Gaussian 09 GINC-KIMIK2121 CBGUSER 000134749 EM64L-G09RevD.01 11-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 332.22169999999977 0 1 AuxInfo=1/0/N:19,16,14,15,23,13,20,12,24,26,21,17,18,25,8,7,9,11,22,10,6,5,2,1,4,3/CRV:9.3,13.3,14.3,19.3,25.1,26.1/rA:56OOO1O1OCCCCCCCCCCCCC3CCCC3CC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s8;s9;s6;s6;s9s12;s7;s11s14;s8;s1s6;s10;s16s18;s10;s2s10;s3s11;s20;s18;s4s23s24;s5s22;s7;s8;s9;s11;s12;s12;s13;s13;s14;s14;s16;s16;s15;s15;s17;s17;s19;s19;s20;s20;s21;s21;s23;s23;s24;s1;s26;s26;s2;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18128.inp" -scrdir="/scratch/" chk=000134749.chk nprocshared=8 mem=21GB #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 000134749 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 16 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 2 3 4 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 16 16 16 17 17 18 18 19 19 20 20 20 21 21 22 23 23 23 24 24 26 26 17 52 21 55 22 25 26 56 7 11 12 17 8 14 27 9 16 28 10 13 29 18 20 21 15 22 30 13 31 32 33 34 15 35 36 39 40 19 37 38 41 42 19 24 43 44 23 45 46 47 48 26 25 49 50 25 51 53 54 1.4079 0.9724 1.4097 0.9723 1.23 1.2287 1.412 0.9724 1.5443 1.545 1.5345 1.5514 1.5317 1.5247 1.1031 1.5717 1.5404 1.0953 1.5718 1.5511 1.1015 1.5343 1.5555 1.5501 1.5432 1.4973 1.0988 1.5403 1.0981 1.0949 1.0939 1.0951 1.5394 1.0949 1.0955 1.0949 1.0966 1.5301 1.0963 1.0982 1.0941 1.0926 1.5085 1.3435 1.0947 1.0971 1.5177 1.0946 1.0981 1.0948 1.0924 1.514 1.5072 1.0943 1.0955 1.4819 1.0846 1.0911 1.0933 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 21 26 7 7 7 11 11 12 6 6 6 8 8 14 7 7 7 9 9 16 8 8 8 10 10 13 9 9 9 18 18 20 6 6 6 15 15 22 6 6 6 13 13 31 9 9 9 12 12 33 7 7 7 15 15 35 11 11 11 14 14 39 8 8 8 19 19 37 1 1 1 6 6 41 10 10 19 16 16 16 18 18 43 10 10 10 23 23 45 2 2 2 10 10 47 3 3 11 20 20 20 25 25 49 18 18 25 4 4 23 5 5 5 22 22 53 1 2 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 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 52 55 56 11 12 17 12 17 17 8 14 27 14 27 27 9 16 28 16 28 28 10 13 29 13 29 29 18 20 21 20 21 21 15 22 30 22 30 30 13 31 32 31 32 32 12 33 34 33 34 34 15 35 36 35 36 36 14 39 40 39 40 40 19 37 38 37 38 38 6 41 42 41 42 42 19 24 24 18 43 44 43 44 44 23 45 46 45 46 46 10 47 48 47 48 48 11 26 26 25 49 50 49 50 50 25 51 51 23 24 24 22 53 54 53 54 54 107.3689 107.3198 107.4864 99.2625 107.8734 113.9831 114.8301 110.9921 109.6371 112.8002 103.4074 108.4035 119.145 106.562 105.9967 108.5221 111.7097 108.7584 111.5777 109.3038 106.9055 111.5955 111.5532 106.1771 114.5843 106.8906 105.3673 105.7433 113.4369 111.7601 110.1064 110.5375 105.3346 104.2677 114.4305 110.2977 112.4085 107.3841 107.8437 111.8606 109.7819 111.8687 108.2906 108.8358 105.9742 113.4195 110.5536 109.879 109.3092 107.0345 106.3476 103.7421 112.1041 111.5838 111.2444 110.6235 107.5808 106.3967 114.1837 109.6547 109.7581 110.2438 106.6186 112.4755 109.9971 109.5514 108.7719 109.228 106.642 107.5712 108.237 108.1766 112.4262 112.894 107.3742 115.4732 124.4914 119.6576 109.0952 110.8203 108.7108 110.8197 111.4464 105.9076 113.5892 111.2572 111.15 109.6211 105.9739 104.7585 107.7915 107.7521 108.5277 111.0836 113.7639 107.7395 121.2992 122.4175 116.2833 109.252 112.1359 109.4164 109.133 108.5992 108.2365 120.7042 122.1525 116.8047 122.1027 120.0775 117.6549 110.6761 108.7595 108.1739 110.6351 108.9718 109.5823 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 52 52 52 55 55 55 56 56 56 11 11 11 12 12 12 17 17 17 7 7 7 12 12 12 17 17 17 7 7 7 11 11 11 17 17 17 7 7 7 11 11 11 12 12 12 6 6 6 14 14 14 27 27 27 6 6 6 8 8 8 27 27 27 7 7 7 16 16 16 28 28 28 7 7 7 9 9 9 28 28 28 8 8 8 13 13 13 29 29 29 8 8 8 10 10 10 29 29 29 9 9 20 20 21 21 9 9 9 18 18 18 21 21 21 9 9 9 18 18 18 20 20 20 6 6 6 22 22 22 30 30 30 6 6 15 15 30 30 6 6 6 31 31 31 32 32 32 7 7 7 35 35 35 36 36 36 8 8 8 37 37 37 38 38 38 10 10 10 24 24 24 10 10 19 19 10 10 10 45 45 45 46 46 46 3 3 3 11 11 11 20 20 49 49 50 50 18 18 51 51 1 1 1 2 2 2 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 17 17 17 21 21 21 26 26 26 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 17 17 17 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 16 16 16 16 16 16 16 16 16 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 15 15 15 15 15 15 15 15 15 22 22 22 22 22 22 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 24 24 24 24 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 25 25 25 25 25 25 25 25 25 25 6 41 42 10 47 48 22 53 54 8 14 27 8 14 27 8 14 27 15 22 30 15 22 30 15 22 30 13 31 32 13 31 32 13 31 32 1 41 42 1 41 42 1 41 42 9 16 28 9 16 28 9 16 28 15 35 36 15 35 36 15 35 36 10 13 29 10 13 29 10 13 29 19 37 38 19 37 38 19 37 38 18 20 21 18 20 21 18 20 21 12 33 34 12 33 34 12 33 34 19 24 19 24 19 24 23 45 46 23 45 46 23 45 46 2 47 48 2 47 48 2 47 48 14 39 40 14 39 40 14 39 40 3 26 3 26 3 26 9 33 34 9 33 34 9 33 34 11 39 40 11 39 40 11 39 40 18 43 44 18 43 44 18 43 44 16 43 44 16 43 44 25 51 25 51 25 49 50 25 49 50 25 49 50 5 53 54 5 53 54 4 24 4 24 4 24 4 23 4 23 -179.6887 -57.9754 58.0711 -178.9507 -58.9891 57.4152 -65.5889 56.1458 175.0956 177.8087 47.7699 -64.4327 -62.2148 167.7464 55.5438 59.786 -70.2528 177.5446 -40.3179 -163.5163 74.6905 -155.0329 81.7687 -40.0245 79.9264 -43.2719 -165.0651 56.4683 -63.774 178.8713 166.0748 45.8326 -71.5221 -68.1785 171.5792 54.2245 178.5038 59.4381 -62.2266 67.441 -51.6247 -173.2894 -60.4722 -179.5379 58.7974 60.1767 -176.3978 -58.6377 -178.3302 -54.9047 62.8554 -58.6592 64.7664 -177.4736 -36.6451 -156.7735 82.4783 -162.7345 77.1371 -43.6111 77.3063 -42.8221 -163.5703 177.8522 -52.5476 61.7362 54.3475 -176.0524 -61.7686 -63.6779 65.9223 -179.7939 -174.1041 64.4863 -52.4274 -52.4259 -173.8354 69.2509 67.0294 -54.3802 -171.2938 -55.5039 -176.2667 64.8264 176.5019 55.7391 -63.1677 60.1759 -60.5869 -179.4938 50.3759 -72.8032 170.1176 178.3914 55.2123 -61.8669 -64.409 172.4119 55.3327 60.4918 -112.3991 -176.6025 10.5065 -60.6341 126.4749 75.608 -48.6584 -164.9914 -42.6611 -166.9275 76.7395 -161.8549 73.8788 -42.4543 -177.959 64.2073 -57.5657 -60.4743 -178.308 59.919 58.432 -59.4017 178.8253 18.9042 -102.3224 138.1197 143.4084 22.1818 -97.3761 -98.1405 140.6329 21.075 87.7782 -92.2052 -30.9144 149.1022 -149.0947 30.9218 -52.9081 70.9522 -174.2589 68.2016 -167.9381 -53.1492 -177.0267 -53.1664 61.6225 10.782 134.7989 -108.0481 131.4923 -104.4907 12.6622 -108.9978 15.0191 132.1721 53.3245 -68.9547 175.044 175.4305 53.1513 -62.8501 -68.536 169.1847 53.1834 -59.9782 62.3014 179.9744 113.2809 -124.4395 -6.7665 5.9336 179.0374 -166.6795 6.4244 57.5005 -63.6225 176.2718 -177.3528 61.5243 -58.5815 -64.8108 174.0663 53.9606 0.5742 -120.0508 119.4074 -179.4425 59.9325 -60.6093 144.0424 -40.6254 -93.0267 82.3055 24.7638 -159.9041 -174.6396 9.9295 11.9002 -163.5307 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 336 336 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 56 56 56 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= 23436 NPrTT= 118006 LenC2= 20346 LenP2D= 63645. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 6.42D-04 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 336 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00094 0.00245 0.00261 0.00289 0.00477 0.00484 0.00535 0.00599 0.00613 0.00685 0.00786 0.00956 0.01150 0.01221 0.01366 0.01455 0.01521 0.01734 0.01974 0.02207 0.02356 0.02612 0.02737 0.02831 0.03206 0.03303 0.03455 0.03557 0.03879 0.04106 0.04156 0.04301 0.04370 0.04622 0.04626 0.04719 0.04772 0.04803 0.04829 0.04923 0.04993 0.05097 0.05193 0.05339 0.05448 0.05479 0.05507 0.05674 0.05724 0.05780 0.05856 0.05936 0.06061 0.06081 0.06258 0.06320 0.06888 0.06964 0.07176 0.07411 0.07576 0.07686 0.08002 0.08073 0.08227 0.08327 0.08544 0.08631 0.08801 0.09073 0.09349 0.10061 0.10186 0.11057 0.11256 0.11451 0.11580 0.11972 0.12144 0.12357 0.13592 0.13630 0.13958 0.14361 0.14925 0.15173 0.15775 0.15980 0.16158 0.16327 0.17161 0.17961 0.18308 0.19116 0.19875 0.20180 0.20914 0.21449 0.21871 0.22299 0.22844 0.23180 0.24217 0.24931 0.25231 0.25876 0.26203 0.26623 0.26697 0.26928 0.27217 0.27647 0.28297 0.28348 0.28465 0.28813 0.28886 0.29322 0.29395 0.29798 0.30033 0.30535 0.30948 0.31585 0.33090 0.33371 0.33529 0.33766 0.33876 0.33892 0.33924 0.34008 0.34050 0.34075 0.34120 0.34186 0.34192 0.34236 0.34241 0.34252 0.34266 0.34278 0.34295 0.34309 0.34328 0.34375 0.34407 0.34498 0.34560 0.34803 0.34944 0.35416 0.37744 0.41700 0.44233 0.45223 0.49892 0.52802 0.53012 0.54355 0.85688 0.89842 RFO step: Lambda=-1.17626806D-07. 1 2 0.00056925 0.00000025 0.00000022 0.00000006 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 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 2.77498 1.87238 2.78023 1.86990 2.40405 2.39924 2.72676 1.88892 2.95632 2.99362 2.91747 2.94992 2.92060 2.92929 2.10716 2.96890 2.92658 2.09790 3.00134 2.93918 2.10464 2.90277 2.94501 2.93870 2.96721 2.85585 2.09665 2.93631 2.09862 2.08911 2.09194 2.08848 2.96418 2.08561 2.09078 2.08594 2.08632 2.94453 2.09157 2.09680 2.09108 2.08213 2.85784 2.59105 2.09090 2.08731 2.91199 2.08934 2.09099 2.09764 2.09382 2.88355 2.88981 2.09811 2.08662 2.78916 2.07464 2.09974 2.10230 1.89477 1.91358 1.86315 1.72022 1.90496 1.95225 2.01797 1.93449 1.92562 1.98067 1.81753 1.84355 2.09569 1.84834 1.86088 1.88467 1.94417 1.89996 1.95892 1.90393 1.87128 1.95842 1.94178 1.84568 1.99648 1.84477 1.86479 1.84516 1.98592 1.91954 1.92325 1.92901 1.86193 1.80788 2.02204 1.84830 1.98840 1.91278 1.87817 1.93892 1.90489 1.92724 1.90438 1.90196 1.88555 1.96807 1.93027 1.91692 1.90333 1.88666 1.85463 1.81583 1.95573 1.93963 1.95030 1.93632 1.86762 1.85227 1.91541 1.92498 1.94922 1.95146 1.87111 1.95856 1.91605 1.90827 1.91343 1.89573 1.86956 1.96543 1.92837 1.83047 1.93433 1.91693 1.88391 2.01723 2.14413 2.11012 1.87750 1.91523 1.92047 1.94292 1.93285 1.87524 1.99480 1.92198 1.86220 1.92144 1.89388 1.86387 1.87275 1.93103 1.92032 1.89902 1.94894 1.89202 2.16006 2.06110 2.06201 1.94033 1.93725 1.94504 1.87814 1.89723 1.86279 2.16463 2.09822 2.01844 2.13091 2.12947 2.02070 1.96261 1.92098 1.92571 1.89268 1.88890 1.87019 -1.59725 0.57617 2.60201 -3.00472 -0.93541 1.15482 0.06679 2.17896 -2.04388 -3.14096 0.83334 -1.12373 -1.02897 2.94533 0.98826 1.10692 -1.20196 3.12415 -0.74927 -2.93971 1.26332 -2.77571 1.31704 -0.76311 1.29965 -0.89079 -2.97094 0.95326 -1.14734 3.06563 2.87232 0.77172 -1.29850 -1.19855 2.98404 0.91381 -3.00084 1.11220 -0.96788 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0.00004 0.00003 -0.00004 0.00003 0.00000 -0.00001 -0.00001 -0.00006 0.00001 0.00005 -0.00004 -0.00001 0.00007 0.00009 0.00013 -0.00015 0.00007 -0.00011 -0.00003 0.00000 -0.00011 0.00012 -0.00008 -0.00005 -0.00001 0.00000 0.00008 0.00008 0.00001 0.00003 -0.00003 0.00007 0.00002 -0.00009 -0.00012 0.00020 -0.00009 -0.00007 -0.00004 0.00012 0.00108 0.00109 0.00097 0.00114 0.00135 0.00130 -0.00051 -0.00054 -0.00032 -0.00003 0.00004 0.00003 0.00005 0.00012 0.00011 -0.00012 -0.00006 -0.00006 0.00023 0.00019 0.00013 0.00022 0.00019 0.00012 0.00023 0.00019 0.00012 0.00011 0.00004 0.00005 0.00019 0.00013 0.00013 0.00027 0.00020 0.00020 -0.00013 -0.00009 -0.00014 -0.00023 -0.00018 -0.00024 -0.00030 -0.00025 -0.00031 -0.00007 -0.00009 -0.00001 -0.00017 -0.00019 -0.00011 -0.00008 -0.00011 -0.00003 -0.00026 -0.00029 -0.00034 -0.00020 -0.00024 -0.00028 -0.00029 -0.00033 -0.00037 0.00028 0.00000 0.00017 0.00030 0.00003 0.00020 0.00028 0.00001 0.00018 -0.00007 -0.00009 -0.00008 -0.00005 -0.00007 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-0.00045 -0.00049 0.00040 0.00044 0.00018 0.00022 2.77510 1.87235 2.78026 1.86991 2.40418 2.39918 2.72684 1.88916 2.95638 2.99349 2.91745 2.94989 2.92055 2.92922 2.10718 2.96886 2.92658 2.09792 3.00116 2.93917 2.10466 2.90276 2.94502 2.93871 2.96738 2.85574 2.09670 2.93623 2.09861 2.08912 2.09194 2.08849 2.96416 2.08557 2.09080 2.08590 2.08631 2.94446 2.09156 2.09680 2.09107 2.08214 2.85788 2.59102 2.09091 2.08731 2.91203 2.08934 2.09098 2.09765 2.09383 2.88361 2.88985 2.09810 2.08661 2.78922 2.07464 2.09970 2.10227 1.89478 1.91363 1.86293 1.72029 1.90490 1.95219 2.01803 1.93456 1.92554 1.98069 1.81747 1.84353 2.09567 1.84840 1.86092 1.88472 1.94414 1.89998 1.95889 1.90385 1.87135 1.95829 1.94170 1.84583 1.99641 1.84484 1.86489 1.84515 1.98584 1.91941 1.92330 1.92894 1.86216 1.80792 2.02215 1.84843 1.98835 1.91263 1.87809 1.93888 1.90487 1.92722 1.90446 1.90194 1.88556 1.96806 1.93021 1.91695 1.90330 1.88670 1.85466 1.81586 1.95580 1.93951 1.95029 1.93629 1.86768 1.85224 1.91545 1.92487 1.94924 1.95141 1.87123 1.95858 1.91606 1.90822 1.91342 1.89574 1.86956 1.96554 1.92828 1.83035 1.93432 1.91704 1.88391 2.01722 2.14413 2.11017 1.87754 1.91519 1.92049 1.94292 1.93284 1.87523 1.99474 1.92200 1.86225 1.92140 1.89387 1.86393 1.87284 1.93116 1.92017 1.89909 1.94884 1.89200 2.16006 2.06098 2.06213 1.94025 1.93720 1.94503 1.87814 1.89730 1.86287 2.16464 2.09824 2.01841 2.13098 2.12949 2.02061 1.96249 1.92118 1.92562 1.89261 1.88886 1.87031 -1.59617 0.57726 2.60297 -3.00358 -0.93406 1.15613 0.06628 2.17842 -2.04420 -3.14099 