Gaussian 09 GINC-R1I5N11 GARCIAMM tpssh-Co-27-VAC-HS ES64L-G09RevE.01 6-Aug-2017 Gaussian 09 30-Nov-2015 ES64L-G09RevE.01 180 180 C1[X(C29H25CoN5O2)] C1[X(C29H25CoN5O2)] UTPSSh Gen FOpt #p opt utpssh/gen scrf=(smd,solvent=h2o) pseudo=read 509.2757999999996 2 4 AuxInfo=1/0/N:55,59,27,32,16,21,28,33,17,22,10,26,31,15,20,11,9,29,34,18,23,25,30,14,19,12,8,24,13,6,7,4,5,3,2,1;54/E:(1,2)(3,4,5,6)(7,8,9,10)(12,13,14,15)(16,17)(18,19,20,21)(22,23,24,25)(26,27)(28,29)(30,31,32,33)(35,36);/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,30-1,31.2,32-1,33.2,34-1;/rA:62OONNN2NN2C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHCoCHHHCHHH/rB:;;;;;;s3;s8;s9;s10;s3s11;s1s8;s4s13;s14;s15;s16;s4s17;s5s13;s19;s20;s21;s5s22;s2s12;s6s24;s25;s26;s27;s6s28;s7s24;s30;s31;s32;s7s33;s9;s10;s11;s15;s16;s17;s18;s23;s22;s21;s20;s26;s27;s28;s29;s31;s32;s33;s34;s3s4s6;s2;s55;s55;s55;s1;s59;s59;s59;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /ichec/packages/gaussian/09e01/l1.exe "/ichec/work/scratch/tmp/1417873/Gau-15112.inp" -scrdir="/ichec/work/scratch/tmp/1417873/" chk=tpssh-Co-27-VAC-HS.chk nprocshared=24 mem=50GB #p opt utpssh/gen scrf=(smd,solvent=h2o) pseudo=read 1/14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=32201,71=1,72=1,74=-35,116=2/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/14=-1,18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=32205,71=1,72=1,74=-35,82=7,116=2/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/14=-1,18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 tpssh-Co-27-VAC-HS 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 16 16 14 14 14 14 14 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 1 59 12 1 1 1 12 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 1.0078250 58.9331978 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 2 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 1 7 0 1 1 1 0 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 /ichec/packages/gaussian/09e01/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 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 1 1 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 13 13 14 15 15 16 16 17 17 18 19 20 20 21 21 22 22 23 24 24 25 26 26 27 27 28 28 29 30 31 31 32 32 33 33 34 55 55 55 59 59 59 13 59 24 55 8 12 54 14 18 54 19 23 25 29 54 30 34 9 13 10 35 11 36 12 37 24 14 19 15 16 38 17 39 18 40 41 20 21 45 22 44 23 43 42 25 30 26 27 46 28 47 29 48 49 31 32 50 33 51 34 52 53 56 57 58 60 61 62 1.4153 1.4487 1.4154 1.4487 1.3479 1.3479 2.0737 1.3452 1.3478 2.1205 1.3482 1.345 1.3452 1.3478 2.1206 1.3482 1.345 1.395 1.5568 1.3903 1.0784 1.3903 1.085 1.395 1.0784 1.5568 1.5511 1.5464 1.3976 1.393 1.0795 1.3926 1.0852 1.388 1.0839 1.0834 1.3933 1.3949 1.0813 1.3924 1.0852 1.3913 1.084 1.0833 1.5511 1.5464 1.3976 1.393 1.0796 1.3926 1.0852 1.388 1.0839 1.0835 1.3933 1.3949 1.0813 1.3924 1.0852 1.3913 1.084 1.0834 1.0919 1.0918 1.0918 1.0919 1.0918 1.0918 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 13 24 8 8 12 14 14 18 19 25 25 29 30 3 3 9 8 8 10 9 9 11 10 10 12 3 3 11 1 1 1 8 8 14 4 4 13 14 14 16 15 15 17 16 16 18 4 4 17 5 5 13 19 19 21 20 20 22 21 21 23 5 5 22 2 2 2 12 12 25 6 6 24 25 25 27 26 26 28 27 27 29 6 6 28 7 7 24 30 30 32 31 31 33 32 32 34 7 7 33 3 3 2 2 2 56 56 57 1 1 1 60 60 61 1 2 3 3 3 4 4 4 5 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 54 54 55 55 55 55 55 55 59 59 59 59 59 59 59 55 12 54 54 18 54 54 23 29 54 54 34 9 13 13 10 35 35 11 36 36 12 37 37 11 24 24 8 14 19 14 19 19 13 15 15 16 38 38 17 39 39 18 40 40 17 41 41 13 20 20 21 45 45 22 44 44 23 43 43 22 42 42 12 25 30 25 30 30 24 26 26 27 46 46 28 47 47 29 48 48 28 49 49 24 31 31 32 50 50 33 51 51 34 52 52 33 53 53 4 6 56 57 58 57 58 58 60 61 62 61 62 62 119.0282 119.0224 121.4965 119.2458 119.2577 119.656 118.4033 119.6157 118.4372 119.6529 118.398 119.6083 118.4377 120.3244 119.2603 120.2473 118.7452 121.3432 119.9096 120.027 119.987 119.986 118.746 119.9067 121.3452 120.3237 119.2567 120.2513 109.386 109.9745 106.6975 117.3858 107.5099 105.2831 118.6404 120.7408 120.1654 119.4924 120.6888 119.7956 119.3342 119.8837 120.7755 118.007 121.9074 120.0682 122.7117 116.3576 120.9107 115.7393 122.3882 121.8621 118.6543 120.2613 121.084 119.2006 120.0336 120.7644 118.4231 121.6949 119.8819 122.8731 116.5892 120.5367 109.3823 109.975 106.7001 117.3855 107.5057 105.2889 118.6479 120.7425 120.1567 119.4929 120.6838 119.8 119.3329 119.8842 120.7764 118.0076 121.9077 120.0675 122.7131 116.3591 120.9081 115.7377 122.388 121.8639 118.6538 120.2642 121.0815 119.201 120.0335 120.7642 118.4217 121.697 119.8812 122.8741 116.5887 120.5362 90.2598 90.253 107.7108 109.3069 112.5581 108.5427 109.309 109.326 107.7247 109.2882 112.5595 108.544 109.3075 109.3298 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A115 A116 4 4 54 54 6 6 3 3 -1 -2 180.5128 estimate D2E/DX2|estimate D2E/DX2 179.9887 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 D163 D164 D165 D166 D167 D168 59 59 59 13 13 13 55 55 55 24 24 24 12 12 54 54 8 8 54 54 8 8 12 12 18 18 54 54 14 14 54 54 14 18 23 23 19 19 29 29 54 54 25 25 54 54 25 29 34 34 30 30 3 3 13 13 3 3 3 9 9 9 8 8 35 35 9 9 36 36 10 10 37 37 3 3 3 11 11 11 1 1 8 8 19 19 1 1 8 8 14 14 4 4 13 13 14 14 38 38 15 15 39 39 16 16 40 40 5 5 13 13 19 19 45 45 20 20 44 44 21 21 43 43 2 2 12 12 30 30 2 2 12 12 25 25 6 6 24 24 25 25 46 46 26 26 47 47 27 27 48 48 7 7 24 24 30 30 50 50 31 31 51 51 32 32 52 52 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 30 30 30 30 31 31 31 31 32 32 32 32 33 33 33 33 13 13 13 59 59 59 24 24 24 55 55 55 8 8 8 8 12 12 12 12 54 54 54 54 14 14 14 14 18 18 18 18 54 54 19 19 23 23 25 25 25 25 29 29 29 29 54 54 30 30 34 34 9 9 9 9 13 13 13 13 13 13 10 10 10 10 11 11 11 11 12 12 12 12 24 24 24 24 24 24 14 14 14 14 14 14 19 19 19 19 19 19 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 25 25 30 30 30 30 30 30 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 31 31 31 31 32 32 32 32 33 33 33 33 34 34 34 34 8 14 19 60 61 62 12 25 30 56 57 58 9 13 9 13 11 24 11 24 4 6 4 6 13 15 13 15 17 41 17 41 3 3 13 20 22 42 24 26 24 26 28 49 28 49 3 3 24 31 33 53 10 35 10 35 1 14 19 1 14 19 11 36 11 36 12 37 12 37 3 24 3 24 2 25 30 2 25 30 4 15 4 15 4 15 5 20 5 20 5 20 16 38 16 38 17 39 17 39 18 40 18 40 4 41 4 41 21 45 21 45 22 44 22 44 23 43 23 43 5 42 5 42 6 26 6 26 6 26 7 31 7 31 7 31 27 46 27 46 28 47 28 47 29 48 29 48 6 49 6 49 32 50 32 50 33 51 33 51 34 52 34 52 7 53 7 53 -68.6228 61.6731 175.3659 128.9753 -113.2763 8.4009 -68.6406 61.6523 175.3535 129.1275 -113.1232 8.5615 2.7635 178.0658 -177.213 -1.9107 2.7596 178.0577 -177.2639 -1.9658 -37.8022 142.2091 142.2208 -37.7679 -174.2977 -2.0125 -11.6679 160.6172 -0.1508 178.2368 -162.5689 15.8187 45.5077 -151.8554 177.1267 -1.718 1.0983 -178.5394 -174.308 -2.0187 -11.7372 160.5522 -0.151 178.2442 -162.5099 15.8854 45.5379 -151.8833 177.1228 -1.7244 1.1075 -178.5226 -5.4366 175.0828 179.3077 -0.1729 179.6761 53.51 -64.8308 -5.0179 -131.184 110.4752 2.6545 -177.3457 -177.8572 2.1426 2.6557 -177.8553 -177.3442 2.1448 -5.4353 179.3136 175.0834 -0.1677 179.6918 53.5287 -64.8162 -5.0066 -131.1698 110.4853 -170.3749 17.2943 -44.4982 143.1709 75.0281 -97.3028 -174.2047 4.6467 68.5361 -112.6126 -57.3531 121.4983 2.6309 -175.6135 174.7987 -3.4457 -1.0849 179.8408 177.1754 -1.8989 -0.9657 -179.4503 178.1002 -0.3845 1.6439 -176.6721 -179.8425 1.8416 0.9455 -179.3047 -177.8292 1.9206 0.4717 -179.9524 -179.276 0.2999 -1.0484 179.0588 179.379 -0.5138 0.2744 179.8982 -179.8308 -0.207 -170.3144 17.3497 -44.4428 143.2214 75.0822 -97.2536 -174.1711 4.6827 68.5747 -112.5715 -57.3151 121.5387 2.64 -175.6026 174.8134 -3.4292 -1.0904 179.8348 177.168 -1.9069 -0.9663 -179.4544 178.1001 -0.3881 1.6476 -176.6766 -179.8354 1.8405 0.946 -179.3082 -177.8313 1.9145 0.4746 -179.9512 -179.269 0.3052 -1.0487 179.0538 179.3802 -0.5172 0.2686 179.8845 -179.832 -0.2161 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 362 372 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= 27730 NPrTT= 150069 LenC2= 22259 LenP2D= 67344. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 686 RedAO= T EigKep= 5.61D-04 NBF= 686 NBsUse= 686 1.00D-06 EigRej= -1.00D+00 NBFU= 686 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 362 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00359 0.00918 0.00966 0.01054 0.01097 0.01109 0.01364 0.01453 0.01503 0.01603 0.01751 0.01789 0.02004 0.02008 0.02126 0.02137 0.02148 0.02154 0.02167 0.02173 0.02176 0.02176 0.02178 0.02180 0.02181 0.02183 0.02184 0.02185 0.02190 0.02196 0.02197 0.02205 0.02218 0.02219 0.02219 0.02241 0.02265 0.02266 0.02275 0.02283 0.02288 0.02325 0.02327 0.02564 0.02697 0.02845 0.03669 0.03775 0.03848 0.05316 0.06026 0.06620 0.06973 0.09727 0.09888 0.09916 0.10021 0.10472 0.10487 0.10924 0.12180 0.12495 0.13547 0.14004 0.14885 0.15727 0.15960 0.15991 0.15993 0.15994 0.15995 0.15996 0.15998 0.15999 0.15999 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16026 0.16067 0.16078 0.16090 0.16651 0.17188 0.19751 0.20218 0.20677 0.21672 0.21956 0.21977 0.22002 0.22029 0.22103 0.22246 0.22589 0.22745 0.22918 0.23591 0.23881 0.24450 0.24901 0.24963 0.25033 0.25248 0.25728 0.26377 0.26756 0.27281 0.28086 0.29557 0.30371 0.31065 0.34534 0.34582 0.34591 0.34596 0.34607 0.34617 0.35370 0.35372 0.35376 0.35376 0.35393 0.35477 0.35509 0.35510 0.35523 0.35525 0.35579 0.35584 0.35601 0.35682 0.35844 0.35962 0.36014 0.36046 0.36109 0.38284 0.38437 0.38841 0.40869 0.42458 0.42599 0.42803 0.42904 0.43172 0.43545 0.43804 0.44165 0.44512 0.45711 0.46483 0.46620 0.46639 0.46702 0.46725 0.46945 0.47042 0.47120 0.47251 0.47478 0.48021 0.48344 0.49492 0.50840 0.52934 0.53750 0.54181 0.54321 0.54599 0.55047 0.55095 0.55124 0.92387 1.00184 RFO step: Lambda=-1.96049772D-08. 1 2 0.00019759 0.00000002 0.00000001 0.00000000 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 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 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 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 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 D163 D164 D165 D166 D167 D168 2.67838 2.74821 2.67838 2.74821 2.55001 2.55002 3.90418 2.54689 2.55160 3.99086 2.55121 2.54688 2.54689 2.55160 3.99090 2.55121 2.54688 2.63762 2.92947 2.63058 2.03963 2.63058 2.04987 2.63762 2.03963 2.92948 2.92329 2.91382 2.64211 2.63494 2.04140 2.63437 2.05014 2.62536 2.04792 2.04644 2.63450 2.63830 2.04427 2.63416 2.05028 2.63061 2.04817 2.04578 2.92329 2.91382 2.64211 2.63494 2.04140 2.63437 2.05014 2.62536 2.04792 2.04644 2.63450 2.63830 2.04427 2.63416 2.05028 2.63061 2.04817 2.04579 2.06299 2.06307 2.06425 2.06299 2.06307 2.06425 2.06223 2.06225 2.11429 2.08444 2.08445 2.08281 2.07386 2.09801 2.06336 2.08281 2.07385 2.09799 2.06337 2.10403 2.07808 2.09878 2.07102 2.11379 2.09830 2.09404 2.09457 2.09457 2.07102 2.09829 2.11379 2.10402 2.07808 2.09879 1.90956 1.91915 1.86010 2.04543 1.88604 1.83337 2.06613 2.11243 2.09675 2.08403 2.10353 2.09527 2.08154 2.09300 2.10851 2.06156 2.12738 2.09386 2.14264 2.02851 2.11167 2.01570 2.14029 2.12675 2.06928 2.09633 2.11756 2.07975 2.09567 2.10774 2.06883 2.12378 2.09057 2.14455 2.03262 2.10597 1.90955 1.91914 1.86009 2.04543 1.88606 1.83337 2.06614 2.11243 2.09674 2.08403 2.10353 2.09527 2.08154 2.09300 2.10851 2.06156 2.12738 2.09386 2.14264 2.02851 2.11167 2.01571 2.14029 2.12675 2.06928 2.09633 2.11756 2.07975 2.09567 2.10774 2.06883 2.12378 2.09057 2.14454 2.03262 2.10597 1.57661 1.57661 1.87897 1.89743 1.95745 1.89940 1.91463 1.91482 1.87899 1.89741 1.95745 1.89940 1.91462 1.91482 3.15322 3.14154 -1.18316 1.08666 3.06485 2.19719 -2.03109 0.08938 -1.18326 1.08656 3.06475 2.19736 -2.03092 0.08956 0.05616 3.12519 -3.08534 -0.01631 0.05615 3.12514 -3.08554 -0.01654 -0.66617 2.47548 2.47552 -0.66602 -3.04391 -0.03672 -0.15590 2.85130 -0.00853 3.10444 -2.89298 0.22000 0.76503 -2.63240 3.08485 -0.02524 0.01334 -3.11757 -3.04392 -0.03673 -0.15607 2.85113 -0.00853 3.10445 -2.89282 0.22016 0.76510 -2.63249 3.08485 -0.02525 0.01334 -3.11757 -0.11041 3.04434 3.10462 -0.02383 3.13244 0.93314 -1.13207 -0.08150 -2.28079 1.93718 0.05373 -3.08786 -3.10090 0.04071 0.05374 -3.10087 -3.08786 0.04071 -0.11041 3.10465 3.04432 -0.02381 3.13256 0.93327 -1.13195 -0.08141 -2.28070 1.93727 -3.01032 0.26443 -0.81576 2.45898 1.27754 -1.73090 -3.06468 0.04568 1.16772 -2.00510 -1.02848 2.08189 0.05327 -3.05970 3.05812 -0.05485 -0.02455 3.13484 3.08855 -0.03524 -0.01814 -3.12958 3.10549 -0.00596 0.03596 -3.07569 -3.13518 0.03636 0.01549 -3.13210 -3.09263 0.04296 0.00648 3.13992 -3.12904 0.00440 -0.01749 3.12564 3.13232 -0.00774 0.00784 3.13832 -3.13526 -0.00478 -3.01019 0.26455 -0.81565 2.45909 1.27768 -1.73077 -3.06459 0.04579 1.16781 -2.00500 -1.02839 2.08199 0.05327 -3.05969 3.05813 -0.05483 -0.02454 3.13485 3.08855 -0.03524 -0.01815 -3.12959 3.10548 -0.00596 0.03596 -3.07569 -3.13518 0.03635 0.01549 -3.13209 -3.09264 0.04297 0.00649 3.13993 -3.12904 0.00440 -0.01750 3.12563 3.13231 -0.00775 0.00784 3.13832 -3.13526 -0.00478 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00002 -0.00002 0.00000 -0.00000 -0.00000 -0.00000 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 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -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 0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 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 -0.00000 0.00001 -0.00000 0.00000 0.00000 -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 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00001 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 0.00001 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 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 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00002 0.00001 -0.00002 0.00000 -0.00000 -0.00000 0.00004 -0.00001 -0.00002 0.00009 -0.00002 -0.00002 -0.00001 -0.00002 0.00007 -0.00002 -0.00002 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00002 -0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00003 0.00003 0.00002 0.00001 -0.00004 0.00003 0.00002 -0.00000 -0.00001 0.00002 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00002 0.00000 -0.00002 0.00000 -0.00001 -0.00002 0.00005 0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00001 -0.00002 0.00000 -0.00002 -0.00002 0.00005 0.00002 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00000 -0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00002 -0.00002 0.00008 0.00009 0.00006 0.00010 0.00013 0.00013 0.00013 0.00009 0.00005 0.00010 0.00014 0.00014 0.00015 -0.00006 -0.00006 -0.00003 -0.00004 -0.00002 0.00004 -0.00004 0.00002 0.00001 -0.00007 0.00003 -0.00005 -0.00002 0.00000 0.00004 0.00006 0.00000 0.00001 -0.00004 -0.00004 -0.00001 0.00004 -0.00003 -0.00004 0.00003 0.00007 -0.00005 -0.00000 0.00001 0.00006 0.00001 0.00003 -0.00004 -0.00002 0.00003 0.00008 -0.00006 -0.00006 0.00004 0.00009 0.00008 0.00007 0.00008 0.00007 0.00004 0.00007 0.00003 0.00004 0.00007 0.00003 -0.00002 -0.00004 -0.00001 -0.00003 -0.00005 -0.00005 -0.00003 -0.00004 0.00007 0.00001 0.00008 0.00002 -0.00000 0.00004 -0.00000 0.00006 0.00010 0.00006 -0.00005 -0.00007 -0.00007 -0.00009 -0.00007 -0.00009 0.00014 0.00015 0.00014 0.00015 0.00013 0.00015 -0.00001 -0.00001 0.00002 0.00001 0.00000 0.00001 0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00003 0.00003 0.00001 0.00005 0.00003 -0.00004 -0.00002 -0.00002 0.00000 0.00001 -0.00003 -0.00001 -0.00005 -0.00003 -0.00008 -0.00006 -0.00010 -0.00005 -0.00010 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00002 0.00004 0.00003 0.00001 0.00001 0.00002 0.00002 -0.00000 -0.00002 -0.00000 -0.00002 -0.00001 -0.00003 0.00001 -0.00000 0.00003 -0.00001 0.00003 -0.00001 0.00003 -0.00000 0.00007 0.00004 -0.00005 -0.00003 -0.00002 0.00000 0.00001 -0.00004 -0.00001 -0.00005 0.00004 0.00001 0.00004 0.00001 -0.00001 -0.00001 -0.00005 -0.00002 0.00001 -0.00005 0.00002 0.00000 -0.00002 0.00001 -0.00005 0.00002 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00004 0.00007 -0.00003 -0.00003 0.00001 -0.00000 0.00000 -0.00003 0.00000 0.00001 -0.00003 -0.00002 0.00000 -0.00002 0.00000 -0.00003 0.00001 0.00001 0.00004 0.00007 -0.00003 -0.00003 0.00000 -0.00000 0.00000 -0.00003 0.00000 0.00001 -0.00003 -0.00002 0.00000 -0.00002 0.00000 -0.00003 0.00001 0.00001 -0.00001 -0.00000 -0.00002 -0.00001 -0.00000 -0.00002 -0.00009 -0.00009 0.00001 0.00000 -0.00001 -0.00001 -0.00000 -0.00004 0.00001 -0.00001 -0.00000 -0.00003 0.00001 0.00000 -0.00003 0.00003 0.00000 -0.00003 0.00003 0.00001 -0.00000 -0.00000 -0.00000 0.00003 -0.00002 0.00000 -0.00003 0.00003 -0.00003 -0.00005 -0.00000 0.00002 0.00005 0.00001 -0.00005 0.00002 0.00004 -0.00001 -0.00004 0.00005 -0.00001 0.00000 0.00000 0.00002 0.00000 -0.00002 -0.00001 -0.00002 0.00003 0.00003 -0.00002 -0.00000 0.00002 -0.00004 0.00002 -0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00003 -0.00003 0.00001 0.00002 0.00004 -0.00001 -0.00006 0.00003 0.00004 -0.00001 -0.00004 0.00005 -0.00001 0.00000 0.00000 0.00002 0.00000 -0.00002 -0.00001 -0.00002 0.00003 0.00002 -0.00002 0.00000 0.00002 -0.00004 0.00002 -0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00005 -0.00004 -0.00003 0.00002 -0.00001 0.00004 -0.00004 0.00001 -0.00003 0.00002 -0.00001 0.00004 -0.00003 0.00001 -0.00008 -0.00000 -0.00011 -0.00015 -0.00016 0.00009 0.00013 0.00016 -0.00008 -0.00010 -0.00012 0.00006 0.00011 0.00013 -0.00005 0.00005 -0.00008 0.00003 -0.00006 0.00003 -0.00004 0.00005 -0.00010 -0.00009 -0.00012 -0.00011 -0.00002 0.00005 -0.00025 -0.00018 0.00002 0.00003 0.00025 0.00026 0.00022 -0.00001 0.00007 0.00006 -0.00007 -0.00003 0.00001 0.00005 -0.00020 -0.00016 0.00001 0.00002 0.00022 0.00023 0.00020 -0.00001 0.00008 0.00007 -0.00007 -0.00003 0.00012 0.00001 0.00001 -0.00009 -0.00008 0.00000 -0.00007 0.00002 0.00010 0.00003 -0.00006 -0.00006 0.00004 0.00004 -0.00006 0.00005 -0.00006 0.00005 0.00012 0.00003 0.00002 -0.00008 -0.00004 0.00001 -0.00003 0.00005 0.00011 0.00007 0.00021 0.00014 0.00014 0.00007 0.00023 0.00016 0.00004 0.00005 0.00005 0.00006 -0.00001 -0.00000 -0.00008 -0.00011 -0.00001 -0.00005 0.00004 0.00001 0.00007 0.00004 0.00002 -0.00004 0.00005 -0.00001 -0.00005 -0.00007 0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00000 -0.00004 -0.00006 -0.00005 -0.00008 0.00002 0.00002 0.00005 0.00004 0.00003 -0.00001 0.00004 -0.00000 0.00014 0.00010 0.00008 0.00004 0.00015 0.00011 0.00014 0.00015 0.00015 0.00016 0.00011 0.00012 -0.00007 -0.00010 -0.00004 -0.00007 0.00003 0.00001 0.00006 0.00004 0.00003 -0.00003 0.00005 -0.00001 -0.00005 -0.00006 0.00001 -0.00000 -0.00001 0.00001 -0.00002 -0.00000 -0.00004 -0.00006 -0.00006 -0.00008 0.00003 0.00002 0.00005 0.00004 0.00003 -0.00001 0.00004 -0.00000 0.00002 0.00002 0.00002 0.00002 -0.00002 -0.00002 -0.00002 -0.00003 -0.00001 0.00005 -0.00000 -0.00002 -0.00003 -0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00003 0.00009 -0.00003 -0.00003 0.00001 0.00001 0.00000 -0.00003 0.00000 0.00001 -0.00003 -0.00002 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00002 0.00004 0.00008 -0.00003 -0.00003 0.00001 0.00001 0.00000 -0.00003 0.00000 0.00001 -0.00003 -0.00002 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00008 -0.00008 0.00002 -0.00000 -0.00002 -0.00000 -0.00003 -0.00001 0.00003 -0.00000 -0.00004 0.00000 0.00003 -0.00000 -0.00004 0.00005 0.00000 -0.00003 0.00003 0.00001 -0.00001 -0.00001 -0.00000 0.00003 -0.00002 0.00000 -0.00004 0.00005 -0.00003 -0.00007 0.00000 0.00001 0.00004 0.00006 -0.00004 0.00002 0.00003 -0.00001 -0.00003 0.00004 -0.00001 0.00000 0.00000 0.00002 0.00000 -0.00002 -0.00002 -0.00001 0.00002 0.00004 -0.00003 -0.00000 0.00002 -0.00003 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00003 -0.00005 0.00001 -0.00000 0.00003 0.00005 -0.00005 0.00002 0.00003 -0.00001 -0.00003 0.00004 -0.00001 0.00000 0.00000 0.00002 0.00000 -0.00002 -0.00002 -0.00001 0.00002 0.00002 -0.00003 0.00000 0.00001 -0.00003 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00005 -0.00006 -0.00005 0.00001 -0.00003 0.00006 -0.00002 0.00003 -0.00005 0.00001 -0.00003 0.00006 -0.00002 0.00003 -0.00011 0.00008 -0.00002 -0.00009 -0.00005 0.00021 0.00026 0.00029 0.00001 -0.00005 -0.00002 0.00020 0.00025 0.00028 -0.00011 -0.00001 -0.00011 -0.00001 -0.00008 0.00007 -0.00009 0.00007 -0.00009 -0.00017 -0.00008 -0.00016 -0.00004 0.00006 -0.00021 -0.00012 0.00002 0.00004 0.00020 0.00022 0.00021 0.00003 0.00004 0.00002 -0.00004 0.00004 -0.00003 0.00005 -0.00018 -0.00010 0.00002 0.00004 0.00018 0.00020 0.00023 0.00007 0.00001 0.00000 -0.00003 0.00006 0.00020 0.00008 0.00010 -0.00002 -0.00004 0.00007 -0.00004 0.00006 0.00017 0.00006 -0.00008 -0.00010 0.00003 0.00002 -0.00010 -0.00001 -0.00009 0.00001 0.00019 0.00004 0.00009 -0.00006 -0.00004 0.00005 -0.00003 0.00011 0.00021 0.00012 0.00016 0.00007 0.00006 -0.00003 0.00016 0.00007 0.00017 0.00019 0.00019 0.00021 0.00012 0.00015 -0.00009 -0.00012 0.00000 -0.00003 0.00004 0.00003 0.00008 0.00006 0.00003 -0.00005 0.00004 -0.00003 -0.00006 -0.00008 0.00002 -0.00001 0.00001 -0.00000 -0.00002 -0.00002 -0.00001 -0.00005 -0.00000 -0.00005 -0.00001 -0.00000 0.00003 0.00004 0.00004 -0.00004 0.00003 -0.00005 0.00011 0.00002 0.00002 -0.00006 0.00009 0.00001 0.00015 0.00016 0.00016 0.00017 0.00011 0.00012 -0.00008 -0.00012 -0.00000 -0.00004 0.00004 0.00002 0.00008 0.00006 0.00003 -0.00005 0.00005 -0.00004 -0.00006 -0.00009 0.00002 -0.00001 0.00002 -0.00000 0.00001 -0.00001 -0.00001 -0.00006 0.00001 -0.00004 -0.00002 -0.00001 0.00003 0.00004 0.00004 -0.00005 0.00003 -0.00006 2.67840 2.74823 2.67840 2.74823 2.55000 2.55000 3.90417 2.54686 2.55159 3.99090 2.55121 2.54686 2.54686 2.55159 3.99091 2.55121 2.54686 2.63760 2.92946 2.63057 2.03964 2.63057 2.04987 2.63760 2.03964 2.92946 2.92332 2.91390 2.64208 2.63491 2.04141 2.63437 2.05014 2.62533 2.04793 2.04645 2.63447 2.63829 2.04427 2.63415 2.05028 2.63059 2.04818 2.04580 2.92332 2.91390 2.64208 2.63491 2.04141 2.63438 2.05014 2.62533 2.04793 2.04645 2.63447 2.63829 2.04427 2.63415 2.05028 2.63059 2.04818 2.04580 2.06298 2.06306 2.06423 2.06298 2.06307 2.06423 2.06216 2.06216 2.11431 2.08444 2.08444 2.08281 2.07383 2.09800 2.06339 2.08281 2.07381 2.09799 2.06339 2.10402 2.07804 2.09883 2.07102 2.11377 2.09832 2.09405 2.09457 2.09457 2.07102 2.09832 2.11377 2.10402 2.07803 2.09884 1.90952 1.91908 1.86010 2.04544 1.88608 1.83343 2.06609 2.11245 2.09678 2.08402 2.10349 2.09532 2.08153 2.09300 2.10851 2.06158 2.12738 2.09384 2.14262 2.02851 2.11170 2.01574 2.14026 2.12675 2.06930 2.09630 2.11757 2.07975 2.09567 2.10774 2.06883 2.12379 2.09056 2.14453 2.03262 2.10598 1.90953 1.91909 1.86010 2.04543 1.88609 1.83342 2.06609 2.11245 2.09677 2.08402 2.10349 2.09532 2.08153 2.09300 2.10851 2.06158 2.12738 2.09384 2.14262 2.02851 2.11170 2.01573 2.14026 2.12675 2.06930 2.09630 2.11757 2.07975 2.09567 2.10774 2.06883 2.12379 2.09056 2.14453 2.03262 2.10598 1.57656 1.57656 1.87892 1.89745 1.95742 1.89946 1.91460 1.91485 1.87894 1.89743 1.95742 1.89945 1.91460 1.91485 3.15311 3.14162 -1.18319 1.08657 3.06480 2.19740 -2.03083 0.08967 -1.18325 1.08651 3.06473 2.19756 -2.03067 0.08984 0.05605 3.12518 -3.08544 -0.01632 0.05607 3.12522 -3.08562 -0.01648 -0.66626 2.47531 2.47543 -0.66618 -3.04395 -0.03666 -0.15611 2.85118 -0.00851 3.10448 -2.89278 0.22022 0.76524 -2.63237 3.08489 -0.02523 0.01330 -3.11754 -3.04396 -0.03668 -0.15625 2.85103 -0.00851 3.10449 -2.89263 0.22037 0.76533 -2.63241 3.08487 -0.02525 0.01331 -3.11752 -0.11021 3.04442 3.10471 -0.02385 3.13240 0.93322 -1.13211 -0.08144 -2.28062 1.93724 0.05364 -3.08796 -3.10087 0.04072 0.05364 -3.10088 -3.08795 0.04072 -0.11022 3.10469 3.04442 -0.02387 3.13252 0.93333 -1.13198 -0.08130 -2.28049 1.93739 -3.01015 0.26450 -0.81570 2.45896 1.27771 -1.73082 -3.06451 0.04588 1.16791 -2.00489 -1.02835 2.08203 0.05318 -3.05982 3.05812 -0.05488 -0.02451 3.13487 3.08863 -0.03518 -0.01811 -3.12963 3.10553 -0.00599 0.03590 -3.07577 -3.13517 0.03635 0.01550 -3.13210 -3.09265 0.04294 0.00647 3.13986 -3.12904 0.00435 -0.01750 3.12563 3.13235 -0.00770 0.00788 3.13828 -3.13523 -0.00483 -3.01008 0.26458 -0.81563 2.45903 1.27777 -1.73076 -3.06444 0.04594 1.16797 -2.00483 -1.02827 2.08211 0.05319 -3.05981 3.05812 -0.05487 -0.02451 3.13487 3.08863 -0.03518 -0.01812 -3.12964 3.10552 -0.00599 0.03590 -3.07577 -3.13517 0.03635 0.01551 -3.13209 -3.09263 0.04296 0.00648 3.13986 -3.12903 0.00436 -0.01752 3.12562 3.13234 -0.00771 0.00788 3.13827 -3.13523 -0.00483 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000005 0.000904 0.000198 