000008648731 -1103.05426797900 -0.000001094082 -1103.05426806998 -0.000000090972 -1103.05426808456 -0.000000014580 -1103.05426808484 -0.000000000286 -1103.05426808489 -0.000000000047 -1103.05426808496 -0.000000000075 -1103.05426808 14 1.080804223186e+03 -8.223593464773e+03 3.203089085320e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 365434 IEndB= 365434 NGot= 939524096 MDV= 939289885 LenX= 939289885 LenY= 939175200 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. 4.23976726e-06 -5.29043755e-07 1.08954867e-06 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 35 35 6 6 6 6 6 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 0.000001670 -0.005510772 0.015494135 -0.000000572 0.005510607 -0.015493788 0.000000271 -0.010437355 -0.002046466 -0.000000564 0.010437380 0.002046415 0.000000527 0.021807559 0.010731001 0.000000642 -0.021807673 -0.010731148 0.000353280 -0.002662013 -0.001651689 -0.000352068 -0.002661931 -0.001652479 0.000353095 0.002662586 0.001651023 -0.000351770 0.002661465 0.001652207 0.006243071 0.001082718 -0.002108105 -0.006245089 0.001083056 -0.002106434 -0.006242927 -0.001082581 0.002108876 0.006244161 -0.001082627 0.002106704 0.005799343 -0.002702496 0.006917701 -0.005801434 -0.002703616 0.006918454 0.005799209 0.002702548 -0.006917666 -0.005800990 0.002703429 -0.006917630 -0.002689327 -0.001316306 -0.003137910 0.002690395 -0.001316408 -0.003139041 0.002688660 0.001315810 0.003137920 -0.002691208 0.001316897 0.003138497 0.006468283 -0.003431266 0.006142820 -0.006468472 -0.003431574 0.006143451 0.006469083 0.003431479 -0.006141455 -0.006468658 0.003431566 -0.006144942 0.007465567 -0.002187340 -0.009309343 -0.007465956 -0.002187349 -0.009310030 0.007465726 0.002187644 0.009308104 -0.007464346 0.002186551 0.009311170 -0.000000068 -0.004697633 -0.012062473 -0.000000070 0.004697549 0.012062362 -0.003123557 0.000123015 0.001077575 0.003123006 0.000123176 0.001076580 -0.003123096 -0.000123104 -0.001077305 0.003123425 -0.000123164 -0.001077180 0.001455850 0.001154031 -0.004419873 -0.001456083 0.001154058 -0.004419673 -0.001455858 -0.001153967 0.004419768 0.001456175 -0.001154042 0.004419579 0.003545890 -0.001908336 0.001813978 -0.003545396 -0.001908158 0.001813903 0.003545627 0.001908350 -0.001814179 -0.003545458 0.001908152 -0.001813612 0.003710536 -0.001503780 -0.002443930 -0.003710373 -0.001503773 -0.002443715 0.003710607 0.001503800 0.002444006 -0.003710760 0.001503837 0.002443837 0.021807673 0.005393032 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1103.06741346878 -1103.06748604341 -0.000072574628 -1103.06747535804 0.000010685369 -1103.06748723657 -0.000011878538 -1103.06748760655 -0.000000369975 -1103.06748762677 -0.000000020224 -1103.06748762862 -0.000000001850 -1103.06748762887 -0.000000000244 -1103.06748762896 -0.000000000098 -1103.06748763 9 1.079540103126e+03 -8.135529428488e+03 3.159782325285e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 365434 IEndB= 365434 NGot= 939524096 MDV= 939289885 LenX= 939289885 LenY= 939175200 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. (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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22.602904 22.659068 22.664443 22.679840 22.681924 22.684879 22.694037 22.717296 22.720130 22.731966 22.741550 22.761532 22.775091 22.784502 22.792758 22.831484 22.874040 15.959524 15.960391 15.954931 15.955187 15.952049 15.952040 15.952655 15.954423 15.952223 15.952198 15.952665 15.954035 15.954502 15.955162 15.955325 15.955829 15.954161 15.954236 15.954359 15.954423 15.955094 15.955456 15.955568 15.955672 15.953433 15.953666 15.953985 15.954176 1.310729 1.437517 1.481871 1.514432 1.107863 1.250075 0.982393 1.491036 1.061404 1.460230 1.596639 1.626084 1.634340 1.706336 1.578664 1.575957 1.549577 1.519854 1.473530 1.315157 1.499163 1.540221 1.527371 1.304222 1.521329 1.568729 0.993772 1.048175 1.061321 1.106402 1.164895 1.410268 1.279617 1.307713 1.137519 1.348293 1.413912 1.412718 1.250636 1.276571 1.186763 1.187596 1.128575 1.260019 1.280004 1.430779 1.266614 1.306852 1.008613 1.345745 