Gaussian 09 GINC-KIMIK2068 CBGUSER 000235465 EM64L-G09RevD.01 17-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 334.26229999999975 0 1 AuxInfo=1/0/N:15,27,25,26,16,11,9,13,10,8,23,24,18,19,22,17,20,7,6,14,4,21,12,5,3,2,1/E:(3,4)(11,12)/CRV:13.3,14.3,16.3,17.3,20.3,22.3,23.3,27.1/rA:60O1ONCCCCCCCCC3CC3CCC3C3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s5;s4;s7s8;s6;s1s5;s9s12;s7;s5;s11;s14s16;s14;s17;s18;s2s19s20;s3s20;s3;s3;s23;s24;s25s26;s4;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s15;s15;s15;s16;s16;s18;s19;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s2;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27559.inp" -scrdir="/scratch/" chk=000235465.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000235465 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 16 16 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 1 2 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 13 13 14 14 15 15 15 16 16 16 17 18 18 19 19 20 20 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 12 21 58 22 23 24 5 6 9 28 8 12 15 7 11 29 10 14 30 10 31 32 13 33 34 35 36 16 37 38 13 39 40 17 18 41 42 43 17 44 45 19 20 46 21 47 21 22 48 49 25 50 51 26 52 53 27 54 55 27 56 57 59 60 1.2035 1.3805 0.9867 1.5033 1.5012 1.5021 1.5606 1.5317 1.5408 1.1226 1.5326 1.5427 1.5359 1.5588 1.5345 1.116 1.5465 1.5141 1.1226 1.5393 1.1062 1.107 1.5431 1.1009 1.1027 1.1078 1.1086 1.5329 1.1054 1.1068 1.5276 1.1045 1.1032 1.4075 1.4058 1.0977 1.0949 1.0972 1.5058 1.1119 1.1097 1.406 1.3954 1.0966 1.3959 1.0845 1.4104 1.506 1.1154 1.1156 1.5374 1.1124 1.111 1.538 1.1111 1.1115 1.5338 1.1083 1.1046 1.5337 1.1046 1.1086 1.1062 1.1053 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 21 22 22 23 5 5 5 6 6 9 4 4 4 8 8 12 4 4 4 7 7 11 6 6 6 10 10 14 5 5 5 10 10 31 4 4 4 13 13 33 7 7 7 8 8 35 6 6 6 16 16 37 1 1 5 9 9 9 12 12 39 7 7 17 5 5 5 41 41 42 11 11 11 17 17 44 14 14 16 14 14 20 17 17 21 18 18 21 2 2 19 3 3 3 20 20 48 3 3 3 25 25 50 3 3 3 26 26 52 23 23 23 27 27 54 24 24 24 27 27 56 25 25 25 26 26 59 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 58 23 24 24 6 9 28 9 28 28 8 12 15 12 15 15 7 11 29 11 29 29 10 14 30 14 30 30 10 31 32 31 32 32 13 33 34 33 34 34 8 35 36 35 36 36 16 37 38 37 38 38 5 13 13 12 39 40 39 40 40 17 18 18 41 42 43 42 43 43 17 44 45 44 45 45 16 19 19 20 46 46 21 47 47 21 22 22 19 20 20 20 48 49 48 49 49 25 50 51 50 51 51 26 52 53 52 53 53 27 54 55 54 55 55 27 56 57 56 57 57 26 59 60 59 60 60 111.7149 110.6013 109.8111 110.9242 109.8674 104.2322 107.9393 120.3291 107.3209 106.5924 108.0327 100.7835 114.6818 117.1111 110.8455 105.2611 107.0396 112.9748 109.8743 109.1143 109.1492 108.6241 110.9486 110.7476 107.9865 112.7999 107.6148 106.4775 109.9844 110.3926 110.489 110.4645 110.0513 105.3758 103.7951 111.8831 111.6066 111.7514 111.358 106.5626 113.3194 109.3885 109.5312 109.7071 109.0 105.6053 109.8324 110.5463 110.4262 109.8799 110.1373 105.9563 127.1347 124.9811 107.8826 106.5252 111.9478 112.3904 110.0542 110.4192 105.5574 120.9844 119.7445 119.1991 111.151 112.3677 110.8332 107.1734 107.1802 107.9014 113.8383 109.5943 109.3372 108.3149 109.8402 105.585 122.7839 119.8976 117.3116 122.119 120.0281 117.8506 119.2962 120.2557 120.448 117.3113 121.9327 120.7408 121.8344 116.0026 122.1624 110.6587 108.1946 113.053 108.2861 110.0173 106.4198 109.9296 107.5835 112.6595 109.6596 110.0241 106.881 109.7891 112.7842 107.7779 109.8518 109.398 107.1419 111.0962 109.3127 109.6618 109.5861 110.5621 106.5078 111.1113 109.6655 109.2762 110.5803 109.5667 106.526 109.859 110.1502 110.2152 110.1705 110.1872 106.2022 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 58 58 23 23 23 24 24 24 22 22 22 24 24 24 22 22 22 23 23 23 6 6 6 9 9 9 28 28 28 5 5 5 9 9 9 28 28 28 5 5 5 6 6 6 28 28 28 4 4 4 12 12 12 15 15 15 4 4 8 8 15 15 4 4 4 8 8 8 12 12 12 4 4 4 11 11 11 29 29 29 4 4 4 7 7 7 29 29 29 6 6 6 14 14 14 30 30 30 6 6 10 10 30 30 5 5 5 31 31 31 32 32 32 4 4 4 33 33 33 34 34 34 6 6 6 37 37 37 38 38 38 1 1 1 5 5 5 7 7 18 18 7 7 17 17 11 11 44 44 45 45 14 14 16 16 14 14 46 46 17 17 47 47 18 18 22 22 18 18 18 21 21 21 3 3 3 50 50 50 51 51 51 3 3 3 52 52 52 53 53 53 23 23 23 54 54 54 55 55 55 24 24 24 56 56 56 57 57 57 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 13 13 13 13 13 13 17 17 17 17 18 18 18 18 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 22 22 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 19 20 20 48 49 20 48 49 25 50 51 25 50 51 26 52 53 26 52 53 8 12 15 8 12 15 8 12 15 7 11 29 7 11 29 7 11 29 13 33 34 13 33 34 13 33 34 10 31 32 10 31 32 10 31 32 1 13 1 13 1 13 41 42 43 41 42 43 41 42 43 10 14 30 10 14 30 10 14 30 16 37 38 16 37 38 16 37 38 8 35 36 8 35 36 8 35 36 17 18 17 18 17 18 7 35 36 7 35 36 7 35 36 12 39 40 12 39 40 12 39 40 17 44 45 17 44 45 17 44 45 9 39 40 9 39 40 16 19 16 19 20 46 20 46 14 19 14 19 14 19 21 47 21 47 21 22 21 22 2 20 2 20 2 19 2 19 3 48 49 3 48 49 27 54 55 27 54 55 27 54 55 27 56 57 27 56 57 27 56 57 26 59 60 26 59 60 26 59 60 25 59 60 25 59 60 25 59 60 0.5354 -179.7428 -69.0829 172.434 54.8371 168.1689 49.6859 -67.911 178.0826 58.722 -58.82 -59.8199 -179.1805 63.2776 -177.5936 59.5471 -58.5128 59.8493 -63.01 178.9301 -65.814 170.8273 58.3436 163.9772 40.6185 -71.8653 50.9123 -72.4464 175.0699 64.2292 -175.6428 -54.1698 -174.8226 -54.6946 66.7783 -52.8841 67.2439 -171.2832 -36.8311 -157.484 83.2086 -160.5131 78.834 -40.4734 77.1945 -43.4584 -162.7658 58.0769 -64.0703 179.7689 170.8899 48.7428 -67.418 -68.3553 169.4976 53.3368 151.0043 -29.4424 34.1621 -146.2846 -89.4848 90.0685 -66.5588 53.5445 174.3571 56.0933 176.1966 -62.9907 -176.3641 -56.2608 64.5518 -57.0388 176.8936 60.6697 -179.6058 54.3266 -61.8973 61.8308 -64.2368 179.5393 176.272 54.8575 -62.0698 -64.7955 173.79 56.8626 54.0956 -67.3188 175.7538 53.1382 -69.613 175.0821 178.0561 55.305 -59.9999 -64.7965 172.4523 57.1475 -23.8901 159.2204 -148.9175 34.193 93.2648 -83.6247 -53.5438 69.031 -175.7838 68.5607 -168.8645 -53.6793 -175.4963 -52.9216 62.2637 18.0766 -102.2673 139.1289 138.8183 18.4744 -100.1294 -102.1317 137.5244 18.9206 42.8885 -78.5748 166.1384 164.7016 43.2383 -72.0486 -78.9422 159.5946 44.3077 -172.8984 -51.3422 64.7971 7.5363 129.0925 -114.7682 2.7663 -178.2159 179.6725 -1.3097 178.2857 -2.2657 1.3405 -179.2109 -12.2445 168.7138 109.927 -69.1147 -135.2199 45.7384 0.4747 -179.6275 179.5453 -0.5568 -0.4974 -179.0855 -179.9575 1.4545 -179.9098 0.3856 0.1925 -179.5121 179.9013 -0.3779 -1.4928 178.228 -42.5866 75.8408 -168.2316 138.873 -102.6995 13.228 57.4019 -63.6577 179.9226 175.4858 54.4263 -61.9935 -67.2302 171.7103 55.2905 -57.5531 179.8905 63.4677 67.0213 -55.5351 -171.958 -175.6337 61.8099 -54.613 -55.0554 66.4819 -176.6558 65.8433 -172.6194 -55.7571 -177.0538 -55.5165 61.3458 55.1757 -66.3495 176.7928 177.2016 55.6765 -61.1812 -65.6742 172.8006 55.9429 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 360 360 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 60 60 60 1.00e+00 60 T NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 26106 NPrTT= 130971 LenC2= 21817 LenP2D= 66328. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 336 RedAO= T EigKep= 2.81D-04 NBF= 336 NBsUse= 336 1.00D-06 EigRej= -1.00D+00 NBFU= 336 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 360 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00169 0.00195 0.00308 0.00465 0.00491 0.00529 0.00539 0.00588 0.00757 0.00792 0.00902 0.00987 0.01237 0.01354 0.01484 0.01524 0.01595 0.01661 0.01833 0.02014 0.02032 0.02051 0.02081 0.02084 0.02127 0.02307 0.02475 0.02909 0.02935 0.03173 0.03343 0.03736 0.03930 0.03989 0.04044 0.04152 0.04268 0.04387 0.04439 0.04567 0.04739 0.04888 0.04969 0.04996 0.05021 0.05049 0.05124 0.05295 0.05311 0.05369 0.05444 0.05554 0.05624 0.05638 0.05721 0.05817 0.05895 0.06031 0.06099 0.06286 0.06667 0.06691 0.07276 0.07627 0.07908 0.07915 0.07966 0.07970 0.08035 0.08091 0.08383 0.08434 0.08528 0.08610 0.08849 0.09008 0.09159 0.09533 0.09977 0.10594 0.11217 0.11592 0.11985 0.12253 0.12978 0.13593 0.13896 0.14749 0.15156 0.15629 0.15864 0.15984 0.16027 0.16054 0.16091 0.16201 0.16906 0.18205 0.18766 0.18972 0.19672 0.20886 0.21114 0.21654 0.22889 0.23238 0.23945 0.24459 0.24520 0.24917 0.25025 0.25441 0.26051 0.26736 0.27084 0.27396 0.27539 0.27764 0.28021 0.28288 0.28381 0.28553 0.28705 0.28738 0.29054 0.29220 0.29475 0.30913 0.31280 0.31343 0.31434 0.31592 0.31750 0.31917 0.32025 0.32038 0.32088 0.32337 0.32410 0.32484 0.32520 0.32580 0.32631 0.32694 0.32775 0.32824 0.32867 0.32910 0.32969 0.33007 0.33060 0.33081 0.33113 0.33147 0.33173 0.33206 0.33354 0.33433 0.33503 0.33691 0.34031 0.34120 0.34427 0.34800 0.35368 0.39653 0.41476 0.43577 0.44417 0.45664 0.47058 0.48463 0.50170 0.90132 RFO step: Lambda=-1.81001317D-08. 1 2 0.00100435 0.00000064 0.00000023 0.00000002 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 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 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 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 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 2.37065 2.67324 1.86931 2.80208 2.80780 2.80407 2.94853 2.90627 2.93281 2.10968 2.91370 2.91043 2.95591 2.95590 2.91693 2.10043 2.94388 2.90717 2.10948 2.93652 2.09550 2.09010 2.94213 2.08558 2.09040 2.09360 2.08926 2.91477 2.09182 2.09681 2.92483 2.09277 2.08806 2.69416 2.68072 2.08369 2.08802 2.08792 2.88689 2.09883 2.09308 2.67511 2.66516 2.06859 2.66445 2.07905 2.67732 2.88263 2.09571 2.10947 2.91371 2.08800 2.12228 2.91503 2.12277 2.09105 2.92171 2.09339 2.09240 2.92248 2.09241 2.09270 2.09782 2.09118 1.92620 1.95732 1.96663 1.94456 1.95563 1.81786 1.84851 2.11316 1.85830 1.85278 1.90906 1.76481 1.98571 2.04410 1.93073 1.82606 1.88917 1.98461 1.90598 1.90314 1.90078 1.87886 1.96280 1.94223 1.83860 1.98753 1.85195 1.86934 1.92868 1.90353 1.93432 1.90962 1.92386 1.86245 1.79166 1.96670 1.93852 1.95499 1.94064 1.87250 1.97430 1.90754 1.91306 1.92752 1.88592 1.85136 1.92434 1.93227 1.90384 1.91085 1.92324 1.86858 2.20784 2.18594 1.88938 1.84651 1.94745 2.00172 1.88043 1.92770 1.85767 2.10934 2.11137 2.06167 1.94607 1.96497 1.90407 1.87881 1.88695 1.88031 1.97694 1.89740 1.92484 1.89616 1.91384 1.85003 2.13494 2.08060 2.06744 2.15248 2.11344 2.01724 2.11652 2.07751 2.08915 2.04961 2.12536 2.10775 2.13343 2.04430 2.10543 1.96935 1.87996 1.96094 1.89887 1.90257 1.84710 1.93774 1.89107 1.93043 1.92640 1.90642 1.87065 1.93540 1.94223 1.89126 1.90046 1.92113 1.87237 1.93281 1.89819 1.91032 1.91231 1.93114 1.87796 1.93465 1.91007 1.89637 1.93145 1.91031 1.87984 1.92229 1.90707 1.93058 1.90820 1.92837 1.86633 0.04201 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0.00004 0.00007 0.00004 0.00000 0.00002 -0.00001 0.00008 0.00008 0.00009 0.00006 0.00006 0.00007 0.00004 0.00004 0.00005 2.37061 2.67328 1.86931 2.80194 2.80774 2.80397 2.94867 2.90627 2.93282 2.10967 2.91370 2.91031 2.95591 2.95590 2.91696 2.10041 2.94386 2.90712 2.10948 2.93650 2.09551 2.09010 2.94218 2.08557 2.09041 2.09361 2.08928 2.91479 2.09182 2.09680 2.92482 2.09273 2.08808 2.69413 2.68072 2.08368 2.08802 2.08791 2.88689 2.09882 2.09308 2.67513 2.66515 2.06860 2.66445 2.07903 2.67733 2.88269 2.09572 2.10949 2.91373 2.08801 2.12228 2.91505 2.12278 2.09104 2.92171 2.09339 2.09240 2.92248 2.09241 2.09271 2.09782 2.09118 1.92626 1.95735 1.96679 1.94466 1.95565 1.81780 1.84850 2.11318 1.85832 1.85279 1.90901 1.76479 1.98568 2.04410 1.93068 1.82622 1.88917 1.98469 1.90598 1.90314 1.90077 1.87879 1.96276 1.94227 1.83865 1.98749 1.85192 1.86936 1.92863 1.90358 1.93430 1.90967 1.92386 1.86243 1.79173 1.96666 1.93849 1.95500 1.94066 1.87248 1.97419 1.90756 1.91307 1.92754 1.88595 1.85138 1.92434 1.93229 1.90387 1.91086 1.92319 1.86856 2.20791 2.18588 1.88937 1.84652 1.94759 2.00156 1.88055 1.92764 1.85764 2.10938 2.11130 2.06170 1.94601 1.96499 1.90408 1.87883 1.88696 1.88030 1.97692 1.89737 1.92485 1.89621 1.91384 1.85001 2.13492 2.08061 2.06746 2.15247 2.11347 2.01722 2.11647 2.07753 2.08918 2.04959 2.12545 2.10768 2.13343 2.04425 2.10548 1.96943 1.88006 1.96092 1.89883 1.90257 1.84697 1.93780 1.89107 1.93050 1.92637 1.90637 1.87060 1.93540 1.94235 1.89124 1.90040 1.92110 1.87235 1.93281 1.89823 1.91033 1.91230 1.93114 1.87793 1.93463 1.91005 1.89641 1.93147 1.91030 1.87981 1.92228 1.90706 1.93059 1.90823 1.92837 1.86630 0.04147 -3.10871 -1.30579 2.88117 0.85377 2.76616 0.66993 -1.35746 3.02542 0.90723 -1.13837 -1.03464 3.13035 1.08475 -3.03143 1.13349 -0.92113 1.03377 -1.08451 -3.13913 -1.08242 3.03372 1.08619 2.88699 0.71995 -1.22758 0.93688 -1.23017 3.10549 1.03753 -3.12803 -1.02945 -3.08996 -0.97234 1.12625 -0.97579 1.14183 -3.04277 -0.70181 -2.80805 1.37369 -2.92114 1.25580 -0.84564 1.24520 -0.86104 -2.96248 0.98263 -1.11725 3.12057 2.97559 0.87570 -1.16966 -1.21784 2.96546 0.92010 2.68240 -0.46569 0.61034 -2.53774 -1.53405 1.60105 -1.13246 0.98140 3.06785 1.02443 3.13828 -1.05845 -3.04244 -0.92859 1.15786 -0.93672 3.09278 1.07276 -3.10398 0.92552 -1.09450 1.13357 -1.12012 -3.14013 3.03127 0.91403 -1.13781 -1.14211 3.02384 0.97201 0.91742 -1.19982 3.03153 0.90310 -1.25212 3.00890 3.13310 0.97788 -1.04429 -1.09833 3.02963 1.00746 -0.40304 2.78264 -2.64354 0.54214 1.59798 -1.49953 -0.91783 1.22635 -3.03896 1.17841 -2.96060 -0.94272 -3.06186 -0.91768 1.10020 0.40082 -1.63971 2.52969 2.51507 0.47454 -1.63925 -1.67316 2.56949 0.45570 0.79041 -1.31915 2.94274 2.92035 0.81079 -1.21051 -1.31213 2.86149 0.84020 -3.10385 -1.01861 1.00372 0.04413 2.12937 -2.13148 0.06728 -3.09592 -3.11717 0.00282 3.10304 -0.04661 0.00436 3.13790 -0.25918 2.90386 1.85104 -1.26911 -2.41755 0.74549 -0.00276 3.13502 3.11807 -0.02734 -0.01124 -3.12004 3.13800 0.02920 3.12830 -0.00441 -0.00945 3.14103 -3.12208 0.01107 -0.01293 3.12022 -0.42801 1.65740 -2.61946 2.74745 -1.45032 0.55600 0.98415 -1.11816 3.11783 3.08150 0.97919 -1.06801 -1.14933 3.03155 0.98435 -0.98548 -3.12058 1.11432 1.15728 -0.97783 -3.02610 -3.07804 1.07004 -0.97823 -0.93478 1.16161 -3.07156 1.15913 -3.02767 -0.97765 -3.05625 -0.95987 1.09015 0.93629 -1.15939 3.07438 3.05887 0.96319 -1.08623 -1.15523 3.03227 0.98285 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000004 0.004673 0.001004 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.018863e-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 1 2 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 13 13 14 14 15 15 15 16 16 16 17 18 18 19 19 20 20 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 12 21 58 22 23 24 5 6 9 28 8 12 15 7 11 29 10 14 30 10 31 32 13 33 34 35 36 16 37 38 13 39 40 17 18 41 42 43 17 44 45 19 20 46 21 47 21 22 48 49 25 50 51 26 52 53 27 54 55 27 56 57 59 60 1.2545 1.4146 0.9892 1.4828 1.4858 1.4838 1.5603 1.5379 1.552 1.1164 1.5419 1.5401 1.5642 1.5642 1.5436 1.1115 1.5578 1.5384 1.1163 1.5539 1.1089 1.106 1.5569 1.1036 1.1062 1.1079 1.1056 1.5424 1.1069 1.1096 1.5478 1.1074 1.105 1.4257 1.4186 1.1026 1.1049 1.1049 1.5277 1.1107 1.1076 1.4156 1.4103 1.0946 1.41 1.1002 1.4168 1.5254 1.109 1.1163 1.5419 1.1049 1.1231 1.5426 