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.035312e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 1 1 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 13 13 14 15 15 16 16 17 17 18 19 20 20 21 21 22 22 23 24 24 25 26 26 27 27 28 28 29 30 31 31 32 32 33 33 34 55 55 55 59 59 59 13 59 24 55 8 12 54 14 18 54 19 23 25 29 54 30 34 9 13 10 35 11 36 12 37 24 14 19 15 16 38 17 39 18 40 41 20 21 45 22 44 23 43 42 25 30 26 27 46 28 47 29 48 49 31 32 50 33 51 34 52 53 56 57 58 60 61 62 1.4173 1.4543 1.4173 1.4543 1.3494 1.3494 2.066 1.3478 1.3502 2.1119 1.35 1.3477 1.3478 1.3502 2.1119 1.35 1.3478 1.3958 1.5502 1.392 1.0793 1.392 1.0847 1.3958 1.0793 1.5502 1.5469 1.5419 1.3981 1.3943 1.0803 1.394 1.0849 1.3893 1.0837 1.0829 1.3941 1.3961 1.0818 1.3939 1.085 1.3921 1.0838 1.0826 1.5469 1.5419 1.3981 1.3943 1.0803 1.394 1.0849 1.3893 1.0837 1.0829 1.3941 1.3961 1.0818 1.3939 1.085 1.3921 1.0838 1.0826 1.0917 1.0917 1.0924 1.0917 1.0917 1.0924 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 13 24 8 8 12 14 14 18 19 25 25 29 30 3 3 9 8 8 10 9 9 11 10 10 12 3 3 11 1 1 1 8 8 14 4 4 13 14 14 16 15 15 17 16 16 18 4 4 17 5 5 13 19 19 21 20 20 22 21 21 23 5 5 22 2 2 2 12 12 25 6 6 24 25 25 27 26 26 28 27 27 29 6 6 28 7 7 24 30 30 32 31 31 33 32 32 34 7 7 33 3 3 2 2 2 56 56 57 1 1 1 60 60 61 1 2 3 3 3 4 4 4 5 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 54 54 55 55 55 55 55 55 59 59 59 59 59 59 59 55 12 54 54 18 54 54 23 29 54 54 34 9 13 13 10 35 35 11 36 36 12 37 37 11 24 24 8 14 19 14 19 19 13 15 15 16 38 38 17 39 39 18 40 40 17 41 41 13 20 20 21 45 45 22 44 44 23 43 43 22 42 42 12 25 30 25 30 30 24 26 26 27 46 46 28 47 47 29 48 48 28 49 49 24 31 31 32 50 50 33 51 51 34 52 52 33 53 53 4 6 56 57 58 57 58 58 60 61 62 61 62 62 118.1573 118.158 121.1398 119.4298 119.4304 119.3364 118.8235 120.2071 118.222 119.3362 118.8226 120.2061 118.2221 120.552 119.0653 120.2513 118.6606 121.1115 120.2236 119.9796 120.0102 120.0102 118.6609 120.2233 121.1115 120.5517 119.0652 120.2516 109.4095 109.9589 106.5757 117.1947 108.0623 105.0442 118.3804 121.0331 120.135 119.4061 120.5233 120.0502 119.2634 119.9201 120.8085 118.1187 121.8897 119.9691 122.764 116.2253 120.99 115.491 122.6296 121.854 118.561 120.1106 121.3274 119.1606 120.0732 120.7645 118.5355 121.6837 119.7808 122.8734 116.4605 120.6632 109.4093 109.9587 106.5754 117.1945 108.0632 105.0443 118.3809 121.0333 120.1344 119.4061 120.5231 120.0504 119.2634 119.9201 120.8085 118.1187 121.8897 119.9691 122.7641 116.2253 120.9899 115.4914 122.6295 121.8537 118.5611 120.1107 121.3273 119.1606 120.0732 120.7645 118.5355 121.6836 119.7808 122.8734 116.4605 120.6633 90.3329 90.3333 107.6571 108.7148 112.1537 108.8275 109.7001 109.711 107.6584 108.7139 112.1536 108.8275 109.6999 109.7111 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A115 4 54 6 3 -1 180.6663 -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 D162 D163 D164 D165 D166 D167 59 59 59 13 13 13 55 55 55 24 24 24 12 12 54 54 8 8 54 54 8 8 12 12 18 18 54 54 14 14 54 54 14 18 23 23 19 19 29 29 54 54 25 25 54 54 25 29 34 34 30 30 3 3 13 13 3 3 3 9 9 9 8 8 35 35 9 9 36 36 10 10 37 37 3 3 3 11 11 11 1 1 8 8 19 19 1 1 8 8 14 14 4 4 13 13 14 14 38 38 15 15 39 39 16 16 40 40 5 5 13 13 19 19 45 45 20 20 44 44 21 21 43 43 2 2 12 12 30 30 2 2 12 12 25 25 6 6 24 24 25 25 46 46 26 26 47 47 27 27 48 48 7 7 24 24 30 30 50 50 31 31 51 51 32 32 52 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 30 30 30 30 31 31 31 31 32 32 32 32 33 33 33 13 13 13 59 59 59 24 24 24 55 55 55 8 8 8 8 12 12 12 12 54 54 54 54 14 14 14 14 18 18 18 18 54 54 19 19 23 23 25 25 25 25 29 29 29 29 54 54 30 30 34 34 9 9 9 9 13 13 13 13 13 13 10 10 10 10 11 11 11 11 12 12 12 12 24 24 24 24 24 24 14 14 14 14 14 14 19 19 19 19 19 19 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 25 25 30 30 30 30 30 30 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 31 31 31 31 32 32 32 32 33 33 33 33 34 34 34 8 14 19 60 61 62 12 25 30 56 57 58 9 13 9 13 11 24 11 24 4 6 4 6 13 15 13 15 17 41 17 41 3 3 13 20 22 42 24 26 24 26 28 49 28 49 3 3 24 31 33 53 10 35 10 35 1 14 19 1 14 19 11 36 11 36 12 37 12 37 3 24 3 24 2 25 30 2 25 30 4 15 4 15 4 15 5 20 5 20 5 20 16 38 16 38 17 39 17 39 18 40 18 40 4 41 4 41 21 45 21 45 22 44 22 44 23 43 23 43 5 42 5 42 6 26 6 26 6 26 7 31 7 31 7 31 27 46 27 46 28 47 28 47 29 48 29 48 6 49 6 49 32 50 32 50 33 51 33 51 34 52 34 52 7 53 7 -67.7902 62.2611 175.6032 125.8898 -116.3728 5.1212 -67.7956 62.2551 175.597 125.8995 -116.3632 5.1314 3.2179 179.0601 -176.7767 -0.9345 3.2172 179.0575 -176.7882 -0.9479 -38.1687 141.8346 141.8366 -38.1601 -174.4033 -2.1038 -8.9322 163.3672 -0.4889 177.8714 -165.7555 12.6048 43.8333 -150.8253 176.7491 -1.4464 0.7645 -178.6239 -174.4039 -2.1042 -8.9419 163.3578 -0.4887 177.8718 -165.7461 12.6144 43.8372 -150.8304 176.7492 -1.4467 0.7646 -178.6239 -6.3257 174.4277 177.8815 -1.3651 179.4755 53.4651 -64.8628 -4.6696 -130.6799 110.9922 3.0782 -176.9212 -177.6683 2.3322 3.0791 -177.6668 -176.9215 2.3326 -6.3259 177.8833 174.4269 -1.364 179.4824 53.4727 -64.8558 -4.6645 -130.6742 110.9973 -172.4784 15.1508 -46.7398 140.8893 73.1979 -99.173 -175.5935 2.6174 66.9052 -114.8839 -58.9275 119.2834 3.0519 -175.3078 175.2172 -3.1425 -1.4067 179.6134 176.9609 -2.0191 -1.0394 -179.3119 177.9312 -0.3413 2.0603 -176.2239 -179.6328 2.083 0.8875 -179.456 -177.1949 2.4616 0.3715 179.9042 -179.2806 0.252 -1.0021 179.0858 179.4685 -0.4435 0.4489 179.8124 -179.6373 -0.2738 -172.4711 15.1577 -46.7332 140.8956 73.2055 -99.1657 -175.5879 2.6234 66.9108 -114.878 -58.9222 119.2891 3.0519 -175.3074 175.2177 -3.1417 -1.4063 179.6136 176.9609 -2.0192 -1.04 -179.3123 177.9308 -0.3414 2.0606 -176.2238 -179.6328 2.0828 0.8878 -179.4554 -177.195 2.4619 0.3716 179.9045 -179.2809 0.252 -1.0026 179.0856 179.4679 -0.4439 0.4493 179.8128 -179.6372 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 (5D, 7F) 54 lanl2dz F 1 1.0 2.7800000000e+00 1.0000000000e+00 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 55 59 6-31g(d) 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 56 57 58 60 61 62 6-31g(d,p) 1 2 6-31+g(d) 3 4 5 6 7 6-31+g(d) 1 8 No pseudopotential on this center. 2 8 No pseudopotential on this center. 3 7 No pseudopotential on this center. 4 7 No pseudopotential on this center. 5 7 No pseudopotential on this center. 6 7 No pseudopotential on this center. 7 7 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 6 No pseudopotential on this center. 11 6 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 6 No pseudopotential on this center. 17 6 No pseudopotential on this center. 18 6 No pseudopotential on this center. 19 6 No pseudopotential on this center. 20 6 No pseudopotential on this center. 21 6 No pseudopotential on this center. 22 6 No pseudopotential on this center. 23 6 No pseudopotential on this center. 24 6 No pseudopotential on this center. 25 6 No pseudopotential on this center. 26 6 No pseudopotential on this center. 27 6 No pseudopotential on this center. 28 6 No pseudopotential on this center. 29 6 No pseudopotential on this center. 30 6 No pseudopotential on this center. 31 6 No pseudopotential on this center. 32 6 No pseudopotential on this center. 33 6 No pseudopotential on this center. 34 6 No pseudopotential on this center. 35 1 No pseudopotential on this center. 36 1 No pseudopotential on this center. 37 1 No pseudopotential on this center. 38 1 No pseudopotential on this center. 39 1 No pseudopotential on this center. 40 1 No pseudopotential on this center. 41 1 No pseudopotential on this center. 42 1 No pseudopotential on this center. 43 1 No pseudopotential on this center. 44 1 No pseudopotential on this center. 45 1 No pseudopotential on this center. 46 1 No pseudopotential on this center. 47 1 No pseudopotential on this center. 48 1 No pseudopotential on this center. 49 1 No pseudopotential on this center. 50 1 No pseudopotential on this center. 51 1 No pseudopotential on this center. 52 1 No pseudopotential on this center. 53 1 No pseudopotential on this center. 54 27 17 D and up 1 2 2 434.1076104 78.8402758 19.6037749 -10.00000000 -66.72402760 -11.71922430 0.00000000 0.00000000 0.00000000 S - D 0 1 2 2 151.2307582 169.6790026 64.9909423 12.5076287 3.00000000 20.15531100 413.37622440 133.87277050 0.00000000 0.00000000 0.00000000 0.00000000 P - D 0 1 2 2 92.7319924 121.1910183 48.6265909 11.9966971 5.00000000 6.18923530 326.32159190 73.87889700 0.00000000 0.00000000 0.00000000 0.00000000 55 6 No pseudopotential on this center. 56 1 No pseudopotential on this center. 57 1 No pseudopotential on this center. 58 1 No pseudopotential on this center. 59 6 No pseudopotential on this center. 60 1 No pseudopotential on this center. 61 1 No pseudopotential on this center. 62 1 No pseudopotential on this center. 0.10000e-02 0.10000e-05 F 1 547 IExCor= 2523 DFT=T Ex+Corr=TPSSh ExCW=0 ScaHFX= 0.100000 ScaDFX= 0.900000 0.900000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 62 62 62 1.00e+00 60 T PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 C29H25CoN5O2(2+,4) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 509.2757999999996 AuxInfo=1/0/N:55,59,27,32,16,21,28,33,17,22,10,26,31,15,20,11,9,29,34,18,23,25,30,14,19,12,8,24,13,6,7,4,5,3,2,1;54/E:(1,2)(3,4,5,6)(7,8,9,10)(12,13,14,15)(16,17)(18,19,20,21)(22,23,24,25)(26,27)(28,29)(30,31,32,33)(35,36);/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,30-1,31.2,32-1,33.2,34-1;/rA:62OONNN2NN2C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHCoCHHHCHHH/rB:;;;;;;s3;s8;s9;s10;s3s11;s1s8;s4s13;s14;s15;s16;s4s17;s5s13;s19;s20;s21;s5s22;s2s12;s6s24;s25;s26;s27;s6s28;s7s24;s30;s31;s32;s7s33;s9;s10;s11;s15;s16;s17;s18;s23;s22;s21;s20;s26;s27;s28;s29;s31;s32;s33;s34;s3s4s6;s2;s55;s55;s55;s1;s59;s59;s59;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1540689 0.0981600 0.0910241 -19.10432 -19.10432 -14.32075 -14.31394 -14.31394 -14.30951 -14.30947 -10.23467 -10.23466 -10.20290 -10.20289 -10.19682 -10.19682 -10.19393 -10.19391 -10.17970 -10.17969 -10.17735 -10.17733 -10.16970 -10.16969 -10.15775 -10.15443 -10.15443 -10.15297 -10.15296 -10.15026 -10.15026 -10.14768 -10.14768 -10.14551 -10.14550 -10.14542 -10.14541 -10.14323 -10.14322 -3.79989 -2.51645 -2.50759 -2.49035 -1.04027 -1.03954 -0.96808 -0.95730 -0.95387 -0.94788 -0.94667 -0.81694 -0.80802 -0.80049 -0.79888 -0.79733 -0.79689 -0.79547 -0.76857 -0.76063 -0.76038 -0.71911 -0.71051 -0.66721 -0.66536 -0.63819 -0.63438 -0.63353 -0.62956 -0.62534 -0.62388 -0.62285 -0.62241 -0.58968 -0.57502 -0.53611 -0.53057 -0.52746 -0.52398 -0.51745 -0.49579 -0.49053 -0.48753 -0.48424 -0.48396 -0.47147 -0.46815 -0.46603 -0.46228 -0.46208 -0.45586 -0.44960 -0.44889 -0.44003 -0.43942 -0.43127 -0.42981 -0.42895 -0.41885 -0.41607 -0.41535 -0.40730 -0.40495 -0.40090 -0.39978 -0.39599 -0.39332 -0.39054 -0.38921 -0.37849 -0.37309 -0.36644 -0.36341 -0.36179 -0.36026 -0.35553 -0.35419 -0.34517 -0.32546 -0.32246 -0.31993 -0.31508 -0.31092 -0.30221 -0.29497 -0.29296 -0.29159 -0.28943 -0.28758 -0.28123 -0.27409 -0.27111 -0.26926 -0.26535 -0.25895 -0.25592 -0.24681 -0.23092 -0.07756 -0.07288 -0.06717 -0.05610 -0.05288 -0.05152 -0.04814 -0.04503 -0.02944 -0.01813 0.00708 0.02307 0.02815 0.02850 0.05494 0.06614 0.07123 0.08417 0.08499 0.08856 0.09075 0.09524 0.10080 0.10574 0.10832 0.11246 0.11468 0.11874 0.11963 0.12453 0.12582 0.12840 0.13426 0.13654 0.14500 0.14528 0.14782 0.15209 0.15571 0.16146 0.16256 0.16479 0.16994 0.17292 0.17465 0.17741 0.18047 0.18511 0.18594 0.18677 0.19239 0.20115 0.20257 0.20489 0.20863 0.21123 0.21160 0.21730 0.22144 0.22693 0.22867 0.22976 0.23632 0.23738 0.24011 0.24274 0.24937 0.25192 0.25445 0.25500 0.25554 0.25723 0.25948 0.27030 0.27426 0.27576 0.27823 0.28063 0.28349 0.29147 0.29170 0.29638 0.30346 0.31079 0.31176 0.31660 0.31880 0.31992 0.32149 0.32566 0.32813 0.33154 0.34041 0.34540 0.35180 0.35417 0.36128 0.36225 0.37090 0.38011 0.38317 0.38798 0.39453 0.43104 0.45453 0.48151 0.48295 0.49822 0.50028 0.50504 0.50635 0.51246 0.51425 0.52273 0.52295 0.53666 0.54007 0.54194 0.54555 0.55050 0.55758 0.56812 0.56983 0.57751 0.58076 0.58389 0.58824 0.58850 0.59253 0.59554 0.59954 0.60082 0.60209 0.60833 0.61138 0.61274 0.61829 0.62373 0.62875 0.63551 0.63582 0.64296 0.64805 0.65453 0.66217 0.66275 0.66794 