Gaussian 09 GINC-R1I3N5 COULTERG tpssh-Ru-2-H2O-LS-II. ES64L-G09RevE.01 21-Jul-2017 Gaussian 09 30-Nov-2015 ES64L-G09RevE.01 174 174 C1[X(C28H20N6O5Ru)] C1[X(C28H20N6O5Ru)] RTPSSh Gen FOpt #p opt tpssh/gen scrf=(smd,solvent=h2o) pseudo=read 601.4068 0 1 AuxInfo=1/0/N:19,28,21,26,17,30,23,24,16,32,14,12,25,33,11,15,10,13;36,38,34,40,1,3,5,4,56,2;50,52,47,54,45,42,46,44,57,9;58;8/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16,17,18);2*(1,2)(3,4)(5,6)(7,8)(9,10);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13-1,14-1,15-1,16.1,17.1,18.1;2*1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10-1;;/rA:60C3NC3C3C3HHRuNO1OC3O1C3O1C3C3HC3HC3HC3C3NC3HC3HC3HC3NC3HC3HC3HC3HC3HC3C3C3C3HHC3HC3HC3HN2N2OHH/rB:;s2;s3;s1s4;s3;s1;s2;s8;;s8;s10;s12;s11;s14;s14;s16;s17;s17;s19;s19;s21;s21;s23;s8s16s23;s24;s26;s26;s28;s28;s30;s12s30;s8s24s32;s5;s34;s34;s36;s36;s38;s4s38;s40;s9;s42;s42;;s44s45;s46;s45;s47;s47;s50;s50;s52;s44s52;s54;s1s2;s9s45;;s58;s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /ichec/packages/gaussian/09e01/l1.exe "/ichec/work/scratch/tmp/1406414/Gau-38421.inp" -scrdir="/ichec/work/scratch/tmp/1406414/" chk=tpssh-Ru-2-H2O-LS-II.chk nprocshared=24 mem=50GB #p opt tpssh/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=-35/1,2,3 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=7/1,2,3 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-Ru-2-H2O-LS-II. 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 12 14 12 12 12 1 1 102 14 16 16 12 16 12 16 12 12 1 12 1 12 1 12 12 14 12 1 12 1 12 1 12 14 12 1 12 1 12 1 12 1 12 1 12 12 12 12 1 1 12 1 12 1 12 1 14 14 16 1 1 12.0000000 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 101.9037000 14.0030740 15.9949146 15.9949146 12.0000000 15.9949146 12.0000000 15.9949146 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 14.0030740 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 14.0030740 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 14.0030740 14.0030740 15.9949146 1.0078250 1.0078250 0 2 0 0 0 1 1 0 2 0 0 0 0 0 0 0 0 1 0 1 0 1 0 0 2 0 1 0 1 0 1 0 2 0 1 0 1 0 1 0 1 0 1 0 0 0 0 1 1 0 1 0 1 0 1 2 2 0 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 (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 1 1 1 2 2 2 3 3 4 4 5 8 8 8 9 9 10 10 11 12 12 14 14 16 16 17 17 19 19 21 21 23 23 24 24 26 26 28 28 30 30 32 34 34 36 36 38 38 40 42 42 44 44 45 45 45 46 47 47 50 50 52 52 54 58 58 5 7 56 3 8 56 4 6 5 40 34 9 25 33 42 57 12 60 14 13 32 15 16 17 25 18 19 20 21 22 23 24 25 26 33 27 28 29 30 31 32 33 35 36 37 38 39 40 41 43 44 46 54 46 48 57 47 49 50 51 52 53 54 55 59 60 1.421 1.0869 1.313 1.3214 2.1159 1.3705 1.419 1.0844 1.4197 1.4137 1.4119 2.0984 1.9586 2.1285 1.3238 1.368 1.2721 1.7277 1.291 1.259 1.5217 1.2517 1.5123 1.3897 1.3524 1.0836 1.3983 1.0845 1.3935 1.0831 1.3996 1.4747 1.3528 1.3943 1.3761 1.083 1.3916 1.0847 1.3889 1.084 1.3991 1.3509 1.0855 1.3815 1.0852 1.416 1.0854 1.3811 1.0855 1.0842 1.4167 1.4196 1.415 1.4212 1.0872 1.3149 1.4127 1.0856 1.381 1.0854 1.4169 1.0854 1.3803 1.0856 0.9843 0.9858 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 7 3 3 8 2 2 4 3 3 5 1 1 4 2 2 9 9 25 8 8 42 12 10 10 13 11 11 15 14 14 17 16 16 18 17 17 20 19 19 22 21 21 24 23 23 26 8 8 16 24 24 27 26 26 29 28 28 31 12 12 30 8 8 24 5 5 35 34 34 37 36 36 39 4 4 38 9 9 43 42 42 46 46 46 48 44 44 45 46 46 49 47 47 51 50 50 53 44 44 52 1 9 59 10 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 8 8 8 8 8 9 9 9 10 12 12 12 14 14 14 16 16 16 17 17 17 19 19 19 21 21 21 23 23 23 24 24 24 25 25 25 26 26 26 28 28 28 30 30 30 32 32 32 33 33 33 34 34 34 36 36 36 38 38 38 40 40 40 42 42 42 44 44 44 45 45 45 46 46 46 47 47 47 50 50 50 52 52 52 54 54 54 56 57 58 60 7 56 56 8 56 56 4 6 6 5 40 40 4 34 34 25 33 25 33 33 42 57 57 60 13 32 32 15 16 16 17 25 25 18 19 19 20 21 21 22 23 23 24 25 25 26 33 33 16 23 23 27 28 28 29 30 30 31 32 32 30 33 33 24 32 32 35 36 36 37 38 38 39 40 40 38 41 41 43 44 44 46 54 54 48 57 57 45 47 47 49 50 50 51 52 52 53 54 54 52 55 55 2 45 60 58 120.4369 124.0828 115.4803 126.4486 120.2393 113.2872 123.1077 116.7078 120.1845 116.8762 123.2306 119.893 116.0539 123.7888 120.1572 94.4435 90.5429 90.1162 93.5741 79.7885 119.8886 119.2305 120.8785 102.8556 126.1687 117.5587 116.2412 124.4817 116.0447 119.4733 125.0506 114.4146 120.5327 119.7582 118.6662 121.5753 120.1904 119.9676 119.842 120.1548 119.2629 120.5822 126.6512 119.5477 113.79 122.0841 116.0246 121.8783 118.8713 119.0507 122.0227 120.0837 119.5483 120.3641 120.5053 118.6284 120.8597 121.3367 119.578 119.0818 117.6804 119.9976 122.3219 111.229 130.6494 117.9696 119.6031 119.1013 121.2956 119.929 120.793 119.278 119.2344 120.9554 119.8101 119.1 119.6417 121.2582 116.2827 123.0598 120.6573 116.6621 123.3511 119.9868 120.0338 124.6728 115.2934 116.0236 120.021 123.9552 119.5982 119.1612 121.2405 119.9112 120.8373 119.2515 119.244 120.8992 119.8568 119.0943 119.592 121.3136 119.6384 118.6979 106.6064 161.3895 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A107 A108 2 2 8 8 9 9 25 25 -1 -2 184.5597 estimate D2E/DX2|estimate D2E/DX2 183.362 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 7 7 56 56 5 7 8 8 56 56 3 3 56 56 3 3 56 56 3 8 2 2 6 6 3 3 40 40 3 3 5 5 1 1 4 4 25 25 33 33 2 2 9 9 33 33 2 2 9 9 25 25 8 8 57 57 8 42 60 60 12 10 10 13 13 11 11 15 15 14 14 25 25 14 14 17 17 16 16 18 18 17 17 20 20 19 19 22 22 21 21 25 25 21 21 24 24 23 23 33 33 23 23 26 26 24 24 27 27 26 26 29 29 28 28 31 31 12 12 30 30 5 5 35 35 34 34 37 37 36 36 39 39 9 9 43 43 42 42 54 54 42 42 46 46 48 48 57 57 46 48 44 44 45 45 46 46 49 49 47 47 51 51 50 50 53 53 59 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 12 12 12 12 