1.027683 1.261618 1.055155 1.437676 1.348470 1.070334 1.334316 1.407392 1.303497 1.602523 0.818475 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57.403038 57.407634 57.407849 57.410748 57.403102 57.410378 57.402693 57.407396 57.403597 57.404287 57.405555 57.399272 57.418064 57.404418 57.397729 57.401412 57.402241 57.392979 57.394434 57.404610 57.397823 57.393879 57.376309 57.383139 57.373177 57.415440 57.408022 1.079540103126D+03 PT8041.800S Fri Feb 2 16:29:07 2018 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 Br Br C C C C C 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 0.035732 0.035731 -0.750137 -0.750136 -0.736552 -0.736552 0.541267 0.541266 0.541265 0.541267 0.461170 0.461172 0.461168 0.461174 -0.399898 -0.399891 -0.399893 -0.399897 -0.499625 -0.499626 -0.499623 -0.499627 -0.253902 -0.253906 -0.253904 -0.253903 -0.244558 -0.244557 -0.244558 -0.244558 0.318428 0.318427 0.245050 0.245047 0.245049 0.245049 0.255207 0.255207 0.255207 0.255207 0.230609 0.230609 0.230609 0.230609 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1.17515 -1.20061 -0.12149 -0.02553 -0.14797 -0.02834 0.04458 0.03446 -0.04209 -0.05845 -0.04222 -0.06717 -0.02904 -0.03161 0.04697 -0.02471 -0.02901 0.00553 -0.00309 -0.05572 -0.04261 -0.02918 -0.03346 0.04093 0.06450 -0.04276 0.07377 -0.04522 -0.02197 0.03124 -0.02707 0.00289 -0.01721 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.21372 0.74999 1.35446 1.30694 0.98248 0.56432 0.50498 0.24584 0.03125 0.03230 0.01421 1.21372 0.74999 1.35446 1.30694 0.98248 0.56432 0.50498 0.24584 0.03125 0.03230 0.01421 1.17469 0.81348 0.71479 0.95685 0.90775 0.83339 0.70222 0.19104 0.17712 0.21214 1.17469 0.81348 0.71479 0.95685 0.90775 0.83339 0.70222 0.19104 0.17712 0.21214 1.17431 0.81372 0.71362 0.74925 0.88138 0.80613 0.94090 0.20190 0.09375 0.28454 1.17431 0.81372 0.71362 0.74925 0.88138 0.80613 0.94090 0.20190 0.09375 0.28454 1.17435 0.81372 0.75238 0.40657 0.87809 0.81817 0.89985 -0.10300 0.12831 -0.26328 1.17435 0.81372 0.75238 0.40657 0.87809 0.81817 0.89985 -0.10300 0.12830 -0.26328 1.17435 0.81372 0.75238 0.40657 0.87809 0.81817 0.89985 -0.10300 0.12830 -0.26328 1.17435 0.81372 0.75238 0.40657 0.87809 0.81817 0.89985 -0.10300 0.12831 -0.26328 1.17435 0.81374 0.75112 0.43412 0.88571 0.80396 0.90624 -0.03477 0.15342 -0.31963 1.17435 0.81374 0.75112 0.43412 0.88571 0.80396 0.90624 -0.03477 0.15342 -0.31963 1.17435 0.81374 0.75112 0.43412 0.88571 0.80396 0.90624 -0.03477 0.15342 -0.31963 1.17435 0.81374 0.75112 0.43412 0.88571 0.80396 0.90624 -0.03477 0.15342 -0.31964 1.17437 0.81395 0.75283 0.57301 0.88047 0.79052 0.94959 0.06243 0.20665 0.18443 1.17437 0.81395 0.75283 0.57301 0.88047 0.79052 0.94959 0.06243 0.20665 0.18443 1.17437 0.81395 0.75283 0.57301 0.88047 0.79052 0.94959 0.06243 0.20665 0.18443 1.17437 0.81395 0.75283 0.57301 0.88047 0.79052 0.94959 0.06243 0.20665 0.18443 1.17437 0.81397 0.75118 0.58580 0.88824 0.79738 0.93529 0.10281 0.21676 0.21093 1.17437 0.81397 0.75118 0.58580 0.88824 0.79738 0.93529 0.10280 0.21677 0.21093 1.17437 0.81397 0.75118 0.58580 0.88824 0.79738 0.93529 0.10281 0.21676 0.21093 1.17437 0.81397 0.75118 0.58580 0.88824 0.79738 0.93529 0.10280 0.21677 0.21093 1.17441 0.81412 0.75501 0.54004 0.90033 0.79276 0.91349 0.13832 0.22505 -0.00442 1.17441 0.81412 0.75501 0.54004 0.90033 0.79276 0.91349 0.13832 0.22505 -0.00442 1.17441 0.81412 0.75501 0.54004 0.90033 0.79276 0.91349 0.13832 0.22505 -0.00442 1.17441 0.81412 0.75501 0.54004 0.90033 0.79276 0.91349 0.13832 0.22505 -0.00442 1.17441 0.81413 0.75465 0.53894 0.89984 0.78743 0.91939 0.13355 0.20126 0.01840 1.17441 0.81413 0.75465 0.53894 0.89984 0.78743 0.91939 0.13355 0.20126 0.01840 1.17441 0.81413 0.75465 0.53894 0.89984 0.78743 0.91939 0.13355 0.20126 0.01840 1.17441 0.81413 0.75465 0.53894 0.89984 0.78743 0.91939 0.13355 0.20126 0.01840 0.51299 0.18172 0.51299 0.18172 0.51218 0.24389 0.51218 0.24390 0.51218 0.24389 0.51218 0.24389 0.51602 0.23604 0.51602 0.23604 0.51602 0.23604 0.51602 0.23604 0.51578 0.25590 0.51578 0.25590 0.51578 0.25590 0.51578 0.25590 0.51582 0.25580 