0.68350 0.69223 0.70100 0.70455 0.71873 0.72257 0.72692 0.72931 0.73086 0.73256 0.76257 0.76258 0.76986 0.77400 0.77907 0.77988 0.78563 0.79646 0.80371 0.80389 0.80961 0.81115 0.81378 0.81820 0.81998 0.82025 0.82314 0.82458 0.82734 0.82934 0.83393 0.83620 0.83797 0.84362 0.84728 0.84878 0.85263 0.85439 0.85830 0.86568 0.87146 0.87656 0.87916 0.88420 0.89092 0.89130 0.89925 0.90140 0.90553 0.90945 0.91152 0.91168 0.92114 0.92297 0.92955 0.93647 0.95494 0.95650 0.95838 0.96034 0.96894 0.97812 0.99178 0.99228 0.99803 1.00183 1.00446 1.00930 1.01757 1.02141 1.02760 1.03069 1.03606 1.04137 1.04587 1.05388 1.05617 1.06217 1.06923 1.07547 1.08302 1.08371 1.09247 1.09688 1.09763 1.12062 1.12809 1.12982 1.13917 1.14200 1.15803 1.15900 1.16644 1.16721 1.17945 1.19067 1.19293 1.19409 1.21626 1.21713 1.21914 1.22519 1.22677 1.23582 1.23789 1.24231 1.24675 1.25908 1.27272 1.28079 1.28095 1.28908 1.29166 1.29394 1.29926 1.30488 1.31801 1.32832 1.33823 1.34353 1.34491 1.35130 1.35473 1.36404 1.36943 1.37366 1.37626 1.37855 1.38674 1.38900 1.39242 1.39388 1.39925 1.40805 1.41375 1.41887 1.42140 1.43201 1.43274 1.44317 1.44572 1.47961 1.48569 1.49026 1.49345 1.50766 1.51485 1.51921 1.53161 1.54318 1.55449 1.55740 1.56164 1.57230 1.58220 1.60172 1.60493 1.60961 1.61319 1.66115 1.67455 1.68858 1.68998 1.71031 1.71285 1.73296 1.73419 1.74355 1.75117 1.75803 1.76524 1.76846 1.78565 1.78682 1.79631 1.79645 1.80657 1.80833 1.81396 1.82772 1.83085 1.83355 1.83699 1.84411 1.84728 1.85604 1.86324 1.87319 1.87723 1.88856 1.89257 1.89428 1.90141 1.90569 1.90642 1.91521 1.91925 1.92008 1.95098 1.95116 1.95402 1.95442 1.96146 1.97428 1.97849 1.97865 1.98773 1.99133 1.99328 1.99465 1.99945 2.00104 2.00425 2.00469 2.01925 2.02190 2.02966 2.03475 2.04220 2.04258 2.05038 2.05418 2.05731 2.06598 2.07524 2.08344 2.09378 2.10364 2.10970 2.11447 2.11535 2.11673 2.13306 2.13903 2.14714 2.15091 2.15409 2.16153 2.16646 2.17514 2.17913 2.18282 2.18749 2.18932 2.20109 2.21211 2.22379 2.24041 2.24386 2.26251 2.28261 2.28418 2.29731 2.29807 2.30504 2.30685 2.32470 2.32577 2.33531 2.34891 2.35142 2.35484 2.36343 2.36693 2.37829 2.38176 2.38884 2.39275 2.40868 2.41328 2.41509 2.41877 2.42064 2.42476 2.42804 2.43611 2.44453 2.44615 2.45298 2.45566 2.46679 2.46991 2.48031 2.48369 2.49108 2.49581 2.49874 2.50172 2.50755 2.51487 2.52480 2.52728 2.54843 2.55056 2.55395 2.55932 2.56081 2.56949 2.58617 2.58755 2.58998 2.59628 2.59665 2.60084 2.60964 2.61008 2.61975 2.62840 2.63260 2.63789 2.64531 2.64561 2.65253 2.66537 2.66983 2.67016 2.67670 2.68234 2.68260 2.71007 2.71039 2.71440 2.71768 2.72435 2.73642 2.73808 2.74813 2.74909 2.75457 2.75810 2.77110 2.78445 2.79280 2.79646 2.79723 2.83133 2.83824 2.84240 2.86855 2.87436 2.88522 2.88761 2.89409 2.92270 2.92568 2.93783 2.94284 2.95435 2.99817 3.01934 3.03490 3.04621 3.05414 3.06423 3.06603 3.07728 3.08259 3.09210 3.13295 3.14486 3.18086 3.21247 3.23376 3.23507 3.24706 3.27368 3.27389 3.28255 3.28265 3.29033 3.29079 3.31386 3.31611 3.31776 3.32934 3.33722 3.34048 3.34654 3.34696 3.37059 3.39155 3.39302 3.41346 3.47503 3.49831 3.50687 3.51289 3.51433 3.53215 3.53807 3.54985 3.55757 3.86481 3.91732 3.91927 3.92097 3.92685 6.57867 6.60233 6.60679 6.61958 6.63548 6.63570 6.64347 11.15457 -19.10432 -19.10432 -14.31882 -14.31247 -14.31247 -14.30799 -14.30795 -10.23455 -10.23454 -10.20287 -10.20286 -10.19689 -10.19689 -10.19399 -10.19398 -10.17971 -10.17971 -10.17737 -10.17735 -10.16970 -10.16969 -10.15769 -10.15450 -10.15449 -10.15301 -10.15300 -10.15019 -10.15018 -10.14759 -10.14759 -10.14544 -10.14543 -10.14528 -10.14528 -10.14313 -10.14312 -3.65496 -2.35378 -2.35259 -2.34946 -1.04020 -1.03950 -0.96635 -0.95598 -0.95221 -0.94651 -0.94522 -0.81669 -0.80756 -0.79992 -0.79840 -0.79682 -0.79643 -0.79498 -0.76830 -0.76041 -0.76017 -0.71886 -0.71034 -0.66697 -0.66515 -0.63750 -0.63394 -0.63301 -0.62907 -0.62496 -0.62348 -0.62243 -0.62182 -0.58874 -0.57445 -0.53399 -0.52984 -0.52687 -0.52238 -0.51666 -0.49534 -0.48978 -0.48713 -0.48365 -0.48342 -0.47099 -0.46773 -0.46557 -0.46174 -0.46168 -0.45541 -0.44905 -0.44859 -0.43970 -0.43920 -0.42825 -0.42641 -0.42187 -0.41673 -0.41361 -0.40635 -0.40107 -0.40028 -0.39976 -0.39519 -0.39376 -0.39056 -0.38968 -0.38777 -0.37788 -0.37221 -0.36211 -0.35598 -0.35491 -0.34281 -0.32795 -0.32162 -0.31574 -0.30998 -0.30567 -0.30543 -0.29974 -0.29678 -0.29236 -0.28949 -0.28581 -0.27728 -0.27254 -0.27103 -0.26522 -0.26336 -0.25992 -0.25749 -0.25552 -0.24917 -0.10785 -0.07303 -0.07132 -0.07035 -0.06042 -0.05814 -0.05339 -0.05072 -0.04499 -0.04452 -0.04211 -0.02941 -0.01798 0.01236 0.02315 0.02820 0.02958 0.05851 0.06642 0.07393 0.08482 0.08925 0.08988 0.09124 0.09577 0.10115 0.10727 0.10959 0.11343 0.11495 0.11923 0.12048 0.12484 0.12627 0.12885 0.13445 0.13820 0.14528 0.14612 0.14797 0.15265 0.15656 0.16188 0.16284 0.16707 0.17039 0.17414 0.17500 0.17770 0.18168 0.18542 0.18643 0.18720 0.19257 0.20259 0.20320 0.20546 0.20956 0.21160 0.21357 0.21830 0.22197 0.22776 0.22979 0.23012 0.23719 0.23897 0.24056 0.24360 0.25032 0.25335 0.25477 0.25528 0.25643 0.25831 0.26043 0.27143 0.27488 0.27727 0.28181 0.28290 0.28447 0.29214 0.29261 0.29739 0.30396 0.31174 0.31218 0.31789 0.31943 0.32046 0.32334 0.32641 0.32857 0.33378 0.34121 0.34723 0.35512 0.35591 0.36179 0.36301 0.37358 0.38437 0.38503 0.38859 0.39594 0.43377 0.45492 0.48480 0.48530 0.50003 0.50134 0.50620 0.50719 0.51333 0.51499 0.52314 0.52367 0.53755 0.54050 0.54251 0.54710 0.55109 0.55852 0.56946 0.57217 0.57768 0.58179 0.58507 0.58868 0.59286 0.59342 0.59599 0.60008 0.60108 0.60399 0.60884 0.61224 0.61336 0.61948 0.62435 0.62902 0.63586 0.63650 0.64416 0.64862 0.65498 0.66243 0.66343 0.66889 0.68507 0.69264 0.70165 0.70558 0.71953 0.72549 0.72875 0.72948 0.73362 0.73433 0.76293 0.76305 0.77201 0.77437 0.77927 0.78066 0.78581 0.79877 0.80515 0.80552 0.81127 0.81363 0.81814 0.81895 0.82099 0.82119 0.82362 0.82518 0.82981 0.83100 0.83504 0.83679 0.83825 0.84534 0.84897 0.84956 0.85370 0.85515 0.86078 0.86966 0.87207 0.87708 0.88029 0.88638 0.89131 0.89170 0.90210 0.90215 0.90700 0.90979 0.91340 0.91398 0.92147 0.92367 0.93911 0.93998 0.95616 0.95868 0.96026 0.96198 0.97505 0.97867 0.99364 0.99405 0.99987 1.00492 1.00661 1.01426 1.02190 1.02584 1.02956 1.03208 1.03655 1.04208 1.04718 1.05424 1.06062 1.06453 1.08163 1.08386 1.08459 1.08670 1.09359 1.09834 1.09870 1.12224 1.12868 1.13063 1.14080 1.14481 1.15859 1.15965 1.16756 1.16829 1.18082 1.19097 1.19395 1.19539 1.21658 1.21769 1.22076 1.22583 1.22751 1.23703 1.23866 1.24312 1.24894 1.25957 1.27333 1.28162 1.28205 1.29106 1.29242 1.29504 1.30052 1.30564 1.32037 1.32921 1.33883 1.34407 1.34593 1.35188 1.35542 1.36449 1.37000 1.37502 1.37675 1.37895 1.38728 1.38984 1.39293 1.39432 1.40004 1.40853 1.41459 1.42059 1.42190 1.43293 1.43337 1.44571 1.44689 1.48077 1.48695 1.49125 1.49454 1.50857 1.51641 1.52006 1.53359 1.54419 1.55554 1.55768 1.56218 1.57349 1.58493 1.60258 1.60822 1.61141 1.61479 1.66251 1.67638 1.68999 1.69097 1.71327 1.71367 1.73394 1.73572 1.74463 1.75238 1.75922 1.76718 1.76980 1.78627 1.78749 1.79716 1.79848 1.80804 1.80883 1.81479 1.82911 1.83161 1.83515 1.83950 1.84545 1.84869 1.85911 1.86448 1.87394 1.87800 1.89011 1.89374 1.89512 1.90185 1.90602 1.90681 1.91575 1.92059 1.92094 1.95136 1.95166 1.95493 1.95495 1.96267 1.97492 1.97897 1.97975 1.98808 1.99184 1.99377 1.99499 1.99959 2.00125 2.00497 2.00537 2.02174 2.02235 2.03084 2.03624 2.04279 2.04322 2.05152 2.05468 2.05794 2.06775 2.07626 2.08478 2.09461 2.10409 2.11026 2.11509 2.11578 2.11705 2.13484 2.13987 2.14993 2.15424 2.15489 2.16224 2.16700 2.17583 2.17991 2.18317 2.18808 2.18993 2.20207 2.21278 2.22565 2.24093 2.24635 2.26294 2.28337 2.28499 2.29812 2.29876 2.30623 2.30743 2.32622 2.32652 2.33640 2.35142 2.35193 2.35593 2.36392 2.36816 2.37882 2.38248 2.39090 2.39354 2.40937 2.41423 2.41521 2.41892 2.42079 2.42555 2.42856 2.43644 2.44485 2.44650 2.45336 2.45602 2.46711 2.47006 2.48056 2.48405 2.49155 2.49632 2.49918 2.50221 2.50807 2.51529 2.52595 2.52902 2.54874 2.55085 2.55415 2.55988 2.56111 2.56983 2.58654 2.58779 2.59017 2.59662 2.59707 2.60123 2.60990 2.61056 2.62041 2.62873 2.63304 2.63849 2.64605 2.64652 2.65301 2.66619 2.67050 2.67080 2.67794 2.68329 2.68335 2.71058 2.71090 2.71512 2.71827 2.72514 2.73677 2.73833 2.74873 2.74943 2.75484 2.75843 2.77154 2.78484 2.79335 2.79701 2.79779 2.83207 2.83865 2.84323 2.86916 2.87481 2.88582 2.88852 2.89476 2.92293 2.92588 2.93817 2.94399 2.95496 2.99880 3.02065 3.03558 3.04651 3.05506 3.06458 3.06681 3.07825 3.08313 3.09340 3.13407 3.14663 3.18171 3.21330 3.23470 3.23602 3.24796 3.27418 3.27425 3.28271 3.28282 3.29044 3.29088 3.31401 3.31659 3.31789 3.32971 3.33761 3.34090 3.34698 3.34741 3.37093 3.39180 3.39331 3.41370 3.47531 3.49832 3.50693 3.51291 3.51438 3.53240 3.53832 3.55006 3.55779 3.86542 3.91774 3.91964 3.92136 3.92722 6.74375 6.74762 6.76299 6.77927 6.78352 6.78736 6.82201 11.19341 4-A. -0.0026 0.0023 -3.9466 3.9466 -119.4242 -145.0197 -146.1087 9.6910 -0.0007 -0.0109 17.4266 -8.1688 -9.2578 9.6910 -0.0007 -0.0109 -0.0273 0.0556 39.9912 -0.0453 0.0398 5.6624 -0.0002 -0.0489 -126.2080 -14.9071 -7894.1106 -4129.1760 -3072.4260 378.7587 -0.1494 -338.7605 -0.2121 0.1655 0.0708 -1503.3119 -1901.6498 -1149.1820 -0.1152 -0.0807 209.8612 C29H25CoN5O2(2+,4) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 509.2757999999996 AuxInfo=1/0/N:55,59,27,32,16,21,28,33,17,22,10,26,31,15,20,11,9,29,34,18,23,25,30,14,19,12,8,24,13,6,7,4,5,3,2,1;54/E:(1,2)(3,4,5,6)(7,8,9,10)(12,13,14,15)(16,17)(18,19,20,21)(22,23,24,25)(26,27)(28,29)(30,31,32,33)(35,36);/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,30-1,31.2,32-1,33.2,34-1;/rA:62OONNN2NN2C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHCoCHHHCHHH/rB:;;;;;;s3;s8;s9;s10;s3s11;s1s8;s4s13;s14;s15;s16;s4s17;s5s13;s19;s20;s21;s5s22;s2s12;s6s24;s25;s26;s27;s6s28;s7s24;s30;s31;s32;s7s33;s9;s10;s11;s15;s16;s17;s18;s23;s22;s21;s20;s26;s27;s28;s29;s31;s32;s33;s34;s3s4s6;s2;s55;s55;s55;s1;s59;s59;s59;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1547727 0.0982966 0.0912643 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= 710 710 714 720 720 MxSgAt= 62 MxSgA2= 62. PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 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= 27730 NPrTT= 150069 LenC2= 22284 LenP2D= 67422. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 686 RedAO= T EigKep= 5.61D-04 NBF= 686 NBsUse= 686 1.00D-06 EigRej= -1.00D+00 NBFU= 686 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= 710 712 714 720 720 MxSgAt= 62 MxSgA2= 62. 1 open 1 1 1 -1688.63960267895 -1688.69540909344 -0.055806414484 -1683.81033209629 4.885076997147 -1689.00828537226 -5.197953275967 -1689.06597154075 -0.057686168495 -1688.95177899307 0.114192547685 -1689.29546087601 -0.343681882948 -1689.30813055682 -0.012669680810 -1689.30916547186 -0.001034915033 -1689.30960307345 -0.000437601591 -1689.30979626346 -0.000193190007 -1689.30996930310 -0.000173039648 -1689.31007063760 -0.000101334495 -1689.31010679557 -0.000036157972 -1689.31012569394 -0.000018898369 -1689.31014434164 -0.000018647696 -1689.31015795465 -0.000013613018 -1689.31016068108 -0.000002726423 -1689.31016106631 -0.000000385237 -1689.31016117404 -0.000000107722 -1689.31016120944 -0.000000035406 -1689.31016121556 -0.000000006115 -1689.31016121684 -0.000000001279 -1689.31016121709 -0.000000000253 -1689.31016121715 -0.000000000062 -1689.31016121719 -0.000000000040 -1689.31016121724 -0.000000000047 -1689.31016121723 0.000000000013 -1689.31016121727 -0.000000000049 -1689.31016121727 0.000000000005 -1689.31016121738 -0.000000000106 -1689.31016121762 -0.000000000246 -1689.31016121771 -0.000000000088 -1689.31016121787 -0.000000000160 -1689.31016121799 -0.000000000119 -1689.31016121804 -0.000000000047 -1689.31016121803 0.000000000003 -1689.31016121805 -0.000000000013 -1689.31016121801 0.000000000037 -1689.31016122 39 3.7552 1.620776438841e+03 -1.296951179384e+04 5.110721553089e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 1626992 IEndB= 1626992 NGot= 6710886400 MDV= 6709805305 LenX= 6709805305 LenY= 6709276049 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. 