1.1233 1.1065 1.5461 1.1078 1.1072 1.5465 1.1073 1.1074 1.1101 1.1066 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 21 22 22 23 5 5 5 6 6 9 4 4 4 8 8 12 4 4 4 7 7 11 6 6 6 10 10 14 5 5 5 10 10 31 4 4 4 13 13 33 7 7 7 8 8 35 6 6 6 16 16 37 1 1 5 9 9 9 12 12 39 7 7 17 5 5 5 41 41 42 11 11 11 17 17 44 14 14 16 14 14 20 17 17 21 18 18 21 2 2 19 3 3 3 20 20 48 3 3 3 25 25 50 3 3 3 26 26 52 23 23 23 27 27 54 24 24 24 27 27 56 25 25 25 26 26 59 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 58 23 24 24 6 9 28 9 28 28 8 12 15 12 15 15 7 11 29 11 29 29 10 14 30 14 30 30 10 31 32 31 32 32 13 33 34 33 34 34 8 35 36 35 36 36 16 37 38 37 38 38 5 13 13 12 39 40 39 40 40 17 18 18 41 42 43 42 43 43 17 44 45 44 45 45 16 19 19 20 46 46 21 47 47 21 22 22 19 20 20 20 48 49 48 49 49 25 50 51 50 51 51 26 52 53 52 53 53 27 54 55 54 55 55 27 56 57 56 57 57 26 59 60 59 60 60 110.3629 112.1461 112.6796 111.4153 112.0491 104.1555 105.912 121.0751 106.473 106.1564 109.3812 101.1161 113.7726 117.1183 110.6224 104.6258 108.2413 113.7096 109.2045 109.042 108.9069 107.6508 112.46 111.2817 105.344 113.877 106.1087 107.1054 110.505 109.0641 110.8285 109.4134 110.2292 106.7108 102.6544 112.6838 111.0691 112.0127 111.1904 107.2866 113.1188 109.2937 109.6102 110.4387 108.0551 106.075 110.2568 110.7109 109.0817 109.4834 110.1935 107.0618 126.5002 125.245 108.2537 105.7973 111.5807 114.6904 107.7405 110.449 106.4368 120.8562 120.9726 118.1247 111.5019 112.5843 109.095 107.648 108.1141 107.7335 113.2701 108.7129 110.2854 108.6421 109.6547 105.9987 122.323 119.2099 118.4559 123.3282 121.0911 115.5791 121.2677 119.0326 119.6993 117.434 121.774 120.765 122.2364 117.1296 120.6321 112.8357 107.7137 112.3538 108.7974 109.0092 105.831 111.0244 108.3505 110.6055 110.3746 109.2297 107.1804 110.8904 111.2817 108.361 108.8883 110.0727 107.2787 110.7417 108.7585 109.4535 109.5673 110.6459 107.5992 110.8473 109.4389 108.6541 110.6639 109.4526 107.7066 110.139 109.2668 110.6143 109.332 110.4872 106.9327 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 58 58 23 23 23 24 24 24 22 22 22 24 24 24 22 22 22 23 23 23 6 6 6 9 9 9 28 28 28 5 5 5 9 9 9 28 28 28 5 5 5 6 6 6 28 28 28 4 4 4 12 12 12 15 15 15 4 4 8 8 15 15 4 4 4 8 8 8 12 12 12 4 4 4 11 11 11 29 29 29 4 4 4 7 7 7 29 29 29 6 6 6 14 14 14 30 30 30 6 6 10 10 30 30 5 5 5 31 31 31 32 32 32 4 4 4 33 33 33 34 34 34 6 6 6 37 37 37 38 38 38 1 1 1 5 5 5 7 7 18 18 7 7 17 17 11 11 44 44 45 45 14 14 16 16 14 14 46 46 17 17 47 47 18 18 22 22 18 18 18 21 21 21 3 3 3 50 50 50 51 51 51 3 3 3 52 52 52 53 53 53 23 23 23 54 54 54 55 55 55 24 24 24 56 56 56 57 57 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 13 13 13 13 13 13 17 17 17 17 18 18 18 18 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 22 22 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 19 20 20 48 49 20 48 49 25 50 51 25 50 51 26 52 53 26 52 53 8 12 15 8 12 15 8 12 15 7 11 29 7 11 29 7 11 29 13 33 34 13 33 34 13 33 34 10 31 32 10 31 32 10 31 32 1 13 1 13 1 13 41 42 43 41 42 43 41 42 43 10 14 30 10 14 30 10 14 30 16 37 38 16 37 38 16 37 38 8 35 36 8 35 36 8 35 36 17 18 17 18 17 18 7 35 36 7 35 36 7 35 36 12 39 40 12 39 40 12 39 40 17 44 45 17 44 45 17 44 45 9 39 40 9 39 40 16 19 16 19 20 46 20 46 14 19 14 19 14 19 21 47 21 47 21 22 21 22 2 20 2 20 2 19 2 19 3 48 49 3 48 49 27 54 55 27 54 55 27 54 55 27 56 57 27 56 57 27 56 57 26 59 60 26 59 60 26 59 60 25 59 60 25 59 60 25 59 2.4069 -178.0898 -74.798 165.101 48.9336 158.5235 38.4224 -77.7449 173.3526 51.9895 -65.2164 -59.2899 179.3471 62.1412 -173.6968 64.9357 -52.7832 59.2354 -62.1321 -179.851 -62.0238 173.8117 62.2354 165.4068 41.2422 -70.334 53.6721 -70.4925 177.9313 59.4535 -179.2186 -58.9764 -177.032 -55.7041 64.5381 -55.9013 65.4266 -174.3312 -40.2223 -160.8992 78.6923 -167.3808 71.9423 -48.4662 71.3355 -49.3414 -169.7499 56.2927 -64.0188 178.7896 170.4838 50.1724 -67.0192 -69.7909 169.8977 52.706 153.7183 -26.6579 34.9942 -145.382 -87.8671 91.7566 -64.9043 56.2113 175.755 58.6831 179.7987 -60.6576 -174.3356 -53.22 66.3238 -53.6655 177.2049 61.4703 -177.8349 53.0356 -62.699 64.9535 -64.1761 -179.9106 173.6812 52.3744 -65.1871 -65.4387 173.2546 55.6931 52.5664 -68.7404 173.6981 51.7268 -71.7601 172.3807 179.4969 56.0101 -59.8491 -62.9452 173.5679 57.7087 -23.1015 159.4249 -151.4755 31.0508 91.5433 -85.9303 -52.5675 70.2865 -174.1009 67.5345 -169.6115 -53.9989 -175.4144 -52.5604 63.0522 22.9891 -93.9115 144.9738 144.1268 27.2262 -93.8885 -95.8405 147.2589 26.1442 45.2831 -75.5843 168.6022 167.3179 46.4504 -69.363 -75.1831 163.9495 48.136 -177.8731 -58.4112 57.4603 2.4972 121.9591 -122.1693 3.8603 -177.3804 -178.5957 0.1635 177.7897 -2.6844 0.2487 179.7747 -14.8486 166.3832 106.0589 -72.7093 -138.514 42.7178 -0.161 179.6201 178.6465 -1.5725 -0.6436 -178.7666 179.8064 1.6835 179.2359 -0.2503 -0.5436 179.9701 -178.8785 0.6333 -0.7355 178.7762 -24.5981 94.8785 -150.1572 157.3407 -83.1827 31.7816 56.396 -64.0569 178.6459 176.5641 56.1112 -61.186 -65.8381 173.709 56.4118 -56.4628 -178.795 63.8468 66.3018 -56.0304 -173.3886 -176.3595 61.3083 -56.05 -53.5594 66.5534 -175.9873 66.4107 -173.4765 -56.0172 -175.1102 -54.9974 62.4619 53.6409 -66.4325 176.1437 175.2568 55.1834 -62.2404 -66.1924 173.7342 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 334.26229999999975 AuxInfo=1/0/N:15,27,25,26,16,11,9,13,10,8,23,24,18,19,22,17,20,7,6,14,4,21,12,5,3,2,1/E:(3,4)(11,12)/CRV:13.3,14.3,16.3,17.3,20.3,22.3,23.3,27.1/rA:60O1ONCCCCCCCCC3CC3CCC3C3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s5;s4;s7s8;s6;s1s5;s9s12;s7;s5;s11;s14s16;s14;s17;s18;s2s19s20;s3s20;s3;s3;s23;s24;s25s26;s4;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s15;s15;s15;s16;s16;s18;s19;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s2;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2944423 0.1022868 0.0809626 -9.90721 -9.90576 -9.90567 -9.90208 -9.90168 -9.89879 -9.89809 -9.89704 -9.89657 -9.89516 -9.89479 -9.89457 -9.89256 -9.89175 -9.88975 -9.88670 -9.88628 -9.88618 -9.88366 -9.88124 -9.88084 -9.87988 -0.97631 -0.97572 -0.82581 -0.79544 -0.77853 -0.73925 -0.72138 -0.71205 -0.69448 -0.67987 -0.66793 -0.65917 -0.64748 -0.61825 -0.60694 -0.59198 -0.57370 -0.55846 -0.55147 -0.54822 -0.53265 -0.51485 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0.04050 0.02866 -0.02226 0.01148 0.04232 -0.02808 -0.02616 -0.02277 0.04053 0.07722 0.05239 0.01212 -0.00852 0.02677 -0.05492 0.03739 -0.00480 -0.00641 0.01153 0.00911 -0.00719 -0.00083 0.02159 0.02695 -0.02686 -0.03730 -0.08195 0.03810 0.11687 0.09671 0.05833 0.01054 0.00005 -0.00020 0.00004 0.01488 0.00005 0.00220 0.00399 0.00185 -0.00134 0.00270 0.02134 -0.01290 -0.01324 -0.03410 0.00868 0.01108 -0.01864 -0.00233 0.01696 0.00588 0.00936 0.00162 0.01538 0.00935 0.01056 -0.00833 0.02273 -0.01455 -0.01308 -0.00372 0.00072 -0.00176 0.00562 0.00214 0.00036 0.01368 0.01359 -0.04237 0.00420 -0.03780 0.01237 0.04887 0.02637 0.00925 -0.01529 -0.03330 0.02475 -0.05219 0.03281 0.03155 -0.03524 -0.01570 -0.02374 -0.02001 0.00476 -0.01242 0.02275 0.04840 -0.04156 -0.05071 0.02183 0.00971 0.00794 -0.00504 -0.03716 -0.00302 -0.01792 0.00225 -0.00907 0.03246 0.02169 0.01312 -0.01279 -0.00284 -0.02276 0.01118 -0.04492 0.01858 -0.00582 -0.04602 0.02467 -0.02855 0.02531 0.02136 -0.00578 -0.03684 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0.73652 -0.89237 -0.38946 0.24629 -0.70867 -0.27388 -0.74243 0.34456 -0.29464 0.86857 0.36101 -0.21112 -0.38912 0.49347 -0.02680 -0.38839 0.06291 -0.06578 0.00671 -0.19113 -0.26029 -0.40581 0.04689 0.11288 -0.02878 -0.12426 0.33631 0.03857 0.25234 -0.59714 -0.25716 0.34998 0.08908 -0.28119 -0.03496 -0.06463 0.09798 0.23215 0.00203 -0.04701 0.08512 -0.00929 0.38539 -0.17306 0.57712 0.21227 0.29693 -0.60687 0.16902 -0.42317 0.03040 -0.38485 -0.01883 0.08354 -0.26222 0.33769 -0.58082 0.49960 -0.31478 -0.37386 -0.63566 0.45655 0.22304 0.47460 -0.09674 -0.54769 0.56376 0.48525 -0.49891 -0.24165 -0.01746 -0.08512 -0.10540 -0.10712 -1.89228 0.21949 0.28630 0.00767 -0.02549 -0.35090 -0.34837 0.03252 -0.39504 0.97183 0.53120 -1.12825 -1.41399 0.16266 0.56225 0.79220 -0.00560 -0.06875 0.05432 -0.07164 -0.12392 0.00344 0.15192 0.19272 0.18903 0.09334 0.01313 0.44185 -0.22935 -0.33895 -0.13966 -0.30821 -1.02676 -0.08531 0.32794 -0.00513 0.13053 -0.00071 0.00490 -0.09966 0.00064 0.00350 0.00118 -0.01671 0.05829 0.01799 0.02362 -0.02631 -0.00297 0.02482 0.04132 0.02208 -0.06229 -0.00114 0.00481 -0.00680 0.01750 -0.00771 0.01346 0.01061 0.00654 0.08128 0.00414 0.00094 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 58 H 1S 2S 59 H 1S 2S 60 H 1S 2S 1 0.9085 -4.0497 -1.7782 4.5152 -166.9541 -160.6783 -159.9802 16.0231 3.3626 0.8543 -4.4166 1.8592 2.5574 16.0231 3.3626 0.8543 47.2354 -127.5618 18.1790 89.8929 -98.1901 -24.4985 -7.6281 -6.7097 -30.0865 31.3558 -12855.3166 -3918.9843 -791.3681 407.2409 165.4464 -140.8872 58.3615 22.0632 -3.4134 -3080.1948 -2193.3719 -826.6900 -67.2913 -0.2990 -56.4134 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 334.26229999999975 AuxInfo=1/0/N:15,27,25,26,16,11,9,13,10,8,23,24,18,19,22,17,20,7,6,14,4,21,12,5,3,2,1/E:(3,4)(11,12)/CRV:13.3,14.3,16.3,17.3,20.3,22.3,23.3,27.1/rA:60O1ONCCCCCCCCC3CC3CCC3C3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s5;s4;s7s8;s6;s1s5;s9s12;s7;s5;s11;s14s16;s14;s17;s18;s2s19s20;s3s20;s3;s3;s23;s24;s25s26;s4;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s15;s15;s15;s16;s16;s18;s19;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s2;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2771171 0.1039654 0.0798398 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 323 323 323 324 324 MxSgAt= 60 MxSgA2= 60. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 60 60 60 1.00e+00 60 T SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 60 60 60 1.00e+00 60 T SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 60 60 60 1.00e+00 60 T SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 60 60 60 1.00e+00 60 T SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 60 60 60 1.00e+00 60 T SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 60 60 60 1.00e+00 60 T SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 60 60 60 1.00e+00 60 T SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 60 60 60 1.00e+00 60 T SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 60 60 60 1.00e+00 60 T SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 60 60 60 1.00e+00 60 T SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 60 60 60 1.00e+00 60 T NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 26106 NPrTT= 130971 LenC2= 21765 LenP2D= 66044. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 336 RedAO= T EigKep= 2.91D-04 NBF= 336 NBsUse= 336 1.00D-06 EigRej= -1.00D+00 NBFU= 336 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= 324 324 324 325 325 MxSgAt= 60 MxSgA2= 60. 1 Closed 1 0 1 -1137.46137085424 -1137.58962547272 -0.128254618478 -1137.94383245901 -0.354206986294 -1137.96418694071 -0.020354481694 -1138.01200074138 -0.047813800675 -1138.01389245500 -0.001891713617 -1138.01405659636 -0.000164141363 -1138.01410987549 -0.000053279124 -1138.01411469548 -0.000004819994 -1138.01423063151 -0.000115936029 -1138.01428114384 -0.000050512333 -1138.01427923354 0.000001910306 -1138.01428141725 -0.000002183716 -1138.01428146870 -0.000000051451 -1138.01428147030 -0.000000001599 -1138.01428147066 -0.000000000356 -1138.01428147062 0.000000000037 -1138.01428147060 0.000000000017 -1138.01428147 18 1.132938367599e+03 -7.742297694381e+03 2.924213881014e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 361390 IEndB= 361390 NGot= 402653184 MDV= 402421667 LenX= 402421667 LenY= 402308330 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 3.57445445e-01 -1.59325656e+00 -6.99588091e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 8 8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.019570911 0.072434871 0.023966337 0.022383411 -0.012873400 -0.004135772 0.014408713 -0.007678039 -0.000334236 0.001545235 0.002732083 -0.004564840 -0.004926497 -0.002524891 0.015141819 -0.002984667 -0.002519060 0.009426111 -0.003913929 0.000319942 -0.000500049 -0.000437764 0.010752039 0.001626834 -0.001165418 -0.007022509 -0.001379706 0.005923316 0.004316149 0.003646432 -0.002845181 -0.001932486 -0.003147560 0.022292659 -0.059588298 -0.019535223 -0.010210639 -0.008493392 -0.002853183 -0.001277258 0.003464618 0.002887602 0.003751332 -0.002343868 -0.006697977 -0.007521313 -0.009894861 -0.004033323 0.000098180 -0.007008522 -0.002618995 0.000338564 0.006313182 0.003664726 -0.001532814 0.008681005 0.003406780 0.001765984 -0.003912704 -0.000837842 -0.002602195 0.004396959 0.001935430 0.002085473 0.006631466 0.003873922 -0.013071152 0.002039524 0.005019692 -0.012855463 0.003614672 0.004925094 -0.003526575 -0.000062457 -0.004565063 0.002465341 0.002258818 0.005577452 0.000705333 0.005994150 -0.002059003 0.001145455 0.002946582 -0.004955581 -0.000575728 -0.002088464 0.003925274 -0.003441277 0.001838648 -0.005053069 -0.001049824 -0.002416804 0.001138855 0.000696789 0.000414671 -0.000695636 -0.000940638 -0.002061509 0.000418401 0.001043366 0.000280514 -0.002605132 0.001248963 -0.001064653 0.000397486 -0.002982525 0.000892385 -0.000912899 -0.000546969 -0.000655187 -0.001364602 0.000880101 0.002134939 0.002236110 0.000571975 0.001915843 0.002011524 -0.001423881 0.002641998 -0.000901421 0.002512783 -0.000562266 -0.002350945 -0.004907254 -0.002460732 -0.004328546 -0.001117815 0.005208855 0.001048658 -0.001433499 0.000249848 0.000617033 0.001041436 0.000451851 -0.001022463 0.002915043 -0.002225901 -0.001749759 -0.000670963 -0.008946525 -0.003584834 0.001131415 0.003111281 -0.003363327 -0.000994190 0.002463627 -0.000427022 0.003775244 0.001223004 0.001794076 0.005885126 -0.002126338 0.000420940 0.003440056 -0.003044009 -0.003814024 0.000022064 -0.000887491 -0.002609841 0.000445132 -0.001173539 0.001348950 0.000588679 -0.000757336 -0.002322561 0.002384712 0.000187672 0.000808153 -0.000440038 -0.001801761 -0.000653987 -0.000168123 -0.000966659 -0.000666771 0.001726558 -0.002239001 -0.000404808 -0.000083937 0.001421461 -0.000213694 0.072434871 0.008836807 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1138.02711919995 -1138.02713794667 -0.000018746715 -1138.02713779393 0.000000152744 -1138.02713800701 -0.000000213081 -1138.02713802934 -0.000000022333 -1138.02713803111 -0.000000001766 -1138.02713803162 -0.000000000512 -1138.02713803162 -0.000000000003 -1138.02713803 8 1.132102145894e+03 -7.701859683176e+03 2.904404644797e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 361390 IEndB= 361390 NGot= 402653184 MDV= 402421667 LenX= 402421667 LenY= 402308330 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.788381 -18.751980 -13.979558 -9.980000 -9.957318 -9.912648 -9.912472 -9.909378 -9.907254 -9.905640 -9.903744 -9.902780 -9.902679 -9.900834 -9.900232 -9.900063 -9.899026 -9.898950 -9.898208 -9.893557 -9.891386 -9.890625 -9.889837 -9.886710 -9.885310 -9.884318 -9.883851 -0.963891 -0.946796 -0.833773 -0.791394 -0.774683 -0.737399 -0.718312 -0.711595 -0.690960 -0.678065 -0.670383 -0.656912 -0.646809 -0.616918 -0.609048 -0.593305 -0.571221 -0.557406 -0.552478 -0.549360 -0.533019 -0.515953 -0.500493 -0.493078 -0.482001 -0.470642 -0.453701 -0.439087 -0.432982 -0.426928 -0.412682 -0.407412 -0.402375 -0.401655 -0.396083 -0.389669 -0.382802 -0.381503 -0.379694 -0.373593 -0.369075 -0.361205 -0.354246 -0.353027 -0.348143 -0.344582 -0.344199 -0.337550 -0.335409 -0.332241 -0.329673 -0.321013 -0.320624 -0.313147 -0.309389 -0.305673 -0.298505 -0.294814 -0.294181 -0.292573 -0.284408 -0.283640 -0.275207 -0.272273 -0.266056 -0.264563 -0.263338 -0.258128 -0.246315 -0.207631 -0.189159 -0.183291 -0.157010 -0.060028 -0.030911 -0.016149 0.033029 0.070076 0.076640 0.082779 0.085949 0.089534 0.093772 0.096969 0.103359 0.106195 0.108031 0.109110 0.113424 0.114795 0.120720 0.123102 0.126615 0.128714 0.131911 0.137164 0.142939 0.145509 0.146727 0.152658 0.154388 0.160683 0.161653 0.164754 0.167657 0.171949 0.173903 0.177801 0.180528 0.184513 0.186355 0.187241 0.192484 0.195357 0.199407 0.200331 0.204963 0.207909 0.212139 0.214075 0.217023 0.220782 0.222821 0.225103 0.226892 0.231857 0.235375 0.240392 0.243270 0.244422 0.254305 0.255106 0.260171 0.268647 0.272143 0.275237 0.278659 0.284892 0.289415 0.294542 0.299456 0.302763 0.309539 0.311488 0.320252 0.323646 0.327366 0.332342 0.340846 0.342928 0.348010 0.351429 0.356715 0.362412 0.367030 0.371399 0.377083 0.379564 0.381269 0.383214 0.387741 0.391425 0.396453 0.403435 0.408042 0.414104 0.421307 0.423518 0.427747 0.429422 0.435738 0.439285 0.447959 0.452945 0.458504 0.466511 0.472214 0.478562 0.481022 0.481985 0.486180 0.492840 0.498817 0.511183 0.516561 0.517813 0.524862 0.527697 0.543476 0.550238 0.555030 0.561228 0.568014 0.569629 0.589229 0.594135 0.595693 0.598034 0.611472 0.633617 0.641076 0.651198 0.657829 0.678416 0.703212 0.718826 0.719381 0.735321 0.744828 0.759189 0.770825 0.784093 0.823213 0.827417 0.833544 0.848320 0.855698 0.862707 0.868957 0.878375 0.883758 0.890225 0.893572 0.914713 0.928894 0.932895 0.942379 0.951418 0.961958 0.962907 0.976404 0.982087 0.988250 1.003668 1.008582 1.012317 1.016199 1.029209 1.036517 1.042669 1.064751 1.071561 1.074244 1.092569 1.103433 1.112175 1.112461 1.120506 1.123165 1.130712 1.143770 1.148168 1.155193 1.162526 1.167943 1.177886 1.186847 1.198570 1.203964 1.216455 1.218068 1.232011 1.245103 1.259002 1.267573 1.280866 1.303821 1.340534 1.356666 1.376347 1.385151 1.423878 1.433283 1.447257 1.475429 1.509239 1.533578 1.590325 1.628333 1.656716 1.715415 1.741674 22.354326 22.465319 22.502244 22.549391 22.577497 22.593346 22.598742 22.601601 22.605156 22.626402 22.645574 22.651484 22.665541 22.674533 22.678476 22.684455 22.690131 22.704046 22.732693 22.742785 22.744032 22.768724 22.780885 22.840004 31.563470 41.525553 41.557322 29.117040 29.116734 22.049053 15.955192 15.955222 15.956848 15.957050 15.958404 15.954317 15.958179 15.955977 15.956556 15.957484 15.953385 15.957225 15.957074 15.953532 15.956724 15.953003 15.956862 15.955977 15.957090 15.957147 15.952177 15.958646 15.957663 15.957725 2.577275 2.654740 1.690647 1.344584 1.469561 1.440901 1.372218 1.392380 1.482501 1.556915 1.440428 1.597229 1.468203 1.503366 1.536475 1.468188 1.524589 1.409887 1.403695 1.497468 1.456492 1.409500 1.550795 1.215979 1.193010 1.461303 1.330336 1.167519 1.057524 1.130886 1.183599 1.168179 1.356569 1.176346 1.259829 1.103520 1.086561 1.188952 1.203130 1.184078 1.123807 1.180785 1.182963 1.225943 1.246982 1.604607 1.334496 1.303772 1.445920 1.426050 1.293174 1.241189 1.413622 1.403682 1.403016 1.730097 1.478622 1.433741 1.209941 1.362613 1.374698 1.326542 1.136298 1.244111 1.363557 1.416141 1.441406 1.566334 1.487371 1.224692 2.224405 1.581988 1.670869 2.010296 1.372062 1.632764 1.463219 1.045336 1.178310 1.369504 1.207082 1.158295 1.189224 1.319408 1.149889 1.140803 1.295020 1.132949 1.159870 1.211677 1.107079 1.277684 1.140673 1.119268 1.191215 1.198427 1.415690 1.194737 1.340224 1.439486 1.275116 1.198116 1.262692 1.228636 1.244704 1.148005 1.521826 1.284612 1.401906 1.607121 1.468018 1.424547 1.353392 1.367188 1.619361 1.399764 1.189749 1.343547 1.204992 1.364015 1.302884 1.313729 1.236721 1.491511 1.405067 1.454747 1.627619 1.492595 1.638662 1.501024 1.766011 1.504488 1.534271 1.546720 1.447185 1.623303 1.397364 1.453231 1.362728 1.575533 1.546036 1.378107 1.465125 1.538418 1.600233 1.413797 1.777170 1.859540 1.606511 1.637083 1.567221 1.803045 1.685405 2.001574 1.699902 1.833652 1.961718 1.900076 1.767491 2.066599 2.036627 2.172702 2.209322 1.972362 1.848072 2.175215 2.156807 2.040454 2.398917 2.208406 2.073093 2.407033 2.044536 2.121172 1.902660 2.262941 2.101839 2.140504 2.047616 1.881184 2.236550 2.004090 2.222009 1.923332 2.605675 2.451205 2.449191 1.834510 1.940103 2.027096 2.004354 2.162041 2.058400 2.160688 1.938085 2.070409 2.109531 2.112496 2.421579 2.467477 2.759767 2.323021 2.327026 2.392472 2.231661 1.947070 2.196329 2.203004 2.424753 2.100396 2.104854 2.171617 2.284426 2.298285 2.417398 2.538913 2.853718 2.525779 2.656582 2.535581 2.856374 2.872983 2.772749 2.646071 2.834755 2.839279 2.892076 2.986555 2.952282 2.954406 2.931432 2.941011 3.007417 2.757058 2.885541 2.935917 2.778912 2.896874 2.944816 2.968036 2.794183 2.867259 2.816439 2.769478 2.931247 2.631490 2.703206 2.702485 2.735642 2.751560 2.664587 2.793269 2.848654 2.857292 2.701105 2.804901 2.731957 2.787418 2.709979 2.862536 2.885609 2.783847 2.789514 2.845811 2.991648 2.776015 3.039514 2.837631 2.933311 2.822944 2.925048 2.931612 3.051986 2.916647 2.967610 2.935288 2.984086 3.849532 3.233516 3.383407 5.120336 4.969823 57.410344 57.415972 57.411736 57.416430 57.407468 57.412711 57.413963 57.401958 57.407510 57.404505 57.407406 57.408171 57.402770 57.388830 57.387487 57.382489 57.378239 57.379691 57.392802 57.401637 57.392819 57.398769 57.395243 57.388077 80.072662 105.845514 105.842921 1.132102145894D+03 PT11121.800S 2017-12-17T11:11:24.000+01:00 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 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S|58 H 1S|2S|59 H 1S|2S|60 H 1S|2S 1.13244 0.85921 0.97568 0.82983 1.32402 1.11225 0.97357 0.39580 0.21786 0.31795 1.13225 0.85950 0.94433 0.88822 1.13250 1.06955 1.27388 0.37794 0.27730 0.48320 1.15955 0.83070 0.83948 0.79371 1.09394 0.94156 0.93183 0.29283 0.14070 0.07152 1.17432 0.81394 0.71615 0.62418 0.86872 0.85935 0.89147 0.02649 0.04926 0.14778 1.17430 0.81385 0.72063 0.52321 0.87178 0.87253 0.85917 -0.03567 -0.02751 -0.08474 1.17429 0.81397 0.71800 0.59006 0.86673 0.87069 0.89106 0.05637 -0.00393 0.09717 1.17429 0.81392 0.71847 0.59569 0.87320 0.86975 0.88903 0.06438 0.07105 0.13398 1.17426 0.81411 0.71953 0.66377 0.85899 0.91000 0.90132 0.09408 0.19659 0.20217 1.17425 0.81417 0.71959 0.64612 0.86723 0.89050 0.91734 0.12190 0.16461 0.24202 1.17427 0.81413 0.71981 0.64635 0.88727 0.86004 0.91830 0.13485 0.10263 0.23461 1.17425 0.81413 0.71770 0.67356 0.88866 0.87483 0.91111 0.15154 0.09417 0.23500 1.17465 0.81363 0.79435 0.36244 0.93277 0.86547 0.66502 0.12464 0.07418 0.17188 1.17423 0.81413 0.72346 0.63582 0.90363 0.86381 0.92481 0.15657 0.08302 0.24132 1.17429 0.81370 0.74500 0.44212 0.91739 0.89415 0.80869 -0.10157 -0.08353 0.11925 1.17419 0.81421 0.72193 0.72313 0.93000 0.93272 0.86767 0.24556 0.26481 0.14681 1.17422 0.81413 0.72040 0.65673 0.87258 0.90512 0.91126 0.11303 0.20665 0.21325 1.17434 0.81376 0.75166 0.41487 0.91208 0.89932 0.79282 -0.10833 -0.12702 0.14201 1.17431 0.81378 0.74512 0.60235 0.92480 0.92920 0.78643 0.07518 0.20912 0.25107 1.17423 0.81397 0.73701 0.56873 0.91869 0.91092 0.84284 0.14427 0.23984 0.28489 1.17429 0.81382 0.74755 0.41477 0.92343 0.88868 0.81268 -0.11299 -0.14129 0.18264 1.17439 0.81376 0.76924 0.35452 0.81321 0.90728 0.83670 0.04108 0.01669 0.16811 1.17429 0.81409 0.72568 0.69219 0.91099 0.80727 0.93088 0.16355 0.08252 0.21687 1.17434 0.81420 0.73045 0.63342 0.94193 0.90021 0.78531 0.21904 0.09605 0.06238 1.17435 0.81419 0.73174 0.62582 0.84036 0.87386 0.90953 0.14381 0.06110 0.17886 1.17428 0.81422 0.72398 0.62075 0.89228 0.86199 0.91138 0.15430 0.07576 0.17862 1.17428 0.81422 0.72364 0.62133 0.92371 0.86748 0.87396 0.18935 0.10467 0.10515 1.17428 0.81427 0.72457 0.60529 0.88820 0.90877 0.86676 0.14080 0.19784 0.07973 0.51272 0.25734 0.51515 0.23823 0.51005 0.26735 0.51436 0.26558 0.51330 0.26300 0.51750 0.24999 0.51706 0.26023 0.51478 0.26344 0.51641 0.27584 0.51733 0.26185 0.51534 0.26101 0.50769 0.24206 0.50851 0.24626 0.51483 0.24869 0.51655 0.25245 0.51257 0.24351 0.51169 0.26740 0.51326 0.26351 0.51374 0.22817 0.52080 0.24851 0.51037 0.27474 0.50926 0.24647 0.51380 0.26118 0.51442 0.29954 0.51474 0.31036 0.51560 0.27721 0.51193 0.28329 0.51536 0.29326 0.51546 0.29362 0.51190 0.28482 0.48536 0.15961 0.51467 0.29307 0.51656 0.27154 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 O O 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 H H H H H H H H H H H H H H H H H H 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0.29946 0.30276 0.30954 0.31149 0.32025 0.32365 0.32737 0.33234 0.34085 0.34293 0.34801 0.35143 0.35671 0.36241 0.36703 0.37140 0.37708 0.37956 0.38127 0.38321 0.38774 0.39142 0.39645 0.40343 0.40804 0.41410 0.42131 0.42352 0.42775 0.42942 0.43574 0.43928 0.44796 0.45295 0.45850 0.46651 0.47221 0.47856 0.48102 0.48199 0.48618 0.49284 0.49882 0.51118 0.51656 0.51781 0.52486 0.52770 0.54348 0.55024 0.55503 0.56123 0.56801 0.56963 0.58923 0.59413 0.59569 0.59803 0.61147 0.63362 0.64108 0.65120 0.65783 0.67842 0.70321 0.71883 0.71938 0.73532 0.74483 0.75919 0.77082 0.78409 0.82321 0.82742 0.83354 0.84832 0.85570 0.86271 0.86896 0.87837 0.88376 0.89022 0.89357 0.91471 0.92889 0.93290 0.94238 0.95142 0.96196 0.96291 0.97640 0.98209 0.98825 1.00367 1.00858 1.01232 1.01620 1.02921 1.03652 1.04267 1.06475 1.07156 1.07424 1.09257 1.10343 1.11218 1.11246 1.12051 1.12316 1.13071 1.14377 1.14817 1.15519 1.16253 1.16794 1.17789 1.18685 1.19857 1.20396 1.21646 1.21807 1.23201 1.24510 1.25900 1.26757 1.28087 1.30382 1.34053 1.35667 1.37635 1.38515 1.42388 1.43328 1.44726 1.47543 1.50924 1.53358 1.59032 1.62833 1.65672 1.71542 1.74167 22.35433 22.46532 22.50224 22.54939 22.57750 22.59335 22.59874 22.60160 22.60516 22.62640 22.64557 22.65148 22.66554 22.67453 22.67848 22.68445 22.69013 22.70405 22.73269 22.74278 22.74403 22.76872 22.78088 22.84000 31.56347 41.52555 41.55732 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.78838 -18.75198 -13.97956 -9.98000 -9.95732 -9.91265 -9.91247 -9.90938 -9.90725 -9.90564 -9.90374 -9.90278 -9.90268 -9.90083 -9.90023 -9.90006 -9.89903 -9.89895 -9.89821 -9.89356 -9.89139 -9.89063 -9.88984 -9.88671 -9.88531 -9.88432 -9.88385 -0.96389 -0.94680 -0.83377 -0.79139 -0.77468 -0.73740 -0.71831 -0.71160 -0.69096 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1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 58 H 1S 2S 59 H 1S 2S 60 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S|58 H 1S|2S|59 H 1S|2S|60 H 1S|2S 1.13254 0.85914 0.97860 0.85442 1.32167 1.08230 0.96504 0.41889 0.23003 0.33885 1.13230 0.85945 0.94715 0.89923 1.12396 1.03440 1.29545 0.39159 0.24571 0.51147 1.15940 0.83087 0.82882 0.76499 1.11661 0.92664 0.96704 0.29845 0.10692 0.09702 1.17433 0.81394 0.71652 0.62774 0.86432 0.85773 0.89437 0.03002 0.03398 0.13295 1.17434 0.81385 0.72012 0.54175 0.86939 0.87145 0.84823 -0.05184 -0.02706 -0.06239 1.17431 0.81397 0.71792 0.59353 0.86128 0.86497 0.89608 0.05021 -0.00506 0.12316 1.17432 0.81393 0.71813 0.60907 0.86281 0.86248 0.89398 0.05571 0.06317 0.13004 1.17429 0.81412 0.71966 0.67175 0.85064 0.90591 0.90397 0.08909 0.18711 0.20782 1.17428 0.81417 0.71933 0.65703 0.85943 0.88555 0.91692 0.12166 0.16797 0.23356 1.17428 0.81414 0.71952 0.65146 0.88461 0.85574 0.91718 0.13776 0.10311 0.22728 1.17427 0.81414 0.71822 0.67086 0.88879 0.86891 0.90682 0.16011 0.09062 0.21586 1.17474 0.81365 0.79394 0.39348 0.92076 0.85928 0.63943 0.11325 0.05851 0.19037 1.17427 0.81415 0.72309 0.64658 0.89920 0.85300 0.92250 0.15728 0.08064 0.23786 1.17435 0.81373 0.74349 0.47747 0.90802 0.89405 0.79140 -0.10016 -0.13358 0.16490 1.17423 0.81423 0.72111 0.72975 0.92589 0.93029 0.85188 0.24740 0.25737 0.14399 1.17425 0.81414 0.72056 0.66484 0.86331 0.90147 0.91245 0.11760 0.20424 0.21196 1.17438 0.81380 0.75019 0.44333 0.90221 0.90302 0.77738 -0.10441 -0.17186 0.17028 1.17433 0.81378 0.74381 0.62233 0.91416 0.94748 0.76725 0.07872 0.23307 0.25253 1.17428 0.81400 0.73670 0.57934 0.90996 0.91233 0.82822 0.13846 0.22821 0.29308 1.17433 0.81385 0.74827 0.42408 0.91381 0.89172 0.79862 -0.10150 -0.17090 0.20383 1.17443 0.81380 0.76529 0.39322 0.81239 0.89803 0.82458 0.04399 0.00800 0.18780 1.17429 0.81411 0.72758 0.67741 0.90247 0.79870 0.94829 0.14416 0.05975 0.23089 1.17434 0.81420 0.73055 0.63382 0.93825 0.89353 0.79654 0.21836 0.08639 0.07939 1.17435 0.81420 0.73186 0.62655 0.84103 0.87599 0.90717 0.14051 0.06609 0.17646 1.17429 0.81423 0.72410 0.62307 0.89096 0.85665 0.91086 0.16121 0.06353 0.17906 1.17429 0.81422 0.72378 0.62387 0.92241 0.85984 0.87595 0.18969 0.08211 0.12486 1.17431 0.81428 0.72404 0.61372 0.88635 0.90312 0.86297 0.14252 0.19484 0.08291 0.51477 0.26773 0.51648 0.24843 0.51221 0.27948 0.51308 0.27365 0.51289 0.26168 0.51566 0.25369 0.51494 0.26745 0.51439 0.26565 0.51655 0.27579 0.51605 0.26901 0.51379 0.26908 0.50600 0.24706 0.50756 0.24605 0.51234 0.25155 0.51259 0.26052 0.50944 0.25032 0.51177 0.26831 0.51372 0.26224 0.51237 0.21702 0.51456 0.26697 0.51188 0.26615 0.50947 0.26336 0.51709 0.25403 0.51044 0.31192 0.51065 0.32411 0.51727 0.27331 0.51212 0.28535 0.51390 0.29517 0.51396 0.29638 0.51228 0.28540 0.48534 0.16105 0.51303 0.29771 0.51564 0.27157 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 O O 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 H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.181490 -0.440708 -0.096758 -0.145894 0.302153 -0.090379 -0.183630 -0.524354 -0.549898 -0.485087 -0.508598 0.042592 -0.508575 0.266335 -0.796162 -0.584819 0.341671 -0.547448 -0.614563 0.303885 0.078450 -0.477661 -0.365379 -0.354206 -0.397964 -0.391013 -0.399060 0.217500 0.235097 0.208308 0.213269 0.225432 0.230653 0.217612 0.219968 0.207661 0.214941 0.217137 0.246938 0.246397 0.236108 0.226889 0.240237 0.219921 0.224034 0.270607 0.218466 0.221973 0.227162 0.228873 0.177637 0.165234 0.209414 0.202527 0.190932 0.189660 0.202320 0.353603 0.189254 0.212794 0.00000 2.94764208e-01 -1.57124565e+00 -5.43040511e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7492 -3.9937 -1.3803 4.2914 -167.2150 -161.2194 -161.0720 19.2001 2.9017 0.3190 -4.0462 1.9494 2.0968 19.2001 2.9017 0.3190 29.7344 -144.1130 24.5674 95.8977 -91.7704 -11.2477 -13.3847 -0.6757 -21.5453 23.1371 -12718.7024 -4203.4342 -715.3086 529.1470 68.3928 -35.6702 75.1279 -57.4620 15.7344 -3172.1188 -2155.9258 -880.3431 -47.9430 -20.1183 -29.3188 0 -1138.027138 7.054E-9 9.923E-6 -3.0082704,1.4493229,1.5589475,14.2747985,2.1573521,0.2371484 