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 19 19 19 19 21 21 21 21 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 26 26 26 26 28 28 28 28 30 30 30 30 32 32 32 32 34 34 34 34 36 36 36 36 38 38 38 38 42 42 42 42 44 44 44 44 44 44 44 44 45 45 45 45 45 45 46 46 46 46 47 47 47 47 50 50 50 50 52 52 52 52 58 5 5 5 5 56 56 3 3 3 3 8 8 8 8 9 9 9 9 56 56 4 4 4 4 5 5 5 5 40 40 40 40 34 34 34 34 9 9 9 9 25 25 25 25 25 25 33 33 33 33 33 33 42 42 42 42 57 57 12 12 60 32 32 32 32 16 16 16 16 17 17 17 17 25 25 25 25 19 19 19 19 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 33 33 33 33 28 28 28 28 30 30 30 30 32 32 32 32 33 33 33 33 36 36 36 36 38 38 38 38 40 40 40 40 44 44 44 44 46 46 46 46 54 54 54 54 46 46 46 46 57 57 47 47 47 47 50 50 50 50 52 52 52 52 54 54 54 54 60 4 34 4 34 2 2 4 6 4 6 25 33 25 33 42 57 42 57 1 1 5 40 5 40 1 34 1 34 38 41 38 41 35 36 35 36 42 57 42 57 16 23 16 23 16 23 24 32 24 32 24 32 43 44 43 44 45 45 13 32 58 30 33 30 33 17 25 17 25 18 19 18 19 8 23 8 23 20 21 20 21 22 23 22 23 24 25 24 25 26 33 26 33 8 16 8 16 27 28 27 28 8 32 8 32 29 30 29 30 31 32 31 32 12 33 12 33 8 24 8 24 37 38 37 38 39 40 39 40 4 41 4 41 46 54 46 54 45 47 45 47 52 55 52 55 44 47 44 47 9 9 49 50 49 50 51 52 51 52 53 54 53 54 44 55 44 55 10 179.6473 -0.2331 -0.341 179.7787 0.0154 -179.9734 177.731 -2.2344 -0.3274 179.7073 -9.7941 70.0057 168.3797 -111.8205 -137.5582 42.7109 39.1457 -140.5852 0.3266 -177.9731 -0.0121 -179.8488 179.9521 0.1154 0.3257 -179.7893 -179.8319 0.0531 179.7958 -0.1679 -0.0361 -179.9999 -0.1532 179.8391 179.9711 -0.0366 -128.4871 50.9519 151.7372 -28.8238 -89.7816 92.8656 86.8564 -90.4963 -179.5328 3.1144 -96.0095 79.3264 87.8814 -96.7827 -1.5922 173.7436 0.1927 -179.6771 -179.2369 0.8932 179.8964 -0.6702 86.9076 -95.2175 53.074 -118.1275 61.7563 59.9599 -120.1563 178.1549 -1.3207 -1.6626 178.8617 0.5044 -179.2887 179.9501 0.157 2.1831 179.4535 -177.3186 -0.0481 179.8098 -0.1551 0.0206 -179.9443 -179.9911 0.0472 0.0439 -179.9178 -178.6444 0.063 1.394 -179.8985 2.415 -178.871 -176.3562 2.3578 177.2019 -0.0638 -3.9314 178.8029 -2.4907 176.7904 178.8702 -1.8487 0.064 -175.9304 178.7809 2.7865 -179.808 -0.729 -0.529 178.55 -178.4257 2.262 0.65 -178.6623 178.547 -1.3339 -0.7809 179.3382 3.8589 178.9357 -176.2629 -1.1861 179.9948 0.0038 -0.0131 179.9959 179.9971 0.013 0.006 -179.978 0.0034 179.9665 -179.9806 -0.0174 -0.4703 179.5934 179.6654 -0.2709 -0.1255 179.9977 179.813 -0.0637 179.995 -0.0779 0.0607 179.9878 -179.6391 0.2323 0.3285 -179.8001 0.056 -179.975 -179.9678 0.0285 0.1657 -179.838 -179.9987 0.0091 -0.0024 -179.9947 180.0 -0.0118 0.0077 179.996 -0.0234 -179.9492 179.9647 0.0389 -92.671 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 352 360 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= 27966 NPrTT= 156736 LenC2= 20840 LenP2D= 64056. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 719 RedAO= T EigKep= 7.36D-05 NBF= 719 NBsUse= 719 1.00D-06 EigRej= -1.00D+00 NBFU= 719 Using GEDIIS/GDIIS optimizer. local minimum Step number 35 out of a maximum of 352 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00049 0.00226 0.00415 0.00605 0.00733 0.00937 0.01089 0.01240 0.01410 0.01473 0.01552 0.01749 0.01774 0.01822 0.01841 0.01859 0.01861 0.01871 0.01887 0.01977 0.01997 0.02010 0.02017 0.02030 0.02035 0.02059 0.02090 0.02109 0.02110 0.02112 0.02127 0.02133 0.02135 0.02145 0.02150 0.02151 0.02166 0.02172 0.02182 0.02200 0.02207 0.02215 0.02218 0.02241 0.02249 0.02299 0.02305 0.02361 0.02410 0.02466 0.04337 0.06171 0.06880 0.07503 0.07851 0.08535 0.09758 0.11016 0.12551 0.13916 0.14138 0.14566 0.15944 0.15985 0.15994 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16002 0.16005 0.16010 0.16018 0.16026 0.16066 0.16165 0.16410 0.18223 0.19487 0.21742 0.21993 0.22001 0.22016 0.22322 0.22486 0.22527 0.23128 0.23233 0.23435 0.23567 0.23853 0.24003 0.24019 0.24325 0.24561 0.24689 0.24774 0.24890 0.24905 0.24977 0.25125 0.25750 0.26232 0.29158 0.29799 0.30213 0.34032 0.35116 0.35142 0.35173 0.35324 0.35333 0.35340 0.35350 0.35351 0.35353 0.35355 0.35370 0.35432 0.35465 0.35511 0.35537 0.35575 0.35642 0.35662 0.35792 0.37336 0.38042 0.38188 0.40265 0.40937 0.41063 0.41289 0.41454 0.41947 0.42211 0.42390 0.42575 0.42706 0.43176 0.43384 0.44090 0.45250 0.46096 0.46374 0.46732 0.47062 0.47345 0.47365 0.47452 0.48270 0.48395 0.49201 0.49780 0.50133 0.51765 0.52386 0.53983 0.58356 0.58951 0.61637 0.62149 0.66330 0.69273 0.73277 0.79533 0.82988 1.63795 1.92411 3.06057 RFO step: Lambda=-4.22324767D-09. 1 2 0.00016610 0.00000002 0.00000002 0.00000001 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 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 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 2.68522 2.05267 2.48726 2.50635 3.94116 2.59226 2.67906 2.04901 2.68817 2.67401 2.66996 3.91587 3.67164 3.97658 2.51060 2.58730 2.41284 3.14322 2.45697 2.38319 2.87034 2.36641 2.84816 2.62769 2.56186 2.04820 2.64679 2.04891 2.63724 2.04708 2.64726 2.77842 2.56257 2.63771 2.61005 2.04719 2.63130 2.04925 2.62874 2.04838 2.64550 2.56167 2.05094 2.61453 2.05050 2.67765 2.05078 2.61350 2.05093 2.04905 2.67575 2.68779 2.67624 2.68585 2.05344 2.49135 2.67164 2.05124 2.61363 2.05081 2.67921 2.05084 2.61206 2.05105 1.87292 1.87885 2.10622 2.16609 2.01087 2.20282 2.09953 1.98037 2.14688 2.03204 2.10426 2.04144 2.14933 2.09241 2.02584 2.15978 2.09757 1.65488 1.57781 1.56278 1.62910 1.39555 2.09699 2.07190 2.11425 1.84249 2.20122 2.05163 2.02943 2.16577 2.02378 2.09362 2.19389 1.98706 2.10211 2.08981 2.07049 2.12286 2.09688 2.09610 2.09021 2.09805 2.08125 2.10388 2.22482 2.08439 1.97369 2.13216 2.02043 2.13015 2.06472 2.08472 2.13202 2.09173 