Gaussian 09 GINC-KIMIK2027 CBGUSER 000041260 EM64L-G09RevD.01 9-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 240.21399999999988 0 1 AuxInfo=1/0/N:20,13,12,19,18,17,16,15,14,10,11,7,6,9,8,5,4,3,2,1/rA:58CCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s2;s3;s4;s5s8;s6s7;s3;s4;s5;s11;s14;s15;s16;s17;s18;s19;s1;s2;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19220.inp" -scrdir="/scratch/" chk=000041260.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000041260 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 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 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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 (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 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 2 3 4 21 5 6 22 7 11 23 8 12 24 9 13 25 10 26 27 10 28 29 9 30 31 32 33 34 35 14 36 37 38 39 40 41 42 43 15 44 45 16 46 47 17 48 49 18 50 51 19 52 53 20 54 55 56 57 58 1.5586 1.5559 1.5532 1.1014 1.5527 1.5414 1.0988 1.5364 1.5339 1.098 1.5348 1.5326 1.0972 1.5338 1.5327 1.0987 1.5237 1.0976 1.0951 1.5212 1.0917 1.0996 1.5211 1.0975 1.0968 1.0968 1.0976 1.0964 1.0958 1.5235 1.0951 1.095 1.0956 1.0951 1.0937 1.0956 1.095 1.0939 1.5295 1.0965 1.0925 1.5297 1.0969 1.0968 1.5304 1.0967 1.0968 1.5305 1.0966 1.0967 1.5301 1.097 1.0972 1.5208 1.0965 1.0964 1.0946 1.0945 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 5 5 6 1 1 1 7 7 11 1 1 1 8 8 12 2 2 2 9 9 13 2 2 2 10 10 26 3 3 3 10 10 28 4 4 4 9 9 30 5 5 5 8 8 32 6 6 6 7 7 34 3 3 3 14 14 36 4 4 4 38 38 39 5 5 5 41 41 42 11 11 11 15 15 44 14 14 14 16 16 46 15 15 15 17 17 48 16 16 16 18 18 50 17 17 17 19 19 52 18 18 18 20 20 54 19 19 19 56 56 57 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 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 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 3 4 21 4 21 21 5 6 22 6 22 22 7 11 23 11 23 23 8 12 24 12 24 24 9 13 25 13 25 25 10 26 27 26 27 27 10 28 29 28 29 29 9 30 31 30 31 31 8 32 33 32 33 33 7 34 35 34 35 35 14 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 15 44 45 44 45 45 16 46 47 46 47 47 17 48 49 48 49 49 18 50 51 50 51 51 19 52 53 52 53 53 20 54 55 54 55 55 56 57 58 57 58 58 111.7973 111.2503 106.6556 113.7287 106.1895 106.6956 111.1521 110.6058 108.2873 111.2442 107.625 107.7725 110.3945 113.9802 107.7097 110.7675 106.0697 107.521 110.6415 112.76 109.3091 108.8122 107.1055 108.0221 110.7897 112.8679 108.5555 108.9187 107.9959 107.5485 112.8824 109.5478 110.4967 109.1644 107.7186 106.8335 112.6448 113.7164 107.5521 110.5391 107.6505 104.156 111.69 110.0392 109.9176 109.4358 108.8846 106.741 111.7115 109.9297 109.9979 108.8661 109.4466 106.7563 111.5795 109.1356 109.8869 109.3264 110.3388 106.4303 111.0303 110.246 111.2247 107.8878 109.8084 106.4885 110.7653 111.2101 111.6283 107.9183 106.8925 108.2437 110.8013 111.2466 111.4971 107.955 106.8093 108.3509 110.8303 110.152 111.734 109.9145 106.4327 107.6629 111.346 109.5029 109.7577 109.5827 109.4108 107.146 111.3246 109.6895 109.4695 109.5808 109.5185 107.1647 111.2179 109.7528 109.6317 109.5624 109.4014 107.186 113.3644 109.2936 109.2053 109.0981 108.9202 106.746 113.539 109.3264 109.3048 108.7421 108.8731 106.8374 110.8678 110.35 110.8842 108.1812 108.2891 108.1714 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 4 21 21 21 2 2 2 4 4 4 21 21 21 2 2 2 3 3 3 21 21 21 1 1 1 6 6 6 22 22 22 1 1 1 5 5 5 22 22 22 1 1 1 11 11 11 23 23 23 1 1 1 7 7 7 23 23 23 1 1 1 12 12 12 24 24 24 1 1 1 8 8 8 24 24 24 2 2 2 13 13 13 25 25 25 2 2 2 9 9 9 25 25 25 2 2 2 26 26 26 27 27 27 3 3 3 28 28 28 29 29 29 4 4 4 30 30 30 31 31 31 3 3 3 36 36 36 37 37 37 11 11 11 44 44 44 45 45 45 14 14 14 46 46 46 47 47 47 15 15 15 48 48 48 49 49 49 16 16 16 50 50 50 51 51 51 17 17 17 52 52 52 53 53 53 18 18 18 54 54 54 55 55 55 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 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 5 6 22 5 6 22 5 6 22 7 11 23 7 11 23 7 11 23 8 12 24 8 12 24 8 12 24 9 13 25 9 13 25 9 13 25 10 26 27 10 26 27 10 26 27 10 28 29 10 28 29 10 28 29 14 36 37 14 36 37 14 36 37 9 30 31 9 30 31 9 30 31 38 39 40 38 39 40 38 39 40 8 32 33 8 32 33 8 32 33 41 42 43 41 42 43 41 42 43 7 34 35 7 34 35 7 34 35 6 34 35 6 34 35 6 34 35 5 32 33 5 32 33 5 32 33 15 44 45 15 44 45 15 44 45 16 46 47 16 46 47 16 46 47 17 48 49 17 48 49 17 48 49 18 50 51 18 50 51 18 50 51 19 52 53 19 52 53 19 52 53 20 54 55 20 54 55 20 54 55 56 57 58 56 57 58 56 57 58 177.5323 53.4384 -64.4468 -54.1127 -178.2066 63.9082 61.8692 -62.2247 179.8901 -54.2626 71.1459 -169.6496 178.7106 -55.881 63.3235 61.6847 -172.9069 -53.7024 54.584 176.7062 -63.1282 -178.1046 -55.9825 64.1832 -61.3734 60.7488 -179.0856 54.4332 176.8798 -63.9932 178.164 -59.3894 59.7377 -63.9876 58.459 177.586 -53.371 68.4972 -174.064 -177.4122 -55.5439 61.8949 64.8287 -173.303 -55.8642 55.0465 -178.1916 -63.4126 -72.162 54.5999 169.3789 171.4591 -61.7791 53.0 176.3175 56.8091 -61.0808 -58.4718 -177.9803 64.1299 57.0061 -62.5023 179.6078 -56.19 65.5629 -177.1611 179.4028 -58.8442 58.4317 62.8638 -175.3833 -58.1073 -174.9427 -54.9366 66.0684 -51.796 68.21 -170.785 64.1546 -175.8393 -54.8343 -56.1035 -177.0737 65.649 179.1788 58.2086 -59.0687 62.6619 -58.3083 -175.5856 -174.2044 -54.1039 66.9728 -50.7161 69.3844 -169.5388 66.0865 -173.813 -52.7363 54.1818 175.1087 -68.5389 -67.9022 53.0247 169.3772 176.4468 -62.6264 53.7261 -55.0311 -175.8466 67.4308 176.5292 55.7136 -61.009 63.3704 -57.4452 -174.1678 57.3947 178.9814 -64.6752 -64.7057 56.881 173.2244 178.9649 -59.4484 56.895 178.7704 -59.3708 60.248 -60.321 61.5378 -178.8435 55.3529 177.2116 -63.1696 -178.629 60.0273 -57.3296 59.3733 -61.9704 -179.3273 -56.9418 -178.2855 64.3576 -178.6376 59.9092 -57.4109 -57.3404 -178.7937 63.8863 59.8608 -61.5924 -178.9125 178.6642 -59.9332 57.5451 -59.8192 61.5834 179.0617 57.4661 178.8687 -63.653 -178.7131 59.3591 -57.0775 59.7732 -62.1547 -178.5913 -57.4591 -179.387 64.1764 178.8833 57.2703 -59.351 -59.0799 179.3071 62.6858 57.0883 -64.5247 178.8541 60.1171 179.9552 -60.2083 -177.9445 -58.1064 61.7302 -61.8887 57.9494 177.7859 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 348 348 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 58 58 58 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 19306 NPrTT= 94062 LenC2= 15730 LenP2D= 48190. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 9.01D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 348 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00201 0.00319 0.00337 0.00344 0.00359 0.00366 0.00367 0.00378 0.00395 0.00467 0.00491 0.00492 0.00583 0.00658 0.00762 0.01507 0.01542 0.02295 0.02449 0.03311 0.03440 0.03449 0.03452 0.03457 0.03465 0.03506 0.03538 0.03571 0.03646 0.03854 0.04023 0.04056 0.04189 0.04561 0.04633 0.04645 0.04714 0.04749 0.04808 0.04811 0.04813 0.04822 0.04834 0.04852 0.04868 0.04887 0.04911 0.05015 0.05077 0.05330 0.05343 0.05480 0.05526 0.05536 0.05550 0.05567 0.05613 0.05706 0.05855 0.05929 0.07233 0.07719 0.08129 0.08159 0.08213 0.08272 0.08339 0.08440 0.08449 0.08463 0.08465 0.08476 0.08478 0.08693 0.08946 0.10290 0.11668 0.12116 0.12272 0.12296 0.12302 0.12307 0.12316 0.12398 0.12874 0.13163 0.13669 0.14904 0.15959 0.15992 0.16000 0.16000 0.16001 0.16004 0.16011 0.16019 0.16067 0.16537 0.17033 0.18420 0.19157 0.19773 0.21550 0.21891 0.21910 0.21913 0.21950 0.21995 0.22842 0.23956 0.25895 0.26299 0.27098 0.27956 0.28675 0.28741 0.29025 0.29192 0.29220 0.29255 0.29380 0.29402 0.29423 0.29439 0.29479 0.29660 0.29858 0.30213 0.30867 0.32613 0.32766 0.33595 0.33782 0.33826 0.33908 0.33943 0.33958 0.33974 0.33984 0.33999 0.34019 0.34025 0.34034 0.34039 0.34041 0.34046 0.34055 0.34060 0.34063 0.34071 0.34074 0.34081 0.34148 0.34174 0.34176 0.34198 0.34220 0.34235 0.34254 0.34287 0.34291 0.34309 0.34357 0.34388 0.34438 0.34607 0.34794 0.35125 RFO step: Lambda=-5.11982701D-08. 1 2 0.00093630 0.00000078 0.00000049 0.00000007 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 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 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 2.95766 2.96383 2.94764 2.11117 2.94964 2.93619 2.10459 2.93515 2.93990 2.09847 2.92664 2.92162 2.10128 2.92567 2.92318 2.10512 2.91881 2.10140 2.09048 2.91693 2.09102 2.09826 2.91068 2.09961 2.09491 2.09485 2.09979 2.09364 2.09499 2.92306 2.09491 2.09403 2.09114 2.09333 2.08744 2.09110 2.09364 2.08623 2.92116 2.09929 2.09474 2.92037 2.09843 2.09849 2.92051 2.09829 2.09803 2.92044 2.09824 2.09829 2.92160 2.09829 2.09812 2.91804 2.09627 2.09620 2.09112 2.08944 2.09100 1.95392 1.95679 1.85676 1.98109 1.84815 1.85627 1.94942 1.92737 1.88831 1.93523 1.86918 1.89190 1.90719 1.98175 1.87035 1.96928 1.86756 1.86096 1.92413 1.96826 1.89033 1.92475 1.86247 1.89018 1.93866 1.96871 1.86936 1.92100 1.87456 1.88768 1.97978 1.88853 1.92033 1.90075 1.90875 1.86181 1.95480 1.93057 1.89277 1.92936 1.89536 1.85767 1.94790 1.90500 1.91028 1.91227 1.92425 1.86206 1.95369 1.90944 1.90263 1.92474 1.91009 1.86079 1.93564 1.91605 1.91276 1.92140 1.92054 1.85581 1.99557 1.90139 1.92777 1.88211 1.90201 1.84876 1.92896 1.93288 1.96388 1.87889 1.87542 1.88059 1.92795 1.93316 1.96421 1.87745 1.87496 1.88285 1.97035 1.90611 1.92380 1.90768 1.89742 1.85486 1.97925 1.90810 1.90545 1.90744 1.90646 1.85288 1.97825 1.90695 1.90689 1.90635 1.90789 1.85336 1.97972 1.90575 1.90729 1.90660 1.90681 1.85342 1.97812 1.90827 1.90826 1.90564 1.90583 1.85358 1.97232 1.90462 1.90441 1.91231 1.91215 1.85427 1.93655 1.94770 1.93654 1.88150 1.87743 1.88130 3.10517 0.94298 -1.12498 -0.92823 -3.09043 1.12480 1.09408 -1.06811 -3.13607 -0.98953 1.22573 -3.00729 3.05671 -1.01122 1.03895 1.02682 -3.04111 -0.99094 0.95077 3.11053 -1.08105 -3.09695 -0.93719 1.15441 -1.07184 1.08791 -3.10366 0.91811 3.08432 -1.12396 3.07587 -1.04110 1.03380 -1.14639 1.01982 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0.00089 0.00106 0.00086 0.00088 0.00105 0.00085 0.00087 0.00104 0.00095 0.00100 0.00093 0.00093 0.00098 0.00091 0.00084 0.00089 0.00081 0.00009 0.00018 0.00013 0.00005 0.00014 0.00009 0.00015 0.00024 0.00018 -0.00042 -0.00051 -0.00046 -0.00050 -0.00059 -0.00055 -0.00044 -0.00053 -0.00048 -0.00027 -0.00020 -0.00021 -0.00017 -0.00010 -0.00011 -0.00022 -0.00015 -0.00017 -0.00011 -0.00011 -0.00014 -0.00018 -0.00018 -0.00021 -0.00014 -0.00014 -0.00017 0.00012 0.00013 0.00013 0.00013 0.00014 0.00014 0.00012 0.00013 0.00013 0.00006 -0.00009 0.00005 0.00002 -0.00010 0.00003 0.00005 -0.00012 0.00004 -0.00001 -0.00009 0.00008 -0.00003 -0.00007 0.00001 0.00002 0.00004 -0.00002 0.00004 -0.00008 0.00007 0.00010 0.00004 0.00002 0.00003 0.00003 0.00002 0.00006 0.00003 0.00004 0.00001 0.00002 0.00005 0.00000 0.00003 0.00004 0.00000 0.00003 0.00012 0.00000 -0.00003 0.00012 -0.00002 0.00000 0.00012 -0.00003 0.00001 0.00007 -0.00002 0.00000 -0.00001 0.00000 0.00003 0.00002 0.00003 0.00002 0.00001 0.00006 0.00002 0.00002 -0.00008 0.00001 0.00003 0.00007 -0.00005 -0.00008 0.00003 0.00002 0.00005 0.00005 -0.00006 -0.00008 -0.00011 0.00001 -0.00004 0.00011 0.00014 0.00003 0.00000 0.00007 -0.00009 0.00004 -0.00004 0.00005 -0.00001 0.00010 -0.00008 -0.00001 -0.00005 -0.00001 0.00007 0.00000 -0.00002 -0.00003 -0.00001 -0.00003 -0.00005 0.00011 0.00003 -0.00001 -0.00003 -0.00002 0.00007 -0.00001 -0.00001 -0.00007 0.00005 -0.00006 0.00003 0.00004 -0.00006 0.00001 0.00005 -0.00001 0.00002 -0.00005 -0.00001 0.00002 0.00003 0.00012 -0.00003 -0.00011 -0.00016 0.00007 0.00011 -0.00003 -0.00003 0.00001 0.00003 -0.00004 0.00005 -0.00002 0.00000 -0.00006 0.00007 -0.00002 0.00003 -0.00025 0.00002 0.00015 0.00000 -0.00008 0.00019 -0.00015 0.00009 -0.00006 -0.00007 0.00008 0.00013 -0.00007 -0.00001 0.00000 -0.00003 0.00001 0.00012 -0.00012 -0.00004 0.00004 0.00001 0.00002 0.00010 -0.00005 0.00000 -0.00002 -0.00002 0.00006 0.00004 0.00001 0.00001 0.00005 -0.00003 -0.00006 0.00002 0.00005 -0.00006 -0.00003 0.00000 0.00003 0.00002 -0.00009 -0.00011 -0.00006 -0.00009 -0.00011 -0.00007 -0.00018 -0.00020 -0.00016 -0.00011 -0.00032 -0.00021 -0.00005 -0.00026 -0.00015 -0.00005 -0.00026 -0.00015 0.00008 -0.00002 -0.00002 0.00007 -0.00003 -0.00004 0.00013 0.00004 0.00003 0.00016 0.00009 0.00009 0.00017 0.00011 0.00010 0.00015 0.00009 0.00008 0.00024 0.00026 0.00029 0.00029 0.00031 