0.83338 -1.12370 -1.02891 2.94545 0.98837 1.10680 -1.20202 3.12409 -0.74904 -2.93952 1.26345 -2.77548 1.31723 -0.76299 1.29988 -0.89060 -2.97082 0.95337 -1.14730 3.06567 2.87252 0.77185 -1.29837 -1.19828 2.98424 0.91402 -3.00097 1.11211 -0.96802 1.38106 -0.78905 -2.86918 -0.87709 -3.04719 1.15586 1.02109 -3.10356 -1.04370 -3.09782 -0.93929 1.12058 -0.99331 1.16522 -3.05810 -0.59576 -2.70564 1.48896 -2.83616 1.33714 -0.75145 1.34874 -0.76115 -2.84973 3.05931 -0.96221 1.05630 0.90973 -3.11179 -1.09328 -1.16156 1.10010 3.11862 -3.02337 1.12737 -0.91881 -0.90757 -3.04001 1.19699 1.18278 -0.94966 -2.99585 -0.93750 -3.05042 1.14511 3.11270 0.99978 -1.08788 1.06611 -1.04681 -3.13447 0.96018 -1.17606 3.06556 -3.08162 1.06533 -0.97623 -1.04655 3.10039 1.05883 1.07616 -1.90299 -3.05401 0.25003 -1.00014 2.30389 1.30619 -0.86707 -2.88370 -0.76248 -2.93574 1.33082 -2.85717 1.25275 -0.76387 -2.91570 1.27736 -0.81027 -0.88503 -2.97517 1.22039 1.20602 -0.88411 -2.97174 0.40660 -1.70221 2.52325 2.61857 0.50976 -1.54796 -1.55970 2.61468 0.55695 1.35635 -1.79003 -0.73878 2.39803 -2.86292 0.27389 -0.95510 1.19617 -3.07770 1.14581 -2.98610 -0.97679 -3.08220 -0.93093 1.07838 0.10911 2.19596 -1.99040 2.22269 -1.97365 0.12317 -1.97780 0.10905 2.20588 0.95424 -1.16201 3.06134 3.08818 0.97194 -1.08789 -1.15752 3.00941 0.94958 -1.09199 1.00681 3.09188 1.89058 -2.29381 -0.20874 0.07384 -3.13673 -2.89690 0.17571 0.95736 -1.13251 3.07688 3.13094 1.04107 -1.03272 -1.11815 3.07517 1.00138 -0.04279 -2.17124 2.08865 3.10331 0.97486 -1.04843 2.59910 -0.61095 -1.55942 1.51372 0.45191 -2.75813 -3.09561 0.11438 0.11211 -2.96110 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000150 0.000013 0.004667 0.000569 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.041254e-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 2 2 3 4 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 16 16 16 17 17 18 18 19 19 20 20 20 21 21 22 23 23 23 24 24 26 26 17 52 21 55 22 25 26 56 7 11 12 17 8 14 27 9 16 28 10 13 29 18 20 21 15 22 30 13 31 32 33 34 15 35 36 39 40 19 37 38 41 42 19 24 43 44 23 45 46 47 48 26 25 49 50 25 51 53 54 1.4685 0.9908 1.4712 0.9895 1.2722 1.2696 1.4429 0.9996 1.5644 1.5842 1.5439 1.561 1.5455 1.5501 1.1151 1.5711 1.5487 1.1102 1.5882 1.5553 1.1137 1.5361 1.5584 1.5551 1.5702 1.5112 1.1095 1.5538 1.1105 1.1055 1.107 1.1052 1.5686 1.1037 1.1064 1.1038 1.104 1.5582 1.1068 1.1096 1.1066 1.1018 1.5123 1.3711 1.1065 1.1046 1.541 1.1056 1.1065 1.11 1.108 1.5259 1.5292 1.1103 1.1042 1.476 1.0979 1.1111 1.1125 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 17 21 26 7 7 7 11 11 12 6 6 6 8 8 14 7 7 7 9 9 16 8 8 8 10 10 13 9 9 9 18 18 20 6 6 6 15 15 22 6 6 6 13 13 31 9 9 9 12 12 33 7 7 7 15 15 35 11 11 11 14 14 39 8 8 8 19 19 37 1 1 1 6 6 41 10 10 19 16 16 16 18 18 43 10 10 10 23 23 45 2 2 2 10 10 47 3 3 11 20 20 20 25 25 49 18 18 25 4 4 23 5 5 5 22 22 53 1 2 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 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 52 55 56 11 12 17 12 17 17 8 14 27 14 27 27 9 16 28 16 28 28 10 13 29 13 29 29 18 20 21 20 21 21 15 22 30 22 30 30 13 31 32 31 32 32 12 33 34 33 34 34 15 35 36 35 36 36 14 39 40 39 40 40 19 37 38 37 38 38 6 41 42 41 42 42 19 24 24 18 43 44 43 44 44 23 45 46 45 46 46 10 47 48 47 48 48 11 26 26 25 49 50 49 50 50 25 51 51 23 24 24 22 53 54 53 54 54 108.5621 109.64 106.7507 98.5614 109.1459 111.8556 115.621 110.8383 110.3297 113.4843 104.1368 105.6276 120.0744 105.9023 106.6205 107.9834 111.3927 108.86 112.238 109.0873 107.2162 112.2091 111.2558 105.7496 114.3901 105.6975 106.8446 105.7199 113.7846 109.9813 110.1943 110.5243 106.6805 103.5839 115.8541 105.8999 113.927 109.5945 107.6112 111.0917 109.1421 110.4227 109.113 108.9743 108.0339 112.7624 110.5963 109.8312 109.0527 108.0976 106.2626 104.0394 112.0548 111.1323 111.744 110.9431 107.0067 106.1272 109.745 110.2934 111.6819 111.8102 107.2065 112.217 109.7813 109.3356 109.6313 108.6173 107.118 112.611 110.4877 104.8784 110.8287 109.8319 107.9403 115.5788 122.8497 120.9012 107.573 109.7346 110.0348 111.3211 110.744 107.4433 114.2938 110.1215 106.6961 110.0907 108.5116 106.7918 107.3005 110.64 110.0263 108.806 111.6662 108.4049 123.7625 118.0922 118.1447 111.1728 110.9964 111.4424 107.6096 108.7031 106.7303 124.0241 120.2189 115.648 122.0921 122.0098 115.7774 112.4493 110.0639 110.3351 108.4425 108.226 107.1539 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 52 52 52 55 55 55 56 56 56 11 11 11 12 12 12 17 17 17 7 7 7 12 12 12 17 17 17 7 7 7 11 11 11 17 17 17 7 7 7 11 11 11 12 12 12 6 6 6 14 14 14 27 27 27 6 6 6 8 8 8 27 27 27 7 7 7 16 16 16 28 28 28 7 7 7 9 9 9 28 28 28 8 8 8 13 13 13 29 29 29 8 8 8 10 10 10 29 29 29 9 9 20 20 21 21 9 9 9 18 18 18 21 21 21 9 9 9 18 18 18 20 20 20 6 6 6 22 22 22 30 30 30 6 6 15 15 30 30 6 6 6 31 31 31 32 32 32 7 7 7 35 35 35 36 36 36 8 8 8 37 37 37 38 38 38 10 10 10 24 24 24 10 10 19 19 10 10 10 45 45 45 46 46 46 3 3 3 11 11 11 20 20 49 49 50 50 18 18 51 1 1 1 2 2 2 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 17 17 17 21 21 21 26 26 26 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 17 17 17 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 16 16 16 16 16 16 16 16 16 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 15 15 15 15 15 15 15 15 15 22 22 22 22 22 22 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 24 24 24 24 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 25 25 25 25 25 25 25 25 25 6 41 42 10 47 48 22 53 54 8 14 27 8 14 27 8 14 27 15 22 30 15 22 30 15 22 30 13 31 32 13 31 32 13 31 32 1 41 42 1 41 42 1 41 42 9 16 28 9 16 28 9 16 28 15 35 36 15 35 36 15 35 36 10 13 29 10 13 29 10 13 29 19 37 38 19 37 38 19 37 38 18 20 21 18 20 21 18 20 21 12 33 34 12 33 34 12 33 34 19 24 19 24 19 24 23 45 46 23 45 46 23 45 46 2 47 48 2 47 48 2 47 48 14 39 40 14 39 40 14 39 40 3 26 3 26 3 26 9 33 34 9 33 34 9 33 34 11 39 40 11 39 40 11 39 40 18 43 44 18 43 44 18 43 44 16 43 44 16 43 44 25 51 25 51 25 49 50 25 49 50 25 49 50 5 53 54 5 53 54 4 24 4 24 4 24 4 23 4 -91.5156 33.0122 149.0841 -172.1579 -53.5951 66.1665 3.8268 124.8452 -117.1059 -179.9636 47.7469 -64.385 -58.9555 168.755 56.6231 63.4221 -68.8675 179.0006 -42.9301 -168.4328 72.383 -159.0363 75.461 -43.7231 74.4645 -51.0382 -170.2224 54.6179 -65.7376 175.6474 164.5719 44.2165 -74.3985 -68.6718 170.9727 52.3577 -171.9356 63.7242 -55.4553 79.1416 -45.1986 -164.3781 -50.2368 -174.577 66.2436 58.5082 -177.8157 -59.7987 -177.4826 -53.8065 64.2106 -56.9078 66.7684 -175.2146 -34.1195 -155.0051 85.3304 -162.4886 76.6259 -43.0387 77.2937 -43.5919 -163.2564 175.2698 -55.1309 60.5121 52.1065 -178.2943 -62.6513 -66.5689 63.0303 178.6733 -173.2224 64.5989 -52.6398 -51.997 -174.1757 68.5856 67.7751 -54.4037 -171.6423 -53.6956 -174.7568 65.6382 178.3472 57.286 -62.319 61.0939 -59.9672 -179.5723 55.006 -67.3965 175.6318 -176.5539 61.0436 -55.928 -59.9599 177.6376 60.666 61.6534 -109.0268 -174.9838 14.336 -57.3212 131.9986 74.8364 -49.6878 -165.2255 -43.6913 -168.2155 76.2468 -163.704 71.7717 -43.766 -167.1399 73.1184 -46.4972 -50.7838 -170.5255 69.859 69.0161 -50.7256 -170.3411 23.3193 -97.5044 144.6025 150.0475 29.2238 -88.6693 -89.3356 149.8407 31.9477 77.7356 -102.5471 -42.3002 137.4171 -164.0208 15.6965 -54.7094 68.5555 -176.3221 65.6632 -171.0718 -55.9494 -176.5868 -53.3219 61.8005 6.2269 125.7919 -114.0767 127.3205 -113.1145 7.0169 -113.3516 6.2134 126.3448 54.6856 -66.5663 175.4127 176.9497 55.6978 -62.3232 -66.3115 172.4366 54.4156 -62.5779 57.6755 177.1424 108.299 -131.4476 -11.9807 4.2346 -179.7307 -165.9637 10.0709 54.8381 -64.9079 176.2758 179.3788 59.6328 -59.1835 -64.0787 176.1753 57.359 -2.466 -124.4093 119.6691 177.8004 55.8571 -60.0645 148.9441 -34.9756 -89.3151 86.7652 25.9185 -158.0011 -177.3878 6.5283 6.4129 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 332.22169999999977 AuxInfo=1/0/N:19,16,14,15,23,13,20,12,24,26,21,17,18,25,8,7,9,11,22,10,6,5,2,1,4,3/CRV:9.3,13.3,14.3,19.3,25.1,26.1/rA:56OOO1O1OCCCCCCCCCCCCC3CCCC3CC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s8;s9;s6;s6;s9s12;s7;s11s14;s8;s1s6;s10;s16s18;s10;s2s10;s3s11;s20;s18;s4s23s24;s5s22;s7;s8;s9;s11;s12;s12;s13;s13;s14;s14;s16;s16;s15;s15;s17;s17;s19;s19;s20;s20;s21;s21;s23;s23;s24;s1;s26;s26;s2;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4488075 0.1054873 0.1021141 -9.97491 -9.96719 -9.95250 -9.95130 -9.94286 -9.92929 -9.92438 -9.92246 -9.91640 -9.91037 -9.90715 -9.90663 -9.90201 -9.90189 -9.90095 -9.89833 -9.89270 -9.89261 -9.89134 -9.89122 -9.89019 -0.97297 -0.96443 -0.96327 -0.95003 -0.93605 -0.81175 -0.79083 -0.74077 -0.73430 -0.70779 -0.69478 -0.67966 -0.66680 -0.65480 -0.63258 -0.62103 -0.60401 -0.58108 -0.56596 -0.54632 -0.53837 -0.52036 -0.50542 -0.49846 -0.48792 -0.48384 -0.47830 -0.45762 -0.45457 -0.45102 -0.44366 -0.43433 -0.43327 -0.42275 -0.41130 -0.40863 -0.39882 -0.39482 -0.39405 -0.38592 -0.38192 -0.37700 -0.36948 -0.36388 -0.35629 -0.35214 -0.35133 -0.34248 -0.33539 -0.32847 -0.32703 -0.32223 -0.32120 -0.31745 -0.31048 -0.30410 -0.29987 -0.29666 -0.29019 -0.28810 -0.28306 -0.27827 -0.27644 -0.27281 -0.26448 -0.25421 -0.22990 -0.22704 -0.22387 -0.22151 -0.19391 -0.18060 -0.07180 -0.05338 0.01830 0.02061 0.02999 0.04991 0.06139 0.06347 0.06955 0.07294 0.07894 0.08609 0.09077 0.09741 0.10278 0.10951 0.11710 0.12116 0.12345 0.12721 0.12959 0.13156 0.13460 0.13694 0.14309 0.14670 0.14883 0.15109 0.15784 0.16151 0.16337 0.16772 0.17223 0.17477 0.17697 0.17998 0.18150 0.18626 0.18767 0.19365 0.19696 0.20523 0.21250 0.21647 0.22156 0.22311 0.22552 0.23221 0.23679 0.24301 0.24586 0.24903 0.25171 0.25510 0.25984 0.26629 0.27624 0.27961 0.28693 0.28966 0.30426 0.30693 0.30813 0.31389 0.31642 0.32133 0.33411 0.33776 0.34108 0.35009 0.35308 0.35923 0.36140 0.36845 0.37444 0.37658 0.38418 0.38912 0.39343 0.40136 0.40795 0.41963 0.42312 0.43073 0.43762 0.44029 0.45139 0.45785 0.45989 0.46609 0.47093 0.47706 0.47863 0.48344 0.48681 0.49460 0.50678 0.51529 0.51945 0.52134 0.53429 0.54204 0.55203 0.55866 0.56317 0.56941 0.57246 0.57950 0.59190 0.60133 0.60431 0.61686 0.62689 0.63088 0.63994 0.64936 0.65614 0.66633 0.67666 0.68060 0.68718 0.71999 0.72982 0.74226 0.76018 0.77599 0.79414 0.81053 0.81428 0.82251 0.83513 0.84085 0.86055 0.86383 0.86817 0.87758 0.87965 0.89040 0.90143 0.90545 0.91737 0.92301 0.92826 0.94657 0.95249 0.95866 0.97645 0.98496 0.99034 1.00515 1.01515 1.02053 1.02730 1.03263 1.04055 1.05599 1.06296 1.08360 1.09395 1.10220 1.11853 1.12456 1.13119 1.13681 1.14679 1.15631 1.16957 1.17424 1.18377 1.20173 1.20308 1.21423 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0.05772 0.02192 -0.19812 -0.15428 0.17245 -0.06696 -0.14093 0.10601 0.03626 -0.10892 -0.07259 0.11096 -0.07613 -0.04256 -0.20195 0.16502 -0.13736 -0.05973 0.04191 -0.18663 -0.09423 0.06418 -0.03657 0.13053 -0.01780 0.03286 0.41003 0.11254 0.43735 -0.03111 0.07277 0.11611 -0.39458 -0.24247 0.22632 0.12160 -0.06114 0.13203 -0.24515 -0.09792 -0.52999 -0.28041 -0.16138 -0.09282 -0.52639 0.01189 0.21069 -0.04311 0.09406 -0.03306 0.09372 -0.19340 -0.19447 0.06477 -0.06576 -0.02864 -0.08228 -0.09033 0.05955 0.06510 0.04418 -0.08679 0.09345 0.07364 0.06280 0.00327 -0.08768 0.04452 0.06076 -0.00907 -0.05086 -0.03992 -0.02283 -0.07052 0.04616 0.04990 0.12497 -0.12436 0.54622 0.00138 -0.01852 0.00198 0.13013 0.00032 -0.00063 -0.00562 0.00569 0.00155 -0.00195 0.00230 -0.00226 -0.00384 0.00138 0.00063 0.00246 -0.00399 -0.00152 -0.00073 0.00173 0.00157 -0.00245 -0.00007 -0.00187 -0.00041 -0.01941 0.00714 0.00937 -0.00012 0.00091 -0.00012 0.00004 0.00052 -0.00016 -0.00001 -0.00075 0.00005 0.00003 0.00006 0.00046 0.00007 -0.00002 0.00005 0.00008 0.00027 0.00044 0.00017 0.00013 -0.00002 0.00025 -0.00016 0.00007 0.00001 0.00003 0.00003 0.00018 0.00404 -0.00042 -0.00308 0.00012 0.00622 -0.00312 0.00168 0.00225 -0.00068 -0.00336 0.00865 -0.01535 0.00838 0.01826 -0.02126 -0.02193 0.00144 0.00310 -0.00824 -0.01196 0.04213 -0.02153 0.00682 0.02062 -0.00179 0.01477 -0.06597 -0.04769 -0.05804 0.00328 -0.03566 0.01419 0.01673 0.00001 0.06676 0.01406 0.03119 0.00197 0.03234 0.01021 0.00624 -0.01623 0.00143 -0.00500 0.02008 -0.00324 -0.00057 -0.00579 -0.00281 -0.00915 0.01596 -0.00614 0.02554 -0.01269 -0.02006 -0.01796 0.01189 -0.00238 -0.01159 0.01045 0.00049 0.05269 -0.07089 -0.04232 -0.00558 -0.00259 0.00093 0.01294 0.00016 -0.00310 -0.03477 -0.00016 0.00203 0.00891 -0.15732 -0.26143 0.01555 0.64265 -0.49849 -0.27811 0.19018 0.01354 0.07587 -0.10974 0.08886 0.01464 -0.08923 -0.11373 -0.44752 0.40635 0.27077 0.51115 0.08890 0.03157 0.31555 -0.47964 -0.16905 -0.56580 0.34156 0.26393 0.04957 0.12510 0.36809 0.07969 0.06597 0.03541 -0.08867 -0.17160 -0.23459 0.21201 0.13261 -0.24306 0.08245 -0.10287 0.00253 0.12330 -0.08164 -0.18575 0.09795 0.07733 -0.13050 -0.02172 -0.00775 0.12437 -0.01439 -0.15461 -0.02976 0.03909 -0.02154 0.07302 -0.03525 0.03315 0.10901 -0.12271 0.13747 0.33098 -0.05307 -0.16485 -0.18342 0.09109 -0.09309 -0.10120 -0.20563 -0.12374 0.05651 0.01107 -0.15418 0.14323 -0.00279 0.13446 -0.09320 0.14040 0.42964 -0.17975 -0.26206 -0.07331 0.16214 -0.01493 -0.13803 -0.34590 