3.7552 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 O O N N N N N 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 H Co C H H H C H H H 17 17 14 14 14 14 14 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 59 13 1 1 1 13 1 1 1 -0.00001 -0.00001 0.08604 0.06857 0.07192 0.06855 0.07184 0.00006 0.00235 0.00053 0.00235 0.00006 0.00039 -0.00125 0.00209 -0.00079 0.00342 0.00220 -0.00160 0.00161 -0.00057 0.00254 0.00093 0.00039 -0.00124 0.00209 -0.00078 0.00342 0.00220 -0.00159 0.00161 -0.00057 0.00254 0.00093 0.00034 -0.00006 0.00034 0.00018 0.00012 0.00017 0.00106 0.00073 0.00020 0.00007 0.00021 0.00018 0.00012 0.00017 0.00106 0.00021 0.00007 0.00020 0.00073 0.00000 0.00006 -0.00000 -0.00001 -0.00000 0.00006 -0.00000 -0.00001 -0.00000 0.00298 0.00299 9.26641 7.38527 7.74565 7.38307 7.73737 0.02251 0.88131 0.19825 0.88176 0.02430 0.14480 -0.46726 0.78412 -0.29464 1.28220 0.82513 -0.59815 0.60244 -0.21365 0.95316 0.34832 0.14443 -0.46422 0.78405 -0.29379 1.28065 0.82364 -0.59758 0.60145 -0.21345 0.95183 0.34837 0.50177 -0.08290 0.50217 0.26783 0.17923 0.24756 1.57384 1.09336 0.29815 0.10517 0.30915 0.26786 0.17888 0.24723 1.57290 0.30874 0.10507 0.29797 1.09125 0.00130 0.02328 -0.00727 -0.00776 -0.00294 0.02336 -0.00721 -0.00781 -0.00298 0.00106 0.00107 3.30649 2.63525 2.76384 2.63446 2.76089 0.00803 0.31447 0.07074 0.31464 0.00867 0.05167 -0.16673 0.27979 -0.10513 0.45752 0.29443 -0.21343 0.21496 -0.07624 0.34011 0.12429 0.05154 -0.16565 0.27977 -0.10483 0.45697 0.29390 -0.21323 0.21461 -0.07616 0.33964 0.12431 0.17904 -0.02958 0.17919 0.09557 0.06395 0.08834 0.56159 0.39014 0.10639 0.03753 0.11031 0.09558 0.06383 0.08822 0.56125 0.11016 0.03749 0.10632 0.38939 0.00046 0.00831 -0.00259 -0.00277 -0.00105 0.00833 -0.00257 -0.00279 -0.00106 0.00099 0.00100 3.09094 2.46346 2.58367 2.46273 2.58091 0.00751 0.29397 0.06613 0.29413 0.00810 0.04830 -0.15586 0.26155 -0.09828 0.42770 0.27524 -0.19952 0.20095 -0.07127 0.31794 0.11619 0.04818 -0.15485 0.26153 -0.09800 0.42718 0.27474 -0.19933 0.20062 -0.07120 0.31750 0.11620 0.16737 -0.02765 0.16751 0.08934 0.05978 0.08258 0.52498 0.36470 0.09945 0.03508 0.10312 0.08935 0.05967 0.08247 0.52466 0.10298 0.03505 0.09939 0.36400 0.00043 0.00777 -0.00243 -0.00259 -0.00098 0.00779 -0.00240 -0.00260 -0.00099 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 0.003940 0.003941 -0.115933 0.094709 0.040484 0.094785 0.040312 -0.006321 -0.006518 -0.006610 -0.006518 -0.006314 0.011277 0.025866 0.008710 0.006226 0.004510 0.002611 0.012923 0.004912 0.001640 0.001089 -0.006074 0.011280 0.025878 0.008723 0.006228 0.004516 0.002623 0.012886 0.004902 0.001631 0.001081 -0.006083 -0.001091 -0.002503 -0.001091 0.005400 0.002498 0.000040 -0.010819 -0.008917 -0.000966 0.000798 0.002820 0.005405 0.002502 0.000043 -0.010815 0.002815 0.000794 -0.000967 -0.008907 -0.813465 0.001463 0.000522 0.001819 0.000383 0.001461 0.000519 0.001816 0.000383 -0.004454 -0.004455 -0.098111 -0.015061 0.032854 -0.015190 0.032961 -0.015642 -0.007827 0.000770 -0.007828 -0.015641 -0.011686 -0.011543 -0.002269 -0.002541 0.001248 0.003639 -0.006405 -0.000902 0.001905 0.005093 0.019556 -0.011685 -0.011543 -0.002283 -0.002538 0.001238 0.003648 -0.006384 -0.000892 0.001911 0.005099 0.019548 -0.003647 -0.002310 -0.003647 -0.002666 -0.000599 0.001238 0.011091 0.015075 0.003592 0.000884 -0.001650 -0.002671 -0.000602 0.001239 0.011127 -0.001645 0.000887 0.003591 0.015044 0.196925 -0.002328 -0.001798 -0.001562 -0.001831 -0.002326 -0.001798 -0.001560 -0.001825 0.000514 0.000513 0.214043 -0.079648 -0.073338 -0.079595 -0.073273 0.021964 0.014345 0.005840 0.014346 0.021955 0.000409 -0.014322 -0.006441 -0.003685 -0.005757 -0.006249 -0.006517 -0.004010 -0.003545 -0.006182 -0.013482 0.000405 -0.014336 -0.006440 -0.003690 -0.005754 -0.006271 -0.006502 -0.004010 -0.003541 -0.006179 -0.013464 0.004739 0.004813 0.004738 -0.002733 -0.001899 -0.001278 -0.000272 -0.006158 -0.002626 -0.001682 -0.001170 -0.002735 -0.001900 -0.001282 -0.000313 -0.001170 -0.001681 -0.002624 -0.006137 0.616540 0.000865 0.001277 -0.000257 0.001449 0.000865 0.001279 -0.000256 0.001442 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 0.000328 0.000321 -0.000676 0.103486 -0.113817 0.103386 -0.113692 -0.000324 -0.000132 0.000364 -0.000135 -0.000339 -0.000290 0.011642 0.006843 0.006470 0.008673 0.023088 -0.013880 -0.006979 -0.006583 -0.008639 -0.018290 -0.000310 0.011600 0.006841 0.006458 0.008674 0.023080 -0.013895 -0.006979 -0.006581 -0.008631 -0.018263 -0.000090 0.000007 -0.000092 0.002364 0.002587 0.003948 0.011149 -0.009722 -0.003617 -0.002729 -0.002892 0.002357 0.002586 0.003949 0.011157 -0.002895 -0.002728 -0.003614 -0.009715 0.087068 0.001470 0.000623 0.001396 0.002594 0.001473 0.000626 0.001395 0.002598 -0.005215 0.005214 0.000016 0.031765 -0.018242 -0.031754 0.018188 -0.020923 -0.004668 0.000000 0.004669 0.020926 -0.015549 -0.012985 -0.001348 0.000093 0.005459 0.010838 -0.018537 -0.003634 -0.002841 0.000939 0.000363 0.015543 0.012969 0.001351 -0.000098 -0.005455 -0.010833 0.018510 0.003630 0.002839 -0.000940 -0.000367 -0.003927 0.000000 0.003927 -0.002374 0.000554 0.002532 0.007470 0.004337 0.000701 -0.000731 -0.003364 0.002373 -0.000555 -0.002531 -0.007459 0.003361 0.000730 -0.000702 -0.004340 0.000063 0.003941 0.002756 0.002592 0.004314 -0.003940 -0.002756 -0.002590 -0.004311 0.000041 -0.000047 -0.000075 0.005158 0.030972 -0.005120 -0.030933 0.000270 0.000899 -0.000004 -0.000910 -0.000293 0.000331 0.000939 -0.002413 0.003378 0.001654 0.018232 0.004476 0.003847 -0.000342 0.000643 -0.008886 -0.000346 -0.000933 0.002409 -0.003369 -0.001652 -0.018208 -0.004485 -0.003845 0.000340 -0.000638 0.008889 0.000182 -0.000001 -0.000187 -0.000553 0.000498 0.003139 0.020033 -0.013969 -0.001516 0.000561 0.001515 0.000550 -0.000497 -0.003137 -0.020017 -0.001517 -0.000561 0.001517 0.013970 0.001335 0.001319 0.000686 0.000918 0.002835 -0.001321 -0.000689 -0.000918 -0.002838 -0.1209 0.9836 -0.1338 0.5738 0.1793 0.7992 0.8101 0.0198 -0.586 -0.0045 -0.0032 0.0077 0.326 0.233 -0.559 0.116 0.083 -0.199 0.109 0.078 -0.186 1 O 17 -0.1206 0.9835 0.1346 -0.5737 -0.1797 0.7991 0.8101 0.0191 0.586 -0.0045 -0.0032 0.0077 0.326 0.233 -0.559 0.116 0.083 -0.199 0.109 0.078 -0.186 2 O 17 0.9993 0.0378 -0.0 -0.0378 0.9993 2.0E-4 0.0 -2.0E-4 1.0 -0.116 -0.0981 0.214 -4.472 -3.783 8.255 -1.596 -1.35 2.946 -1.492 -1.262 2.754 3 N 14 -0.3968 0.4775 0.7839 -0.3377 0.7181 -0.6085 0.8535 0.5062 0.1237 -0.0926 -0.0681 0.1607 -3.571 -2.627 6.197 -1.274 -0.937 2.211 -1.191 -0.876 2.067 4 N 14 -0.3979 -0.5631 0.7243 0.5853 0.4521 0.673 0.7065 -0.6917 -0.1497 -0.0874 -0.0684 0.1558 -3.371 -2.638 6.009 -1.203 -0.941 2.144 -1.124 -0.88 2.004 5 N 14 0.3968 -0.4785 0.7833 -0.337 0.7179 0.6092 0.8538 0.5057 -0.1236 -0.0926 -0.0681 0.1606 -3.57 -2.625 6.195 -1.274 -0.937 2.21 -1.191 -0.876 2.066 6 N 14 0.398 0.5626 0.7246 -0.5858 -0.4521 0.6727 0.7061 -0.6922 0.1496 -0.0873 -0.0683 0.1556 -3.367 -2.635 6.002 -1.201 -0.94 2.142 -1.123 -0.879 2.002 7 N 14 0.8801 0.0882 0.4666 -0.0741 0.9961 -0.0484 -0.469 0.008 0.8831 -0.0174 -0.0156 0.0331 -2.341 -2.098 4.439 -0.835 -0.748 1.584 -0.781 -0.7 1.481 8 C 13 -0.1493 0.9862 -0.0713 0.9665 0.1608 0.1999 -0.2086 0.039 0.9772 -0.0079 -0.0075 0.0154 -1.056 -1.007 2.063 -0.377 -0.359 0.736 -0.352 -0.336 0.688 9 C 13 0.9988 -0.0492 -0.0 0.0492 0.9988 8.0E-4 0.0 -8.0E-4 1.0 -0.0066 8.0E-4 0.0058 -0.889 0.106 0.784 -0.317 0.038 0.28 -0.297 0.035 0.261 10 C 13 -0.147 0.9866 0.0713 0.9669 0.1586 -0.2 0.2086 -0.0395 0.9772 -0.0079 -0.0075 0.0154 -1.057 -1.007 2.064 -0.377 -0.359 0.736 -0.352 -0.336 0.688 11 C 13 0.8799 0.0897 -0.4666 -0.0752 0.9959 0.0496 0.4692 -0.0086 0.8831 -0.0174 -0.0156 0.0331 -2.341 -2.097 4.439 -0.835 -0.748 1.584 -0.781 -0.7 1.481 12 C 13 -0.0448 0.9954 -0.0847 0.5772 0.095 0.811 0.8154 -0.0126 -0.5788 -0.0117 -0.0106 0.0223 -1.57 -1.425 2.995 -0.56 -0.508 1.069 -0.524 -0.475 0.999 13 C 13 0.3474 -0.52 0.7803 -0.0565 0.819 0.571 0.936 0.2424 -0.2552 -0.0207 -0.0117 0.0324 -2.782 -1.569 4.35 -0.993 -0.56 1.552 -0.928 -0.523 1.451 14 C 13 -0.164 0.5564 0.8146 -0.4249 0.7054 -0.5674 0.8903 0.4391 -0.1208 -0.0078 -0.0044 0.0123 -1.049 -0.597 1.646 -0.374 -0.213 0.587 -0.35 -0.199 0.549 15 C 13 -0.3354 0.7475 -0.5733 -0.3732 0.4534 0.8094 0.865 0.4854 0.1269 -0.008 -0.0018 0.0099 -1.078 -0.246 1.324 -0.385 -0.088 0.473 -0.36 -0.082 0.442 16 C 13 -0.5353 0.3339 0.7758 -0.3675 0.735 -0.5699 0.7605 0.5902 0.2708 -0.0088 -0.0044 0.0132 -1.183 -0.587 1.769 -0.422 -0.209 0.631 -0.394 -0.196 0.59 17 C 13 -0.4461 0.7351 -0.5105 -0.6644 0.1101 0.7392 0.5996 0.6689 0.4393 -0.023 -0.0133 0.0363 -3.091 -1.781 4.872 -1.103 -0.636 1.738 -1.031 -0.594 1.625 18 C 13 0.5811 0.3811 0.7191 0.0894 0.8484 -0.5218 0.8089 -0.3674 -0.4589 -0.0191 -0.0106 0.0297 -2.566 -1.425 3.991 -0.916 -0.509 1.424 -0.856 -0.475 1.331 19 C 13 -0.1918 -0.6865 0.7014 0.6016 0.4824 0.6367 0.7754 -0.5441 -0.3205 -0.0068 -0.0045 0.0113 -0.91 -0.608 1.518 -0.325 -0.217 0.542 -0.304 -0.203 0.506 20 C 13 0.6088 0.4956 0.6195 -0.3542 -0.529 0.7712 0.7099 -0.6889 -0.1465 -0.0066 -0.002 0.0086 -0.887 -0.269 1.156 -0.317 -0.096 0.413 -0.296 -0.09 0.386 21 C 13 -0.5045 -0.3968 0.7668 0.5984 0.4795 0.6419 -0.6224 0.7827 -0.0045 -0.0071 -0.0048 0.012 -0.957 -0.648 1.605 -0.342 -0.231 0.573 -0.319 -0.216 0.535 22 C 13 0.6024 0.4392 0.6665 -0.6655 -0.1847 0.7232 -0.4408 0.8792 -0.181 -0.019 -0.0115 0.0306 -2.551 -1.549 4.1 -0.91 -0.553 1.463 -0.851 -0.517 1.368 23 C 13 -0.0443 0.9954 0.0853 -0.5771 -0.0952 0.8111 0.8154 -0.0133 0.5787 -0.0117 -0.0106 0.0223 -1.57 -1.424 2.995 -0.56 -0.508 1.069 -0.524 -0.475 0.999 24 C 13 -0.3467 0.5184 0.7817 -0.0568 0.8202 -0.5692 0.9363 0.2417 0.255 -0.0207 -0.0117 0.0324 -2.779 -1.57 4.348 -0.992 -0.56 1.552 -0.927 -0.524 1.45 25 C 13 0.164 -0.5572 0.8141 -0.4242 0.7052 0.5681 0.8906 0.4385 0.1207 -0.0078 -0.0045 0.0123 -1.049 -0.598 1.647 -0.374 -0.213 0.588 -0.35 -0.2 0.549 26 C 13 -0.3348 0.7473 0.574 0.3732 -0.4542 0.809 0.8652 0.485 -0.1268 -0.008 -0.0018 0.0099 -1.076 -0.247 1.323 -0.384 -0.088 0.472 -0.359 -0.083 0.441 27 C 13 0.5354 -0.3348 0.7754 -0.3668 0.7348 0.5706 0.7608 0.5899 -0.2706 -0.0088 -0.0044 0.0132 -1.182 -0.587 1.769 -0.422 -0.209 0.631 -0.394 -0.196 0.59 28 C 13 -0.4458 0.735 0.5109 0.6644 -0.1108 0.7391 0.5999 0.669 -0.4389 -0.023 -0.0133 0.0363 -3.088 -1.782 4.87 -1.102 -0.636 1.738 -1.03 -0.594 1.624 29 C 13 -0.5815 -0.382 0.7183 0.0892 0.8477 0.523 0.8086 -0.3682 0.4589 -0.0191 -0.0106 0.0297 -2.563 -1.424 3.988 -0.915 -0.508 1.423 -0.855 -0.475 1.33 30 C 13 0.192 0.6862 0.7016 -0.6019 -0.4823 0.6364 0.7751 -0.5445 0.3204 -0.0068 -0.0045 0.0113 -0.909 -0.608 1.517 -0.324 -0.217 0.541 -0.303 -0.203 0.506 31 C 13 -0.6092 -0.4954 0.6192 0.3543 0.5285 0.7714 0.7095 -0.6894 0.1464 -0.0066 -0.002 0.0086 -0.887 -0.269 1.155 -0.316 -0.096 0.412 -0.296 -0.09 0.385 32 C 13 0.5045 0.3962 0.7671 -0.5988 -0.4795 0.6415 -0.622 0.783 0.0047 -0.0071 -0.0048 0.012 -0.956 -0.647 1.604 -0.341 -0.231 0.572 -0.319 -0.216 0.535 33 C 13 -0.6025 -0.4392 0.6664 0.6656 0.1842 0.7232 -0.4404 0.8793 0.1813 -0.019 -0.0115 0.0305 -2.548 -1.548 4.097 -0.909 -0.552 1.462 -0.85 -0.516 1.366 34 C 13 0.0065 0.9998 -0.0187 0.8933 0.0026 0.4494 -0.4494 0.0196 0.8931 -0.0037 -0.0031 0.0067 -1.948 -1.637 3.585 -0.695 -0.584 1.279 -0.65 -0.546 1.196 35 H 1 0.9994 -0.0337 -0.0 0.0337 0.9994 2.0E-4 0.0 -2.0E-4 1.0 -0.0025 -0.0023 0.0048 -1.336 -1.232 2.568 -0.477 -0.44 0.916 -0.446 -0.411 0.857 36 H 1 0.0064 0.9998 0.0192 0.8933 0.0029 -0.4495 0.4494 -0.0201 0.8931 -0.0037 -0.0031 0.0067 -1.948 -1.636 3.584 -0.695 -0.584 1.279 -0.65 -0.546 1.196 37 H 1 0.3485 -0.5144 0.7836 -0.0681 0.8199 0.5685 0.9348 0.2515 -0.2507 -0.0034 -0.0032 0.0067 -1.828 -1.732 3.56 -0.652 -0.618 1.27 -0.61 -0.578 1.187 38 H 1 -0.3251 0.7205 -0.6125 -0.389 0.4885 0.7811 0.862 0.4922 0.1214 -0.0022 -0.0019 0.0041 -1.168 -0.994 2.163 -0.417 -0.355 0.772 -0.39 -0.332 0.721 39 H 1 -0.3833 0.7145 -0.5853 0.7211 -0.1645 -0.673 0.5772 0.68 0.4521 -0.0035 -0.0032 0.0067 -1.841 -1.72 3.562 -0.657 -0.614 1.271 -0.614 -0.574 1.188 40 H 1 -0.6121 0.6171 -0.4945 0.7283 0.1963 -0.6566 0.3081 0.762 0.5696 -0.016 -0.0145 0.0306 -8.549 -7.762 16.311 -3.051 -2.77 5.82 -2.852 -2.589 5.441 41 H 1 0.3578 0.5089 0.783 0.8854 0.0816 -0.4576 -0.2968 0.857 -0.4213 -0.0133 -0.0121 0.0253 -7.072 -6.432 13.504 -2.523 -2.295 4.819 -2.359 -2.146 4.505 