0.00034 0.00024 0.00026 0.00029 0.00028 0.00025 0.00024 0.00052 0.00050 0.00049 0.00031 0.00028 0.00027 0.00076 0.00092 0.00086 0.00053 0.00068 0.00063 0.00073 0.00088 0.00082 -0.00003 -0.00001 0.00008 0.00002 0.00003 0.00013 0.00009 0.00011 0.00020 -0.00005 -0.00005 0.00001 -0.00009 -0.00008 -0.00002 -0.00011 -0.00010 -0.00005 -0.00009 0.00001 -0.00009 -0.00006 0.00004 -0.00006 0.00005 0.00015 0.00005 -0.00026 -0.00019 -0.00018 -0.00026 -0.00018 -0.00018 -0.00034 -0.00027 -0.00027 -0.00008 -0.00008 -0.00006 -0.00015 -0.00015 -0.00013 -0.00011 -0.00011 -0.00010 -0.00021 -0.00022 -0.00026 -0.00013 -0.00014 -0.00019 -0.00010 -0.00011 -0.00016 -0.00002 -0.00007 -0.00003 -0.00008 -0.00013 -0.00010 -0.00009 -0.00014 -0.00011 0.00056 0.00041 0.00073 0.00049 0.00033 0.00065 0.00057 0.00041 0.00074 0.00095 0.00108 0.00090 0.00109 0.00122 0.00105 0.00092 0.00104 0.00087 0.00041 0.00051 0.00037 0.00037 0.00047 0.00033 0.00054 0.00064 0.00050 -0.00080 -0.00090 -0.00077 -0.00088 -0.00098 -0.00086 -0.00075 -0.00085 -0.00073 0.00002 0.00008 0.00005 0.00015 0.00021 0.00017 0.00001 0.00007 0.00004 -0.00038 -0.00036 -0.00042 -0.00043 -0.00041 -0.00047 -0.00036 -0.00033 -0.00039 0.00017 0.00016 0.00012 0.00017 0.00016 0.00012 0.00014 0.00013 0.00009 2.95772 2.96374 2.94769 2.11119 2.94954 2.93622 2.10463 2.93503 2.93995 2.09845 2.92655 2.92170 2.10126 2.92560 2.92319 2.10513 2.91885 2.10138 2.09052 2.91686 2.09109 2.09835 2.91072 2.09963 2.09495 2.09487 2.09981 2.09369 2.09501 2.92310 2.09492 2.09406 2.09118 2.09334 2.08747 2.09114 2.09364 2.08626 2.92128 2.09929 2.09472 2.92049 2.09841 2.09849 2.92063 2.09826 2.09804 2.92051 2.09822 2.09829 2.92159 2.09829 2.09815 2.91807 2.09629 2.09622 2.09112 2.08950 2.09102 1.95394 1.95672 1.85678 1.98112 1.84821 1.85622 1.94933 1.92740 1.88833 1.93528 1.86922 1.89184 1.90711 1.98164 1.87036 1.96923 1.86767 1.86110 1.92416 1.96826 1.89040 1.92466 1.86252 1.89014 1.93872 1.96870 1.86946 1.92093 1.87455 1.88763 1.97977 1.88860 1.92033 1.90073 1.90872 1.86180 1.95477 1.93051 1.89288 1.92938 1.89535 1.85763 1.94789 1.90507 1.91028 1.91225 1.92418 1.86211 1.95364 1.90947 1.90267 1.92468 1.91010 1.86084 1.93563 1.91607 1.91271 1.92139 1.92056 1.85584 1.99568 1.90137 1.92766 1.88194 1.90208 1.84887 1.92894 1.93285 1.96389 1.87892 1.87538 1.88064 1.92793 1.93316 1.96415 1.87752 1.87494 1.88288 1.97010 1.90613 1.92395 1.90768 1.89734 1.85505 1.97910 1.90819 1.90538 1.90738 1.90655 1.85301 1.97818 1.90694 1.90689 1.90632 1.90790 1.85348 1.97959 1.90572 1.90733 1.90661 1.90683 1.85352 1.97806 1.90827 1.90823 1.90563 1.90589 1.85362 1.97233 1.90464 1.90447 1.91228 1.91209 1.85429 1.93660 1.94764 1.93651 1.88150 1.87746 1.88132 3.10509 0.94287 -1.12504 -0.92833 -3.09054 1.12473 1.09390 -1.06832 -3.13623 -0.98965 1.22541 -3.00750 3.05666 -1.01148 1.03881 1.02677 -3.04137 -0.99108 0.95085 3.11051 -1.08107 -3.09688 -0.93723 1.15438 -1.07170 1.08795 -3.10363 0.91827 3.08442 -1.12387 3.07604 -1.04100 1.03390 -1.14624 1.01991 3.09481 -0.91425 1.19672 -3.05853 -3.08455 -0.97358 1.05435 1.15152 -3.02069 -0.99276 1.00640 -3.11602 -1.08500 -1.21568 0.94510 2.97612 3.02597 -1.09644 0.93457 3.00587 0.89928 -1.12453 -1.09522 3.08138 1.05757 0.95021 -1.15638 3.10300 -0.98271 1.13356 -3.11756 3.11576 -1.05116 0.98091 1.06655 -3.10037 -1.06830 -3.02443 -0.94381 1.16221 -0.86505 1.21557 -2.96159 1.16700 -3.03556 -0.92954 -0.95702 -3.09580 1.15864 3.13312 0.99434 -1.03441 1.08200 -1.05678 -3.08552 -3.04519 -0.96675 1.14254 -0.86928 1.20915 -2.96475 1.17370 -3.03105 -0.92176 0.93379 3.06093 -1.19006 -1.17034 0.95680 2.98900 3.08446 -1.07158 0.96061 -0.98004 -3.10407 1.13920 -3.14145 1.01771 -1.02221 1.10990 -1.01413 -3.05405 0.99922 3.12933 -1.11214 -1.11286 1.01724 3.05897 3.12607 -1.02701 1.01471 -3.04722 -0.92137 1.11057 -0.92989 1.19596 -3.05529 1.06945 -3.08789 -1.05595 3.13832 1.00526 -1.01492 1.01335 -1.11971 -3.13989 -1.00452 -3.13759 1.12542 3.11793 0.98778 -1.03311 -1.03174 3.12129 1.10041 0.98864 -1.14152 3.12078 3.13276 -1.01981 1.00069 -1.01992 1.11069 3.13119 1.00118 3.13179 -1.13090 3.12924 0.99907 -1.02348 0.99912 -1.13104 3.12959 -1.02160 3.13142 1.10887 3.13820 1.00604 -1.01319 -1.01335 3.13767 1.11845 1.00642 -1.12574 3.13822 1.04288 3.14154 -1.04327 -3.11243 -1.01377 1.08460 -1.08464 1.01402 3.11240 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000046 0.000007 0.005747 0.000936 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.083231e-07 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 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 2 3 4 21 5 6 22 7 11 23 8 12 24 9 13 25 10 26 27 10 28 29 9 30 31 32 33 34 35 14 36 37 38 39 40 41 42 43 15 44 45 16 46 47 17 48 49 18 50 51 19 52 53 20 54 55 56 57 58 1.5651 1.5684 1.5598 1.1172 1.5609 1.5538 1.1137 1.5532 1.5557 1.1105 1.5487 1.5461 1.112 1.5482 1.5469 1.114 1.5446 1.112 1.1062 1.5436 1.1065 1.1103 1.5403 1.1111 1.1086 1.1085 1.1112 1.1079 1.1086 1.5468 1.1086 1.1081 1.1066 1.1077 1.1046 1.1066 1.1079 1.104 1.5458 1.1109 1.1085 1.5454 1.1104 1.1105 1.5455 1.1104 1.1102 1.5454 1.1103 1.1104 1.546 1.1104 1.1103 1.5442 1.1093 1.1093 1.1066 1.1057 1.1065 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 1 5 5 6 1 1 1 7 7 11 1 1 1 8 8 12 2 2 2 9 9 13 2 2 2 10 10 26 3 3 3 10 10 28 4 4 4 9 9 30 5 5 5 8 8 32 6 6 6 7 7 34 3 3 3 14 14 36 4 4 4 38 38 39 5 5 5 41 41 42 11 11 11 15 15 44 14 14 14 16 16 46 15 15 15 17 17 48 16 16 16 18 18 50 17 17 17 19 19 52 18 18 18 20 20 54 19 19 19 56 56 57 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 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 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 3 4 21 4 21 21 5 6 22 6 22 22 7 11 23 11 23 23 8 12 24 12 24 24 9 13 25 13 25 25 10 26 27 26 27 27 10 28 29 28 29 29 9 30 31 30 31 31 8 32 33 32 33 33 7 34 35 34 35 35 14 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 15 44 45 44 45 45 16 46 47 46 47 47 17 48 49 48 49 49 18 50 51 50 51 51 19 52 53 52 53 53 20 54 55 54 55 55 56 57 58 57 58 58 111.9515 112.1158 106.3848 113.5081 105.8909 106.3563 111.6933 110.4302 108.1924 110.8806 107.0959 108.3977 109.2739 113.5458 107.1631 112.8312 107.0034 