0.15379 0.22001 -0.02024 0.11507 0.14168 0.14681 -0.02672 -0.10631 -0.07863 -0.07388 -0.03882 0.00470 -0.05290 -0.00600 0.05185 -0.08884 0.00801 0.02768 -0.08168 0.07167 -0.02489 -0.01936 0.01273 0.06547 -0.10394 0.03239 0.08009 -0.15307 0.30706 -0.04856 0.11672 0.00082 0.35849 0.07803 0.20677 0.19358 -0.11460 0.06195 -0.39099 -0.03350 -0.12607 -0.13883 -0.34881 -0.28734 0.35457 1.00368 -0.15081 0.05480 0.10134 0.24929 0.00806 -1.18557 -0.44448 -1.01444 0.16506 -0.17470 -0.04083 0.34177 0.34490 0.00857 0.16087 0.05450 0.03457 0.46771 0.15757 0.23970 -0.08881 0.11362 0.15002 0.19203 0.07383 0.08366 -0.06776 -0.15123 -0.18764 0.00070 0.34906 0.24692 -0.21201 -0.10062 -0.07588 0.11479 -0.18513 0.00270 -0.08855 0.05998 -0.17639 -0.01482 0.02587 0.12014 0.02772 0.04709 -0.06535 -0.01306 0.03322 0.08648 0.04914 0.05398 -0.04364 0.10370 -0.05477 -0.00476 0.10465 -0.48565 -0.00087 0.10473 0.02341 0.07915 -0.00879 0.00292 0.01324 -0.00172 0.01027 -0.01112 0.00805 -0.00866 -0.02332 0.01024 -0.00094 -0.00609 0.02102 0.00704 0.00293 -0.02486 -0.00936 0.00599 -0.00666 0.00076 0.00291 -0.00869 0.00227 0.01228 -0.00014 0.01686 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 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 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 1 1.0202 0.8640 -4.4893 4.6841 -238.1824 -150.1401 -139.7439 -3.5506 12.0818 5.7408 -62.1603 25.8820 36.2782 -3.5506 12.0818 5.7408 -26.0696 4.3454 -73.1328 -23.4694 48.6374 -124.2992 42.5988 -3.2362 -3.2717 9.4347 -14532.7288 -1912.7531 -1097.8897 -21.4708 280.1358 20.8919 16.1291 143.1282 48.9517 -2106.1453 -2035.3741 -547.3874 246.9466 -66.2359 -32.3058 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 332.22169999999977 AuxInfo=1/0/N:19,16,14,15,23,13,20,12,24,26,21,17,18,25,8,7,9,11,22,10,6,5,2,1,4,3/CRV:9.3,13.3,14.3,19.3,25.1,26.1/rA:56OOO1O1OCCCCCCCCCCCCC3CCCC3CC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s8;s9;s6;s6;s9s12;s7;s11s14;s8;s1s6;s10;s16s18;s10;s2s10;s3s11;s20;s18;s4s23s24;s5s22;s7;s8;s9;s11;s12;s12;s13;s13;s14;s14;s16;s16;s15;s15;s17;s17;s19;s19;s20;s20;s21;s21;s23;s23;s24;s1;s26;s26;s2;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4182133 0.1030205 0.1009112 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= 298 298 299 301 301 MxSgAt= 56 MxSgA2= 56. 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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= 23436 NPrTT= 118006 LenC2= 20225 LenP2D= 63103. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 6.47D-04 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 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= 298 298 298 299 300 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -1192.16905556157 -1192.36597153151 -0.196915969938 -1192.58464137382 -0.218669842314 -1189.53169317650 3.052948197329 -1192.27260801722 -2.740914840721 -1192.68640726010 -0.413799242888 -1192.72773281992 -0.041325559821 -1192.73806891638 -0.010336096454 -1192.73856249082 -0.000493574442 -1192.73856906670 -0.000006575880 -1192.73857342457 -0.000004357868 -1192.73924835019 -0.000674925625 -1192.73925003574 -0.000001685546 -1192.73924949596 0.000000539784 -1192.73925016064 -0.000000664682 -1192.73925017572 -0.000000015079 -1192.73925017768 -0.000000001962 -1192.73925017806 -0.000000000379 -1192.73925017819 -0.000000000129 -1192.73925017816 0.000000000026 -1192.73925018 20 1.188588803626e+03 -7.958852782901e+03 2.990096219572e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1335818742. IVT= 330342 IEndB= 330342 NGot= 2818572288 MDV= 1499291467 LenX= 1499291467 LenY= 1499188626 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= 51360 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.01387860e-01 3.39931764e-01 -1.76621045e+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 8 8 8 8 8 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 0.015423584 -0.037529160 -0.001046024 -0.037602591 0.001309529 -0.004422173 0.030314514 0.015391528 -0.023895142 -0.049791820 -0.007580890 0.032894466 0.026817283 -0.013309133 0.009705719 -0.008730113 -0.009724840 0.002692855 -0.008114230 0.003582472 -0.010193278 -0.005467229 -0.002946118 0.006739540 0.006306400 0.001169130 -0.006015311 -0.005484508 -0.005763501 -0.001842089 0.008661817 0.008026685 0.001949692 -0.002731375 -0.003364333 -0.001029626 -0.001163575 0.002480328 0.000701702 -0.003782878 0.008380382 0.001077116 0.002194363 0.012798511 0.004907442 0.006675839 -0.001330844 -0.002015117 -0.014024965 0.021280931 0.011835474 0.015723232 0.011509566 -0.016342706 -0.006163641 -0.000181584 -0.000827606 0.003937560 -0.002742963 -0.000888040 0.020174406 0.001687437 0.010786502 -0.017157703 -0.006868858 0.016590251 -0.000770430 -0.003297893 -0.003097578 -0.003800230 -0.020339394 0.010035243 0.026435272 0.016502512 -0.016369197 -0.000756009 0.004789991 -0.002138040 0.000416279 -0.005688230 0.005844808 0.001657353 -0.000440744 -0.009560509 -0.002698835 0.002118206 0.007175805 -0.007167248 -0.006414588 0.003921802 0.000278183 0.002330180 0.007985021 0.004345140 -0.004345474 -0.003934885 0.000434534 -0.000953638 -0.008415777 -0.004400912 -0.005599670 0.001198922 -0.003204636 0.005398327 0.001640268 -0.001683734 0.002968180 -0.006500606 0.004395809 0.005552249 -0.001502120 -0.000833084 -0.000692088 0.007184265 0.006702817 -0.004717113 -0.002980678 0.002546610 0.002044694 0.004802742 0.000791092 0.013357298 0.003042402 -0.014746455 0.002510219 -0.000323704 0.002959534 0.000783808 -0.008707036 -0.005671259 0.001854098 0.002312949 0.007619285 -0.003920664 -0.001418124 -0.000788799 0.005847236 -0.007202604 0.012429811 -0.008758451 0.003616725 0.010376052 0.010219984 0.002418103 0.005782085 0.000613329 0.006775958 -0.002621642 -0.004159975 0.004767786 -0.005270663 0.005422286 0.001472267 0.010117966 -0.004584562 -0.012099027 -0.016853020 -0.003738993 0.002964312 0.000997512 -0.000561953 0.007602523 -0.006940368 -0.000330483 -0.015677911 0.003907618 -0.000042958 -0.016197753 0.049791820 0.010468815 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1192.77932734540 -1192.77933580720 -0.000008461798 -1192.77933559654 0.000000210659 -1192.77933591052 -0.000000313982 -1192.77933591681 -0.000000006285 -1192.77933591985 -0.000000003041 -1192.77933592024 -0.000000000387 -1192.77933592021 0.000000000024 -1192.77933592015 0.000000000065 -1192.77933592 9 1.186877167909e+03 -7.886432395133e+03 2.954441200778e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1335818742. IVT= 330342 IEndB= 330342 NGot= 2818572288 MDV= 1499291467 LenX= 1499291467 