2.08797 2.10335 2.10495 2.06757 2.11053 2.11861 2.09068 2.07377 2.05274 2.09450 2.13585 1.94708 2.27907 2.05260 2.08782 2.07815 2.11721 2.09331 2.10828 2.08160 2.08046 2.11212 2.09061 2.07785 2.08885 2.11649 2.02409 2.14480 2.11429 2.03686 2.15233 2.09399 2.09783 2.17824 2.00712 2.02573 2.09518 2.16227 2.08778 2.07925 2.11616 2.09295 2.10903 2.08120 2.08070 2.11109 2.09140 2.07783 2.08810 2.11725 2.08655 2.06631 1.85875 2.82473 3.21767 3.19445 3.13408 -0.00585 -0.00812 3.13513 0.00166 -3.14052 3.09908 -0.04034 -0.00745 3.13631 -0.21627 1.17924 2.89232 -1.99535 -2.44711 0.69984 0.64119 -2.49505 0.00632 -3.10443 0.00063 -3.13704 3.13997 0.00229 0.00670 -3.13649 -3.13868 0.00132 3.13631 -0.00436 -0.00126 3.14125 -0.00264 3.13944 3.14068 -0.00043 -2.23961 0.89228 2.64881 -0.50249 -1.57402 1.62922 1.51471 -1.56523 -3.13704 0.06620 -1.68274 1.35344 1.52452 -1.72249 -0.02779 3.00839 0.00795 -3.13010 -3.12369 0.02144 3.13473 -0.01667 1.57411 -1.61522 1.01415 -2.14708 0.98024 0.95152 -2.20435 3.09629 -0.02824 -0.04091 3.11775 0.01606 -3.11870 3.13955 0.00479 0.04449 3.12267 -3.08103 -0.00284 3.13641 -0.00315 0.00178 -3.13778 3.13785 -0.00039 -0.00172 -3.13996 -3.11174 0.00242 0.03322 -3.13581 0.06554 -3.10733 -3.05008 0.06024 3.07665 -0.00083 -0.08862 3.11709 -0.05238 3.07193 3.12245 -0.03643 -0.00936 -3.06065 3.10100 0.04970 -3.13599 -0.01168 -0.01180 3.11251 -3.11437 0.04426 0.00988 -3.11467 3.09566 -0.03130 -0.02933 3.12690 0.10993 3.14087 -3.04664 -0.01569 3.14100 -0.00050 -0.00010 3.14158 -3.14153 0.00056 0.00015 -3.14094 0.00033 3.14099 -3.14076 -0.00010 -0.01029 3.13174 3.13502 -0.00614 -0.00425 3.14045 3.13692 -0.00156 -3.14031 -0.00019 0.00172 -3.14133 -3.13263 0.00571 0.00864 -3.13620 0.00152 -3.14038 -3.14061 0.00041 0.00435 -3.13781 -3.14124 0.00054 -0.00023 3.14155 3.14150 -0.00036 0.00010 3.14142 -0.00078 -3.14088 3.14054 0.00044 -1.70492 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-0.00002 -0.00002 -0.00003 -0.00003 0.00001 0.00002 0.00002 0.00003 0.00000 -0.00001 0.00000 -0.00000 0.00003 0.00004 0.00003 0.00004 0.00000 -0.00002 -0.00000 -0.00003 0.00002 0.00001 -0.00000 -0.00001 0.00010 0.00002 0.00009 0.00001 -0.00012 -0.00013 -0.00004 -0.00004 -0.00001 -0.00001 0.00000 0.00000 0.00000 -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 0.00001 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 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00063 2.68522 2.05267 2.48726 2.50635 3.94112 2.59227 2.67907 2.04901 2.68817 2.67401 2.66996 3.91586 3.67165 3.97662 2.51060 2.58730 2.41285 3.14334 2.45695 2.38319 2.87034 2.36643 2.84817 2.62769 2.56186 2.04820 2.64679 2.04891 2.63725 2.04708 2.64726 2.77842 2.56257 2.63771 2.61004 2.04719 2.63130 2.04925 2.62874 2.04838 2.64549 2.56166 2.05094 2.61453 2.05050 2.67765 2.05078 2.61350 2.05093 2.04905 2.67575 2.68779 2.67624 2.68585 2.05343 2.49135 2.67164 2.05124 2.61363 2.05081 2.67921 2.05084 2.61206 2.05105 1.87294 1.87886 2.10622 2.16609 2.01088 2.20282 2.09952 1.98038 2.14688 2.03204 2.10426 2.04144 2.14933 2.09240 2.02584 2.15977 2.09757 1.65490 1.57782 1.56278 1.62906 1.39553 2.09699 2.07191 2.11425 1.84247 2.20123 2.05162 2.02942 2.16578 2.02379 2.09361 2.19389 1.98706 2.10211 2.08981 2.07049 2.12286 2.09688 2.09610 2.09020 2.09805 2.08124 2.10389 2.22483 2.08439 1.97369 2.13216 2.02044 2.13015 2.06471 2.08474 2.13202 2.09174 2.08797 2.10335 2.10494 2.06758 2.11053 2.11861 2.09068 2.07377 2.05278 2.09446 2.13585 1.94708 2.27907 2.05261 2.08782 2.07815 2.11722 2.09331 2.10828 2.08160 2.08046 2.11212 2.09061 2.07784 2.08885 2.11649 2.02409 2.14480 2.11429 2.03686 2.15233 2.09399 2.09782 2.17824 2.00713 2.02573 2.09518 2.16227 2.08778 2.07925 2.11616 2.09295 2.10903 2.08120 2.08070 2.11109 2.09140 2.07783 2.08810 2.11726 2.08655 2.06631 1.85875 2.82457 3.21768 3.19441 3.13404 -0.00589 -0.00810 3.13515 0.00164 -3.14048 3.09906 -0.04038 -0.00746 3.13629 -0.21646 1.17904 2.89211 -1.99557 -2.44731 0.69967 0.64101 -2.49519 0.00633 -3.10441 0.00064 -3.13704 3.13999 0.00231 0.00668 -3.13650 -3.13869 0.00131 3.13631 -0.00437 -0.00126 3.14125 -0.00263 3.13945 3.14068 -0.00042 -2.23958 0.89232 2.64885 -0.50244 -1.57403 1.62922 1.51474 -1.56520 -3.13706 0.06619 -1.68277 1.35341 1.52451 -1.72250 -0.02781 3.00837 0.00798 -3.13007 -3.12368 0.02145 3.13470 -0.01669 1.57397 -1.61531 1.01459 -2.14703 0.98037 0.95161 -2.20417 3.09629 -0.02821 -0.04092 3.11777 0.01609 -3.11867 3.13955 0.00478 0.04446 3.12263 -3.08103 -0.00286 3.13640 -0.00315 0.00178 -3.13777 3.13784 -0.00039 -0.00171 -3.13995 -3.11176 0.00241 0.03320 -3.13582 0.06552 -3.10735 -3.05011 0.06020 3.07665 -0.00081 -0.08860 3.11713 -0.05238 3.07192 3.12245 -0.03644 -0.00933 -3.06061 3.10103 0.04974 -3.13598 -0.01170 -0.01180 3.11249 -3.11435 0.04427 0.00988 -3.11468 3.09577 -0.03127 -0.02923 3.12691 0.10981 3.14074 -3.04667 -0.01574 3.14099 -0.00051 -0.00010 3.14159 -3.14153 0.00056 0.00016 -3.14095 0.00034 3.14100 -3.14076 -0.00010 -0.01029 3.13173 3.13502 -0.00614 -0.00426 3.14045 3.13692 -0.00156 -3.14031 -0.00018 0.00173 -3.14133 -3.13263 0.00571 0.00864 -3.13620 0.00152 -3.14037 -3.14061 0.00042 0.00435 -3.13781 -3.14125 0.00054 -0.00023 3.14156 3.14150 -0.00036 0.00010 3.14142 -0.00078 -3.14088 3.14054 0.00044 -1.70555 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000033 0.000004 0.001040 0.000166 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.884829e-09 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 1 1 1 2 2 2 3 3 4 4 5 8 8 8 9 9 10 10 11 12 12 14 14 16 16 17 17 19 19 21 21 23 23 24 24 26 26 28 28 30 30 32 34 34 36 36 38 38 40 42 42 44 44 45 45 45 46 47 47 50 50 52 52 54 58 58 5 7 56 3 8 56 4 6 5 40 34 9 25 33 42 57 12 60 14 13 