106.6251 110.2448 112.7728 108.3082 110.2801 106.7119 108.2992 111.0772 112.7986 107.1063 110.0655 107.4046 108.1563 113.4333 108.2046 110.0269 108.9047 109.3635 106.6736 112.0018 110.6133 108.4477 110.544 108.5964 106.4365 111.6067 109.1483 109.4512 109.5649 110.2514 106.6883 111.9385 109.403 109.0129 110.2795 109.44 106.6153 110.904 109.7817 109.5931 110.0881 110.0389 106.33 114.3375 108.9418 110.4531 107.8368 108.9771 105.9261 110.5214 110.7458 112.522 107.6526 107.4535 107.7499 110.4634 110.7619 112.5408 107.5701 107.4276 107.8795 112.8927 109.2119 110.2257 109.3021 108.7144 106.2756 113.4027 109.3263 109.1741 109.2884 109.2323 106.1621 113.3454 109.2601 109.2566 109.2258 109.3139 106.1896 113.4294 109.1917 109.2797 109.2403 109.2522 106.1931 113.3378 109.3361 109.3351 109.1854 109.1958 106.2026 113.0055 109.1268 109.1149 109.5673 109.5584 106.2416 110.9561 111.595 110.9558 107.802 107.5691 107.7908 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 4 21 21 21 2 2 2 4 4 4 21 21 21 2 2 2 3 3 3 21 21 21 1 1 1 6 6 6 22 22 22 1 1 1 5 5 5 22 22 22 1 1 1 11 11 11 23 23 23 1 1 1 7 7 7 23 23 23 1 1 1 12 12 12 24 24 24 1 1 1 8 8 8 24 24 24 2 2 2 13 13 13 25 25 25 2 2 2 9 9 9 25 25 25 2 2 2 26 26 26 27 27 27 3 3 3 28 28 28 29 29 29 4 4 4 30 30 30 31 31 31 3 3 3 36 36 36 37 37 37 11 11 11 44 44 44 45 45 45 14 14 14 46 46 46 47 47 47 15 15 15 48 48 48 49 49 49 16 16 16 50 50 50 51 51 51 17 17 17 52 52 52 53 53 53 18 18 18 54 54 54 55 55 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 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 5 6 22 5 6 22 5 6 22 7 11 23 7 11 23 7 11 23 8 12 24 8 12 24 8 12 24 9 13 25 9 13 25 9 13 25 10 26 27 10 26 27 10 26 27 10 28 29 10 28 29 10 28 29 14 36 37 14 36 37 14 36 37 9 30 31 9 30 31 9 30 31 38 39 40 38 39 40 38 39 40 8 32 33 8 32 33 8 32 33 41 42 43 41 42 43 41 42 43 7 34 35 7 34 35 7 34 35 6 34 35 6 34 35 6 34 35 5 32 33 5 32 33 5 32 33 15 44 45 15 44 45 15 44 45 16 46 47 16 46 47 16 46 47 17 48 49 17 48 49 17 48 49 18 50 51 18 50 51 18 50 51 19 52 53 19 52 53 19 52 53 20 54 55 20 54 55 20 54 55 56 57 58 56 57 58 56 57 177.9134 54.0289 -64.4564 -53.1839 -177.0684 64.4463 62.686 -61.1985 -179.6838 -56.6959 70.2289 -172.3051 175.1366 -57.9385 59.5275 58.8327 -174.2425 -56.7765 54.4753 178.2201 -61.9396 -177.442 -53.6972 66.1431 -61.4119 62.3329 -177.8268 52.6038 176.7188 -64.3979 176.2342 -59.6508 59.2325 -65.6835 58.4315 177.3148 -52.3965 68.5521 -175.2577 -176.7483 -55.7998 60.3904 65.9635 -173.088 -56.8978 57.6462 -178.5491 -62.1798 -69.6831 54.1217 170.491 173.3574 -62.8378 53.5314 172.1798 51.4723 -64.4799 -62.7817 176.5108 60.5586 54.4015 -66.306 177.7418 -56.3031 64.9487 -178.6274 178.5192 -60.229 56.195 61.104 -177.6442 -61.2202 -173.2843 -54.0735 66.5893 -49.559 69.6518 -169.6855 66.8702 -173.9189 -53.2562 -54.8277 -177.3768 66.3903 179.5183 56.9692 -59.2637 61.9915 -60.5576 -176.7905 -174.4614 -55.3803 65.473 -49.7916 69.2894 -169.8573 67.268 -173.6509 -52.7976 53.5064 175.3829 -68.1818 -67.0472 54.8293 171.2646 176.7327 -61.3908 55.0445 -56.1405 -177.8378 65.2861 -179.9841 58.3186 -58.5575 63.5984 -58.0989 -174.975 57.2522 179.3009 -63.7188 -63.7573 58.2914 175.2716 179.1158 -58.8355 58.1448 -174.625 -52.814 63.5889 -53.3064 68.5047 -175.0925 61.2427 -176.9462 -60.5434 179.7583 57.5355 -58.2024 57.9981 -64.2247 -179.9626 -57.6074 -179.8302 64.4319 178.6209 56.5663 -59.2137 -59.1353 178.8101 63.0301 56.614 -65.4406 178.7793 179.5399 -58.3795 57.3795 -58.3864 63.6942 179.4532 57.4064 179.4871 -64.754 179.2907 57.2379 -58.6439 57.237 -64.8157 179.3024 -58.5337 179.4135 63.5317 179.8272 57.6621 -58.0276 -58.0361 179.7988 64.1091 57.6842 -64.4809 179.8293 59.7432 179.9879 -59.7819 -178.3388 -58.0941 62.136 -62.1531 58.0916 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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 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 0 240.21399999999988 AuxInfo=1/0/N:20,13,12,19,18,17,16,15,14,10,11,7,6,9,8,5,4,3,2,1/rA:58CCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s2;s3;s4;s5s8;s6s7;s3;s4;s5;s11;s14;s15;s16;s17;s18;s19;s1;s2;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6634558 0.0965159 0.0924978 -9.87684 -9.87463 -9.87444 -9.87441 -9.87329 -9.87320 -9.87224 -9.87219 -9.87200 -9.87195 -9.87070 -9.87001 -9.86985 -9.86758 -9.86687 -0.76844 -0.73513 -0.72550 -0.71071 -0.70189 -0.67737 -0.65550 -0.64942 -0.62783 -0.61490 -0.57289 -0.56585 -0.54040 -0.53663 -0.52025 -0.51093 -0.50471 -0.49477 -0.48745 -0.46432 -0.43049 -0.42095 -0.41323 -0.39671 -0.39456 -0.39091 -0.38415 -0.37682 -0.37665 -0.36581 -0.36134 -0.35720 -0.35263 -0.34889 -0.33877 -0.33642 -0.33022 -0.32157 -0.31279 -0.31186 -0.30662 -0.29859 -0.29564 -0.29360 -0.28680 -0.28579 -0.28285 -0.28101 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0.67856 0.75124 0.77119 0.78333 0.82987 0.85512 0.85806 0.86475 0.88524 0.89607 0.90493 0.92355 0.93170 0.94466 0.96172 0.97660 0.98685 0.99077 0.99396 0.99971 1.00774 1.01836 1.03037 1.03552 1.04978 1.06558 1.07679 1.09254 1.09572 1.09839 1.10964 1.11820 1.12035 1.12916 1.13794 1.14493 1.15170 1.16376 1.16612 1.17586 1.17855 1.18551 1.19335 1.19873 1.20809 1.21352 1.22015 1.23270 1.24200 1.26353 1.27594 1.27989 1.29586 1.32969 1.34427 1.36362 1.37548 1.39970 1.45006 1.46854 1.48052 1.49630 1.56230 1.58792 1.61687 22.46395 22.51785 22.56885 22.58279 22.59360 22.61086 22.63773 22.64551 22.65867 22.67003 22.68232 22.69760 22.70208 22.70798 22.71408 22.72277 22.73262 22.74134 22.75302 22.75847 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 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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 1 0.0680 -0.0213 0.0145 0.0727 -132.3160 -129.2493 -129.8663 -0.1245 1.2861 0.3237 -1.8388 1.2279 0.6109 -0.1245 1.2861 0.3237 71.0379 2.0144 5.7338 3.2425 -3.6039 4.9986 10.9793 0.3504 0.0142 5.5233 -14674.9594 -1606.4727 -969.2343 6.0448 88.1500 -5.3479 32.2603 27.7044 10.8649 -2636.0747 -2548.9659 -432.5159 9.1812 1.6341 -4.2599 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.21399999999988 AuxInfo=1/0/N:20,13,12,19,18,17,16,15,14,10,11,7,6,9,8,5,4,3,2,1/rA:58CCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s2;s3;s4;s5s8;s6s7;s3;s4;s5;s11;s14;s15;s16;s17;s18;s19;s1;s2;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6349888 0.0934783 0.0898413 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= 259 259 259 259 261 MxSgAt= 58 MxSgA2= 58. 