LenY= 1499188626 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= 51360 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 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 -18.791605 -18.772891 -18.765068 -18.760875 -18.736083 -10.016697 -9.972378 -9.967748 -9.958193 -9.951270 -9.935925 -9.934816 -9.932873 -9.931129 -9.922362 -9.919843 -9.919752 -9.916874 -9.911213 -9.911137 -9.909033 -9.907062 -9.906190 -9.899333 -9.899073 -9.898874 -0.989561 -0.939681 -0.934951 -0.928302 -0.927827 -0.811095 -0.790060 -0.742442 -0.732088 -0.708260 -0.700978 -0.683680 -0.666202 -0.657261 -0.637812 -0.621461 -0.606059 -0.582721 -0.568130 -0.552621 -0.546141 -0.521790 -0.508490 -0.501525 -0.492346 -0.480158 -0.469851 -0.462049 -0.447456 -0.445472 -0.440416 -0.434287 -0.429614 -0.428113 -0.417558 -0.412785 -0.404794 -0.398021 -0.394198 -0.388618 -0.380463 -0.372514 -0.370788 -0.366193 -0.359312 -0.355868 -0.354163 -0.350130 -0.341623 -0.334428 -0.328495 -0.326199 -0.325520 -0.319108 -0.317495 -0.306553 -0.304361 -0.300650 -0.298202 -0.292120 -0.291743 -0.288340 -0.279588 -0.273045 -0.271178 -0.259382 -0.241034 -0.231431 -0.228874 -0.223695 -0.222324 -0.183643 -0.099881 -0.082105 0.014964 0.025308 0.031090 0.048470 0.050826 0.052538 0.062380 0.068070 0.072923 0.078408 0.087208 0.093118 0.094783 0.103167 0.107155 0.107257 0.115321 0.117828 0.120002 0.123402 0.125459 0.130312 0.133378 0.137213 0.140123 0.140754 0.143161 0.148988 0.151876 0.154129 0.163317 0.164114 0.167252 0.169303 0.173604 0.176458 0.179791 0.185172 0.190775 0.193617 0.197410 0.202466 0.207903 0.211124 0.212429 0.217308 0.219342 0.224494 0.231198 0.235658 0.237064 0.238160 0.250240 0.254131 0.257291 0.268875 0.270440 0.281268 0.285524 0.290784 0.300008 0.308004 0.311582 0.314371 0.325972 0.326197 0.334301 0.338650 0.340510 0.343668 0.346368 0.356840 0.357872 0.367071 0.368143 0.372904 0.376174 0.378311 0.387107 0.398406 0.403381 0.412383 0.419251 0.424048 0.426877 0.435390 0.443354 0.450565 0.455050 0.457478 0.465499 0.471200 0.475811 0.479991 0.488429 0.490793 0.498621 0.511435 0.521242 0.527664 0.532663 0.538907 0.546486 0.551628 0.556344 0.565449 0.574197 0.583403 0.592025 0.596355 0.609266 0.612424 0.628330 0.632084 0.654360 0.655852 0.671867 0.679626 0.687823 0.716398 0.732739 0.733475 0.748372 0.763255 0.775705 0.794899 0.808025 0.811358 0.821665 0.828195 0.842323 0.846850 0.856624 0.861907 0.874370 0.881699 0.893953 0.900256 0.910148 0.918707 0.926879 0.944007 0.949793 0.955907 0.959663 0.969240 0.986234 0.989078 0.999519 1.005329 1.013558 1.015579 1.028221 1.040700 1.047733 1.065068 1.082113 1.089390 1.102691 1.107200 1.118236 1.122100 1.126618 1.131695 1.152728 1.157248 1.160313 1.183475 1.186317 1.190782 1.198182 1.206704 1.239655 1.251382 1.262516 1.280695 1.300720 1.316819 1.330984 1.340327 1.353701 1.365793 1.388879 1.447304 1.460050 1.493727 1.545324 1.608818 1.637155 1.644462 1.702792 1.709123 1.718769 1.731439 22.367238 22.424398 22.500589 22.536266 22.570753 22.578751 22.583234 22.591837 22.606582 22.615799 22.635072 22.653968 22.658699 22.671850 22.693589 22.695389 22.708219 22.724706 22.751809 22.758053 22.768061 41.485229 41.493275 41.510012 41.533314 41.571644 29.117080 29.118670 29.118608 29.118483 29.117293 15.954851 15.956622 15.956730 15.958488 15.958319 15.955480 15.957742 15.957332 15.954563 15.957872 15.957321 15.955779 15.957715 15.957238 15.957106 15.955805 15.956734 15.956467 15.952788 15.956670 15.955231 2.530427 2.533768 2.605725 2.572364 2.621654 1.315882 1.390534 1.428956 1.359919 1.470418 1.580611 1.548810 1.564234 1.527281 1.541667 1.517534 1.601493 1.417533 1.378297 1.413062 1.510895 1.400697 1.253772 1.482512 1.568114 1.359946 1.526542 1.261057 1.304672 1.223400 1.206298 1.299971 1.248225 1.238414 1.201321 1.128599 1.161560 1.410221 1.277023 1.214996 1.267027 1.640250 1.306075 1.344469 1.312194 1.693663 1.366387 1.585985 1.295493 1.530103 1.453541 1.321106 1.308994 1.568234 1.481066 1.362798 1.553065 1.488422 1.490557 2.042619 1.467726 1.465412 1.721330 1.681458 1.638752 1.543125 2.201891 2.121286 2.212947 1.776123 1.993699 2.327393 1.997244 1.841642 1.596403 1.462622 1.561382 1.264937 1.469412 1.272068 1.182214 1.295309 1.312173 1.201211 1.140336 1.214655 1.199086 1.313395 1.309629 1.347233 1.352424 1.278129 1.427553 1.401817 1.530016 1.367585 1.296510 1.381539 1.431544 1.418848 1.498164 1.385736 1.439730 1.378113 1.463112 1.564067 1.376400 1.171157 1.427056 1.464092 1.439794 1.405818 1.539167 1.297990 1.522729 1.562902 1.483697 1.476084 1.515181 1.532540 1.564598 1.620049 1.575233 1.537418 1.625947 1.465984 1.667539 1.824595 1.651796 1.855859 1.587106 1.430293 1.723335 1.811081 1.719545 1.740954 1.655034 1.702588 2.164144 1.602003 1.639492 2.099718 1.821131 1.783233 1.892612 2.078316 2.049812 1.976406 1.959328 2.336759 2.194883 2.640430 1.800897 2.089322 2.127459 2.210053 2.098134 2.048944 2.048780 2.213439 2.293624 2.514167 2.142291 2.039540 1.947527 1.864480 2.258460 2.442921 2.072592 2.292930 2.039191 2.268619 2.224440 2.163644 2.126673 2.124317 2.216422 2.012285 2.073271 2.314253 2.186730 2.110645 2.429570 2.300799 2.071564 2.246996 2.109383 2.146670 2.298765 2.353316 2.290824 2.125867 2.309050 2.187639 2.467359 2.230987 2.293439 2.459658 2.464602 2.370174 2.484816 2.238004 2.702992 2.810968 2.721317 2.695744 2.573074 2.859022 2.885164 2.726614 2.538358 2.771565 2.842709 2.671534 2.844438 3.016526 2.935243 2.839351 2.838136 2.886459 2.889196 2.779128 2.869787 2.952879 3.077305 3.003691 2.962214 2.947956 2.901590 2.913798 2.891503 2.908806 2.961523 2.723723 2.777017 2.804157 2.809302 2.703905 2.802068 2.786384 2.860649 2.825911 2.767447 2.819269 2.827769 2.805973 2.796351 2.849200 2.822061 2.774133 2.845245 2.996593 2.798368 2.900477 3.120921 2.921546 3.121893 2.983686 3.173864 3.126282 3.146133 3.353935 3.649452 4.671641 5.129577 4.766897 4.817612 4.913527 57.417521 57.416864 57.415846 57.405609 57.383103 57.394929 57.404364 57.408563 57.411932 57.409497 57.404691 57.405681 57.396544 57.380077 57.394645 57.372205 57.391893 57.395937 57.398220 57.399331 57.403833 105.851449 105.849275 105.847744 105.842212 105.843006 1.186877167909D+03 PT21788.500S 2017-07-11T15:45:05.000+02:00 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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 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 1.13223 0.85956 0.93642 0.90644 1.21950 1.19133 1.07194 0.41178 0.41500 0.30396 1.13227 0.85952 0.94150 0.90394 1.07901 1.36397 1.02994 0.34700 0.52100 0.24788 1.13248 0.85917 0.97394 