32 15 16 17 25 18 19 20 21 22 23 24 25 26 33 27 28 29 30 31 32 33 35 36 37 38 39 40 41 43 44 46 54 46 48 57 47 49 50 51 52 53 54 55 59 60 1.421 1.0862 1.3162 1.3263 2.0856 1.3718 1.4177 1.0843 1.4225 1.415 1.4129 2.0722 1.9429 2.1043 1.3286 1.3691 1.2768 1.6633 1.3002 1.2611 1.5189 1.2523 1.5072 1.3905 1.3557 1.0839 1.4006 1.0842 1.3956 1.0833 1.4009 1.4703 1.3561 1.3958 1.3812 1.0833 1.3924 1.0844 1.3911 1.084 1.3999 1.3556 1.0853 1.3835 1.0851 1.417 1.0852 1.383 1.0853 1.0843 1.4159 1.4223 1.4162 1.4213 1.0866 1.3184 1.4138 1.0855 1.3831 1.0852 1.4178 1.0853 1.3822 1.0854 0.9911 0.9942 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 7 3 3 8 2 2 4 3 3 5 1 1 4 2 2 9 9 25 8 8 42 12 10 10 13 11 11 15 14 14 17 16 16 18 17 17 20 19 19 22 21 21 24 23 23 26 8 8 16 24 24 27 26 26 29 28 28 31 12 12 30 8 8 24 5 5 35 34 34 37 36 36 39 4 4 38 9 9 43 42 42 46 46 46 48 44 44 45 46 46 49 47 47 51 50 50 53 44 44 52 1 9 59 10 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 8 8 8 8 8 9 9 9 10 12 12 12 14 14 14 16 16 16 17 17 17 19 19 19 21 21 21 23 23 23 24 24 24 25 25 25 26 26 26 28 28 28 30 30 30 32 32 32 33 33 33 34 34 34 36 36 36 38 38 38 40 40 40 42 42 42 44 44 44 45 45 45 46 46 46 47 47 47 50 50 50 52 52 52 54 54 54 56 57 58 60 7 56 56 8 56 56 4 6 6 5 40 40 4 34 34 25 33 25 33 33 42 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120.1965 124.8037 114.9997 116.0658 120.0451 123.8888 119.621 119.1321 121.2468 119.9174 120.8384 119.2442 119.2153 120.9564 119.8283 119.051 119.6392 121.3097 119.5503 118.3909 106.4985 161.8449 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A107 2 8 9 25 -1 184.3587 -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 7 7 56 56 5 7 8 8 56 56 3 3 56 56 3 3 56 56 3 8 2 2 6 6 3 3 40 40 3 3 5 5 1 1 4 4 25 25 33 33 2 2 9 9 33 33 2 2 9 9 25 25 8 8 57 57 8 42 60 60 12 10 10 13 13 11 11 15 15 14 14 25 25 14 14 17 17 16 16 18 18 17 17 20 20 19 19 22 22 21 21 25 25 21 21 24 24 23 23 33 33 23 23 26 26 24 24 27 27 26 26 29 29 28 28 31 31 12 12 30 30 5 5 35 35 34 34 37 37 36 36 39 39 9 9 43 43 42 42 54 54 42 42 46 46 48 48 57 57 46 48 44 44 45 45 46 46 49 49 47 47 51 51 50 50 53 53 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 12 12 12 12 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 19 19 19 19 21 21 21 21 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 26 26 26 26 28 28 28 28 30 30 30 30 32 32 32 32 34 34 34 34 36 36 36 36 38 38 38 38 42 42 42 42 44 44 44 44 44 44 44 44 45 45 45 45 45 45 46 46 46 46 47 47 47 47 50 50 50 50 52 52 52 52 5 5 5 5 56 56 3 3 3 3 8 8 8 8 9 9 9 9 56 56 4 4 4 4 5 5 5 5 40 40 40 40 34 34 34 34 9 9 9 9 25 25 25 25 25 25 33 33 33 33 33 33 42 42 42 42 57 57 12 12 60 32 32 32 32 16 16 16 16 17 17 17 17 25 25 25 25 19 19 19 19 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 33 33 33 33 28 28 28 28 30 30 30 30 32 32 32 32 33 33 33 33 36 36 36 36 38 38 38 38 40 40 40 40 44 44 44 44 46 46 46 46 54 54 54 54 46 46 46 46 57 57 47 47 47 47 50 50 50 50 52 52 52 52 54 54 54 54 4 34 4 34 2 2 4 6 4 6 25 33 25 33 42 57 42 57 1 1 5 40 5 40 1 34 1 34 38 41 38 41 35 36 35 36 42 57 42 57 16 23 16 23 16 23 24 32 24 32 24 32 43 44 43 44 45 45 13 32 58 30 33 30 33 17 25 17 25 18 19 18 19 8 23 8 23 20 21 20 21 22 23 22 23 24 25 24 25 26 33 26 33 8 16 8 16 27 28 27 28 8 32 8 32 29 30 29 30 31 32 31 32 12 33 12 33 8 24 8 24 37 38 37 38 39 40 39 40 4 41 4 41 46 54 46 54 45 47 45 47 52 55 52 55 44 47 44 47 9 9 49 50 49 50 51 52 51 52 53 54 53 54 44 55 44 55 179.5697 -0.335 -0.4653 179.6299 0.0949 -179.9384 177.564 -2.3114 -0.427 179.6975 -12.3913 67.5657 165.7177 -114.3253 -140.2091 40.0977 36.7376 -142.9557 0.3622 -177.8708 0.0364 -179.7394 179.9068 0.131 0.3837 -179.7079 -179.8328 0.0756 179.6975 -0.25 -0.072 179.9805 -0.1515 179.8764 179.9475 -0.0247 -128.3201 51.1237 151.7659 -28.7904 -90.1847 93.3473 86.7867 -89.6812 -179.7391 3.7929 -96.4141 77.5464 87.3483 -98.6912 -1.5924 172.3681 0.4555 -179.3417 -178.9745 1.2282 179.6067 -0.9552 90.1898 -92.545 58.1065 -123.0186 56.1637 54.5178 -126.2999 177.4041 -1.6182 -2.344 178.6338 0.9202 -178.6885 179.8829 0.2742 2.5493 178.9161 -176.5297 -0.163 179.7029 -0.1808 0.102 -179.7817 179.7858 -0.0225 -0.0983 -179.9066 -178.2893 0.1387 1.9031 -179.6689 3.7551 -178.037 -174.7566 3.4514 176.2788 -0.0476 -5.0774 178.5962 -3.0012 176.0084 178.903 -2.0874 -0.5361 -175.3624 177.6741 2.8478 -179.6788 -0.6691 -0.676 178.3337 -178.4403 2.5361 0.5661 -178.4575 177.3684 -1.7932 -1.6802 179.1582 6.2984 179.9587 -174.5594 -0.8992 179.9661 -0.0289 -0.0055 179.9995 -179.9963 0.0322 0.0086 -179.9628 0.0191 179.9657 -179.9522 -0.0056 -0.5894 179.4352 179.6236 -0.3518 -0.2437 179.9346 179.7325 -0.0891 -179.9267 -0.0106 0.0988 -179.9852 -179.4866 0.3274 0.4948 -179.6912 0.087 -179.9307 -179.9435 0.0237 0.2495 -179.7832 -179.98 0.0311 -0.0133 179.9978 179.9946 -0.0208 0.0056 179.9902 -0.0447 -179.9593 179.9398 0.0253 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) 8 lanl2dz F 1 1.0 1.2350000000e+00 1.0000000000e+00 1 3 4 5 12 14 16 17 19 21 23 24 26 28 30 32 34 36 38 40 42 44 45 46 47 50 52 54 6-31g(d) 6 7 18 20 22 27 29 31 35 37 39 41 43 48 49 51 53 55 59 60 6-31g(d,p) 10 11 13 15 58 6-31+g(d) 2 9 25 33 56 57 6-31+g(d) 1 6 No pseudopotential on this center. 2 7 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 1 No pseudopotential on this center. 7 1 No pseudopotential on this center. 