0.51582 0.25580 0.51582 0.25580 0.51582 0.25580 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 Br Br C C C C C 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 -0.000484 -0.000484 -0.683474 -0.683474 -0.659491 -0.659491 0.494850 0.494849 0.494849 0.494850 0.431735 0.431735 0.431735 0.431736 -0.388253 -0.388249 -0.388250 -0.388251 -0.476730 -0.476730 -0.476730 -0.476730 -0.249095 -0.249096 -0.249096 -0.249096 -0.241991 -0.241991 -0.241991 -0.241991 0.305293 0.305293 0.243927 0.243926 0.243926 0.243927 0.247938 0.247938 0.247938 0.247938 0.228313 0.228313 0.228313 0.228313 0.228383 0.228383 0.228383 0.228383 0.00000 1.64338449e-06 7.58170845e-09 -2.98395024e-08 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.0000 0.0000 0.0000 -167.4914 -197.0149 -183.2692 0.0002 -0.0002 5.1895 15.1004 -14.4231 -0.6773 0.0002 -0.0002 5.1895 -0.0092 -0.0098 -0.0057 -0.0036 -0.0028 -0.0017 -0.0034 -0.0029 -0.0019 0.0001 -5200.5590 -4359.1138 -3339.0933 -0.0053 0.0072 0.0039 326.3027 0.0054 412.1113 -1355.2160 -1387.7839 -1235.3576 141.8645 0.0013 0.0000 0 -1103.0674876 8.693E-9 1.011E-4 11.226764,-10.7231866,-0.5035774,0.0001682,-0.0001316,3.8582799 C01 [X(C28H18Br2)] 0.0000016 0. 0. @ 0.000000677 -0.000015768 -0.000224792 -0.000000141 0.000015769 0.000224790 0.000000058 -0.000574426 0.000045909 0.000000005 0.000574427 -0.000045908 0.000000093 0.000352629 0.000032395 -0.000000070 -0.000352633 -0.000032388 -0.000137718 0.000065509 0.000097019 0.000137649 0.000065302 0.000096827 -0.000137687 -0.000065404 -0.000096875 0.000137665 -0.000065404 -0.000096948 -0.000061375 -0.000115984 -0.000052367 0.000061242 -0.000115941 -0.000052335 0.000061305 0.000115948 0.000052328 -0.000061299 0.000115970 0.000052349 -0.000155206 0.000047175 -0.000019724 0.000154821 0.000047040 -0.000019912 -0.000154954 -0.000047091 0.000019830 0.000155069 -0.000047121 0.000019786 0.000070982 0.000039172 -0.000066295 -0.000071032 0.000039208 -0.000066285 -0.000070990 -0.000039191 0.000066285 0.000071031 -0.000039188 0.000066300 0.000068394 0.000010020 0.000061331 -0.000068417 0.000010065 0.000061235 0.000068392 -0.000010047 -0.000061290 -0.000068396 -0.000010045 -0.000061267 0.000038237 -0.000007368 0.000024747 -0.000038195 -0.000007394 0.000024776 0.000038217 0.000007382 -0.000024750 -0.000038240 0.000007385 -0.000024778 0.000000041 0.000092417 0.000024233 -0.000000003 -0.000092415 -0.000024233 0.000066700 -0.000019530 0.000036905 -0.000066844 -0.000019497 0.000036578 0.000066789 0.000019508 -0.000036704 -0.000066755 0.000019520 -0.000036775 -0.000015445 -0.000024862 0.000024583 0.000015426 -0.000024851 0.000024592 0.000015436 0.000024859 -0.000024583 -0.000015439 0.000024851 -0.000024591 -0.000014363 -0.000013798 -0.000000235 0.000014344 -0.000013802 -0.000000267 -0.000014349 0.000013800 0.000000257 0.000014352 0.000013800 0.000000243 0.000006862 -0.000016126 0.000006417 -0.000006875 -0.000016119 0.000006398 0.000006867 0.000016123 -0.000006405 -0.000006862 0.000016123 -0.000006407 496.1075999999996 AuxInfo=1/0/N:27,28,29,30,23,24,25,26,20,19,21,22,15,16,17,18,12,11,13,14,7,8,9,10,6,5,3,4,1,2/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:48BrBrCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s3;s3;s4;s4;s6s8;s6s7;s5s9;s5s10;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s20s23;s19s24;s21s25;s22s26;s5;s6;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000249980 EM64L-G09RevD.01 2-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C28H18Br2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 496.1075999999996 0 1 AuxInfo=1/0/N:27,28,29,30,23,24,25,26,20,19,21,22,15,16,17,18,12,11,13,14,7,8,9,10,6,5,3,4,1,2/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:48BrBrCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s3;s3;s4;s4;s6s8;s6s7;s5s9;s5s10;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s20s23;s19s24;s21s25;s22s26;s5;s6;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25131.inp" -scrdir="/scratch/" chk=000249980-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 000249980 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 