C01 [X(C24H33N1O2)] 0.2947642 -1.5712456 -0.5430405 @ 0.000005956 -0.000040483 0.000000440 -0.000000099 -0.000009438 -0.000017634 0.000020465 -0.000013759 -0.000000672 0.000011054 -0.000029283 0.000011933 -0.000033438 0.000039906 -0.000006468 -0.000007552 0.000016560 -0.000006387 -0.000001255 -0.000004311 0.000004180 0.000007316 -0.000018516 0.000006173 -0.000000415 0.000012528 -0.000006398 -0.000003545 -0.000000807 -0.000007612 0.000002636 -0.000006766 -0.000008445 0.000015772 0.000040316 0.000012830 0.000006093 0.000019227 0.000026133 0.000001455 0.000000297 -0.000005238 0.000013095 0.000006060 -0.000003986 0.000002224 0.000005254 0.000003916 0.000000996 0.000000957 -0.000000624 -0.000018614 0.000000933 -0.000005636 -0.000011367 -0.000018275 -0.000011900 0.000000940 -0.000009788 -0.000006772 -0.000010336 0.000020706 0.000010440 -0.000010550 0.000025025 -0.000008535 0.000002693 -0.000013364 0.000027343 -0.000015297 -0.000022994 -0.000014515 0.000005796 -0.000000473 0.000001545 0.000002080 -0.000007721 0.000002637 -0.000004400 -0.000008004 0.000010792 0.000000674 0.000000291 -0.000003838 -0.000001790 0.000000107 0.000003511 0.000004853 0.000000741 -0.000001598 0.000000186 0.000003049 0.000008965 0.000001723 0.000002287 0.000006828 -0.000000602 0.000003174 0.000000309 0.000001038 0.000000605 0.000001555 -0.000000326 0.000001324 -0.000001467 0.000008299 0.000000349 0.000004733 -0.000004972 0.000001510 -0.000002202 -0.000001417 -0.000002657 -0.000005441 -0.000005692 0.000004110 -0.000003962 -0.000001535 0.000002123 -0.000001553 -0.000000802 0.000005666 0.000007031 -0.000001530 0.000007510 0.000002420 0.000000958 0.000003704 0.000006602 -0.000008838 0.000004996 -0.000006130 -0.000002732 -0.000003303 -0.000012042 0.000000670 0.000000635 0.000002409 -0.000002989 0.000005245 -0.000007656 0.000004881 -0.000008632 -0.000003339 0.000005239 -0.000002158 -0.000003612 -0.000000054 0.000000488 -0.000001237 -0.000003481 0.000001936 -0.000007455 0.000006788 0.000001182 0.000001381 0.000000211 -0.000006734 -0.000002377 0.000004092 0.000000609 0.000001774 -0.000000545 0.000003277 0.000001529 0.000002749 -0.000008275 0.000006928 0.000003036 -0.000001062 0.000004968 0.000001480 -0.000005261 -0.000004843 0.000003281 0.000001038 -0.000002497 0.000005443 -0.000001662 0.000002768 334.26229999999975 AuxInfo=1/0/N:15,27,25,26,16,11,9,13,10,8,23,24,18,19,22,17,20,7,6,14,4,21,12,5,3,2,1/E:(3,4)(11,12)/CRV:13.3,14.3,16.3,17.3,20.3,22.3,23.3,27.1/rA:60O1ONCCCCCCCCC3CC3CCC3C3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s5;s4;s7s8;s6;s1s5;s9s12;s7;s5;s11;s14s16;s14;s17;s18;s2s19s20;s3s20;s3;s3;s23;s24;s25s26;s4;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s15;s15;s15;s16;s16;s18;s19;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s2;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000235465 EM64L-G09RevD.01 17-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 174 C1[X(C24H33NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 334.26229999999975 0 1 AuxInfo=1/0/N:15,27,25,26,16,11,9,13,10,8,23,24,18,19,22,17,20,7,6,14,4,21,12,5,3,2,1/E:(3,4)(11,12)/CRV:13.3,14.3,16.3,17.3,20.3,22.3,23.3,27.1/rA:60O1ONCCCCCCCCC3CC3CCC3C3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s5;s4;s7s8;s6;s1s5;s9s12;s7;s5;s11;s14s16;s14;s17;s18;s2s19s20;s3s20;s3;s3;s23;s24;s25s26;s4;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s15;s15;s15;s16;s16;s18;s19;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s2;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28487.inp" -scrdir="/scratch/" chk=000235465-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000235465 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 16 16 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000077 0.000017 0.016789 0.005085 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.924585e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2527.3257879407 336 780 336 100 100 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 60 60 60 1.00e+00 60 T C24H33NO2 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 0 334.26229999999975 AuxInfo=1/0/N:15,27,25,26,16,11,9,13,10,8,23,24,18,19,22,17,20,7,6,14,4,21,12,5,3,2,1/E:(3,4)(11,12)/CRV:13.3,14.3,16.3,17.3,20.3,22.3,23.3,27.1/rA:60O1ONCCCCCCCCC3CC3CCC3C3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s5;s4;s7s8;s6;s1s5;s9s12;s7;s5;s11;s14s16;s14;s17;s18;s2s19s20;s3s20;s3;s3;s23;s24;s25s26;s4;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s15;s15;s15;s16;s16;s18;s19;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s2;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2771171 0.1039654 0.0798398 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 26106 NPrTT= 130971 LenC2= 21765 LenP2D= 66044. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 336 RedAO= T EigKep= 2.91D-04 NBF= 336 NBsUse= 336 1.00D-06 EigRej= -1.00D+00 NBFU= 336 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= 324 324 324 325 325 MxSgAt= 60 MxSgA2= 60. 1 Closed 1 0 1 -1137.49461942004 -1137.68692629489 -0.192306874847 -1137.91698273507 -0.230056440178 -1136.84705769993 1.069925035134 -1137.89670951778 -1.049651817847 -1138.02643766340 -0.129728145614 -1138.02673344414 -0.000295780740 -1138.02698250727 -0.000249063131 -1138.02699694691 -0.000014439646 -1138.02710668053 -0.000109733612 -1138.02715763752 -0.000050956996 -1138.02714570665 0.000011930871 -1138.02715879555 -0.000013088897 -1138.02715936647 -0.000000570923 -1138.02715937138 -0.000000004909 -1138.02715937163 -0.000000000247 -1138.02715937166 -0.000000000035 -1138.02715937164 0.000000000026 -1138.02715937 18 1.132102025567e+03 -7.701859555029e+03 2.904404582150e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 361954 IEndB= 361954 NGot= 402653184 MDV= 402421103 LenX= 402421103 LenY= 402307766 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 60. Will process 61 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652244 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 72. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 980000000 NMat= 72 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 72 NMatS0= 72 NMatT0= 0 NMatD0= 72 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 There are 183 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 183 vectors produced by pass 0 Test12= 2.36D-14 1.00D-09 XBig12= 3.95D+02 8.47D+00. AX will form 72 AO Fock derivatives at one time. 180 vectors produced by pass 1 Test12= 2.36D-14 1.00D-09 XBig12= 1.16D+02 2.46D+00. 180 vectors produced by pass 2 Test12= 2.36D-14 1.00D-09 XBig12= 2.44D-01 4.75D-02. 180 vectors produced by pass 3 Test12= 2.36D-14 1.00D-09 XBig12= 8.32D-05 6.73D-04. 104 vectors produced by pass 4 Test12= 2.36D-14 1.00D-09 XBig12= 7.00D-09 7.06D-06. 18 vectors produced by pass 5 Test12= 2.36D-14 1.00D-09 XBig12= 5.91D-13 1.38D-07. 2 vectors produced by pass 6 Test12= 2.36D-14 1.00D-09 XBig12= 1.19D-15 1.77D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 847 with 183 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 263.