8 44 16 F and up 0 1 2 2 2 554.3796303 155.1066871 48.4976263 14.7701594 5.2077363 -0.05152700 -20.18165360 -105.99669150 -42.21667880 -3.76750240 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 S - F 0 1 2 2 2 66.7118060 77.3503632 18.3571445 11.8404727 8.1179479 2.95783440 25.37487070 536.12623720 -651.20572210 381.38169430 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 P - F 0 1 2 2 2 54.9937915 13.9399212 15.2118246 10.5460691 7.5539486 4.96515570 23.88615010 464.46313440 -714.44517880 377.55035940 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 D - F 0 1 2 2 60.3444595 45.2100305 19.1190074 4.2712090 3.03529880 23.29017230 146.09266200 28.91297700 0.00000000 0.00000000 0.00000000 0.00000000 9 7 No pseudopotential on this center. 10 8 No pseudopotential on this center. 11 8 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 8 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 8 No pseudopotential on this center. 16 6 No pseudopotential on this center. 17 6 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 6 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 6 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 6 No pseudopotential on this center. 24 6 No pseudopotential on this center. 25 7 No pseudopotential on this center. 26 6 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 6 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 6 No pseudopotential on this center. 31 1 No pseudopotential on this center. 32 6 No pseudopotential on this center. 33 7 No pseudopotential on this center. 34 6 No pseudopotential on this center. 35 1 No pseudopotential on this center. 36 6 No pseudopotential on this center. 37 1 No pseudopotential on this center. 38 6 No pseudopotential on this center. 39 1 No pseudopotential on this center. 40 6 No pseudopotential on this center. 41 1 No pseudopotential on this center. 42 6 No pseudopotential on this center. 43 1 No pseudopotential on this center. 44 6 No pseudopotential on this center. 45 6 No pseudopotential on this center. 46 6 No pseudopotential on this center. 47 6 No pseudopotential on this center. 48 1 No pseudopotential on this center. 49 1 No pseudopotential on this center. 50 6 No pseudopotential on this center. 51 1 No pseudopotential on this center. 52 6 No pseudopotential on this center. 53 1 No pseudopotential on this center. 54 6 No pseudopotential on this center. 55 1 No pseudopotential on this center. 56 7 No pseudopotential on this center. 57 7 No pseudopotential on this center. 58 8 No pseudopotential on this center. 59 1 No pseudopotential on this center. 60 1 No pseudopotential on this center. 0.10000e-02 0.10000e-05 F 1 559 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 60 60 60 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 C28H20N6O5Ru 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 0 601.4068 AuxInfo=1/0/N:19,28,21,26,17,30,23,24,16,32,14,12,25,33,11,15,10,13;36,38,34,40,1,3,5,4,56,2;50,52,47,54,45,42,46,44,57,9;58;8/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16,17,18);2*(1,2)(3,4)(5,6)(7,8)(9,10);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13-1,14-1,15-1,16.1,17.1,18.1;2*1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10-1;;/rA:60C3NC3C3C3HHRuNO1OC3O1C3O1C3C3HC3HC3HC3C3NC3HC3HC3HC3NC3HC3HC3HC3HC3HC3C3C3C3HHC3HC3HC3HN2N2OHH/rB:;s2;s3;s1s4;s3;s1;s2;s8;;s8;s10;s12;s11;s14;s14;s16;s17;s17;s19;s19;s21;s21;s23;s8s16s23;s24;s26;s26;s28;s28;s30;s12s30;s8s24s32;s5;s34;s34;s36;s36;s38;s4s38;s40;s9;s42;s42;;s44s45;s46;s45;s47;s47;s50;s50;s52;s44s52;s54;s1s2;s9s45;;s58;s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1394050 0.0648136 0.0620735 -19.08907 -19.07504 -19.05460 -19.04989 -19.04938 -14.34822 -14.34343 -14.33139 -14.32577 -14.32032 -14.31010 -10.24457 -10.23674 -10.19141 -10.19093 -10.18517 -10.18375 -10.18236 -10.18190 -10.18083 -10.17687 -10.16049 -10.15807 -10.15729 -10.15507 -10.15284 -10.15032 -10.14986 -10.14870 -10.14664 -10.14417 -10.14320 -10.14309 -10.14266 -10.14198 -10.14131 -10.14112 -10.14072 -10.14036 -2.83147 -1.72574 -1.72361 -1.71893 -1.03974 -1.02986 -1.01284 -1.00551 -0.99152 -0.96980 -0.95152 -0.94154 -0.93925 -0.85877 -0.85608 -0.83863 -0.83202 -0.80324 -0.79975 -0.79566 -0.77196 -0.76897 -0.74809 -0.74735 -0.74548 -0.66307 -0.66079 -0.65730 -0.65600 -0.63864 -0.63530 -0.63217 -0.60597 -0.60499 -0.60298 -0.56836 -0.53509 -0.53302 -0.52989 -0.52259 -0.51685 -0.51266 -0.51153 -0.50242 -0.49911 -0.49685 -0.48556 -0.47050 -0.46335 -0.45973 -0.45307 -0.45047 -0.44553 -0.44420 -0.44061 -0.43795 -0.43580 -0.43133 -0.42691 -0.42366 -0.42203 -0.41939 -0.41792 -0.41585 -0.41506 -0.41144 -0.40717 -0.39742 -0.38639 -0.37769 -0.37483 -0.37393 -0.37168 -0.36601 -0.36396 -0.36266 -0.35529 -0.34998 -0.34633 -0.33217 -0.33122 -0.31921 -0.31742 -0.31425 -0.31217 -0.30602 -0.29782 -0.29741 -0.29030 -0.28115 -0.27724 -0.27321 -0.27160 -0.26652 -0.26205 -0.25824 -0.25519 -0.25182 -0.24648 -0.24382 -0.23387 -0.19616 -0.18716 -0.18471 -0.08642 -0.08387 -0.07875 -0.07489 -0.07123 -0.06420 -0.05227 -0.02473 -0.01297 -0.00696 -0.00489 -0.00198 0.01094 0.02138 0.02694 0.03065 0.03245 0.04345 0.04452 0.04839 0.08085 0.08262 0.09220 0.09527 0.10288 0.10470 0.10667 0.10947 0.11077 0.11142 0.11989 0.12633 0.13274 0.13431 0.13877 0.14432 0.14573 0.14898 0.15159 0.15451 0.15672 0.15726 0.16007 0.16167 0.16249 0.16485 0.16776 0.16991 0.17544 0.17797 0.18372 0.18531 0.18999 0.19407 0.19581 0.19756 0.20094 0.20465 0.21146 0.21458 0.21563 0.21986 0.22226 0.22514 0.23422 0.23503 0.23953 0.24167 0.24287 0.24669 0.24919 0.25093 0.25333 0.25575 0.25697 0.26090 0.26599 0.26680 0.27032 0.27581 0.27975 0.28247 0.28437 0.28673 0.28864 0.29549 0.29814 0.30400 0.30469 0.31101 0.31211 0.31294 0.31977 0.32450 0.32496 0.33003 0.33621 0.33808 0.34503 0.34775 0.35348 0.35912 0.36212 0.36675 0.37079 0.37904 0.38109 0.39103 0.39745 0.40260 0.41305 0.42318 0.42852 0.43700 0.44369 0.44806 0.45304 0.46410 0.46639 0.47633 0.48692 0.49134 0.49644 0.50135 0.50586 