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 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 19306 NPrTT= 94062 LenC2= 15584 LenP2D= 47665. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 9.84D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 259 259 259 260 261 MxSgAt= 58 MxSgA2= 58. 1 Closed 1 0 1 -783.199352061229 -783.390248290664 -0.190896229435 -783.808591598129 -0.418343307466 -783.809638792425 -0.001047194296 -783.813380681105 -0.003741888680 -783.813411474963 -0.000030793858 -783.813414553674 -0.000003078711 -783.813864431007 -0.000449877333 -783.813865026660 -0.000000595654 -783.813865028453 -0.000000001792 -783.813865063641 -0.000000035188 -783.813865064435 -0.000000000794 -783.813865064561 -0.000000000126 -783.813865064530 0.000000000031 -783.813865065 14 7.804238000763e+02 -5.067405509920e+03 1.877905326099e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=741509985. IVT= 250506 IEndB= 250506 NGot= 939524096 MDV= 208640940 LenX= 208640940 LenY= 208564323 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.67409749e-02 -8.38381853e-03 5.69125452e-03 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 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 1 1 1 1 1 -0.002339530 0.000836229 -0.006255633 0.006262266 -0.000031874 0.006516382 0.001559650 0.001403790 -0.002520004 0.003996684 -0.001234940 0.007625403 -0.004034179 -0.000489995 -0.008947786 -0.000864352 -0.001019654 -0.004551848 0.011546071 0.001134161 0.007855706 -0.001865408 -0.000152627 -0.003617486 0.003399706 -0.000666631 0.003460287 -0.002355717 0.004251375 0.001667342 0.001990223 -0.000745937 0.008278831 -0.005176588 0.000570775 -0.001140481 0.001124797 0.004225273 0.003455625 -0.006056993 -0.000770994 -0.014678031 -0.003036864 -0.000710379 0.010164099 0.001219509 -0.004078989 -0.011289008 -0.004870267 0.002773483 0.008664820 -0.002672984 -0.001646597 -0.005274739 0.002257769 -0.000060805 -0.000512364 -0.003147891 0.000300472 -0.000028191 0.006214935 0.000570562 0.006825053 -0.004544452 -0.001427145 -0.007658510 -0.001426546 -0.006993929 0.004485141 -0.005317565 0.000875541 -0.007071705 0.003676722 0.000040370 0.008431698 0.006079391 -0.000164400 0.006091157 0.004266695 0.003824577 -0.005861000 -0.008875098 -0.001557705 0.000910948 0.006264612 0.000592882 0.005988404 0.003976039 0.000351347 0.007263384 -0.000605787 -0.008148989 -0.000887990 0.007390072 0.000541188 -0.003510315 -0.004709115 0.000634871 -0.006710501 -0.001059944 0.007515300 0.002320861 -0.005249170 0.000427813 -0.006648127 0.001149590 -0.007721704 -0.003333972 0.001012746 0.004770137 -0.005904537 0.002165389 -0.006319606 -0.002419662 0.003775852 0.001052116 0.006505158 -0.007121796 -0.000119875 0.003558729 0.005871452 -0.002761021 -0.002800974 -0.004886204 0.000316798 -0.006028522 0.000025149 0.007445847 0.000753402 -0.000717757 -0.004186026 0.006671526 0.001749876 0.007404834 0.004897965 -0.000266132 -0.007197365 -0.003952020 0.001842605 0.004211528 -0.006255635 -0.000395902 0.007263754 0.003298211 -0.001308623 -0.004073563 0.006598495 0.001384566 0.004158424 -0.006776173 0.000890105 -0.007243253 -0.003352321 -0.000496185 0.007538308 0.003563999 -0.000718273 -0.004210710 0.007083790 0.002006705 -0.007233781 -0.003827261 0.002040910 0.003866360 -0.007208260 -0.001957914 0.006713894 0.003181041 -0.006982731 -0.000806156 -0.003329440 -0.002080117 -0.003837358 0.006235042 0.014678031 0.004770140 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -783.825153328015 -783.825179804759 -0.000026476744 -783.825179744018 0.000000060742 -783.825179873349 -0.000000129332 -783.825179873826 -0.000000000477 -783.825179874057 -0.000000000231 -783.825179874004 0.000000000053 -783.825179874 7 7.792564955375e+02 -5.025320511601e+03 1.857549722267e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=741509985. IVT= 250506 IEndB= 250506 NGot= 939524096 MDV= 208640940 LenX= 208640940 LenY= 208564323 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 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 -9.888447 -9.887586 -9.885489 -9.885066 -9.884793 -9.883993 -9.881292 -9.881243 -9.881184 -9.881128 -9.880507 -9.879533 -9.878822 -9.878709 -9.877872 -9.877554 -9.877211 -9.876014 -9.873360 -9.872854 -0.762522 -0.727029 -0.718768 -0.705082 -0.696882 -0.671276 -0.650614 -0.645042 -0.624771 -0.612361 -0.571355 -0.565568 -0.538362 -0.534374 -0.519844 -0.506996 -0.503970 -0.492224 -0.484493 -0.462326 -0.423601 -0.415982 -0.407972 -0.392839 -0.390455 -0.388038 -0.380309 -0.373939 -0.371731 -0.363045 -0.359751 -0.355443 -0.350404 -0.346554 -0.337823 -0.335052 -0.329203 -0.322219 -0.311580 -0.310234 -0.305877 -0.299004 -0.294624 -0.291677 -0.287587 -0.285328 -0.283004 -0.281045 -0.277118 -0.272273 -0.270537 -0.268682 -0.266997 -0.265726 -0.260113 -0.255644 -0.242968 -0.229043 -0.224111 0.075273 0.081719 0.087510 0.089318 0.093002 0.096484 0.099035 0.105329 0.109347 0.115655 0.121226 0.123895 0.131998 0.136062 0.136462 0.140833 0.142197 0.144744 0.149819 0.153366 0.154167 0.156767 0.157841 0.161056 0.166551 0.169818 0.170295 0.175552 0.177892 0.179189 0.183013 0.185290 0.189603 0.192943 0.195019 0.195580 0.198191 0.202061 0.204405 0.205663 0.207574 0.212554 0.216499 0.220622 0.228751 0.230998 0.236234 0.236785 0.239441 0.244249 0.246236 0.247714 0.251941 0.260200 0.264911 0.268976 0.274197 0.282254 0.282825 0.285550 0.293733 0.298883 0.303289 0.310277 0.312369 0.315480 0.321247 0.328278 0.332663 0.336937 0.344702 0.348032 0.356745 0.359645 0.365301 0.370537 0.376080 0.383889 0.389989 0.393560 0.397765 0.400432 0.415677 0.417206 0.429095 0.433913 0.439597 0.451279 0.452595 0.461344 0.475801 0.476891 0.488636 0.494914 0.500988 0.508993 0.511528 0.514426 0.522955 0.528503 0.533754 0.544464 0.551368 0.561137 0.564484 0.571951 0.580031 0.601242 0.613066 0.614058 0.630113 0.654385 