79 79 12 12 12 12 12 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 78.9183361 78.9183361 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 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 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 0 0 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 (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| 0.000697 0.000136 0.014883 0.005054 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.006250e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2793.1395617768 338 782 338 100 100 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 48 48 48 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 0 496.1075999999996 AuxInfo=1/0/N:27,28,29,30,23,24,25,26,20,19,21,22,15,16,17,18,12,11,13,14,7,8,9,10,6,5,3,4,1,2/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:48BrBrCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s3;s3;s4;s4;s6s8;s6s7;s5s9;s5s10;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s20s23;s19s24;s21s25;s22s26;s5;s6;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.362981 0.000000 2.077712 5.309329 0.000000 5.309330 2.077712 3.286069 0.000000 2.955739 4.845781 1.635800 2.799023 0.000000 4.845781 2.955739 2.799023 1.635800 3.197264 0.000000 2.977435 5.143640 1.539037 3.353489 2.627513 2.534329 0.000000 2.977429 5.143640 1.539036 3.353488 2.627511 2.534328 2.501749 0.000000 5.143642 2.977431 3.353488 1.539036 2.534328 2.627511 3.189364 4.053489 0.000000 5.143639 2.977433 3.353488 1.539036 2.534328 2.627512 4.053491 3.189363 2.501748 0.000000 4.305625 4.037147 2.498483 2.624298 3.243772 1.522966 2.864221 1.425490 3.730094 2.782422 0.000000 4.305630 4.037145 2.498484 2.624299 3.243773 1.522966 1.425490 2.864220 2.782421 3.730095 2.466969 0.000000 4.037149 4.305627 2.624298 2.498483 1.522966 3.243772 2.782423 3.730094 1.425490 2.864220 3.931980 3.061787 0.000000 4.037144 4.305629 2.624298 2.498483 1.522966 3.243772 3.730096 2.782420 2.864220 1.425490 3.061786 3.931981 2.466969 0.000000 3.199009 6.297087 2.627926 4.612301 3.637860 3.828500 1.409259 3.726510 4.136267 5.386054 4.208337 2.444318 3.577754 4.953356 0.000000 3.198994 6.297088 2.627923 4.612300 3.637858 3.828500 3.726508 1.409258 5.386051 4.136267 2.444318 4.208337 4.953354 3.577751 4.757016 0.000000 6.297090 3.198999 4.612300 2.627924 3.828500 3.637858 4.136267 5.386052 1.409259 3.726508 4.953354 3.577753 2.444318 4.208337 4.788649 6.749840 0.000000 6.297085 3.199003 4.612300 2.627925 3.828500 3.637858 5.386053 4.136266 3.726509 1.409259 3.577752 4.953355 4.208337 2.444318 6.749842 4.788648 4.757016 0.000000 5.417092 4.430288 3.816405 3.563677 4.519898 2.558788 4.204119 2.456153 4.903909 3.522273 1.409955 3.669884 5.254320 4.015944 5.484261 2.817850 6.058508 3.816894 0.000000 5.417100 4.430285 3.816407 3.563677 4.519899 2.558788 2.456154 4.204119 3.522272 4.903909 3.669884 1.409956 4.015945 5.254322 2.817850 5.484261 3.816894 6.058509 4.653515 0.000000 4.430291 5.417094 3.563677 3.816406 2.558787 4.519898 3.522273 4.903908 2.456154 4.204118 5.254320 4.015945 1.409955 3.669884 3.816896 6.058507 2.817850 5.484261 6.612960 4.698517 0.000000 4.430283 5.417097 3.563676 3.816406 2.558788 4.519897 4.903910 3.522270 4.204119 2.456154 4.015943 5.254321 3.669885 1.409955 6.058510 3.816892 5.484262 2.817849 4.698514 6.612961 4.653515 0.000000 4.594651 6.552792 3.907319 5.203375 4.813694 4.345426 2.452243 4.836708 4.665273 6.256598 5.010689 2.822832 4.423388 6.058464 1.414377 5.920185 4.967364 7.597555 6.186653 2.438359 4.531455 7.270706 0.000000 4.594636 6.552795 3.907317 5.203374 4.813691 4.345426 4.836707 2.452242 6.256597 4.665272 2.822832 5.010689 6.058462 4.423385 5.920185 1.414377 7.597554 4.967363 2.438360 6.186653 7.270703 4.531450 6.947239 0.000000 6.552798 4.594642 5.203374 3.907318 4.345426 4.813693 4.665273 6.256597 2.452243 4.836707 6.058463 4.423387 2.822832 5.010689 4.967365 7.597553 1.414377 5.920185 7.270705 4.531454 2.438360 6.186654 5.061829 8.595709 0.000000 6.552790 4.594646 5.203374 3.907318 4.345426 4.813692 6.256598 4.665271 