0.51321 0.52214 0.52446 0.52751 0.53094 0.53918 0.54283 0.54871 0.55347 0.55802 0.56056 0.56264 0.56710 0.58294 0.58724 0.58896 0.59195 0.59570 0.60099 0.60559 0.60919 0.61150 0.61243 0.61605 0.61978 0.62223 0.63067 0.63194 0.63434 0.64210 0.64641 0.65247 0.66161 0.66364 0.67046 0.67292 0.68115 0.68966 0.70062 0.70520 0.71177 0.71618 0.71996 0.72170 0.73228 0.74259 0.74930 0.75635 0.76198 0.77330 0.77778 0.77833 0.78606 0.79459 0.79648 0.80099 0.80678 0.80957 0.81294 0.81523 0.81756 0.82174 0.82319 0.82546 0.82571 0.83042 0.83353 0.83703 0.84218 0.84622 0.84770 0.85267 0.85621 0.86204 0.86932 0.87536 0.87819 0.88344 0.89002 0.89203 0.89451 0.89708 0.90721 0.91001 0.91760 0.92465 0.93877 0.94190 0.94745 0.94788 0.95913 0.96936 0.97664 0.98391 0.98969 0.99749 0.99977 1.00449 1.00844 1.01349 1.02003 1.02546 1.03003 1.03261 1.03785 1.04602 1.05843 1.06584 1.07183 1.07598 1.07913 1.09492 1.09909 1.10592 1.11280 1.11543 1.11998 1.13114 1.13378 1.13940 1.15001 1.15188 1.15879 1.16171 1.16558 1.16964 1.17933 1.18176 1.19291 1.19460 1.19542 1.20250 1.20628 1.20813 1.21132 1.21304 1.21606 1.21969 1.22185 1.23200 1.23604 1.23858 1.24828 1.25008 1.26154 1.26716 1.27082 1.27679 1.27859 1.28247 1.28933 1.29599 1.29976 1.31041 1.31290 1.31620 1.31788 1.32236 1.32744 1.32924 1.33481 1.34171 1.34752 1.35400 1.35973 1.36304 1.36817 1.37586 1.37728 1.37862 1.38397 1.38769 1.38941 1.38984 1.39425 1.39963 1.40042 1.40375 1.41383 1.42533 1.43280 1.43551 1.43617 1.44092 1.44571 1.45316 1.45597 1.46342 1.46418 1.47350 1.48481 1.48537 1.50245 1.50973 1.52820 1.52892 1.54118 1.54845 1.55013 1.56379 1.57661 1.59248 1.61874 1.63214 1.64194 1.67495 1.68134 1.69481 1.69833 1.70589 1.71664 1.72857 1.73224 1.73509 1.74011 1.75069 1.75448 1.76256 1.77114 1.77236 1.77928 1.78305 1.78462 1.79221 1.79490 1.80015 1.80526 1.81173 1.81759 1.82387 1.83262 1.84880 1.85023 1.85252 1.86127 1.86763 1.87162 1.87774 1.88113 1.88347 1.88820 1.89009 1.89506 1.89753 1.90559 1.90641 1.91015 1.91186 1.91371 1.91929 1.93084 1.93615 1.94164 1.95189 1.95364 1.96277 1.96696 1.97030 1.97831 1.98642 1.98711 1.99690 1.99818 1.99929 2.00456 2.00602 2.00750 2.01071 2.01942 2.02668 2.04183 2.04820 2.05281 2.05790 2.06794 2.07293 2.08501 2.08918 2.10128 2.11060 2.11577 2.12749 2.13519 2.14033 2.15249 2.15823 2.17040 2.18022 2.18362 2.19779 2.20464 2.20866 2.21090 2.21892 2.22919 2.23404 2.23664 2.24371 2.25515 2.26109 2.26315 2.27377 2.27416 2.27764 2.27888 2.28860 2.29585 2.29793 2.30522 2.31194 2.31516 2.32151 2.33291 2.33484 2.34119 2.34602 2.35632 2.36164 2.37292 2.37714 2.39639 2.40216 2.40588 2.41005 2.41600 2.41652 2.42073 2.42299 2.43103 2.43508 2.43770 2.44284 2.45061 2.45281 2.46543 2.46954 2.47166 2.47506 2.48193 2.48313 2.48988 2.49856 2.51008 2.51525 2.53036 2.53378 2.53440 2.53890 2.55057 2.55135 2.55926 2.56044 2.56305 2.56628 2.56813 2.57343 2.58054 2.59108 2.61180 2.61722 2.61843 2.62104 2.62271 2.62914 2.63175 2.64894 2.65035 2.65357 2.66019 2.66563 2.67260 2.68403 2.68665 2.69295 2.69374 2.70170 2.71638 2.72094 2.72698 2.72846 2.73265 2.73677 2.74782 2.74968 2.76569 2.76950 2.77293 2.78245 2.79896 2.80963 2.81482 2.82118 2.85514 2.86275 2.86810 2.87727 2.90111 2.91057 2.91568 2.92443 2.94942 2.97491 2.98456 2.99345 2.99479 3.00871 3.03963 3.04727 3.07026 3.07930 3.09564 3.10458 3.10693 3.12383 3.12504 3.13449 3.14213 3.16737 3.18070 3.20017 3.20611 3.21030 3.23200 3.27818 3.28378 3.28475 3.29055 3.29725 3.29914 3.31315 3.33740 3.34600 3.35132 3.39399 3.40245 3.40474 3.44085 3.46526 3.49145 3.50920 3.53264 3.53397 3.60296 3.68520 3.68980 3.76867 3.83299 3.89756 3.92432 3.92546 19.91552 1-A. 3.1272 -4.7494 13.6735 14.8088 -103.9048 -313.2501 -186.6209 -12.4889 0.4470 3.2568 97.3539 -111.9915 14.6377 -12.4889 0.4470 3.2568 -31.6770 -8.8924 99.5168 2.9203 -97.2733 -147.2285 32.1159 -3.3388 192.9720 -26.0693 -9329.8850 -6475.2403 -3527.4649 -330.8196 -124.8256 -182.0623 108.8638 14.3782 -8.3529 -3791.6065 -2761.6629 -1419.1701 64.3089 82.2970 109.9360 C28H20N6O5Ru 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 0 601.4068 AuxInfo=1/0/N:19,28,21,26,17,30,23,24,16,32,14,12,25,33,11,15,10,13;36,38,34,40,1,3,5,4,56,2;50,52,47,54,45,42,46,44,57,9;58;8/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16,17,18);2*(1,2)(3,4)(5,6)(7,8)(9,10);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13-1,14-1,15-1,16.1,17.1,18.1;2*1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10-1;;/rA:60C3NC3C3C3HHRuNO1OC3O1C3O1C3C3HC3HC3HC3C3NC3HC3HC3HC3NC3HC3HC3HC3HC3HC3C3C3C3HHC3HC3HC3HN2N2O3HH/rB:;s2;s3;s1s4;s3;s1;s2;s8;;s8;s10;s12;s11;s14;s14;s16;s17;s17;s19;s19;s21;s21;s23;s8s16s23;s24;s26;s26;s28;s28;s30;s12s30;s8s24s32;s5;s34;s34;s36;s36;s38;s4s38;s40;s9;s42;s42;;s44s45;s46;s45;s47;s47;s50;s50;s52;s44s52;s54;s1s2;s9s45;s8;s58;s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1412093 0.0653821 0.0626839 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 44. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 720 720 720 720 720 MxSgAt= 60 MxSgA2= 60. 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 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= 27966 NPrTT= 156736 LenC2= 20908 LenP2D= 64324. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 719 RedAO= T EigKep= 7.01D-05 NBF= 719 NBsUse= 719 1.00D-06 EigRej= -1.00D+00 NBFU= 719 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 44. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 720 720 720 720 720 MxSgAt= 60 MxSgA2= 60. 