0.677382 0.739690 0.757828 0.787084 0.824159 0.847710 0.851032 0.860078 0.871085 0.890097 0.902313 0.915573 0.927380 0.936522 0.955302 0.966682 0.979262 0.985083 0.987875 0.992248 1.000582 1.008091 1.019542 1.022846 1.042767 1.054874 1.067180 1.079884 1.084589 1.087322 1.097177 1.105449 1.107137 1.114319 1.125823 1.129503 1.138530 1.144927 1.147663 1.156982 1.163956 1.173178 1.174675 1.185709 1.191786 1.200595 1.201619 1.209551 1.217812 1.235769 1.252276 1.265479 1.277855 1.319060 1.327455 1.333610 1.353447 1.375582 1.434610 1.462640 1.474511 1.491842 1.566424 1.580978 1.607260 22.455951 22.508103 22.562938 22.577603 22.588036 22.605018 22.630657 22.639780 22.648740 22.660538 22.669208 22.685638 22.692568 22.698548 22.701585 22.706777 22.717518 22.734077 22.746568 22.750245 15.958695 15.958482 15.958276 15.958226 15.957707 15.958933 15.959169 15.958338 15.957633 15.957517 15.957713 15.957946 15.957809 15.956778 15.957288 15.957141 15.957361 15.957731 15.956606 15.956628 1.263655 1.308587 1.318464 1.333536 1.346105 1.378156 1.418665 1.411912 1.361549 1.416773 1.432419 1.422166 1.396526 1.334912 1.349749 1.149133 1.261951 1.269614 1.146774 1.214376 0.828466 0.905909 0.878052 0.935999 0.990550 1.009523 0.996717 1.040301 1.029019 1.013532 1.092685 1.062617 1.131227 1.014057 1.080153 1.058361 1.118088 1.249990 1.074266 1.141424 1.214833 1.229143 1.221583 1.189687 1.220023 1.252601 1.166489 1.135352 1.157957 1.171289 1.088971 1.234756 1.061954 1.182050 1.240386 1.244428 1.365980 1.442174 1.466655 1.002734 0.974656 1.006863 1.066331 0.968002 1.055088 1.089835 1.078430 1.066665 1.090553 1.022655 1.036307 1.064936 1.007161 1.069355 1.022681 1.110437 1.054477 1.011475 1.120347 1.229738 1.136791 1.101058 1.094534 1.146657 1.115301 1.195828 1.333347 1.244578 1.156669 0.871773 1.228370 1.299170 1.175624 1.150078 1.093413 1.134144 1.073159 1.178789 1.297839 1.155554 1.197319 1.289532 1.240453 1.305018 1.401865 1.343210 1.346946 1.479188 1.558894 1.393409 1.516056 1.415117 1.473464 1.623625 1.402112 1.399176 1.309959 1.462748 1.542415 1.330303 1.475595 1.638692 1.708862 1.072652 1.234743 1.432610 1.708938 1.417360 1.447410 1.627057 1.422712 1.825478 1.763779 1.759265 1.602127 1.602543 1.502727 1.831967 1.550283 1.752912 1.933597 2.261690 2.137746 2.527054 2.207666 1.630964 1.764687 2.201804 2.383967 2.078386 2.036780 2.419592 1.983216 2.453504 2.596580 1.913726 2.301720 2.171990 2.490408 2.012374 1.864470 1.724825 2.189542 2.118272 1.612601 2.344061 1.717493 2.006640 2.040169 1.682660 1.911257 1.816392 2.029965 2.255243 1.952127 2.243111 2.960827 2.772101 2.677667 2.109454 2.951912 2.516406 2.941870 2.777398 2.999507 3.062569 3.064559 2.966255 2.936997 2.829213 2.868200 3.067406 3.071832 3.009755 2.923706 2.888538 2.685406 2.659037 2.895996 2.780911 2.611643 2.640529 2.711553 2.713293 2.685668 2.856406 2.790619 2.763317 2.649916 2.681774 2.701013 2.645935 2.619265 2.756597 2.582401 2.652510 2.720324 2.804470 2.660636 2.732158 2.730171 2.713374 2.640156 2.702526 2.762001 2.745083 2.834908 2.790138 2.788355 2.880128 2.956661 2.837132 2.871258 3.014457 3.103138 3.131811 57.422250 57.417770 57.417739 57.416187 57.415529 57.412146 57.406783 57.408522 57.399547 57.401065 57.387495 57.384862 57.389227 57.372206 57.367293 57.375171 57.379648 57.397629 57.392113 57.394926 7.792564955375D+02 PT3470.800S Tue May 9 10:33:57 2017 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 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|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 1.17432 0.81394 0.71718 0.61943 0.87753 0.86206 0.87962 0.05411 0.06035 0.07275 1.17431 0.81400 0.72068 0.56584 0.87392 0.86388 0.88687 0.06331 0.01664 0.11165 1.17428 0.81400 0.71674 0.62464 0.86421 0.88173 0.88713 -0.00230 0.00351 0.09355 1.17429 0.81406 0.72228 0.55153 0.87948 0.86289 0.88881 0.06451 0.02937 0.07412 1.17430 0.81406 0.72278 0.55110 0.87519 0.86573 0.88627 0.08524 0.00520 0.07188 1.17424 0.81415 0.72259 0.62910 0.88328 0.88698 0.91080 0.12982 0.15504 0.19428 1.17423 0.81414 0.72099 0.65334 0.92533 0.86889 0.89034 0.19430 0.07229 0.17452 1.17426 0.81412 0.72263 0.62450 0.87883 0.90109 0.89776 0.12792 0.16570 0.16585 1.17426 0.81414 0.72337 0.61848 0.91714 0.87122 0.89003 0.20756 0.08470 0.16206 1.17423 0.81419 0.72191 0.61489 0.88197 0.90160 0.90057 0.13153 0.15033 0.14996 1.17423 0.81412 0.72159 0.63221 0.87212 0.92176 0.89304 0.07420 0.25580 0.15318 1.17421 0.81425 0.72458 0.71079 0.92344 0.89986 0.90166 0.24684 0.19869 0.19644 1.17422 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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 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|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 1.17436 0.81396 0.71640 0.62759 0.87054 0.85827 0.87344 0.05090 0.05266 0.07014 1.17434 0.81401 0.71978 0.57824 0.86994 0.85799 0.87994 0.06481 0.01860 0.11237 1.17433 0.81401 0.71574 0.63856 0.85479 0.87715 0.87692 0.00572 0.00818 0.08444 1.17433 0.81407 0.72091 0.56520 0.87183 0.85808 0.88212 0.06337 0.02997 0.07094 1.17434 0.81407 0.72148 0.56506 0.86980 0.85782 0.87924 0.08841 0.00420 0.06319 1.17429 0.81416 0.72125 0.64458 0.87625 0.87944 0.90133 0.13480 0.15129 0.18012 1.17429 0.81417 0.72017 0.66335 0.91544 0.86036 0.88166 0.19323 0.07537 0.16863 1.17430 0.81414 0.72134 0.64221 0.87207 0.89378 0.88875 0.12481 0.16504 0.15785 1.17430 0.81416 0.72200 0.63629 0.91108 0.86252 0.88170 0.19671 0.08573 0.15960 1.17429 0.81422 0.72064 0.63353 0.87510 0.89234 0.89012 0.13402 0.15047 0.14020 1.17428 0.81414 0.71981 0.65007 0.85912 0.91626 0.88368 0.07499 0.23460 0.15555 1.17425 0.81427 0.72283 0.72283 0.91594 0.89415 0.89469 0.24447 0.20032 0.19725 1.17425 0.81428 0.72332 0.71748 0.91024 0.90584 0.88832 0.23434 0.21358 0.19444 1.17430 0.81418 0.72185 0.62788 0.86081 0.91282 0.87972 0.05289 0.21114 0.14569 1.17431 0.81420 0.72290 0.62230 0.86017 0.91060 0.87973 0.04998 0.20325 0.14755 1.17431 0.81421 0.72354 0.61859 0.86000 0.91149 0.87943 0.05342 0.20448 0.14564 1.17431 0.81421 0.72383 0.61776 0.86029 0.91156 0.87905 0.04759 0.19831 0.14635 1.17432 0.81423 0.72486 0.61189 0.85928 0.91148 0.87823 0.04518 