4.836708 2.452243 4.423386 6.058463 5.010689 2.822832 7.597556 4.967363 5.920185 1.414377 4.531452 7.270705 6.186653 2.438359 8.595711 5.061827 6.947239 0.000000 5.543334 5.742124 4.376284 4.779230 5.180374 3.856002 2.842016 5.034125 4.412114 6.060702 4.799343 2.451194 4.614144 6.189964 2.450255 6.231647 4.532165 7.305491 5.840410 1.412446 4.934473 7.514279 1.411346 7.066612 4.857972 8.458427 0.000000 5.543322 5.742128 4.376282 4.779230 5.180372 3.856002 5.034124 2.842015 6.060701 4.412114 2.451194 4.799342 6.189963 4.614142 6.231647 2.450255 7.305490 4.532165 1.412446 5.840410 7.514278 4.934468 7.066611 1.411347 8.458426 4.857970 6.901317 0.000000 5.742132 5.543326 4.779230 4.376282 3.856001 5.180373 4.412115 6.060701 2.842015 5.034124 6.189963 4.614144 2.451194 4.799342 4.532167 7.305489 2.450255 6.231646 7.514279 4.934473 1.412446 5.840410 4.857974 8.458426 1.411347 7.066611 5.055628 8.554971 0.000000 5.742122 5.543330 4.779229 4.376282 3.856002 5.180371 6.060702 4.412112 5.034125 2.842015 4.614141 6.189963 4.799342 2.451194 7.305492 4.532163 6.231647 2.450254 4.934469 7.514279 5.840409 1.412445 8.458427 4.857969 7.066611 1.411346 8.554971 5.055624 6.901316 0.000000 2.645685 5.872905 2.206672 3.861819 1.100168 4.276073 3.302558 3.302556 3.419420 3.419420 4.182186 4.182187 2.150227 2.150226 4.025458 4.025454 4.578188 4.578188 5.410218 5.410220 2.641794 2.641795 5.294166 5.294162 4.826890 4.826890 5.885229 5.885226 4.042497 4.042497 0.000000 5.872905 2.645685 3.861818 2.206673 4.276073 1.100168 3.419420 3.419420 3.302557 3.302557 2.150226 2.150227 4.182187 4.182186 4.578188 4.578187 4.025457 4.025456 2.641794 2.641795 5.410219 5.410218 4.826890 4.826890 5.294165 5.294164 4.042497 4.042497 5.885229 5.885227 5.363566 0.000000 2.668145 7.195223 2.871029 5.379571 3.845077 4.702138 2.169464 4.088742 4.825044 5.940731 4.863739 3.436816 3.982179 5.263269 1.093165 4.902456 5.525356 7.305384 6.134973 3.910978 4.001401 6.193009 2.174877 6.171281 5.535510 7.999782 3.437847 6.704695 4.839866 7.520535 3.935091 5.539175 0.000000 2.668127 7.195224 2.871026 5.379570 3.845074 4.702137 4.088740 2.169464 5.940728 4.825043 3.436817 4.863738 5.263266 3.982176 4.902456 1.093165 7.305382 5.525355 3.910978 6.134973 6.193004 4.001396 6.171281 2.174878 7.999778 5.535508 6.704695 3.437848 7.520531 4.839862 3.935085 5.539175 4.801133 0.000000 7.195227 2.668134 5.379571 2.871028 4.702138 3.845075 4.825044 5.940730 2.169465 4.088741 5.263267 3.982178 3.436817 4.863739 5.525356 7.305383 1.093165 4.902457 6.193007 4.001399 3.910978 6.134974 5.535509 7.999780 2.174877 6.171282 4.839864 7.520534 3.437848 6.704695 5.539176 3.935089 6.365221 7.972885 0.000000 7.195221 2.668138 5.379570 2.871027 4.702137 3.845075 5.940730 4.825043 4.088740 2.169464 3.982177 5.263267 4.863738 3.436816 7.305384 5.525356 4.902456 1.093165 4.001399 6.193007 6.134972 3.910977 7.999780 5.535509 6.171280 2.174877 7.520533 4.839864 6.704694 3.437847 5.539174 3.935088 7.972887 6.365220 4.801133 0.000000 6.404470 4.005543 4.666553 3.684739 5.238411 2.761375 4.833562 3.445422 5.128288 3.847982 2.168079 4.004146 5.743218 4.653165 6.097052 3.914275 6.116660 3.944746 1.096468 4.751766 7.114652 5.407514 6.611668 3.435164 7.422780 4.814960 6.038038 2.180608 7.860891 5.485501 6.209790 2.403604 6.865081 5.007412 6.055095 3.822174 0.000000 6.404477 4.005537 4.666554 3.684738 5.238411 2.761375 3.445424 4.833562 3.847981 5.128288 4.004145 2.168080 4.653165 5.743219 3.914276 6.097052 3.944746 6.116659 4.751766 1.096469 5.407518 7.114652 3.435164 6.611669 4.814961 7.422779 2.180609 6.038039 5.485505 7.860890 6.209791 2.403604 5.007413 6.865081 3.822173 6.055093 4.593740 0.000000 4.005545 6.404473 3.684739 4.666554 2.761375 5.238412 3.847983 5.128289 3.445424 4.833562 5.743219 4.653166 2.168080 4.004146 3.944749 6.116658 3.914276 6.097052 7.114652 5.407519 1.096469 4.751767 4.814964 7.422779 3.435164 6.611669 5.485506 7.860890 2.180608 6.038038 2.403604 6.209792 3.822176 6.055092 5.007414 6.865081 7.740141 6.229555 0.000000 4.005535 6.404474 3.684737 4.666553 2.761374 5.238410 5.128289 