1 Closed 1 1 1 -1873.11806699447 -1874.85167265338 -1.733605658907 -1871.06951659760 3.782156055785 -1877.41315811990 -6.343641522303 -1876.99181591279 0.421342207105 -1877.29161570220 -0.299799789410 -1877.79372560319 -0.502109900991 -1877.82800766978 -0.034282066590 -1877.83868836182 -0.010680692038 -1877.83975295455 -0.001064592729 -1877.83985055762 -0.000097603068 -1877.83986005271 -0.000009495090 -1877.83986115168 -0.000001098966 -1877.83986142760 -0.000000275921 -1877.83986144562 -0.000000018028 -1877.83986144807 -0.000000002441 -1877.83986144842 -0.000000000356 -1877.83986144849 -0.000000000066 -1877.83986145 18 1.804183138591e+03 -1.408979690798e+04 5.540634494736e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 1789022 IEndB= 1789022 NGot= 6710886400 MDV= 6709696951 LenX= 6709696951 LenY= 6709114019 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. 1.23032786e+00 -1.86854944e+00 5.37955134e+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 6 7 6 6 6 1 1 44 7 8 8 6 8 6 8 6 6 1 6 1 6 1 6 6 7 6 1 6 1 6 1 6 7 6 1 6 1 6 1 6 1 6 1 6 6 6 6 1 1 6 1 6 1 6 1 7 7 8 1 1 0.003008741 0.000052399 -0.001063526 -0.007382613 0.000983984 -0.000395920 0.002677799 -0.001734909 0.003295301 -0.001110589 -0.000007251 0.000427792 0.000098793 0.000319929 -0.000794454 -0.000590112 0.000078912 0.000059650 -0.000498745 -0.000062834 0.000356993 0.000679310 -0.000762893 0.001419758 0.006424524 0.000498653 0.001372920 -0.003916682 -0.001669059 -0.001992752 -0.000119848 0.008118665 -0.002903386 0.000566320 -0.002262965 0.002180566 0.003282202 0.001732717 -0.000222781 0.000566012 -0.000052573 0.006403991 -0.000194124 -0.002385664 -0.000819496 -0.000311687 -0.002997910 -0.002562539 -0.000050553 -0.000937568 -0.000071248 -0.000050110 -0.000127340 -0.000261064 0.000035005 -0.001077226 0.001312831 -0.000004874 0.000113100 -0.000082299 0.000137128 0.000559618 0.000941916 0.000014039 0.000165745 0.000036163 0.000331030 0.003794486 0.002380903 -0.000312216 -0.003421193 0.001118806 -0.000476771 0.004606493 -0.006804282 0.000108064 -0.000190875 0.001074131 -0.000025113 -0.000255196 0.000032527 0.000194091 0.000855079 0.001904751 -0.000047693 -0.000104481 -0.000081485 0.000353338 0.000841674 -0.000415241 0.000007353 0.000008072 -0.000272291 0.000477909 0.003024685 -0.001908322 -0.001769998 -0.005732960 -0.005678353 -0.000457817 0.000814505 -0.001763011 -0.000003166 -0.000026691 0.000075612 0.001675878 -0.000353138 0.000305193 -0.000073265 -0.000004402 0.000059471 0.001505637 -0.000296515 0.000181996 -0.000066168 0.000041245 -0.000065674 -0.001209023 -0.000511029 0.001622358 0.000029530 0.000026757 -0.000071150 -0.001792058 -0.001267321 -0.003883157 0.000637005 -0.000029598 0.000002710 0.001011068 -0.000023593 -0.000238056 -0.003133908 -0.000016675 0.000065629 -0.000305580 0.000270753 0.000811919 0.000105147 0.000548729 0.001887109 0.000568865 -0.000060127 -0.000229080 0.000011261 -0.000015690 -0.000064462 -0.001591897 -0.000226677 -0.000742588 0.000080981 -0.000012905 -0.000041181 -0.001461098 -0.000152869 -0.000505359 0.000047217 0.000023204 0.000072441 0.001573839 -0.000404013 -0.001357426 -0.000041944 0.000013864 0.000063398 -0.004651412 0.001148364 -0.000891915 0.004629329 0.000508638 0.002197541 -0.002603164 -0.005146168 0.003233101 0.003729221 -0.000170073 -0.000271163 -0.000314409 0.003350112 0.001556187 0.008118665 0.001966490 (Enter /ichec/packages/gaussian/09e01/l716.exe) Closed 1 1 1 -1877.84136951032 -1877.84137540798 -0.000005897667 -1877.84137543732 -0.000000029331 -1877.84137544170 -0.000000004383 -1877.84137544726 -0.000000005563 -1877.84137544732 -0.000000000056 -1877.84137544738 -0.000000000064 -1877.84137544740 -0.000000000019 -1877.84137545 8 1.804124071738e+03 -1.413188339548e+04 5.561773122656e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 1789022 IEndB= 1789022 NGot= 6710886400 MDV= 6709696951 LenX= 6709696951 LenY= 6709114019 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /ichec/packages/gaussian/09e01/l716.exe) PT165713.500S 2017-07-21T15:47:17.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 C N C C C H H Ru N O O C O C O C C H C H C H C C N C H C H C H C N C H C H C H C H C H C C C C H H C H C H C H N N O H H 0.023270 -0.042678 0.028579 0.041217 0.052110 0.215360 0.212836 0.442879 -0.008033 -0.758505 -0.599043 0.606221 -0.716677 0.701474 -0.742903 0.202908 -0.129903 0.196387 -0.146419 0.186343 -0.134571 0.195315 0.237559 0.237226 -0.498598 -0.145066 0.191289 -0.133714 0.184757 -0.136066 0.189068 0.155417 -0.391240 -0.136069 0.180152 -0.130219 0.174750 -0.127210 0.175047 -0.144372 0.181123 0.054706 0.205592 0.030451 0.003996 0.067414 -0.141699 0.203670 0.177275 -0.129703 0.172524 -0.131950 0.173302 -0.141969 0.180948 -0.336257 -0.440919 -0.744743 0.438210 0.469149 -0.00000 -19.08739 -19.07664 -19.05612 -19.05030 -19.04984 -14.34863 -14.34301 -14.33061 -14.32573 -14.32140 -14.31035 -10.24591 -10.23768 -10.19100 -10.19058 -10.18527 -10.18465 -10.18277 -10.18165 -10.18054 -10.17691 -10.16120 -10.15879 -10.15765 -10.15545 -10.15338 -10.15092 -10.15036 -10.14872 -10.14712 -10.14447 -10.14372 -10.14364 -10.14314 -10.14239 -10.14154 -10.14148 -10.14098 -10.14059 -2.83163 -1.72683 -1.72440 -1.71945 -1.03928 -1.02896 -1.01254 -1.00412 -0.98905 -0.96887 -0.95138 -0.94058 -0.93748 -0.85833 -0.85529 -0.83819 -0.83077 -0.80256 -0.79966 -0.79499 -0.77196 -0.76854 -0.74797 -0.74691 -0.74502 -0.66347 -0.66112 -0.65705 -0.65607 -0.63892 -0.63506 -0.63233 -0.60596 -0.60483 -0.60263 -0.56893 -0.53580 -0.53309 -0.52927 -0.52262 -0.51768 -0.51266 -0.51128 -0.50237 -0.49861 -0.49696 -0.48553 -0.47190 -0.46328 -0.46041 -0.45343 -0.45062 -0.44616 -0.44499 -0.44117 -0.43763 -0.43570 -0.43095 -0.42699 -0.42441 -0.42204 -0.41909 -0.41798 -0.41640 -0.41451 -0.41175 -0.40706 -0.39734 -0.38656 -0.37927 -0.37472 -0.37344 -0.37147 -0.36594 -0.36404 -0.36213 -0.35583 -0.35115 -0.34649 -0.33379 -0.33199 -0.31975 -0.31791 -0.31449 -0.31190 -0.30568 -0.29766 -0.29722 -0.29347 -0.28266 -0.27868 -0.27335 -0.27145 -0.26655 -0.26260 -0.25929 -0.25505 -0.25284 -0.24644 -0.24337 -0.23446 -0.19619 -0.18628 -0.18398 -0.08669 -0.08466 -0.07920 -0.07635 -0.07201 -0.06430 -0.05456 -0.01508 -0.01398 -0.00547 -0.00216 0.00153 0.01225 0.02222 0.02725 0.03106 0.03255 0.04276 0.04379 0.04782 0.08088 0.08388 0.09275 0.09521 0.10331 0.10548 0.10682 0.11006 0.11037 0.11204 0.12022 0.12692 0.13316 0.13593 0.13916 0.14449 0.14622 0.14836 0.15119 0.15555 0.15647 0.15819 0.15984 0.16141 0.16261 0.16516 0.16765 0.16962 0.17614 0.17813 0.18281 0.18590 0.19062 0.19418 0.19636 0.19809 0.20144 0.20506 0.21245 0.21467 0.21552 0.22055 0.22164 0.22578 0.23380 0.23507 0.23938 0.24172 0.24289 0.24636 0.25017 0.25175 0.25395 0.25580 0.25739 0.26146 0.26541 0.26646 0.27038 0.27685 0.28143 0.28428 0.28463 0.28722 0.28999 0.29671 0.30307 0.30445 0.30563 0.31031 0.31175 0.31666 0.31930 0.32454 0.32785 0.33005 0.33900 0.34056 0.34632 0.34681 0.35146 0.36048 0.36494 0.36634 0.37116 0.37658 0.38102 0.39274 0.39616 0.40249 0.41339 0.42327 0.42817 0.43702 0.44444 0.44721 0.45241 0.46166 0.46668 0.47830 0.48444 0.48984 0.49497 0.50009 0.50553 0.51807 0.52356 0.52660 0.52906 0.53226 0.53744 0.54445 0.54992 0.55240 0.55794 0.56026 0.56380 0.56824 0.58370 0.58775 0.59133 0.59450 0.59695 0.60066 0.60538 0.60930 0.61191 0.61388 0.61655 0.62162 0.62198 0.63162 0.63286 0.63496 0.64370 0.64731 0.65323 0.66350 0.66448 0.67114 0.67442 0.68361 0.69027 0.70050 0.70425 0.71157 0.71658 0.72156 0.72532 0.73412 0.74346 0.75091 0.75557 0.76431 0.77527 0.77788 0.77994 0.78635 0.79472 0.79820 0.80280 0.80758 0.80984 0.81320 0.81548 0.81851 0.82256 0.82369 0.82549 0.82694 0.83134 0.83487 0.83791 0.84367 0.84726 0.84908 0.85461 0.85860 0.86221 0.87022 0.87686 0.88072 0.88635 0.89110 0.89352 0.89510 0.89930 0.90837 0.91223 0.91816 0.92821 0.94108 0.94400 0.94610 0.94877 0.96177 0.96958 0.97712 0.98487 0.99018 0.99693 0.99833 1.00443 1.00849 1.01734 1.01921 1.02622 1.03297 1.03577 1.04144 1.04594 1.06157 1.06745 1.07322 1.07707 1.08098 1.09696 1.09860 1.10464 1.11541 1.11750 1.12405 1.13233 1.13652 1.13983 1.15452 1.15509 1.15963 1.16318 1.16957 1.17048 1.18036 1.18443 1.19403 1.19715 1.19796 1.20372 1.20674 1.20736 1.21157 1.21378 1.21803 1.22421 1.23041 1.23476 1.23793 1.24106 1.24860 1.25749 1.26598 1.26785 1.27161 1.27781 1.28333 1.28787 1.29137 1.29649 1.30478 1.30956 1.31268 1.31666 1.31909 1.32470 1.33060 1.33135 1.33772 1.33906 1.34974 1.35593 1.35953 1.36503 1.37084 1.37622 1.37941 1.38048 1.38677 1.38751 1.38901 1.38954 1.39448 1.40027 1.40194 1.40669 1.41598 1.42930 1.43106 1.43582 1.43973 1.44184 1.44723 1.45280 1.45843 1.46567 1.46826 1.47715 1.48949 1.49033 1.50743 1.51249 1.52542 1.53309 1.54265 1.54777 1.55210 1.56920 1.57647 1.59523 1.62066 1.64077 1.64995 1.67563 1.68231 1.69307 1.70298 1.70960 1.71704 1.72825 1.73590 1.73605 1.73884 1.75158 1.75534 1.76350 1.77004 1.77162 1.78116 1.78498 1.78768 1.79179 1.79859 1.80207 1.80822 1.81027 1.81794 1.82554 1.83218 1.85009 1.85295 1.85485 1.86101 1.86900 1.87140 1.87750 1.88196 1.88243 1.88967 1.89207 1.89820 1.89943 1.90656 1.90832 1.90979 1.91334 1.91864 1.92141 1.92865 1.93662 1.94707 1.95090 1.95547 1.96449 1.96854 1.97098 1.98082 1.98303 1.98559 1.99655 1.99824 1.99859 2.00413 2.00541 2.00699 2.00919 2.02238 2.02824 2.04526 2.05106 2.05133 2.05832 2.06994 2.07623 2.08150 2.09027 2.10428 2.11191 2.11531 2.12789 2.13497 2.13976 2.15252 2.15962 2.17137 2.17769 2.18327 2.19930 2.20512 2.20839 2.21067 2.22279 2.23007 2.23280 2.23708 2.24420 2.25537 2.26218 2.26611 2.27138 2.27249 2.27730 2.27887 2.28977 2.29480 2.29979 2.30622 2.31266 2.31477 2.31983 2.33319 2.33654 2.34115 2.34962 2.35631 2.36132 2.37689 2.37787 2.39673 2.39899 2.40477 2.40843 2.41624 2.41704 2.42012 2.42976 2.43146 2.43615 2.44110 2.44501 2.45277 2.45525 2.46295 2.46963 2.47278 2.47477 2.48231 2.48405 2.50028 2.50065 2.51483 2.52291 2.52777 2.53204 2.53406 2.53791 2.55038 2.55333 2.55995 2.56302 2.56440 2.56537 2.56766 2.57640 2.57898 2.58765 2.61182 2.61741 2.61876 2.62131 2.62387 2.62638 2.63286 2.64798 2.65328 2.65383 2.66105 2.66464 2.67457 2.68198 2.68365 2.69022 2.69375 2.70067 2.71461 2.71979 2.72721 2.72876 2.73418 2.73632 2.74672 2.74829 2.76523 2.76819 2.77166 2.78019 2.79247 2.80995 2.81630 2.82777 2.85786 2.86662 2.87765 2.89078 2.90389 2.90871 2.91552 2.92655 2.94720 2.97186 2.98121 2.99358 2.99777 3.00641 3.03799 3.04262 3.07393 3.07854 3.09299 3.10285 3.11065 3.12083 3.12095 3.13134 3.13725 3.16728 3.17927 3.19730 3.20397 3.20871 3.23254 3.27880 3.28414 3.28518 3.29071 3.29816 3.30030 3.31286 3.33707 3.34498 3.34940 3.39294 3.40104 3.40396 3.43894 3.46445 3.49267 3.50840 3.53213 3.53337 3.60364 3.68380 3.68804 3.77668 3.82963 3.89338 3.91985 3.92118 20.17365 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 C N C C C H H Ru N O O C O C O C C H C H C H C C N C H C H C H C N C H C H C H C H C H C C C C H H C H C H C H N N O H H 0.023791 -0.045259 0.026444 0.040699 0.051327 0.213718 0.213740 0.499770 -0.022321 -0.763736 -0.605681 0.611629 -0.719528 0.704927 -0.738485 0.204409 -0.129778 0.196595 -0.148597 0.186357 -0.133453 0.195165 0.234621 0.236950 -0.509910 -0.143736 0.191109 -0.134393 0.184806 -0.136559 0.189506 0.158179 -0.413303 -0.135864 0.180699 -0.130701 0.175011 -0.127209 0.175278 -0.144460 0.181523 0.052146 0.206556 0.029991 0.001448 0.067211 -0.141789 0.203633 0.177516 -0.130171 0.172540 -0.132292 0.173274 -0.142161 0.181097 -0.340335 -0.435992 -0.755784 0.439717 0.480120 -0.00000 1.24140143e+00 -1.88748106e+00 5.52132100e+00 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