0.19642 0.13819 1.17431 0.81428 0.72449 0.60696 0.85318 0.91418 0.88110 0.04355 0.19538 0.14932 1.17427 0.81436 0.72499 0.68407 0.87636 0.91497 0.90699 0.15556 0.23220 0.21317 0.51410 0.30441 0.51648 0.27058 0.51958 0.27809 0.51756 0.27585 0.51579 0.28784 0.51343 0.29459 0.51760 0.27270 0.51694 0.27985 0.51420 0.29587 0.51313 0.29511 0.51504 0.29333 0.51500 0.29492 0.51304 0.29545 0.51499 0.29352 0.51564 0.27854 0.51636 0.28042 0.51626 0.27287 0.51110 0.27810 0.51055 0.27799 0.51322 0.26553 0.51111 0.27811 0.51045 0.28072 0.51353 0.26308 0.51364 0.29687 0.51577 0.28132 0.51393 0.29475 0.51385 0.29408 0.51381 0.29420 0.51391 0.29339 0.51373 0.29701 0.51372 0.29642 0.51357 0.29886 0.51360 0.29843 0.51422 0.29106 0.51423 0.29101 0.51096 0.27944 0.51145 0.27375 0.51098 0.27936 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 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 H H H H H -0.108265 -0.090011 -0.049844 -0.050823 -0.037621 -0.477520 -0.466666 -0.454298 -0.444081 -0.424940 -0.482511 -0.781002 -0.776085 -0.401266 -0.384982 -0.385121 -0.373279 -0.354089 -0.356758 -0.696935 0.181491 0.212934 0.202325 0.206584 0.196374 0.191975 0.209700 0.203205 0.189930 0.191758 0.191628 0.190088 0.191510 0.191489 0.205818 0.203217 0.210871 0.210799 0.211464 0.221255 0.210780 0.208830 0.223388 0.189487 0.202911 0.191326 0.192068 0.191991 0.192695 0.189261 0.189861 0.187572 0.187971 0.194722 0.194761 0.209604 0.214799 0.209655 0.00000 1.92831238e-02 -1.68016659e-02 -6.48858774e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0490 -0.0427 -0.0165 0.0671 -131.6767 -129.6870 -130.3282 -0.1281 1.1417 0.0854 -1.1127 0.8769 0.2357 -0.1281 1.1417 0.0854 59.3550 0.2032 4.7578 3.6829 -2.2345 5.0046 11.2202 -0.2984 -0.3177 4.0002 -15041.4658 -1644.9562 -1040.3975 -95.7137 47.2084 -93.3920 0.3784 6.1639 -18.8468 -2720.7323 -2634.2020 -450.6455 -0.5650 -6.9102 -33.5781 0 -783.8251799 5.156E-9 1.747E-5 -0.8272548,0.6519856,0.1752692,-0.0952224,0.8488209,0.0635267 C01 [X(C20H38)] 0.0192831 -0.0168017 -0.0064886 @ -0.000036630 0.000009079 0.000019373 0.000027876 0.000002145 -0.000009784 -0.000004181 0.000019002 0.000028390 0.000029913 0.000014417 -0.000047928 -0.000042639 -0.000023632 0.000027391 0.000003858 -0.000007256 0.000010344 0.000031691 -0.000029560 -0.000049376 -0.000027376 0.000001583 0.000030971 0.000008713 0.000035043 -0.000017263 -0.000015895 -0.000022663 0.000026029 -0.000003718 0.000008063 -0.000033397 -0.000000714 -0.000009137 0.000014648 -0.000003886 0.000001426 -0.000008876 0.000008014 0.000029620 0.000071311 0.000019059 -0.000030189 -0.000080665 -0.000006603 0.000021454 0.000066523 -0.000000437 -0.000017463 -0.000057418 -0.000022531 0.000003215 0.000016562 0.000021051 0.000005237 -0.000002362 0.000003814 0.000010506 0.000008017 0.000009088 -0.000006481 0.000005963 -0.000013780 0.000008410 -0.000009594 0.000009977 -0.000013809 -0.000005911 -0.000000090 -0.000000142 0.000001000 0.000011665 -0.000001161 0.000004598 -0.000003954 0.000001352 0.000006624 0.000000200 0.000008040 0.000003261 -0.000026225 -0.000009458 0.000014127 0.000016608 -0.000001897 0.000021460 0.000008678 0.000001962 -0.000001180 -0.000001549 -0.000003469 -0.000016942 0.000007685 0.000000859 0.000002355 -0.000005438 0.000004686 -0.000004936 0.000000612 0.000008488 0.000017922 -0.000001691 -0.000006771 -0.000002691 -0.000007867 -0.000006065 0.000006864 0.000014285 0.000014370 -0.000000884 0.000000813 -0.000013591 -0.000018527 0.000004159 -0.000002954 -0.000008017 -0.000008096 -0.000005088 -0.000007948 0.000013494 0.000002247 0.000005560 -0.000002678 0.000005730 0.000007600 0.000001238 0.000006875 0.000015359 0.000002610 -0.000015956 -0.000005762 -0.000012638 -0.000008664 -0.000008025 -0.000011243 0.000004334 0.000005708 0.000011152 0.000008311 0.000005781 0.000001357 -0.000004806 -0.000014214 0.000000056 -0.000006353 -0.000001715 -0.000000481 0.000009251 0.000009066 0.000001171 0.000002026 -0.000005798 0.000001058 0.000001076 -0.000003244 0.000003055 -0.000007032 0.000004127 -0.000000913 -0.000002203 -0.000010012 -0.000006106 0.000010376 -0.000003153 -0.000001504 0.000002086 -0.000001372 -0.000008313 0.000000388 -0.000018609 0.000004226 -0.000005859 -0.000001329 240.21399999999988 AuxInfo=1/0/N:20,13,12,19,18,17,16,15,14,10,11,7,6,9,8,5,4,3,2,1/rA:58CCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s2;s3;s4;s5s8;s6s7;s3;s4;s5;s11;s14;s15;s16;s17;s18;s19;s1;s2;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000041260 EM64L-G09RevD.01 9-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 168 C1[X(C20H38)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 240.21399999999988 0 1 AuxInfo=1/0/N:20,13,12,19,18,17,16,15,14,10,11,7,6,9,8,5,4,3,2,1/rA:58CCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s2;s3;s4;s5s8;s6s7;s3;s4;s5;s11;s14;s15;s16;s17;s18;s19;s1;s2;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19931.inp" -scrdir="/scratch/" chk=000041260-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000041260 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 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 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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 (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| 0.000287 0.000057 0.085507 0.022702 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.349595e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1604.6891392203 276 632 276 79 79 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 58 58 58 1.00e+00 60 F C20H38 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 0 240.21399999999988 AuxInfo=1/0/N:20,13,12,19,18,17,16,15,14,10,11,7,6,9,8,5,4,3,2,1/rA:58CCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s2;s3;s4;s5s8;s6s7;s3;s4;s5;s11;s14;s15;s16;s17;s18;s19;s1;s2;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6349889 0.0934782 0.0898413 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= 19306 NPrTT= 94062 LenC2= 15584 LenP2D= 47665. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 9.84D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 258 259 259 260 260 MxSgAt= 58 MxSgA2= 58. 