0.85604 1.16924 1.20481 1.01754 0.32626 0.37715 0.27139 1.13247 0.85921 0.97380 0.84541 1.05940 1.32981 1.00528 0.25200 0.43926 0.31006 1.13227 0.85954 0.94543 0.88522 1.09893 1.31656 1.05527 0.36541 0.49803 0.25093 1.17433 0.81380 0.72384 0.51751 0.85569 0.88805 0.84825 -0.06062 -0.01877 -0.19164 1.17429 0.81385 0.71678 0.61509 0.87705 0.86314 0.89870 0.04453 0.05041 0.11545 1.17428 0.81388 0.71705 0.60610 0.87281 0.85824 0.90209 0.05680 0.04424 0.10465 1.17434 0.81392 0.71565 0.63134 0.84582 0.86158 0.90356 -0.00662 0.06136 0.15682 1.17432 0.81374 0.71602 0.62793 0.87007 0.87223 0.85325 -0.01198 -0.09992 -0.09484 1.17423 0.81386 0.72102 0.62931 0.88634 0.88102 0.90238 0.04332 0.05032 0.21041 1.17423 0.81406 0.71927 0.66175 0.87751 0.89754 0.90864 0.12971 0.16097 0.21042 1.17423 0.81407 0.71838 0.65757 0.86773 0.89762 0.91478 0.10329 0.18080 0.22304 1.17423 0.81414 0.72074 0.62817 0.86518 0.89996 0.92213 0.08373 0.16601 0.31839 1.17424 0.81415 0.71974 0.63223 0.89518 0.85100 0.93430 0.14596 0.09409 0.22534 1.17425 0.81412 0.72285 0.63997 0.86388 0.90228 0.91241 0.06008 0.18981 0.21936 1.17429 0.81409 0.73847 0.66553 0.86421 0.84418 0.92088 0.17225 0.15199 0.17990 1.17447 0.81374 0.76019 0.38380 0.85483 0.89751 0.79809 -0.09344 -0.22938 0.05239 1.17419 0.81409 0.71884 0.70780 0.89066 0.89023 0.92511 0.17481 0.13407 0.23251 1.17420 0.81413 0.71633 0.67685 0.92635 0.87979 0.88672 0.19322 0.17607 0.09983 1.17431 0.81408 0.74027 0.65752 0.75860 0.96747 0.89690 0.06722 0.27379 0.15998 1.17458 0.81364 0.79372 0.34083 0.85452 0.86278 0.75938 0.11702 0.05780 0.06685 1.17419 0.81411 0.72500 0.63492 0.91499 0.90615 0.89350 0.20575 0.18111 0.12403 1.17435 0.81389 0.74722 0.61510 0.87769 0.91534 0.84932 0.16328 0.22553 0.22598 1.17459 0.81384 0.79497 0.33598 0.82761 0.91773 0.74194 0.05790 0.04391 0.12175 1.17427 0.81408 0.74459 0.61372 0.79757 0.91363 0.93928 0.09236 0.15492 0.20429 0.52048 0.23794 0.52563 0.24675 0.51998 0.24931 0.51983 0.21930 0.51834 0.26944 0.51806 0.23963 0.52313 0.25362 0.52043 0.25991 0.52085 0.25582 0.52178 0.23797 0.52043 0.24723 0.51813 0.25369 0.51464 0.21190 0.52003 0.26408 0.52349 0.23308 0.52797 0.25769 0.51857 0.25082 0.51775 0.24904 0.52116 0.26569 0.51194 0.21694 0.52538 0.26615 0.52765 0.26194 0.51563 0.24544 0.51280 0.24277 0.51634 0.21917 0.49558 0.14763 0.51926 0.24401 0.51632 0.24538 0.49910 0.15235 0.49421 0.15431 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 O O O O O 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 -0.448169 -0.426029 -0.188028 -0.206685 -0.407595 0.449559 -0.169282 -0.150128 -0.157757 0.279177 -0.312193 -0.554103 -0.551514 -0.592672 -0.486238 -0.499000 -0.525783 0.587797 -0.662330 -0.543484 -0.510152 0.158864 -0.573746 -0.607718 0.169781 -0.448712 0.241578 0.227626 0.230715 0.260870 0.212213 0.242305 0.223249 0.219664 0.223333 0.240246 0.232336 0.228171 0.273467 0.215887 0.243438 0.214349 0.230610 0.233210 0.213156 0.271118 0.208467 0.210409 0.238938 0.244437 0.264489 0.356795 0.236728 0.238302 0.348556 0.351478 0.00000 -10.01670 -9.97238 -9.96775 -9.95819 -9.95127 -9.93592 -9.93482 -9.93287 -9.93113 -9.92236 -9.91984 -9.91975 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0.16411 0.16725 0.16930 0.17360 0.17646 0.17979 0.18517 0.19078 0.19362 0.19741 0.20247 0.20790 0.21112 0.21243 0.21731 0.21934 0.22449 0.23120 0.23566 0.23706 0.23816 0.25024 0.25413 0.25729 0.26887 0.27044 0.28127 0.28552 0.29078 0.30001 0.30800 0.31158 0.31437 0.32597 0.32620 0.33430 0.33865 0.34051 0.34367 0.34637 0.35684 0.35787 0.36707 0.36814 0.37290 0.37617 0.37831 0.38711 0.39841 0.40338 0.41238 0.41925 0.42405 0.42688 0.43539 0.44335 0.45056 0.45505 0.45748 0.46550 0.47120 0.47581 0.47999 0.48843 0.49079 0.49862 0.51144 0.52124 0.52766 0.53266 0.53891 0.54649 0.55163 0.55634 0.56545 0.57420 0.58340 0.59203 0.59636 0.60927 0.61242 0.62833 0.63208 0.65436 0.65585 0.67187 0.67963 0.68782 0.71640 0.73274 0.73348 0.74837 0.76325 0.77570 0.79490 0.80803 0.81136 0.82167 0.82820 0.84232 0.84685 0.85662 0.86191 0.87437 0.88170 0.89395 0.90026 0.91015 0.91871 0.92688 0.94401 0.94979 0.95591 0.95966 0.96924 0.98623 0.98908 0.99952 1.00533 1.01356 1.01558 1.02822 1.04070 1.04773 1.06507 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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 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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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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 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 1.13233 0.85950 0.94232 0.91460 1.01799 1.12326 1.30131 0.23303 0.41019 0.52479 1.13236 0.85947 0.94392 0.92273 1.05016 1.34926 1.03549 0.35826 0.52320 0.27258 1.13252 0.85917 0.96867 0.88768 1.14322 1.17850 1.04999 0.34792 0.42161 0.29181 1.13255 0.85914 0.97659 0.86626 1.02332 1.33111 1.00661 0.28631 0.45105 0.30307 1.13234 0.85949 0.94763 0.89730 1.07449 1.20955 1.15923 0.33143 0.45672 0.36914 1.17442 0.81379 0.72290 0.53997 0.82527 0.88081 0.84885 -0.02990 -0.01196 -0.13068 1.17434 0.81388 0.71549 0.62576 0.86909 0.85103 0.89227 0.03912 0.03829 0.11054 1.17431 0.81389 0.71564 0.61861 0.86330 0.85904 0.89641 0.06016 0.04128 0.10464 1.17437 0.81392 0.71533 0.63703 0.83987 0.85817 0.89909 -0.01402 0.05591 0.16071 1.17434 0.81374 0.71595 0.62262 0.86190 0.87166 0.85055 0.00469 -0.07749 -0.09127 1.17431 0.81389 0.71859 0.64884 0.86375 0.86947 0.90003 0.01848 0.05911 0.17241 1.17427 0.81410 0.71824 0.67093 0.87304 0.88938 0.90283 0.13185 0.14911 0.19703 1.17426 0.81410 0.71730 0.67433 0.86027 0.89538 0.90886 0.10208 0.17509 0.20380 1.17428 0.81417 0.71923 0.65209 0.84589 0.89353 0.92074 0.08808 0.15913 0.28439 1.17430 0.81418 0.72031 0.65062 0.88916 0.82808 0.93222 0.15370 0.09042 0.22558 1.17430 0.81413 0.72143 0.65991 0.85203 0.89590 0.90663 0.06236 0.18851 0.20825 1.17438 0.81410 0.73507 0.67365 0.89522 0.81005 0.88445 0.22889 0.14382 0.13058 1.17452 0.81374 0.76201 0.40761 0.82025 0.89757 0.80783 -0.05583 -0.22133 0.02086 1.17423 0.81412 0.71825 0.72252 0.87652 0.88484 0.92444 0.16603 0.12645 0.23505 1.17425 0.81414 0.71679 0.68497 0.92053 0.87458 0.87593 0.19227 0.15945 0.10782 1.17441 0.81408 0.73700 0.68545 0.73776 0.95509 0.88709 0.07509 0.26818 0.15137 1.17469 0.81366 0.79355 0.40274 0.84410 0.81244 0.77558 0.11310 0.10336 0.07031 1.17425 0.81413 0.72306 0.65775 0.90779 0.89981 0.87811 0.19624 0.18510 0.11499 1.17437 0.81394 0.74629 0.61357 0.85798 0.91225 0.85543 0.17934 0.21029 0.20132 1.17465 0.81388 0.79305 0.35088 0.78493 