42 H 1 0.5706 0.4638 0.6777 -0.672 -0.2106 0.7099 -0.472 0.8605 -0.1915 -0.0031 -0.0028 0.0059 -1.64 -1.515 3.155 -0.585 -0.541 1.126 -0.547 -0.505 1.052 43 H 1 0.6253 0.4723 0.6212 -0.3562 -0.5355 0.7657 -0.6944 0.7001 0.1666 -0.002 -0.0017 0.0037 -1.062 -0.925 1.987 -0.379 -0.33 0.709 -0.354 -0.309 0.663 44 H 1 0.5951 0.5511 0.5849 -0.0223 0.7389 -0.6735 0.8033 -0.3878 -0.452 -0.0032 -0.0029 0.0061 -1.688 -1.571 3.259 -0.602 -0.56 1.163 -0.563 -0.524 1.087 45 H 1 -0.3479 0.5143 0.7839 -0.0676 0.8202 -0.5681 0.9351 0.2506 0.2505 -0.0034 -0.0032 0.0067 -1.828 -1.732 3.56 -0.652 -0.618 1.27 -0.61 -0.578 1.188 46 H 1 -0.3243 0.7202 0.6133 0.389 -0.4895 0.7804 0.8623 0.4917 -0.1214 -0.0022 -0.0019 0.0041 -1.168 -0.995 2.163 -0.417 -0.355 0.772 -0.39 -0.332 0.722 47 H 1 -0.3825 0.7142 0.5862 0.7213 -0.1657 0.6725 0.5774 0.6801 -0.4517 -0.0035 -0.0032 0.0067 -1.842 -1.72 3.562 -0.657 -0.614 1.271 -0.614 -0.574 1.188 48 H 1 -0.6121 0.6166 0.4951 0.7283 0.1956 0.6568 0.3081 0.7626 -0.5688 -0.016 -0.0145 0.0306 -8.548 -7.761 16.308 -3.05 -2.769 5.819 -2.851 -2.589 5.44 49 H 1 0.5955 0.5513 -0.5844 -0.0222 0.7384 0.674 0.8031 -0.3884 0.4519 -0.0032 -0.0029 0.0061 -1.688 -1.57 3.258 -0.602 -0.56 1.163 -0.563 -0.524 1.087 50 H 1 0.6257 0.4723 -0.6208 0.3562 0.535 0.7661 -0.694 0.7005 -0.1665 -0.002 -0.0017 0.0037 -1.062 -0.925 1.987 -0.379 -0.33 0.709 -0.354 -0.309 0.663 51 H 1 -0.571 -0.464 0.6773 0.6718 0.21 0.7103 -0.4718 0.8606 0.1918 -0.0031 -0.0028 0.0059 -1.639 -1.515 3.153 -0.585 -0.54 1.125 -0.547 -0.505 1.052 52 H 1 -0.3576 -0.5094 0.7827 0.8854 0.0816 0.4576 -0.2969 0.8567 0.4218 -0.0132 -0.012 0.0253 -7.067 -6.426 13.493 -2.522 -2.293 4.815 -2.357 -2.144 4.501 53 H 1 0.9964 -0.0852 0.0 0.0852 0.9964 -0.0032 2.0E-4 0.0032 1.0 -0.8209 0.2044 0.6165 -103.664 25.808 77.857 -36.99 9.209 27.781 -34.579 8.608 25.97 54 Co 59 -0.51 0.8232 0.2496 -0.4822 -0.5139 0.7095 0.7123 0.2415 0.659 -0.0028 -0.0028 0.0056 -0.381 -0.372 0.752 -0.136 -0.133 0.269 -0.127 -0.124 0.251 55 C 13 -0.2894 0.9562 0.0438 0.7036 0.2435 -0.6676 0.649 0.1624 0.7432 -0.002 -0.0019 0.0038 -1.043 -1.002 2.045 -0.372 -0.357 0.73 -0.348 -0.334 0.682 56 H 1 -0.4197 0.8958 0.1466 -0.4389 -0.3416 0.8311 0.7945 0.2844 0.5365 -0.0021 -0.002 0.0041 -1.102 -1.069 2.171 -0.393 -0.381 0.775 -0.368 -0.356 0.724 57 H 1 -0.5839 0.8107 0.0442 -0.5373 -0.4266 0.7276 0.6086 0.4011 0.6846 -0.0035 -0.0034 0.0069 -1.891 -1.814 3.705 -0.675 -0.647 1.322 -0.631 -0.605 1.236 58 H 1 -0.5103 0.8232 -0.2491 0.4822 0.5137 0.7097 0.7121 0.242 -0.659 -0.0028 -0.0028 0.0056 -0.381 -0.371 0.752 -0.136 -0.133 0.268 -0.127 -0.124 0.251 59 C 13 -0.2898 0.9561 -0.0432 0.7038 0.2435 0.6674 -0.6486 -0.163 0.7434 -0.002 -0.0019 0.0038 -1.044 -1.002 2.046 -0.373 -0.358 0.73 -0.348 -0.334 0.683 60 H 1 -0.4197 0.8958 -0.1463 0.439 0.3415 0.8311 0.7944 0.2846 -0.5366 -0.0021 -0.002 0.0041 -1.101 -1.068 2.169 -0.393 -0.381 0.774 -0.367 -0.356 0.723 61 H 1 -1.01925548e-03 9.13862557e-04 -1.55270320e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 8 8 7 7 7 7 7 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 1 27 6 1 1 1 6 1 1 1 -0.001001954 0.003335639 -0.000638316 0.001005787 -0.003341463 -0.000638983 -0.000010004 -0.000004025 -0.004862226 0.003780892 0.003068975 0.000530102 0.002824770 -0.004396865 0.000581723 -0.003801953 -0.003084133 0.000502592 -0.002860467 0.004433592 0.000596743 -0.002396641 -0.000045024 -0.000392449 -0.001638155 -0.000060885 0.000160915 0.000002644 0.000001189 0.001356199 0.001636105 0.000058301 0.000170799 0.002394409 0.000042886 -0.000403144 0.002623275 -0.001353484 -0.001327091 -0.000829706 0.001434693 0.001894505 -0.000726731 0.000520332 0.001328255 -0.001312135 -0.000722041 -0.000261245 -0.000050614 -0.001158085 -0.000705001 0.000855074 -0.000978885 -0.001875882 -0.000986349 -0.001039210 0.001584651 -0.000954873 -0.000575674 0.001081313 -0.001041322 0.001155635 0.000254828 0.000007259 0.000720952 -0.000836808 0.001230972 0.001569400 -0.001587567 -0.002635262 0.001349346 -0.001321451 0.000829447 -0.001439433 0.001887198 0.000727730 -0.000522678 0.001329462 0.001314557 0.000718140 -0.000264476 0.000047050 0.001162854 -0.000697760 -0.000850464 0.000990158 -0.001875435 0.000995909 0.001031387 0.001588172 0.000958938 0.000574838 0.001079149 0.001037616 -0.001156756 0.000255141 -0.000005399 -0.000711883 -0.000837107 -0.001232617 -0.001568924 -0.001596564 -0.001185318 0.000001747 -0.000019463 -0.000000580 -0.000000096 -0.000194881 0.001189004 -0.000001100 -0.000021972 -0.000391980 0.000527665 0.000882802 0.000102093 0.000125490 0.000084426 0.000065295 0.000100918 0.000115932 -0.000054523 0.000316443 0.000314823 -0.000071283 -0.000345316 0.000307934 0.000071153 -0.000175700 0.000011979 0.000098089 -0.000110871 -0.000021003 -0.000193933 -0.000368846 0.000386830 0.000389406 -0.000522193 0.000876167 -0.000101551 -0.000126841 0.000082109 -0.000064254 -0.000102544 0.000114486 0.000054505 -0.000320762 0.000313610 0.000191333 0.000372014 0.000389086 -0.000097170 0.000110798 -0.000020372 -0.000068341 0.000174456 0.000013982 0.000067406 0.000339470 0.000311486 0.000064693 -0.000009164 0.000796447 -0.000176617 0.002865308 0.001289420 -0.000260138 -0.000887738 -0.000160391 0.000179400 -0.000412600 -0.000675722 -0.001009867 -0.000204937 -0.000842035 0.000177241 -0.002856574 0.001274102 0.000256012 0.000888331 -0.000154887 -0.000177967 0.000411581 -0.000672841 0.001010106 0.000202193 -0.000842295 0.004862226 0.001265227 (Enter /ichec/packages/gaussian/09e01/l716.exe) 3.7573 3.7553 3.7554 3.7554 3.7554 3.7554 3.7554 3.7554 3.7554 3.7554 3.7554 3.7554 3.7554 3.7554 3.7554 3.7554 open 1 1 1 -1689.31085793134 -1689.31086219151 -0.000004260179 -1689.31086217857 0.000000012940 -1689.31086222673 -0.000000048159 -1689.31086222882 -0.000000002087 -1689.31086222927 -0.000000000446 -1689.31086222935 -0.000000000085 -1689.31086222936 -0.000000000005 -1689.31086222951 -0.000000000156 -1689.31086222960 -0.000000000092 -1689.31086222961 -0.000000000006 -1689.31086222968 -0.000000000065 -1689.31086222968 -0.000000000005 -1689.31086222963 0.000000000052 -1689.31086223 14 3.7554 1.620719828096e+03 -1.298245446467e+04 5.117223760921e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 1626992 IEndB= 1626992 NGot= 6710886400 MDV= 6709805305 LenX= 6709805305 LenY= 6709276049 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. 3.7554 (Enter /ichec/packages/gaussian/09e01/l716.exe) 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 O O N N N N N 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 H Co C H H H C H H H 17 17 14 14 14 14 14 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 59 13 1 1 1 13 1 1 1 -0.00001 -0.00001 0.08784 0.07042 0.07532 0.07042 0.07532 0.00006 0.00236 0.00055 0.00236 0.00006 0.00043 -0.00141 0.00211 -0.00087 0.00353 0.00229 -0.00157 0.00174 -0.00062 0.00267 0.00100 0.00043 -0.00141 0.00211 -0.00087 0.00353 0.00229 -0.00157 0.00174 -0.00062 0.00267 0.00100 0.00034 -0.00006 0.00034 0.00018 0.00013 0.00017 0.00105 0.00076 0.00020 0.00008 0.00021 0.00018 0.00013 0.00017 0.00105 0.00021 0.00008 0.00020 0.00076 0.00000 0.00006 -0.00000 -0.00001 -0.00000 0.00006 -0.00000 -0.00001 -0.00000 0.00254 0.00255 9.46003 7.58474 8.11262 7.58416 8.11177 0.02412 0.88485 0.20783 0.88487 0.02423 0.16035 -0.52951 0.79120 -0.32462 1.32367 0.85722 -0.58726 0.65383 -0.23278 1.00168 0.37464 0.16031 -0.52919 0.79119 -0.32455 1.32348 0.85698 -0.58722 0.65369 -0.23274 1.00153 0.37473 0.50243 -0.09543 0.50245 0.27017 0.18979 0.25423 1.56796 1.13368 0.30448 0.11567 0.31204 0.27016 0.18976 0.25417 1.56783 0.31198 0.11564 0.30447 1.13336 0.00133 0.02306 -0.00414 -0.00882 -0.00286 0.02307 -0.00414 -0.00883 -0.00287 0.00091 0.00091 3.37557 2.70642 2.89478 2.70622 2.89448 0.00861 0.31574 0.07416 0.31574 0.00865 0.05722 -0.18894 0.28232 -0.11583 0.47232 0.30588 -0.20955 0.23330 -0.08306 0.35743 0.13368 0.05720 -0.18883 0.28232 -0.11581 0.47225 0.30579 -0.20953 0.23325 -0.08305 0.35737 0.13371 0.17928 -0.03405 0.17929 0.09640 0.06772 0.09071 0.55949 0.40453 0.10864 0.04127 0.11134 0.09640 0.06771 0.09069 0.55944 0.11132 0.04126 0.10864 0.40441 0.00048 0.00823 -0.00148 -0.00315 -0.00102 0.00823 -0.00148 -0.00315 -0.00102 0.00085 0.00085 3.15553 2.53000 2.70608 2.52980 2.70580 0.00805 0.29515 0.06932 0.29516 0.00808 0.05349 -0.17663 0.26392 -0.10828 0.44153 0.28594 -0.19589 0.21809 -0.07765 0.33413 0.12497 0.05347 -0.17652 0.26391 -0.10826 0.44146 0.28586 -0.19587 0.21805 -0.07763 0.33407 0.12500 0.16759 -0.03183 0.16760 0.09012 0.06331 0.08480 0.52302 0.37816 0.10156 0.03858 0.10409 0.09012 0.06330 0.08478 0.52297 0.10406 0.03857 0.10156 0.37805 0.00044 0.00769 -0.00138 -0.00294 -0.00095 0.00769 -0.00138 -0.00294 -0.00096 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 0.003927 0.003927 -0.116272 0.095082 0.044198 0.095099 0.044168 -0.006351 -0.006578 -0.006678 -0.006578 -0.006351 0.011221 0.025748 0.008512 0.006302 0.004384 0.002645 0.013887 0.005098 0.001865 0.001266 -0.006051 0.011221 0.025750 0.008514 0.006303 0.004385 0.002649 0.013880 0.005096 0.001863 0.001264 -0.006054 -0.001081 -0.002517 -0.001081 0.005286 0.002412 0.000045 -0.010485 -0.009477 -0.000968 0.000877 0.002962 0.005287 0.002413 0.000046 -0.010483 0.002961 0.000877 -0.000969 -0.009476 -0.794628 0.001442 0.000474 0.001787 0.000435 0.001442 0.000474 0.001787 0.000435 -0.004439 -0.004439 -0.098675 -0.013211 0.033104 -0.013236 0.033124 -0.015523 -0.007680 0.000932 -0.007681 -0.015524 -0.011612 -0.011732 -0.002280 -0.002544 0.001591 0.004319 -0.006384 -0.000836 0.001786 0.005025 0.019471 -0.011612 -0.011733 -0.002282 -0.002545 0.001589 0.004316 -0.006381 -0.000835 0.001787 0.005026 0.019472 -0.003653 -0.002315 -0.003653 -0.002646 -0.000522 0.001342 0.010622 0.015428 0.003553 0.000849 -0.001667 -0.002647 -0.000523 0.001341 0.010624 -0.001666 0.000850 0.003553 0.015425 0.195870 -0.002370 -0.001851 -0.001591 -0.001902 -0.002370 -0.001851 -0.001590 -0.001902 0.000512 0.000512 0.214947 -0.081871 -0.077302 -0.081863 -0.077292 0.021875 0.014258 0.005746 0.014259 0.021875 0.000391 -0.014016 -0.006232 -0.003758 -0.005975 -0.006964 -0.007502 -0.004262 -0.003651 -0.006291 -0.013419 0.000391 -0.014017 -0.006232 -0.003758 -0.005974 -0.006965 -0.007499 -0.004261 -0.003650 -0.006290 -0.013418 0.004734 0.004831 0.004734 -0.002640 -0.001890 -0.001387 -0.000137 -0.005951 -0.002585 -0.001727 -0.001295 -0.002640 -0.001890 -0.001387 -0.000140 -0.001295 -0.001727 -0.002585 -0.005949 0.598758 0.000928 0.001377 -0.000196 0.001467 0.000928 0.001377 -0.000196 0.001467 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 0.000277 0.000276 -0.000383 0.106133 -0.117918 0.106112 -0.117904 -0.000640 -0.000174 0.000646 -0.000174 -0.000639 -0.000514 0.012055 0.006610 0.006764 0.008813 0.023886 -0.014201 -0.007086 -0.006836 -0.008761 -0.019088 -0.000516 0.012049 0.006609 0.006762 0.008813 0.023884 -0.014203 -0.007086 -0.006835 -0.008760 -0.019083 -0.000154 0.000015 -0.000154 0.002373 0.002601 0.003990 0.011415 -0.009651 -0.003656 -0.002761 -0.002934 0.002372 0.002601 0.003990 0.011417 -0.002934 -0.002761 -0.003656 -0.009649 0.076814 0.001427 0.000602 0.001319 0.002628 0.001427 0.000603 0.001319 0.002628 -0.005261 0.005260 -0.000000 0.028554 -0.015163 -0.028556 0.015162 -0.021023 -0.004642 -0.000000 0.004642 0.021023 -0.015700 -0.014022 -0.001412 -0.000311 0.005160 0.010141 -0.018862 -0.003399 -0.002817 0.001314 0.000674 0.015700 0.014020 0.001412 0.000310 -0.005160 -0.010142 0.018860 0.003399 0.002817 -0.001314 -0.000673 -0.003944 -0.000000 0.003944 -0.002492 0.000423 0.002450 0.007868 0.004401 0.000810 -0.000655 -0.003314 0.002492 -0.000423 -0.002451 -0.007868 0.003314 0.000655 -0.000810 -0.004400 0.000005 0.003977 0.002807 0.002603 0.004408 -0.003977 -0.002807 -0.002603 -0.004408 0.000074 -0.000075 0.000004 0.003572 0.028147 -0.003568 -0.028149 0.000731 0.001329 -0.000000 -0.001329 -0.000731 0.000403 0.001302 -0.002672 0.003678 0.001339 0.018600 0.004095 0.003850 -0.000717 0.000392 -0.010100 -0.000405 -0.001303 0.002672 -0.003677 -0.001338 -0.018597 -0.004098 -0.003850 0.000716 -0.000392 0.010099 0.000301 0.000000 -0.000302 -0.000605 0.000458 0.003067 0.020014 -0.014691 -0.001701 0.000454 0.001472 0.000605 -0.000458 -0.003067 -0.020012 -0.001472 -0.000454 0.001701 