3.847979 4.833562 3.445422 4.653164 5.743218 4.004145 2.168078 6.116660 3.944744 6.097052 3.914274 5.407514 7.114652 4.751765 1.096469 7.422780 4.814957 6.611668 3.435163 7.860891 5.485501 6.038038 2.180608 2.403604 6.209790 6.055096 3.822170 6.865081 5.007412 6.229551 7.740140 4.593740 0.000000 5.130704 7.589598 4.797548 6.261149 5.685847 5.440747 3.439236 5.790857 5.612549 7.294270 6.062729 3.918259 5.271897 7.014044 2.174472 6.782415 5.796408 8.652813 7.222906 3.434465 5.149232 8.178595 1.095456 7.840642 5.682146 9.620937 2.178899 8.038956 5.365473 9.416236 6.029037 5.903725 2.497005 6.920306 6.380607 9.075667 7.664392 4.345883 5.294463 8.239389 0.000000 5.130687 7.589602 4.797546 6.261150 5.685844 5.440748 5.790856 3.439235 7.294269 5.612548 3.918260 6.062729 7.014042 5.271894 6.782415 2.174473 8.652812 5.796407 3.434466 7.222908 8.178592 5.149226 7.840642 1.095456 9.620936 5.682144 8.038957 2.178900 9.416234 5.365468 6.029033 5.903726 6.920306 2.497006 9.075668 6.380607 4.345883 7.664393 8.239387 5.294456 8.676201 0.000000 7.589604 5.130693 6.261149 4.797546 5.440747 5.685845 5.612549 7.294269 3.439236 5.790855 7.014043 5.271895 3.918260 6.062729 5.796408 8.652812 2.174472 6.782415 8.178594 5.149230 3.434466 7.222907 5.682146 9.620936 1.095456 7.840642 5.365471 9.416235 2.178900 8.038956 5.903726 6.029036 6.380607 9.075666 2.497005 6.920305 8.239388 5.294460 4.345883 7.664392 6.193722 10.660142 0.000000 7.589595 5.130698 6.261149 4.797547 5.440747 5.685844 7.294270 5.612547 5.790856 3.439236 5.271894 7.014043 6.062728 3.918260 8.652814 5.796407 6.782416 2.174472 5.149228 8.178594 7.222906 3.434464 9.620936 5.682143 7.840642 1.095456 9.416235 5.365469 8.038955 2.178899 5.903726 6.029034 9.075669 6.380606 6.920306 2.497005 5.294458 8.239387 7.664392 4.345882 10.660143 6.193720 8.676201 0.000000 6.592700 6.310034 5.471058 5.624953 6.233186 4.736253 3.937312 6.082073 5.234236 6.991881 5.748216 3.442609 5.555331 7.214716 3.444804 7.261394 5.121111 8.190661 6.687430 2.179358 5.772119 8.560927 2.180941 8.026889 5.355896 9.400002 1.095316 7.776869 5.682212 9.569090 6.936965 4.736653 4.344614 7.753437 5.276467 8.311511 6.766131 2.514332 6.351994 8.933446 2.516875 8.992236 5.668551 10.327540 0.000000 6.592687 6.310040 5.471056 5.624954 6.233184 4.736253 6.082072 3.937311 6.991881 5.234237 3.442609 5.748216 7.214715 5.555329 7.261394 3.444804 8.190662 5.121111 2.179359 6.687431 8.560925 5.772114 8.026888 2.180941 9.400003 5.355894 7.776870 1.095316 9.569090 5.682207 6.936963 4.736654 7.753437 4.344614 8.311512 5.276468 2.514332 6.766132 8.933446 6.351988 8.992235 2.516876 10.327541 5.668549 8.589662 0.000000 6.310042 6.592692 5.624953 5.471057 4.736253 6.233185 5.234237 6.991881 3.937312 6.082071 7.214715 5.555330 3.442609 5.748216 5.121112 8.190660 3.444805 7.261393 8.560926 5.772119 2.179359 6.687431 5.355897 9.400002 2.180941 8.026888 5.682211 9.569090 1.095316 7.776869 4.736654 6.936965 5.276469 8.311509 4.344615 7.753436 8.933447 6.351992 2.514331 6.766132 5.668553 10.327539 2.516876 8.992235 6.210041 10.599381 0.000000 6.310031 6.592695 5.624951 5.471056 4.736253 6.233183 6.991881 5.234234 6.082072 3.937312 5.555328 7.214714 5.748216 3.442608 8.190662 5.121108 7.261394 3.444804 5.772115 8.560926 6.687430 2.179358 9.400003 5.355891 8.026888 2.180940 9.569090 5.682206 7.776869 1.095316 4.736653 6.936963 8.311512 5.276465 7.753437 4.344613 6.351988 8.933445 6.766132 2.514331 10.327541 5.668546 8.992235 2.516875 10.599380 6.210035 8.589662 0.000000 C28H18Br2 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 0 496.1075999999996 AuxInfo=1/0/N:27,28,29,30,23,24,25,26,20,19,21,22,15,16,17,18,12,11,13,14,7,8,9,10,6,5,3,4,1,2/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:48BrBrCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s3;s3;s4;s4;s6s8;s6s7;s5s9;s5s10;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s20s23;s19s24;s21s25;s22s26;s5;s6;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1618785 0.1320860 0.1063031 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= 23005 NPrTT= 117057 LenC2= 20962 LenP2D= 67179. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 338 RedAO= T EigKep= 1.87D-04 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 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= 330 330 330 330 330 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1102.72512004357 -1102.82316710599 -0.098047062429 -1103.02830679721 -0.205139691218 -1103.00268858994 0.025618207275 -1103.06288658253 -0.060197992595 -1103.06727216323 -0.004385580695 -1103.06744455105 -0.000172387825 -1103.06746216869 -0.000017617635 -1103.06746439709 -0.000002228404 -1103.06746452329 -0.000000126199 -1103.06746454544 -0.000000022144 -1103.06746454575 -0.000000000315 -1103.06746454571 0.000000000040 -1103.06746454570 0.000000000007 -1103.06746455 14 1.079539843465e+03 -8.135528220505e+03 3.159781350718e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 365986 IEndB= 365986 NGot= 939524096 MDV= 939289333 LenX= 939289333 LenY= 939174648 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. Using compressed storage, NAtomX= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 939523274 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= 830000000 NMat= 147 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= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 145 vectors produced by pass 0 Test12= 2.38D-14 1.00D-09 XBig12= 7.22D+02 1.20D+01. AX will form 145 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 2.38D-14 1.00D-09 XBig12= 1.56D+02 1.90D+00. 144 vectors produced by pass 2 Test12= 2.38D-14 1.00D-09 XBig12= 1.10D+00 1.26D-01. 144 vectors produced by pass 3 Test12= 2.38D-14 1.00D-09 XBig12= 5.61D-04 1.68D-03. 119 vectors produced by pass 4 Test12= 2.38D-14 1.00D-09 XBig12= 1.63D-07 3.35D-05. 24 vectors produced by pass 5 Test12= 2.38D-14 1.00D-09 XBig12= 1.75D-11 3.41D-07. 3 vectors produced by pass 6 Test12= 2.38D-14 1.00D-09 XBig12= 1.04D-14 1.11D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 723 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 311.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 325.134 -0.042 368.150 39.179 -0.019 241.929 708.966 0.000 685.727 179.460 -0.002 448.598 (Enter /mnt/data/applications/G09/g09/l716.exe) PT18349.600S Fri Feb 2 17:45:56 2018 -9.99262 -9.99261 -9.93486 -9.93486 -9.92634 -9.92634 -9.92633 -9.92631 -9.92243 -9.92243 -9.92243 -9.92241 -9.91007 -9.91007 -9.91006 -9.91006 -9.90945 -9.90945 -9.90945 -9.90945 -9.90937 -9.90936 -9.90936 -9.90936 -9.90779 -9.90779 -9.90779 -9.90778 -0.83644 -0.80035 -0.78336 -0.77709 -0.76994 -0.75186 -0.72977 -0.72152 -0.69851 -0.69003 -0.68428 -0.68342 -0.67904 -0.67039 -0.65468 -0.62261 -0.61193 -0.58439 -0.55785 -0.55688 -0.54602 -0.54310 -0.53726 -0.52895 -0.51508 -0.48462 -0.48179 -0.46579 -0.46122 -0.44369 -0.44072 -0.42403 -0.41567 -0.41430 -0.40767 -0.40718 -0.40260 -0.40171 -0.39089 -0.38921 -0.38547 -0.38145 -0.37814 -0.37337 -0.36516 -0.35335 -0.33876 -0.33827 -0.33170 -0.32821 -0.32667 -0.32572 -0.31480 -0.31316 -0.31227 -0.31177 -0.30348 -0.30291 -0.28662 -0.28383 -0.25104 -0.24914 -0.24859 -0.24789 -0.23626 -0.23381 -0.23229 -0.23004 -0.22812 -0.22461 -0.22050 -0.20256 -0.08213 -0.07536 -0.06314 -0.04771 -0.04721 -0.04463 -0.04346 -0.04187 -0.02034 -0.01789 0.03305 0.03476 0.03692 0.03853 0.04738 0.04799 0.07269 0.08387 0.09032 0.09460 0.09848 0.09991 0.10823 0.11727 0.12662 0.12773 0.12941 0.13123 0.13192 0.13343 0.13573 0.14033 0.14279 0.14554 0.15494 0.15633 0.15995 0.16510 0.16587 0.18082 0.18369 0.18671 0.19500 0.19870 0.20387 0.20984 0.21093 0.22224 0.22635 0.23144 0.23447 0.23705 0.24043 0.24227 0.24709 0.25333 0.25467 0.25492 0.25824 0.26760 0.27544 0.27573 0.28187 0.29107 0.29227 0.30004 0.30096 0.30669 0.30849 0.30986 0.32566 0.33414 0.33841 0.34395 0.34522 0.34565 0.34609 0.34839 0.35181 0.35838 0.36119 0.36152 0.36179 0.36974 0.37025 0.37118 0.37677 0.38051 0.38292 0.38715 0.39254 0.39715 0.40002 0.40566 0.41007 0.41287 0.41509 0.42133 0.42478 0.42743 0.43567 0.43616 0.44659 0.44705 0.44888 0.46010 0.46038 0.46740 0.47288 0.47624 0.47877 0.48058 0.48174 0.49557 0.50462 0.50668 0.51199 