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 322.582 2.123 281.491 -1.873 10.562 186.368 495.288 9.396 481.591 4.140 38.632 341.685 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11073.100S 2017-12-17T11:57:48.000+01:00 -18.78838 -18.75198 -13.97956 -9.98000 -9.95732 -9.91265 -9.91247 -9.90938 -9.90726 -9.90564 -9.90374 -9.90278 -9.90268 -9.90084 -9.90023 -9.90006 -9.89903 -9.89895 -9.89821 -9.89356 -9.89139 -9.89063 -9.88984 -9.88671 -9.88531 -9.88432 -9.88385 -0.96389 -0.94680 -0.83377 -0.79140 -0.77468 -0.73740 -0.71831 -0.71160 -0.69096 -0.67807 -0.67038 -0.65691 -0.64681 -0.61692 -0.60905 -0.59331 -0.57122 -0.55741 -0.55248 -0.54936 -0.53302 -0.51595 -0.50049 -0.49308 -0.48200 -0.47064 -0.45370 -0.43909 -0.43298 -0.42693 -0.41268 -0.40741 -0.40238 -0.40166 -0.39608 -0.38967 -0.38280 -0.38150 -0.37969 -0.37359 -0.36908 -0.36120 -0.35425 -0.35303 -0.34814 -0.34458 -0.34420 -0.33755 -0.33541 -0.33224 -0.32967 -0.32101 -0.32062 -0.31315 -0.30939 -0.30567 -0.29851 -0.29481 -0.29418 -0.29257 -0.28441 -0.28364 -0.27521 -0.27227 -0.26606 -0.26456 -0.26334 -0.25813 -0.24631 -0.20763 -0.18916 -0.18329 -0.15701 -0.06003 -0.03091 -0.01615 0.03303 0.07007 0.07664 0.08278 0.08595 0.08953 0.09377 0.09697 0.10336 0.10619 0.10803 0.10911 0.11342 0.11479 0.12072 0.12310 0.12661 0.12871 0.13191 0.13716 0.14294 0.14551 0.14673 0.15266 0.15439 0.16068 0.16165 0.16475 0.16766 0.17195 0.17390 0.17780 0.18053 0.18451 0.18635 0.18724 0.19248 0.19536 0.19941 0.20033 0.20496 0.20791 0.21214 0.21407 0.21702 0.22078 0.22282 0.22510 0.22689 0.23185 0.23537 0.24039 0.24327 0.24442 0.25430 0.25510 0.26017 0.26865 0.27214 0.27523 0.27865 0.28489 0.28941 0.29454 0.29946 0.30276 0.30954 0.31149 0.32024 0.32364 0.32736 0.33234 0.34085 0.34293 0.34801 0.35143 0.35671 0.36241 0.36703 0.37140 0.37707 0.37956 0.38126 0.38321 0.38774 0.39142 0.39645 0.40343 0.40804 0.41410 0.42131 0.42352 0.42775 0.42941 0.43572 0.43929 0.44796 0.45294 0.45850 0.46651 0.47221 0.47856 0.48102 0.48199 0.48618 0.49284 0.49881 0.51118 0.51656 0.51781 0.52486 0.52770 0.54347 0.55024 0.55503 0.56122 0.56801 0.56963 0.58923 0.59413 0.59569 0.59803 0.61147 0.63362 0.64108 0.65120 0.65783 0.67842 0.70321 0.71883 0.71938 0.73532 0.74483 0.75919 0.77083 0.78409 0.82321 0.82742 0.83355 0.84832 0.85570 0.86271 0.86896 0.87837 0.88376 0.89023 0.89357 0.91471 0.92889 0.93289 0.94238 0.95142 0.96196 0.96291 0.97640 0.98209 0.98825 1.00366 1.00858 1.01231 1.01620 1.02921 1.03651 1.04267 1.06475 1.07156 1.07424 1.09257 1.10343 1.11218 1.11246 1.12051 1.12316 1.13071 1.14377 1.14817 1.15519 1.16253 1.16794 1.17789 1.18685 1.19857 1.20396 1.21645 1.21807 1.23201 1.24510 1.25900 1.26757 1.28087 1.30382 1.34053 1.35667 1.37635 1.38515 1.42388 1.43328 1.44726 1.47543 1.50924 1.53358 1.59032 1.62833 1.65672 1.71541 1.74168 22.35432 22.46532 22.50224 22.54939 22.57750 22.59335 22.59874 22.60160 22.60516 22.62640 22.64557 22.65148 22.66554 22.67453 22.67848 22.68445 22.69013 22.70405 22.73269 22.74278 22.74403 22.76872 22.78088 22.84000 31.56347 41.52555 41.55732 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 O O 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 H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.181489 -0.440711 -0.096776 -0.145908 0.302067 -0.090317 -0.183642 -0.524307 -0.549896 -0.485109 -0.508621 0.042590 -0.508551 0.266320 -0.796133 -0.584793 0.341641 -0.547493 -0.614559 0.303858 0.078484 -0.477651 -0.365366 -0.354194 -0.397975 -0.390995 -0.399069 0.217510 0.235094 0.208323 0.213272 0.225432 0.230653 0.217606 0.219978 0.207666 0.214940 0.217142 0.246929 0.246393 0.236109 0.226889 0.240232 0.219922 0.224031 0.270629 0.218469 0.221970 0.227165 0.228873 0.177640 0.165235 0.209404 0.202530 0.190936 0.189658 0.202315 0.353602 0.189254 0.212794 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O 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 -0.181489 -0.087109 -0.096776 0.071602 0.302067 0.144777 0.024681 -0.085603 -0.101637 -0.057466 -0.076539 0.042590 -0.015228 0.266320 -0.092903 -0.140840 0.341641 -0.276864 -0.396089 0.303858 0.078484 -0.028516 0.041146 0.020445 -0.004509 0.000978 0.002979 0.00000 2.77425182e-01 1.57174932e+00 5.50523047e-01 3.22581668e+02 2.12318828e+00 2.81491300e+02 -1.87342169e+00 1.05623930e+01 1.86368255e+02 -5.5566 -4.0401 -0.0004 0.0007 0.0008 4.2797 17.9652 27.7819 37.8187 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.6033 27.4568 37.7602 50.8635 58.8208 76.3565 98.8769 119.9139 140.6722 149.5738 161.6627 184.9056 206.3869 215.9156 227.4072 232.1123 246.5361 255.9483 268.9606 274.4791 286.9514 306.4300 313.9805 349.9128 358.0087 373.3906 382.7556 390.0186 404.9928 433.1363 440.2546 446.5665 452.6009 479.6884 499.3349 509.0186 524.5618 543.2601 563.4872 573.9162 579.9152 592.3471 626.7283 642.1222 696.2767 710.3970 716.4387 765.3622 768.8302 805.0478 807.9066 819.4912 823.2823 834.0038 852.1631 852.9865 857.9056 861.9173 887.4581 902.5628 920.5846 932.6821 941.0879 960.5077 961.5906 985.0345 988.7540 996.0796 998.4668 1006.9567 1012.9332 1033.0649 1047.0972 1054.6650 1067.0173 1078.2932 1082.4723 1085.4152 1107.3965 1112.7020 1122.6732 1124.7355 1130.4448 1138.9968 1149.1528 1153.9489 1155.7502 1168.3773 1182.8366 1190.7848 1195.9536 1197.2093 1209.8195 1222.5707 1238.0587 1240.0073 1250.8743 1252.4558 1259.1407 1263.1068 1264.5265 1276.9092 1283.9883 1287.6933 1292.2099 1292.7041 1293.6278 1316.1497 1321.2717 1324.8407 1328.8064 1332.5675 1339.9141 1340.9880 1342.8199 1349.6378 1354.7172 1362.7896 1371.5216 1379.5377 1382.2530 1391.7574 1410.4746 1427.6301 1453.3051 1457.5330 1459.3289 1461.0704 1461.7990 1467.8275 1469.5628 1471.4345 1472.3644 1473.9734 1482.5926 1486.6415 1489.7466 1503.6673 1596.7931 1621.9722 1653.0897 2819.7306 2830.9756 2892.9261 2896.2644 2902.6827 2953.5076 2956.0500 2966.4007 2971.2092 2978.0641 2982.0152 2984.0440 2984.5928 2987.9478 2989.6286 2997.7317 3004.5248 3012.4177 3020.6458 3031.1996 3034.3396 3037.5786 3040.2512 3042.8658 3048.9653 3052.2457 3055.2106 3070.4035 3077.3951 3085.8048 3089.5986 3144.9454 3579.8353 3.4717 4.1673 3.9667 3.7548 3.7927 4.3470 4.4479 2.6799 2.5989 2.8767 1.7228 2.8111 1.9225 3.4818 3.0327 3.5615 2.3600 2.7248 2.9345 2.9559 2.8901 2.0176 2.6693 2.4281 1.2447 2.9044 2.7119 2.0971 3.8196 3.4163 3.7744 2.7745 3.0100 2.9427 2.8945 3.9338 2.4389 2.2828 3.4518 3.5318 2.9118 3.1202 3.8719 4.8396 2.9128 3.9570 3.0552 3.6707 3.9091 2.5676 1.5023 1.8774 1.7558 1.6074 2.1698 2.5953 1.6035 2.0194 2.2631 2.2460 2.0053 1.4675 1.6545 1.3682 2.1436 2.2027 2.0863 2.0115 2.0047 2.3531 1.8104 2.0093 2.1402 3.2732 2.7039 2.1235 1.4522 2.2397 2.4052 2.2600 2.6397 2.2797 1.7441 1.5258 1.3674 1.7126 1.8384 1.7591 1.4748 1.3528 1.7466 1.3743 1.9686 1.6272 1.3728 1.7314 1.6265 1.3521 1.4656 1.3421 1.2472 2.2435 1.3898 1.6495 1.4685 1.4401 1.3580 1.3779 1.5792 1.3528 1.5106 1.3904 1.4161 1.5071 1.4471 1.4991 1.5226 1.4687 1.5313 2.2362 1.2461 2.4879 3.2780 1.0807 1.0905 1.1300 1.0729 1.0858 1.0885 1.0890 1.0763 1.0883 1.0872 1.0848 1.0978 1.0644 1.0773 3.0650 7.1566 7.1051 12.0503 1.0716 1.0703 1.0686 1.0809 1.0796 1.0640 1.0803 1.0621 1.0658 1.0624 1.0616 1.0616 1.0510 1.0470 1.0884 1.0594 1.0655 1.0938 1.0875 1.0946 1.1014 1.0887 1.0963 1.1029 1.1020 1.1037 1.0988 1.1020 1.0993 1.0903 1.0988 1.0892 1.0659 0.0006 0.0019 0.0033 0.0057 0.0077 0.0149 0.0256 0.0227 0.0303 0.0379 0.0265 0.0566 0.0482 0.0956 0.0924 0.1131 0.0845 0.1052 0.1251 0.1312 0.1402 0.1116 0.1550 0.1752 0.0940 0.2386 0.2341 0.1879 0.3691 0.3776 0.4310 0.3260 0.3633 0.3990 0.4252 0.6005 0.3954 0.3969 0.6457 0.6854 0.5770 0.6450 0.8961 1.1757 0.8320 1.1766 0.9239 1.2669 1.3614 0.9804 0.5777 0.7429 0.7012 0.6587 0.9284 1.1126 0.6954 0.8839 1.0502 1.0780 1.0013 0.7522 0.8634 0.7437 1.1678 1.2593 1.2017 1.1759 1.1775 1.4058 1.0944 1.2634 1.3825 2.1452 1.8138 1.4547 1.0025 1.5547 1.7378 1.6486 1.9602 1.6992 1.3132 1.1663 1.0639 1.3436 1.4468 1.4148 1.2157 1.1302 1.4718 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