1 Closed 1 0 1 -783.255431340259 -783.429678000206 -0.174246659947 -783.820423270513 -0.390745270307 -783.820935550300 -0.000512279787 -783.824735701639 -0.003800151339 -783.824763909864 -0.000028208226 -783.824766814644 -0.000002904780 -783.825073232965 -0.000306418321 -783.825073706526 -0.000000473561 -783.825073703851 0.000000002675 -783.825073728388 -0.000000024537 -783.825073729077 -0.000000000689 -783.825073729088 -0.000000000011 -783.825073729099 -0.000000000011 -783.825073729 14 7.792568837735e+02 -5.025320966309e+03 1.857549869587e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=741510457. IVT= 250978 IEndB= 250978 NGot= 939524096 MDV= 208640468 LenX= 208640468 LenY= 208563851 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 58. Will process 59 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523236 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=741276239. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 177 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 174 vectors produced by pass 0 Test12= 1.56D-14 1.00D-09 XBig12= 1.78D+02 1.71D+00. AX will form 174 AO Fock derivatives at one time. 174 vectors produced by pass 1 Test12= 1.56D-14 1.00D-09 XBig12= 1.89D+01 4.97D-01. 174 vectors produced by pass 2 Test12= 1.56D-14 1.00D-09 XBig12= 3.45D-02 1.72D-02. 173 vectors produced by pass 3 Test12= 1.56D-14 1.00D-09 XBig12= 5.48D-06 1.35D-04. 61 vectors produced by pass 4 Test12= 1.56D-14 1.00D-09 XBig12= 2.03D-10 7.60D-07. 3 vectors produced by pass 5 Test12= 1.56D-14 1.00D-09 XBig12= 8.28D-15 4.57D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 759 with 177 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 211.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 250.642 0.834 199.729 9.772 -0.379 184.355 328.122 0.603 322.894 -0.351 0.299 320.521 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5923.800S Tue May 9 10:58:53 2017 -9.88844 -9.88758 -9.88548 -9.88506 -9.88479 -9.88399 -9.88129 -9.88124 -9.88118 -9.88113 -9.88050 -9.87953 -9.87882 -9.87871 -9.87787 -9.87755 -9.87721 -9.87601 -9.87336 -9.87285 -0.76252 -0.72703 -0.71877 -0.70508 -0.69688 -0.67127 -0.65061 -0.64504 -0.62477 -0.61236 -0.57135 -0.56557 -0.53836 -0.53437 -0.51984 -0.50700 -0.50397 -0.49222 -0.48449 -0.46233 -0.42360 -0.41598 -0.40797 -0.39284 -0.39045 -0.38803 -0.38031 -0.37394 -0.37173 -0.36304 -0.35975 -0.35544 -0.35040 -0.34655 -0.33782 -0.33505 -0.32920 -0.32222 -0.31158 -0.31023 -0.30588 -0.29900 -0.29462 -0.29168 -0.28759 -0.28533 -0.28300 -0.28105 -0.27712 -0.27227 -0.27054 -0.26868 -0.26700 -0.26573 -0.26011 -0.25564 -0.24297 -0.22904 -0.22411 0.07527 0.08172 0.08751 0.08932 0.09300 0.09648 0.09904 0.10533 0.10935 0.11565 0.12123 0.12390 0.13200 0.13606 0.13646 0.14083 0.14220 0.14474 0.14982 0.15337 0.15417 0.15677 0.15785 0.16106 0.16655 0.16982 0.17030 0.17555 0.17789 0.17919 0.18301 0.18529 0.18960 0.19294 0.19502 0.19558 0.19819 0.20206 0.20441 0.20566 0.20757 0.21255 0.21650 0.22062 0.22875 0.23100 0.23623 0.23679 0.23944 0.24425 0.24623 0.24771 0.25194 0.26020 0.26491 0.26898 0.27420 0.28225 0.28283 0.28555 0.29373 0.29889 0.30329 0.31028 0.31237 0.31548 0.32125 0.32828 0.33266 0.33694 0.34470 0.34803 0.35675 0.35964 0.36531 0.37054 0.37608 0.38389 0.38999 0.39356 0.39777 0.40044 0.41568 0.41721 0.42910 0.43391 0.43960 0.45128 0.45260 0.46135 0.47580 0.47689 0.48864 0.49492 0.50099 0.50899 0.51153 0.51443 0.52296 0.52850 0.53376 0.54447 0.55137 0.56115 0.56449 0.57195 0.58003 0.60125 0.61307 0.61406 0.63011 0.65439 0.67738 0.73970 0.75784 0.78709 0.82418 0.84771 0.85103 0.86008 0.87109 0.89010 0.90231 0.91558 0.92738 0.93653 0.95531 0.96669 0.97926 0.98508 0.98788 0.99225 1.00058 1.00809 1.01955 1.02285 1.04277 1.05488 1.06718 1.07989 1.08459 1.08732 1.09718 1.10545 1.10714 1.11432 1.12582 1.12951 1.13853 1.14493 1.14767 1.15698 1.16396 1.17318 1.17468 1.18571 1.19179 1.20060 1.20162 1.20955 1.21781 1.23577 1.25228 1.26548 1.27786 1.31906 1.32745 1.33361 1.35345 1.37559 1.43461 1.46264 1.47451 1.49184 1.56643 1.58099 1.60726 22.45596 22.50811 22.56294 22.57761 22.58804 22.60502 22.63066 22.63978 22.64874 22.66054 22.66921 22.68564 22.69257 22.69855 22.70159 22.70678 22.71752 22.73408 22.74657 22.75025 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 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 H H H H H -0.108408 -0.089807 -0.049654 -0.050789 -0.037635 -0.477536 -0.466502 -0.454314 -0.444079 -0.425159 -0.482628 -0.781100 -0.776096 -0.401214 -0.384963 -0.385105 -0.373249 -0.354083 -0.356696 -0.696959 0.181539 0.212881 0.202318 0.206589 0.196346 0.191955 0.209708 0.203174 0.189891 0.191742 0.191625 0.190085 0.191512 0.191515 0.205845 0.203229 0.210893 0.210808 0.211489 0.221283 0.210799 0.208826 0.223381 0.189474 0.202898 0.191312 0.192059 0.191980 0.192688 0.189249 0.189845 0.187562 0.187964 0.194705 0.194743 0.209606 0.214802 0.209657 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 C C C C C C C C C C C C C C C C C C C C 0.073130 0.123074 0.152665 0.155800 0.158711 -0.075873 -0.073437 -0.070947 -0.062482 -0.027799 -0.068506 -0.137521 -0.133090 -0.008841 -0.001592 -0.000438 0.005846 0.021443 0.032752 -0.062895 0.00000 1.90097302e-02 1.73350463e-02 5.63626480e-03 2.50641843e+02 8.34271980e-01 1.99728730e+02 9.77190822e+00 -3.79056184e-01 1.84355475e+02 -23.4587 -9.9182 -3.7082 -0.0010 -0.0009 0.0006 4.6746 15.6684 28.1431 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -19.2943 13.3265 27.9202 40.6217 58.1938 69.9881 90.1169 91.1664 99.3310 126.0850 133.3568 143.2220 151.3966 179.2586 200.3604 214.5659 229.4017 238.0732 252.8964 269.0885 280.8662 293.7487 333.5959 339.9340 352.8265 377.0036 393.8313 424.0848 431.3686 450.6286 462.7730 481.6786 486.5474 541.6822 565.3048 622.7221 717.1478 722.0728 738.5062 772.2247 784.4670 808.7498 815.1551 832.2598 837.9228 865.8744 875.2018 886.0235 896.6096 921.2590 924.7125 941.5390 951.4340 963.5648 987.9111 994.4721 1004.6474 1017.2274 1024.6137 1029.7908 1037.0513 1051.2744 1058.4299 1062.6724 1070.0049 1077.2158 1077.4306 1079.5845 1081.1413 1092.8911 1114.7365 1131.3472 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