0.014690 0.000089 0.001289 0.000674 0.000883 0.002853 -0.001289 -0.000674 -0.000883 -0.002853 -0.1213 0.9824 -0.1423 0.5751 0.1864 0.7965 0.809 0.0148 -0.5876 -0.0045 -0.0033 0.0078 0.324 0.237 -0.561 0.116 0.084 -0.2 0.108 0.079 -0.187 1 O 17 -0.1212 0.9824 0.1423 -0.5751 -0.1864 0.7965 0.809 0.0147 0.5876 -0.0045 -0.0033 0.0078 0.324 0.237 -0.561 0.116 0.084 -0.2 0.108 0.079 -0.187 2 O 17 0.9998 0.0218 -0.0 -0.0218 0.9998 -0.0 -0.0 0.0 1.0 -0.1163 -0.0987 0.2149 -4.485 -3.805 8.29 -1.6 -1.358 2.958 -1.496 -1.269 2.765 3 N 14 -0.3865 0.4746 0.7908 -0.3564 0.7139 -0.6027 0.8506 0.5148 0.1067 -0.0937 -0.0692 0.1629 -3.613 -2.669 6.283 -1.289 -0.953 2.242 -1.205 -0.89 2.096 4 N 14 -0.4002 -0.5502 0.7329 0.5744 0.4725 0.6684 0.714 -0.6885 -0.127 -0.0902 -0.0704 0.1606 -3.477 -2.717 6.194 -1.241 -0.969 2.21 -1.16 -0.906 2.066 5 N 14 0.3865 -0.4747 0.7908 -0.3563 0.7139 0.6028 0.8507 0.5147 -0.1068 -0.0937 -0.0692 0.1629 -3.613 -2.669 6.282 -1.289 -0.952 2.242 -1.205 -0.89 2.095 6 N 14 0.4002 0.5502 0.7329 -0.5745 -0.4724 0.6684 0.714 -0.6886 0.127 -0.0901 -0.0704 0.1606 -3.477 -2.716 6.193 -1.241 -0.969 2.21 -1.16 -0.906 2.066 7 N 14 0.8782 0.1076 0.4659 -0.0859 0.994 -0.0677 -0.4704 0.0195 0.8822 -0.0176 -0.0155 0.0331 -2.36 -2.082 4.442 -0.842 -0.743 1.585 -0.787 -0.695 1.482 8 C 13 -0.3863 0.9123 -0.1362 0.8988 0.4055 0.1668 -0.2074 0.058 0.9765 -0.0078 -0.0075 0.0153 -1.047 -1.009 2.056 -0.374 -0.36 0.734 -0.349 -0.337 0.686 9 C 13 0.9965 -0.084 0.0 0.084 0.9965 1.0E-4 -0.0 -1.0E-4 1.0 -0.0067 0.001 0.0057 -0.903 0.132 0.771 -0.322 0.047 0.275 -0.301 0.044 0.257 10 C 13 -0.3857 0.9125 0.1361 0.899 0.4048 -0.1669 0.2074 -0.058 0.9765 -0.0078 -0.0075 0.0153 -1.047 -1.009 2.056 -0.374 -0.36 0.734 -0.349 -0.337 0.686 11 C 13 0.8783 0.1073 -0.466 -0.0856 0.994 0.0676 0.4704 -0.0195 0.8822 -0.0176 -0.0155 0.0331 -2.359 -2.082 4.442 -0.842 -0.743 1.585 -0.787 -0.695 1.482 12 C 13 -0.0054 0.9992 -0.0406 0.5807 0.0362 0.8133 0.8141 -0.0192 -0.5804 -0.0116 -0.0108 0.0224 -1.56 -1.449 3.009 -0.557 -0.517 1.074 -0.52 -0.483 1.004 13 C 13 0.3623 -0.5408 0.7591 -0.038 0.8052 0.5918 0.9313 0.2432 -0.2712 -0.0216 -0.0113 0.033 -2.903 -1.522 4.425 -1.036 -0.543 1.579 -0.968 -0.508 1.476 14 C 13 -0.1636 0.5765 0.8005 -0.4269 0.6902 -0.5843 0.8894 0.4374 -0.1332 -0.0079 -0.0041 0.012 -1.056 -0.551 1.607 -0.377 -0.197 0.573 -0.352 -0.184 0.536 15 C 13 -0.3463 0.7372 -0.5802 -0.3681 0.4621 0.8068 0.8629 0.493 0.1113 -0.0086 -0.0015 0.0101 -1.156 -0.203 1.359 -0.413 -0.072 0.485 -0.386 -0.068 0.453 16 C 13 -0.53 0.3461 0.7741 -0.3838 0.7161 -0.583 0.7562 0.6061 0.2467 -0.0089 -0.0042 0.0131 -1.196 -0.567 1.762 -0.427 -0.202 0.629 -0.399 -0.189 0.588 17 C 13 -0.4502 0.7238 -0.5229 -0.6631 0.1212 0.7386 0.598 0.6793 0.4254 -0.024 -0.013 0.037 -3.217 -1.747 4.964 -1.148 -0.623 1.771 -1.073 -0.583 1.656 18 C 13 0.5661 0.3705 0.7364 0.1034 0.8543 -0.5093 0.8178 -0.3644 -0.4454 -0.0199 -0.0105 0.0305 -2.676 -1.415 4.091 -0.955 -0.505 1.46 -0.893 -0.472 1.365 19 C 13 -0.1939 -0.6727 0.7141 0.5953 0.4979 0.6306 0.7798 -0.5473 -0.3039 -0.007 -0.0044 0.0114 -0.935 -0.595 1.529 -0.334 -0.212 0.546 -0.312 -0.198 0.51 20 C 13 0.5953 0.5153 0.6165 -0.3583 -0.5166 0.7777 0.7192 -0.6839 -0.1229 -0.007 -0.0019 0.0088 -0.935 -0.252 1.187 -0.334 -0.09 0.424 -0.312 -0.084 0.396 21 C 13 -0.508 -0.384 0.771 0.5875 0.5001 0.6361 -0.6299 0.7762 -0.0284 -0.0074 -0.0048 0.0121 -0.987 -0.64 1.626 -0.352 -0.228 0.58 -0.329 -0.213 0.543 22 C 13 0.6014 0.4593 0.6537 -0.6629 -0.1698 0.7292 -0.4459 0.8719 -0.2024 -0.0199 -0.0117 0.0316 -2.67 -1.567 4.237 -0.953 -0.559 1.512 -0.891 -0.523 1.413 23 C 13 -0.0055 0.9991 0.0409 -0.5807 -0.0365 0.8133 0.8141 -0.0192 0.5804 -0.0116 -0.0108 0.0224 -1.56 -1.449 3.009 -0.557 -0.517 1.074 -0.52 -0.483 1.004 24 C 13 -0.3622 0.5407 0.7592 -0.038 0.8053 -0.5916 0.9313 0.2431 0.2711 -0.0216 -0.0113 0.033 -2.903 -1.522 4.425 -1.036 -0.543 1.579 -0.968 -0.508 1.476 25 C 13 0.1636 -0.5765 0.8005 -0.4268 0.6902 0.5843 0.8894 0.4373 0.1332 -0.0079 -0.0041 0.012 -1.056 -0.551 1.607 -0.377 -0.197 0.573 -0.352 -0.184 0.536 26 C 13 -0.3462 0.7372 0.5802 0.368 -0.4622 0.8068 0.8629 0.4929 -0.1113 -0.0086 -0.0015 0.0101 -1.156 -0.203 1.359 -0.412 -0.072 0.485 -0.386 -0.068 0.453 27 C 13 0.53 -0.3462 0.7741 -0.3837 0.7162 0.583 0.7562 0.606 -0.2467 -0.0089 -0.0042 0.0131 -1.195 -0.567 1.762 -0.427 -0.202 0.629 -0.399 -0.189 0.588 28 C 13 -0.4501 0.7238 0.523 0.6631 -0.1213 0.7386 0.5981 0.6793 -0.4254 -0.024 -0.013 0.037 -3.217 -1.747 4.964 -1.148 -0.623 1.771 -1.073 -0.583 1.656 29 C 13 -0.5662 -0.3706 0.7363 0.1034 0.8543 0.5095 0.8178 -0.3646 0.4454 -0.0199 -0.0105 0.0305 -2.676 -1.415 4.091 -0.955 -0.505 1.46 -0.893 -0.472 1.364 30 C 13 0.1939 0.6726 0.7141 -0.5953 -0.4979 0.6306 0.7797 -0.5474 0.3039 -0.007 -0.0044 0.0114 -0.935 -0.595 1.529 -0.333 -0.212 0.546 -0.312 -0.198 0.51 31 C 13 -0.5954 -0.5152 0.6165 0.3583 0.5165 0.7777 0.7191 -0.6839 0.1229 -0.007 -0.0019 0.0088 -0.935 -0.252 1.187 -0.334 -0.09 0.424 -0.312 -0.084 0.396 32 C 13 0.5079 0.3839 0.7711 -0.5876 -0.5001 0.6361 -0.6298 0.7762 0.0284 -0.0074 -0.0048 0.0121 -0.986 -0.64 1.626 -0.352 -0.228 0.58 -0.329 -0.213 0.542 33 C 13 -0.6015 -0.4593 0.6537 0.6629 0.1697 0.7292 -0.4458 0.8719 0.2024 -0.0199 -0.0117 0.0316 -2.67 -1.567 4.237 -0.953 -0.559 1.512 -0.89 -0.523 1.413 34 C 13 0.0174 0.9995 -0.0277 0.8925 -0.0031 0.451 -0.4507 0.0326 0.8921 -0.0037 -0.0031 0.0067 -1.955 -1.64 3.595 -0.698 -0.585 1.283 -0.652 -0.547 1.199 35 H 1 0.9973 -0.0735 0.0 0.0735 0.9973 -0.0 -0.0 0.0 1.0 -0.0025 -0.0023 0.0048 -1.343 -1.234 2.578 -0.479 -0.44 0.92 -0.448 -0.412 0.86 36 H 1 0.0175 0.9995 0.0277 0.8925 -0.0031 -0.451 0.4507 -0.0326 0.8921 -0.0037 -0.0031 0.0067 -1.955 -1.64 3.595 -0.698 -0.585 1.283 -0.652 -0.547 1.199 37 H 1 0.3636 -0.5204 0.7726 -0.0583 0.8151 0.5764 0.9297 0.2546 -0.266 -0.0034 -0.0032 0.0066 -1.817 -1.731 3.548 -0.648 -0.618 1.266 -0.606 -0.577 1.183 38 H 1 -0.3461 0.7109 -0.6122 -0.3806 0.4901 0.7842 0.8575 0.5044 0.101 -0.0022 -0.0018 0.004 -1.165 -0.965 2.13 -0.416 -0.345 0.76 -0.388 -0.322 0.71 39 H 1 -0.4157 0.7111 -0.5671 0.7021 -0.1455 -0.6971 0.5782 0.6879 0.4387 -0.0034 -0.0032 0.0067 -1.834 -1.715 3.549 -0.654 -0.612 1.266 -0.612 -0.572 1.184 40 H 1 -0.5838 0.6328 -0.5088 0.7465 0.172 -0.6427 0.3192 0.755 0.5728 -0.016 -0.0146 0.0306 -8.537 -7.806 16.343 -3.046 -2.785 5.832 -2.848 -2.604 5.451 41 H 1 0.3891 0.5154 0.7635 0.8758 0.0502 -0.4801 -0.2858 0.8555 -0.4318 -0.0136 -0.0124 0.0261 -7.269 -6.639 13.908 -2.594 -2.369 4.963 -2.425 -2.214 4.639 42 H 1 0.5593 0.479 0.6766 -0.6807 -0.2005 0.7046 -0.4731 0.8546 -0.2139 -0.0031 -0.0029 0.006 -1.664 -1.538 3.203 -0.594 -0.549 1.143 -0.555 -0.513 1.068 43 H 1 0.6095 0.4895 0.6237 -0.3642 -0.5259 0.7686 0.7042 -0.6956 -0.1422 -0.002 -0.0017 0.0037 -1.073 -0.922 1.994 -0.383 -0.329 0.712 -0.358 -0.307 0.665 44 H 1 0.5842 0.5541 0.593 -0.0131 0.737 -0.6758 0.8115 -0.387 -0.4378 -0.0032 -0.003 0.0061 -1.699 -1.582 3.281 -0.606 -0.564 1.171 -0.567 -0.528 1.094 45 H 1 -0.3635 0.5204 0.7727 -0.0582 0.8151 -0.5763 0.9298 0.2545 0.266 -0.0034 -0.0032 0.0066 -1.817 -1.731 3.548 -0.648 -0.618 1.266 -0.606 -0.577 1.183 46 H 1 -0.346 0.7109 0.6123 0.3806 -0.4901 0.7842 0.8576 0.5043 -0.101 -0.0022 -0.0018 0.004 -1.165 -0.966 2.13 -0.416 -0.345 0.76 -0.388 -0.322 0.711 47 H 1 -0.4156 0.7111 0.5671 0.7021 -0.1456 0.6971 0.5783 0.6879 -0.4387 -0.0034 -0.0032 0.0067 -1.834 -1.715 3.549 -0.654 -0.612 1.266 -0.612 -0.572 1.184 48 H 1 -0.5838 0.6327 0.5087 0.7465 0.1719 0.6428 0.3193 0.755 -0.5727 -0.016 -0.0146 0.0306 -8.537 -7.805 16.343 -3.046 -2.785 5.831 -2.848 -2.604 5.451 49 H 1 -0.5843 -0.5541 0.5929 -0.0131 0.737 0.6758 0.8114 -0.3871 0.4378 -0.0032 -0.003 0.0061 -1.699 -1.582 3.281 -0.606 -0.564 1.171 -0.567 -0.528 1.094 50 H 1 -0.6096 -0.4894 0.6236 0.3642 0.5258 0.7687 0.7041 -0.6957 0.1423 -0.002 -0.0017 0.0037 -1.073 -0.921 1.994 -0.383 -0.329 0.712 -0.358 -0.307 0.665 51 H 1 -0.5593 -0.4789 0.6766 0.6807 0.2004 0.7046 -0.4731 0.8547 0.2139 -0.0031 -0.0029 0.006 -1.664 -1.538 3.203 -0.594 -0.549 1.143 -0.555 -0.513 1.068 52 H 1 -0.389 -0.5154 0.7636 0.8758 0.0502 0.4801 -0.2857 0.8555 0.4318 -0.0136 -0.0124 0.0261 -7.268 -6.638 13.906 -2.594 -2.369 4.962 -2.424 -2.214 4.639 53 H 1 0.997 -0.0769 0.0 0.0769 0.997 -2.0E-4 0.0 2.0E-4 1.0 -0.8005 0.2018 0.5988 -101.093 25.482 75.611 -36.072 9.093 26.98 -33.721 8.5 25.221 54 Co 59 -0.5147 0.8159 0.2633 -0.4805 -0.5289 0.6996 0.7101 0.2336 0.6643 -0.0029 -0.0028 0.0056 -0.383 -0.373 0.756 -0.137 -0.133 0.27 -0.128 -0.124 0.252 55 C 13 -0.2917 0.9551 0.052 0.7098 0.2526 -0.6576 0.6412 0.1549 0.7516 -0.002 -0.0019 0.0039 -1.066 -1.02 2.087 -0.38 -0.364 0.745 -0.356 -0.34 0.696 56 H 1 -0.4057 0.9032 0.1397 -0.4546 -0.3321 0.8265 0.7929 0.2718 0.5453 -0.002 -0.002 0.004 -1.092 -1.058 2.15 -0.39 -0.378 0.767 -0.364 -0.353 0.717 57 H 1 -0.5696 0.8212 0.0332 -0.5486 -0.4099 0.7287 0.612 0.3969 0.684 -0.0036 -0.0035 0.0071 -1.926 -1.844 3.77 -0.687 -0.658 1.345 -0.643 -0.615 1.258 58 H 1 -0.5148 0.8158 -0.2634 0.4804 0.529 0.6995 0.71 0.2336 -0.6643 -0.0029 -0.0028 0.0056 -0.383 -0.373 0.756 -0.137 -0.133 0.27 -0.128 -0.124 0.252 59 C 13 -0.2918 0.9551 -0.052 0.7098 0.2527 0.6575 -0.6411 -0.155 0.7516 -0.002 -0.0019 0.0039 -1.066 -1.02 2.087 -0.38 -0.364 0.745 -0.356 -0.34 0.696 60 H 1 -0.4058 0.9032 -0.1397 0.4546 0.3321 0.8265 0.7929 0.2719 -0.5453 -0.002 -0.002 0.004 -1.092 -1.058 2.15 -0.39 -0.378 0.767 -0.364 -0.353 0.717 61 H 1 PT226353.800S Sun Aug 6 14:30:36 2017 -19.10436 -19.10436 -14.32084 -14.31443 -14.31442 -14.31021 -14.31021 -10.23351 -10.23350 -10.20270 -10.20269 -10.19681 -10.19681 -10.19409 -10.19409 -10.18005 -10.18004 -10.17782 -10.17782 -10.17012 -10.17012 -10.15832 -10.15476 -10.15476 -10.15352 -10.15352 -10.15066 -10.15065 -10.14797 -10.14797 -10.14599 -10.14599 -10.14576 -10.14576 -10.14367 -10.14367 -3.79837 -2.51504 -2.50607 -2.48873 -1.03948 -1.03871 -0.96780 -0.95680 -0.95315 -0.94706 -0.94586 -0.81738 -0.80802 -0.80030 -0.79858 -0.79710 -0.79677 -0.79559 -0.76850 -0.76056 -0.76007 -0.71872 -0.71022 -0.66733 -0.66614 -0.63859 -0.63456 -0.63398 -0.62927 -0.62544 -0.62361 -0.62313 -0.62267 -0.58973 -0.57462 -0.53655 -0.53058 -0.52788 -0.52423 -0.51692 -0.49525 -0.49088 -0.48733 -0.48383 -0.48368 -0.47279 -0.46850 -0.46557 -0.46209 -0.46164 -0.45599 -0.44958 -0.44925 -0.43993 -0.43958 -0.43165 -0.42947 -0.42947 -0.41912 -0.41700 -0.41525 -0.40762 -0.40523 -0.40095 -0.39911 -0.39554 -0.39293 -0.39055 -0.38926 -0.37833 -0.37305 -0.36556 -0.36329 -0.36145 -0.36018 -0.35549 -0.35396 -0.34657 -0.32680 -0.32390 -0.31943 -0.31493 -0.31143 -0.30239 -0.29545 -0.29251 -0.29136 -0.28886 -0.28770 -0.28103 -0.27397 -0.27090 -0.26876 -0.26591 -0.25854 -0.25567 -0.24623 -0.22885 -0.07782 -0.07379 -0.06810 -0.05590 -0.05319 -0.05193 -0.04885 -0.04550 -0.02895 -0.01759 0.00761 0.02328 0.02823 0.02836 0.05487 0.06498 0.07039 0.08431 0.08486 0.08791 0.09019 0.09440 0.09976 0.10595 0.10839 0.11226 0.11444 0.11883 0.11978 0.12542 0.12564 0.12782 0.13333 0.13713 0.14436 0.14478 0.14807 0.15187 0.15715 0.16184 0.16255 0.16615 0.17012 0.17330 0.17419 0.17732 0.18053 0.18577 0.18700 0.18706 0.19371 0.20152 0.20409 0.20542 0.20945 0.21172 0.21271 0.21907 0.22105 0.22778 0.22873 0.23232 0.23628 0.23736 0.23973 0.24343 0.24988 0.25142 0.25350 0.25418 0.25652 0.25798 0.26031 0.27038 0.27463 0.27601 0.27897 0.28074 0.28561 0.29019 0.29073 0.29730 0.30452 0.31149 0.31202 0.31673 0.31862 0.32061 0.32172 0.32467 0.32785 0.33096 0.34124 0.34693 0.35285 0.35460 0.36079 0.36386 0.36995 0.38160 0.38450 0.38745 0.39504 0.43516 0.45683 0.48028 0.48277 0.49667 0.49951 0.50395 0.50454 0.51129 0.51262 0.52236 0.52347 0.53766 0.53784 0.54171 0.54443 0.54937 0.55806 0.56794 0.56891 0.57524 0.58061 0.58343 0.58648 0.58873 0.59114 0.59535 0.59748 0.60096 0.60216 0.60758 0.60873 0.61298 0.61765 0.62414 0.62858 0.63460 0.63490 0.64299 0.64698 0.65334 0.65958 0.66214 0.66884 0.68288 0.69346 0.70122 0.70495 0.71850 0.71937 0.72700 0.72807 0.73117 0.73324 0.76154 0.76425 0.77319 0.77556 0.78028 0.78169 0.78730 0.79771 0.80312 0.80427 0.81073 0.81223 0.81601 0.81778 0.82046 0.82077 0.82400 0.82448 0.82782 0.82792 0.83340 0.83808 0.83878 0.84334 0.84750 0.85036 0.85247 0.85550 0.85856 0.86988 0.87048 0.87487 0.87920 0.88376 