0.51919 0.52217 0.52793 0.52868 0.53179 0.53694 0.54137 0.54676 0.55718 0.56111 0.56502 0.58504 0.59865 0.60745 0.61113 0.61463 0.61550 0.62053 0.62683 0.62725 0.63147 0.63915 0.65552 0.66936 0.67598 0.68367 0.68747 0.69140 0.69543 0.69676 0.70323 0.71443 0.73282 0.76301 0.79047 0.79414 0.80100 0.81405 0.83843 0.84770 0.86067 0.86826 0.87130 0.87465 0.91169 0.92491 0.92742 0.92784 0.93334 0.93934 0.95278 0.96244 0.96826 0.97220 0.97320 1.00145 1.00331 1.03148 1.05023 1.05353 1.07784 1.08215 1.09111 1.10404 1.10589 1.12252 1.13519 1.13624 1.16128 1.17230 1.18378 1.20405 1.21104 1.23778 1.24271 1.26062 1.26322 1.28760 1.29166 1.32636 1.33088 1.36339 1.37239 1.39554 1.45713 1.46309 1.47119 1.49465 1.54151 1.55014 1.69065 7.94857 8.07902 22.24299 22.35373 22.36712 22.46241 22.51339 22.55146 22.56845 22.58659 22.58678 22.59886 22.60050 22.60290 22.65906 22.66444 22.67983 22.68192 22.68487 22.69403 22.71729 22.72012 22.73196 22.74154 22.76152 22.77508 22.78449 22.79275 22.83148 22.87404 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 Br Br C C C C C 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 -0.000737 -0.000737 -0.682663 -0.682664 -0.660244 -0.660244 0.494739 0.494738 0.494739 0.494738 0.431720 0.431720 0.431720 0.431721 -0.388027 -0.388024 -0.388025 -0.388026 -0.476725 -0.476725 -0.476725 -0.476725 -0.249084 -0.249086 -0.249085 -0.249085 -0.241983 -0.241983 -0.241983 -0.241983 0.305406 0.305406 0.243834 0.243833 0.243833 0.243833 0.247929 0.247929 0.247929 0.247929 0.228322 0.228321 0.228322 0.228322 0.228395 0.228395 0.228395 0.228395 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 30 Br Br C C C C C C C C C C C C C C C C C C C C C C C C C C C C -0.000737 -0.000737 -0.682663 -0.682664 -0.354838 -0.354838 0.494739 0.494738 0.494739 0.494738 0.431720 0.431720 0.431720 0.431721 -0.144193 -0.144191 -0.144192 -0.144193 -0.228796 -0.228796 -0.228796 -0.228796 -0.020763 -0.020764 -0.020764 -0.020763 -0.013588 -0.013588 -0.013588 -0.013588 0.00000 -1.42127397e-07 1.53527568e-06 -3.85940704e-07 3.25134220e+02 -4.19588911e-02 3.68149763e+02 3.91791632e+01 -1.88802179e-02 2.41929009e+02 -10.2533 -0.0003 -0.0002 0.0004 5.0051 7.1031 46.2769 55.4014 62.8815 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 46.2769 55.4014 62.8780 65.5532 93.2326 110.5471 131.5934 135.5805 137.8130 141.3358 147.3143 171.3618 179.9297 184.1160 186.9218 282.9121 291.4541 305.6741 310.3645 310.9347 349.0960 355.4047 381.0405 385.3716 417.9038 440.5460 453.3681 470.6564 504.8664 508.4105 518.0984 536.3258 551.1135 600.5919 608.0950 615.2467 623.4432 623.5839 635.1603 647.5535 686.0676 695.3282 719.2131 733.0006 738.3965 745.1691 756.2962 763.1630 764.2448 779.9737 796.9728 803.5738 811.0631 833.8267 854.8096 865.9684 873.3520 875.1565 882.1804 889.4477 891.5628 906.4422 929.3974 929.6711 955.9191 956.0006 956.7705 963.7260 989.6928 989.8347 991.1988 991.5741 1039.5675 1041.6597 1043.6259 1044.4629 1079.2345 1089.3373 1097.6261 1113.6359 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3.3386 1.7467 5.3330 5.3020 3.8845 1.4603 1.4189 1.3872 1.5092 1.3362 1.3339 1.3302 1.3350 2.4630 2.4285 2.1325 2.1750 2.8756 2.3979 3.0935 2.6054 1.9262 1.8436 1.3468 1.2861 1.0704 1.0710 1.6003 1.4410 1.3231 1.5060 2.9578 2.4693 2.5591 2.8038 1.2830 1.3418 1.3839 1.3716 1.7116 1.7444 4.8517 5.1990 8.1697 7.6916 2.3062 2.3326 2.4786 2.4821 2.3824 2.3882 2.7183 2.6780 6.1678 6.2143 6.8433 6.8285 6.6098 6.6750 6.6898 6.8432 1.0862 1.0861 1.0876 1.0876 1.0876 1.0876 1.0891 1.0893 1.0892 1.0894 1.0945 1.0947 1.0945 1.0948 1.0976 1.0977 1.0976 1.0978 0.0093 0.0126 0.0118 0.0131 0.0242 0.0526 0.0408 0.0799 0.1278 0.0443 0.0549 0.1462 0.1543 0.2521 0.1648 0.3087 0.2762 0.2408 0.3055 0.2700 0.3070 0.3382 0.4300 0.4497 0.5502 0.4905 0.4229 0.4854 0.6371 0.6518 0.7578 0.6822 0.9136 1.1800 1.3736 1.0842 1.3019 0.9734 1.4735 1.5424 0.9191 1.5824 1.8256 1.7856 1.4938 1.5056 0.4240 0.4581 0.4269 0.6904 1.2726 1.8552 1.1523 2.2860 2.4623 0.7471 0.6358 2.3294 0.6701 1.5562 0.8180 2.5817 2.6983 1.9781 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