0.88886 0.88936 0.90107 0.90266 0.90655 0.90873 0.91019 0.91311 0.91998 0.92334 0.92978 0.93862 0.95530 0.95912 0.96096 0.96291 0.97018 0.97948 0.99162 0.99445 0.99541 1.00297 1.00558 1.01303 1.02153 1.02195 1.02938 1.02942 1.03521 1.04138 1.04438 1.05299 1.05829 1.06359 1.06961 1.07383 1.08363 1.08609 1.09466 1.09918 1.10080 1.12215 1.12988 1.13086 1.13776 1.14106 1.15694 1.16215 1.16675 1.17101 1.17982 1.19122 1.19127 1.19367 1.21564 1.21655 1.22366 1.22792 1.23019 1.23490 1.24007 1.24168 1.24888 1.26370 1.27120 1.27913 1.28354 1.29013 1.29180 1.29651 1.29891 1.30949 1.32170 1.32692 1.33785 1.34454 1.34909 1.35286 1.35514 1.36592 1.37177 1.37511 1.37791 1.37873 1.38829 1.39005 1.39285 1.39380 1.40099 1.40879 1.41346 1.42081 1.42308 1.43177 1.43340 1.44679 1.45189 1.48184 1.48806 1.49150 1.49400 1.50641 1.51835 1.51851 1.53010 1.54322 1.55741 1.56116 1.56120 1.56928 1.57874 1.59950 1.59975 1.61131 1.61260 1.66302 1.67601 1.69188 1.69245 1.71174 1.71463 1.73083 1.73754 1.74646 1.75628 1.75739 1.76742 1.76775 1.78627 1.78664 1.79552 1.79671 1.80558 1.80623 1.81231 1.82653 1.82938 1.83498 1.83638 1.84511 1.84924 1.85755 1.86702 1.87515 1.87671 1.88752 1.89190 1.89328 1.90089 1.90541 1.90705 1.91735 1.91823 1.91996 1.94972 1.95240 1.95254 1.95673 1.96066 1.97569 1.97874 1.97984 1.98662 1.99032 1.99282 1.99318 1.99833 1.99988 2.00360 2.00492 2.02079 2.02248 2.03156 2.03294 2.03961 2.04270 2.05264 2.05407 2.05849 2.07055 2.07471 2.08263 2.09364 2.10158 2.10904 2.11203 2.11445 2.11529 2.13329 2.13630 2.14651 2.15302 2.15359 2.16070 2.16449 2.17259 2.17794 2.18025 2.18454 2.18976 2.20091 2.20822 2.22289 2.23876 2.24452 2.26162 2.28209 2.28381 2.29677 2.29730 2.30591 2.30767 2.32667 2.32708 2.33574 2.34706 2.34896 2.35558 2.36326 2.36680 2.37778 2.38113 2.38826 2.39439 2.40938 2.41440 2.41488 2.41904 2.42131 2.42556 2.43095 2.43498 2.44548 2.44710 2.45433 2.45848 2.46803 2.47110 2.48086 2.48302 2.49083 2.49445 2.50059 2.50248 2.50895 2.51312 2.52603 2.52834 2.55012 2.55264 2.55445 2.56059 2.56124 2.57006 2.58551 2.58961 2.59337 2.59587 2.59973 2.60333 2.61160 2.61322 2.62111 2.63088 2.63559 2.63923 2.64314 2.64803 2.65272 2.66224 2.66761 2.66805 2.67511 2.68232 2.68276 2.70867 2.71028 2.71487 2.71920 2.72391 2.73520 2.73772 2.74428 2.74799 2.75533 2.75550 2.76636 2.78336 2.79178 2.79420 2.79474 2.83067 2.83862 2.84188 2.86771 2.87369 2.88317 2.88877 2.89473 2.92083 2.92116 2.93552 2.94352 2.95333 2.99855 3.01898 3.03338 3.04578 3.05379 3.06321 3.06666 3.07588 3.08375 3.09219 3.13373 3.14592 3.17438 3.20946 3.23035 3.23361 3.24615 3.27282 3.27325 3.28285 3.28350 3.29033 3.29137 3.31519 3.31722 3.32136 3.32917 3.33677 3.33884 3.34431 3.34498 3.37100 3.39103 3.39361 3.41389 3.47623 3.49730 3.50417 3.50985 3.51220 3.53194 3.53810 3.55020 3.55842 3.86322 3.91448 3.91628 3.91842 3.92463 6.58085 6.60408 6.60911 6.62163 6.63730 6.63823 6.64560 11.63734 -19.10437 -19.10436 -14.31890 -14.31293 -14.31292 -14.30864 -14.30864 -10.23338 -10.23338 -10.20267 -10.20266 -10.19689 -10.19689 -10.19416 -10.19415 -10.18007 -10.18006 -10.17784 -10.17784 -10.17012 -10.17012 -10.15825 -10.15484 -10.15483 -10.15358 -10.15357 -10.15058 -10.15057 -10.14787 -10.14787 -10.14592 -10.14592 -10.14563 -10.14562 -10.14357 -10.14357 -3.65357 -2.35267 -2.35119 -2.34794 -1.03941 -1.03866 -0.96605 -0.95545 -0.95145 -0.94564 -0.94437 -0.81713 -0.80758 -0.79972 -0.79810 -0.79657 -0.79630 -0.79507 -0.76822 -0.76034 -0.75987 -0.71846 -0.71005 -0.66709 -0.66592 -0.63790 -0.63413 -0.63344 -0.62877 -0.62504 -0.62321 -0.62270 -0.62205 -0.58878 -0.57404 -0.53440 -0.52984 -0.52728 -0.52258 -0.51608 -0.49479 -0.49011 -0.48691 -0.48326 -0.48308 -0.47227 -0.46809 -0.46506 -0.46156 -0.46122 -0.45551 -0.44903 -0.44894 -0.43958 -0.43936 -0.42791 -0.42714 -0.42180 -0.41693 -0.41353 -0.40664 -0.40115 -0.40031 -0.39965 -0.39471 -0.39362 -0.39028 -0.38968 -0.38774 -0.37770 -0.37214 -0.36187 -0.35597 -0.35486 -0.34415 -0.32924 -0.32299 -0.31681 -0.31089 -0.30610 -0.30569 -0.30154 -0.29734 -0.29250 -0.28910 -0.28622 -0.27712 -0.27232 -0.27152 -0.26578 -0.26315 -0.25913 -0.25662 -0.25529 -0.24796 -0.10759 -0.07305 -0.07179 -0.06898 -0.06056 -0.05746 -0.05319 -0.05105 -0.04549 -0.04516 -0.04037 -0.02894 -0.01750 0.01285 0.02336 0.02828 0.02944 0.05810 0.06527 0.07329 0.08495 0.08880 0.08983 0.09051 0.09493 0.10011 0.10769 0.10960 0.11346 0.11473 0.11930 0.12054 0.12588 0.12588 0.12824 0.13351 0.13873 0.14466 0.14552 0.14830 0.15241 0.15804 0.16217 0.16282 0.16859 0.17054 0.17433 0.17457 0.17760 0.18172 0.18603 0.18750 0.18753 0.19391 0.20313 0.20465 0.20604 0.21060 0.21304 0.21358 0.22014 0.22149 0.22862 0.22994 0.23266 0.23708 0.23889 0.24030 0.24427 0.25060 0.25270 0.25375 0.25475 0.25738 0.25916 0.26124 0.27140 0.27517 0.27761 0.28290 0.28293 0.28636 0.29127 0.29128 0.29822 0.30496 0.31196 0.31295 0.31805 0.31928 0.32133 0.32373 0.32539 0.32831 0.33309 0.34202 0.34845 0.35652 0.35683 0.36147 0.36431 0.37289 0.38289 0.38810 0.38935 0.39674 0.43801 0.45726 0.48347 0.48505 0.49853 0.50056 0.50493 0.50572 0.51224 0.51340 0.52307 0.52386 0.53828 0.53857 0.54232 0.54581 0.54989 0.55903 0.56923 0.57106 0.57534 0.58159 0.58522 0.58650 0.59229 0.59282 0.59565 0.59828 0.60127 0.60347 0.60797 0.60950 0.61365 0.61899 0.62480 0.62888 0.63530 0.63533 0.64418 0.64752 0.65384 0.65988 0.66273 0.66973 0.68435 0.69398 0.70193 0.70591 0.71934 0.72227 0.72720 0.72878 0.73420 0.73615 0.76191 0.76489 0.77462 0.77591 0.78077 0.78231 0.78744 0.79928 0.80373 0.80637 0.81334 0.81425 0.81885 0.81924 0.82153 0.82178 0.82443 0.82507 0.82832 0.83146 0.83418 0.83882 0.83908 0.84467 0.84858 0.85151 0.85325 0.85671 0.86153 0.87127 0.87314 0.87598 0.88036 0.88499 0.88917 0.89091 0.90297 0.90398 0.90782 0.90935 0.91213 0.91505 0.92142 0.92394 0.93844 0.94174 0.95657 0.96100 0.96161 0.96575 0.97569 0.98011 0.99361 0.99641 0.99725 1.00591 1.00636 1.01785 1.02243 1.03047 1.03106 1.03334 1.03590 1.04234 1.04565 1.05337 1.06201 1.06697 1.08026 1.08317 1.08710 1.08940 1.09571 1.10028 1.10174 1.12362 1.13058 1.13217 1.13897 1.14446 1.15769 1.16275 1.16837 1.17204 1.18121 1.19152 1.19236 1.19496 1.21593 1.21708 1.22529 1.22860 1.23073 1.23616 1.24080 1.24258 1.25095 1.26449 1.27192 1.28045 1.28385 1.29244 1.29249 1.29810 1.30018 1.31037 1.32351 1.32782 1.33809 1.34499 1.35097 1.35348 1.35574 1.36647 1.37227 1.37626 1.37844 1.37923 1.38888 1.39075 1.39355 1.39422 1.40178 1.40923 1.41473 1.42250 1.42360 1.43237 1.43431 1.44789 1.45451 1.48313 1.48927 1.49246 1.49519 1.50726 1.51917 1.51982 1.53221 1.54429 1.55832 1.56148 1.56189 1.57037 1.58143 1.60040 1.60282 1.61301 1.61436 1.66419 1.67785 1.69283 1.69379 1.71449 1.71534 1.73194 1.73915 1.74743 1.75744 1.75884 1.76903 1.76936 1.78682 1.78733 1.79748 1.79751 1.80610 1.80775 1.81317 1.82803 1.83000 1.83744 1.83773 1.84662 1.85071 1.86016 1.86834 1.87592 1.87753 1.88941 1.89292 1.89406 1.90130 1.90567 1.90751 1.91787 1.91902 1.92133 1.95011 1.95304 1.95306 1.95761 1.96198 1.97623 1.97916 1.98071 1.98696 1.99072 1.99333 1.99355 1.99849 2.00017 2.00396 2.00567 2.02298 2.02348 2.03281 2.03424 2.04024 2.04323 2.05362 2.05461 2.05913 2.07251 2.07577 2.08400 2.09442 2.10199 2.10961 2.11269 2.11485 2.11567 2.13498 2.13710 2.14741 2.15315 2.15961 2.16168 2.16505 2.17338 2.17886 2.18056 2.18520 2.19042 2.20166 2.20888 2.22497 2.23927 2.24767 2.26207 2.28280 2.28478 2.29753 2.29820 2.30706 2.30824 2.32784 2.32821 2.33682 2.34757 2.35134 2.35665 2.36375 2.36800 2.37830 2.38192 2.39057 2.39518 2.40991 2.41501 2.41556 2.41920 2.42146 2.42646 2.43156 2.43528 2.44580 2.44740 2.45478 2.45882 2.46838 2.47125 2.48111 2.48336 2.49131 2.49502 2.50102 2.50298 2.50952 2.51357 2.52668 2.53070 2.55044 2.55285 2.55484 2.56116 2.56153 2.57038 2.58589 2.58985 2.59360 2.59622 2.60013 2.60373 2.61188 2.61370 2.62176 2.63127 2.63602 2.63987 2.64444 2.64852 2.65323 2.66314 2.66825 2.66874 2.67623 2.68306 2.68390 2.70919 2.71084 2.71554 2.71987 2.72473 2.73552 2.73795 2.74481 2.74827 2.75569 2.75582 2.76690 2.78378 2.79236 2.79480 2.79534 2.83138 2.83901 2.84274 2.86834 2.87419 2.88388 2.88960 2.89534 2.92115 2.92133 2.93591 2.94434 2.95433 2.99919 3.02036 3.03405 3.04609 3.05476 3.06354 3.06740 3.07689 3.08433 3.09349 3.13484 3.14770 3.17521 3.21032 3.23134 3.23459 3.24703 3.27330 3.27360 3.28300 3.28368 3.29044 3.29145 3.31570 3.31741 3.32148 3.32955 3.33715 3.33926 3.34476 3.34542 3.37136 3.39127 3.39390 3.41413 3.47652 3.49731 3.50422 3.50986 3.51226 3.53220 3.53835 3.55041 3.55864 3.86385 3.91491 3.91663 3.91882 3.92499 6.74529 6.74921 6.76508 6.78126 6.78542 6.78899 6.82438 11.67776 4-A. -5.07549160e-05 1.02935979e-04 -1.52768085e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0001 0.0003 -3.8830 3.8830 -118.8329 -145.4645 -146.2369 10.0845 -0.0002 -0.0011 18.0119 -8.6198 -9.3921 10.0845 -0.0002 -0.0011 0.0083 -0.0091 42.8521 -0.0098 0.0127 7.6633 0.0012 0.0030 -130.2997 -9.8436 -7867.7965 -4120.7033 -3064.5142 367.8769 -0.0189 -310.1345 -0.0215 -0.0031 0.0154 -1482.4056 -1911.9321 -1144.1155 -0.0383 0.0140 196.1809 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 4-A -1689.3108622 3.755369 0. 3.750013 1.905E-9 1.007E-5 13.3940572,-6.4112393,-6.9828179,7.4940416,0.0007934,-0.0009392 C01 [X(C29H25Co1N5O2)] -0.000095 0.0004111 -1.5276808 @ -0.000009229 0.000010880 -0.000001287 0.000010887 -0.000011391 -0.000000486 0.000000593 0.000000318 0.000010850 -0.000017093 0.000002073 0.000021060 -0.000009052 0.000024178 -0.000010936 0.000009755 -0.000006191 0.000018063 0.000006623 -0.000020836 -0.000006707 -0.000004163 0.000012175 0.000007644 0.000008363 -0.000005507 0.000000538 0.000000407 -0.000000184 -0.000009090 -0.000007683 0.000005924 0.000001034 0.000004426 -0.000014987 0.000007461 0.000025482 0.000004601 0.000004856 -0.000022081 -0.000011635 -0.000016300 0.000002489 0.000004701 -0.000011522 -0.000005710 0.000020864 0.000011033 0.000000181 0.000021437 0.000003301 -0.000016082 0.000003139 -0.000002543 -0.000001348 0.000022072 -0.000003803 0.000016637 0.000015892 -0.000011363 0.000015948 0.000005891 0.000003734 0.000011315 -0.000000994 0.000002565 0.000006474 0.000005440 0.000009835 -0.000025507 -0.000001807 0.000003876 0.000022210 0.000011108 -0.000015950 -0.000002174 -0.000004759 -0.000012434 0.000005881 -0.000020713 0.000010983 -0.000000560 -0.000021614 0.000003570 0.000015115 -0.000002322 -0.000002945 -0.000000294 -0.000023614 -0.000005552 -0.000016206 -0.000015971 -0.000010583 -0.000016055 -0.000005976 0.000003557 -0.000010800 0.000000596 0.000002486 -0.000005824 -0.000003202 0.000011424 -0.000001477 0.000007171 -0.000003158 0.000000022 0.000000179 0.000001658 0.000002897 -0.000006212 -0.000003055 -0.000002647 0.000014806 0.000008112 -0.000010732 0.000015163 -0.000000379 -0.000009307 0.000007919 -0.000000734 -0.000002129 0.000000701 0.000001365 0.000011148 0.000001398 -0.000006857 0.000014742 0.000009772 -0.000001203 0.000010416 0.000012663 -0.000000972 0.000007340 0.000010668 0.000000638 0.000002377 -0.000014682 0.000007553 0.000010708 -0.000015117 -0.000000317 0.000009236 -0.000007894 -0.000000723 0.000001016 -0.000000581 0.000001403 -0.000007077 -0.000010704 0.000000501 -0.000010370 -0.000012627 -0.000001101 -0.000014751 -0.000009886 -0.000001314 -0.000009262 -0.000001240 -0.000006974 0.000007988 0.000000161 -0.000005968 0.000002720 0.000000355 0.000000604 -0.000002731 -0.000010939 -0.000000596 0.000002755 -0.000018108 -0.000004509 0.000007542 -0.000016563 0.000003067 -0.000004599 -0.000001332 -0.000000691 0.000001920 0.000010771 -0.000000722 -0.000002719 0.000018070 -0.000004903 -0.000007953 0.000016505 0.000002902 509.2757999999996 AuxInfo=1/0/N:55,59,27,32,16,21,28,33,17,22,10,26,31,15,20,11,9,29,34,18,23,25,30,14,19,12,8,24,13,6,7,4,5,3,2,1;54/E:(1,2)(3,4,5,6)(7,8,9,10)(12,13,14,15)(16,17)(18,19,20,21)(22,23,24,25)(26,27)(28,29)(30,31,32,33)(35,36);/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,30-1,31.2,32-1,33.2,34-1;/rA:62OONNN2NN2C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHCoCHHHCHHH/rB:;;;;;;s3;s8;s9;s10;s3s11;s1s8;s4s13;s14;s15;s16;s4s17;s5s13;s19;s20;s21;s5s22;s2s12;s6s24;s25;s26;s27;s6s28;s7s24;s30;s31;s32;s7s33;s9;s10;s11;s15;s16;s17;s18;s23;s22;s21;s20;s26;s27;s28;s29;s31;s32;s33;s34;s3s4s6;s2;s55;s55;s55;s1;s59;s59;s59;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;