0.91400 0.75828 0.08257 0.04554 0.10574 1.17433 0.81413 0.74221 0.63072 0.80675 0.89148 0.92187 0.10444 0.15037 0.14853 0.51562 0.26591 0.51864 0.27063 0.51484 0.26694 0.51443 0.24311 0.51313 0.28988 0.51064 0.24524 0.51652 0.24900 0.51589 0.27145 0.51617 0.26650 0.51603 0.24511 0.51598 0.25889 0.51311 0.26523 0.51249 0.22697 0.51535 0.26382 0.51699 0.24950 0.52103 0.25523 0.51271 0.24908 0.51369 0.25861 0.51597 0.28398 0.50888 0.23340 0.51669 0.27017 0.51954 0.27200 0.50887 0.26490 0.50868 0.24737 0.51118 0.23748 0.47921 0.14732 0.50618 0.24780 0.50590 0.26433 0.48912 0.16212 0.47044 0.16255 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 O O O O O 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 -0.459338 -0.447433 -0.281092 -0.236009 -0.437336 0.366513 -0.129811 -0.147269 -0.140353 0.253313 -0.238881 -0.520771 -0.525463 -0.551527 -0.478569 -0.483463 -0.490211 0.572778 -0.642450 -0.520736 -0.485526 0.096467 -0.551235 -0.564785 0.176484 -0.384827 0.218466 0.210733 0.218219 0.242468 0.196991 0.244123 0.234472 0.212661 0.217334 0.238863 0.225130 0.221661 0.260533 0.220835 0.233504 0.223735 0.238213 0.227693 0.200045 0.257712 0.213137 0.208460 0.226237 0.243951 0.251334 0.373469 0.246017 0.229772 0.348753 0.367009 0.00000 9.44280297e-01 1.26962377e+00 -8.84124101e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.4001 3.2271 -2.2472 4.6070 -218.2469 -155.6862 -154.7779 9.7309 25.3108 2.3016 -42.0099 20.5508 21.4591 9.7309 25.3108 2.3016 99.2299 34.6732 -45.3450 -55.1676 100.6431 -123.8392 16.0366 17.2267 1.6073 -7.5426 -13435.8961 -1958.0487 -1449.2926 361.2592 418.6913 207.4598 55.3402 351.5338 55.6282 -2323.0863 -2285.3861 -598.6998 253.1092 -49.9097 41.3774 0 -1192.7793359 4.416E-9 2.744E-5 -31.2333578,15.2790266,15.9543312,7.2347213,18.8179336,1.7111778 C01 [X(C21H30O5)] 0.9442803 1.2696238 -0.8841241 @ 0.000042984 -0.000000449 -0.000018737 0.000019755 0.000052865 -0.000004931 0.000083839 0.000018342 -0.000133837 0.000025727 0.000003787 -0.000025167 0.000021997 -0.000060469 0.000070549 0.000010014 -0.000020825 0.000015389 -0.000024957 0.000026359 -0.000014242 0.000008237 -0.000011785 -0.000004319 -0.000027536 0.000006223 -0.000004459 0.000021288 -0.000012935 0.000025340 0.000046425 -0.000028087 -0.000033074 -0.000030784 0.000000694 -0.000013090 0.000014366 0.000003405 0.000005433 -0.000001538 -0.000015097 0.000019652 -0.000003331 0.000064918 -0.000013471 -0.000022499 0.000004241 -0.000014017 -0.000027407 0.000014947 0.000005167 -0.000009012 -0.000000319 0.000015133 0.000024039 0.000007941 0.000014965 0.000002852 -0.000014614 -0.000004915 -0.000021365 -0.000012596 0.000002278 -0.000121734 -0.000001854 0.000133939 0.000003532 -0.000020212 0.000013639 0.000024826 -0.000000542 -0.000018073 -0.000038999 -0.000005308 0.000067662 -0.000059909 -0.000059514 -0.000027178 0.000005238 -0.000005154 0.000003723 -0.000003182 -0.000006332 -0.000010690 -0.000006398 -0.000001831 0.000009550 0.000014519 0.000004865 0.000011406 0.000007743 0.000004089 -0.000002298 0.000000335 0.000000220 -0.000003481 0.000000224 0.000008125 -0.000000403 -0.000002939 -0.000002868 -0.000002229 0.000010098 -0.000007239 -0.000006532 -0.000004189 -0.000006193 -0.000014469 -0.000002890 -0.000001419 0.000003565 0.000003723 -0.000003863 0.000005403 -0.000008110 -0.000007381 0.000000155 -0.000003948 -0.000010576 -0.000001515 -0.000009113 -0.000001388 -0.000009611 -0.000002362 -0.000001249 -0.000014257 0.000000111 0.000003188 0.000002929 -0.000002061 -0.000001387 0.000007945 0.000002818 -0.000000637 0.000010932 0.000003118 0.000005253 0.000015086 0.000012529 0.000001040 -0.000002660 -0.000004079 0.000010635 0.000012566 0.000005883 0.000008637 0.000002705 0.000009199 -0.000000879 0.000005167 -0.000002494 -0.000000006 0.000013178 -0.000019280 -0.000006567 0.000004006 0.000019074 0.000026115 -0.000011102 0.000020089 0.000014893 -0.000007195 -0.000017937 -0.000021396 0.000007751 0.000013470 0.000060191 -0.000089261 332.22169999999977 AuxInfo=1/0/N:19,16,14,15,23,13,20,12,24,26,21,17,18,25,8,7,9,11,22,10,6,5,2,1,4,3/CRV:9.3,13.3,14.3,19.3,25.1,26.1/rA:56OOO1O1OCCCCCCCCCCCCC3CCCC3CC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s8;s9;s6;s6;s9s12;s7;s11s14;s8;s1s6;s10;s16s18;s10;s2s10;s3s11;s20;s18;s4s23s24;s5s22;s7;s8;s9;s11;s12;s12;s13;s13;s14;s14;s16;s16;s15;s15;s17;s17;s19;s19;s20;s20;s21;s21;s23;s23;s24;s1;s26;s26;s2;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000134749 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 162 C1[X(C21H30O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 332.22169999999977 0 1 AuxInfo=1/0/N:19,16,14,15,23,13,20,12,24,26,21,17,18,25,8,7,9,11,22,10,6,5,2,1,4,3/CRV:9.3,13.3,14.3,19.3,25.1,26.1/rA:56OOO1O1OCCCCCCCCCCCCC3CCCC3CC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s8;s9;s6;s6;s9s12;s7;s11s14;s8;s1s6;s10;s16s18;s10;s2s10;s3s11;s20;s18;s4s23s24;s5s22;s7;s8;s9;s11;s12;s12;s13;s13;s14;s14;s16;s16;s15;s15;s17;s17;s19;s19;s20;s20;s21;s21;s23;s23;s24;s1;s26;s26;s2;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4021.inp" -scrdir="/scratch/" chk=000134749-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 000134749 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 16 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000571 0.000126 0.115989 0.023114 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.147822e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2552.3346696016 320 744 320 98 98 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 56 56 56 1.00e+00 60 F C21H30O5 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 0 332.22169999999977 AuxInfo=1/0/N:19,16,14,15,23,13,20,12,24,26,21,17,18,25,8,7,9,11,22,10,6,5,2,1,4,3/CRV:9.3,13.3,14.3,19.3,25.1,26.1/rA:56OOO1O1OCCCCCCCCCCCCC3CCCC3CC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s8;s9;s6;s6;s9s12;s7;s11s14;s8;s1s6;s10;s16s18;s10;s2s10;s3s11;s20;s18;s4s23s24;s5s22;s7;s8;s9;s11;s12;s12;s13;s13;s14;s14;s16;s16;s15;s15;s17;s17;s19;s19;s20;s20;s21;s21;s23;s23;s24;s1;s26;s26;s2;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4182133 0.1030205 0.1009112 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= 23436 NPrTT= 118006 LenC2= 20225 LenP2D= 63102. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 6.47D-04 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 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= 306 306 307 307 307 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -1192.25451991922 -1192.30364344618 -0.049123526963 -1189.69035812224 2.613285323936 -1192.57879431596 -2.888436193712 -1192.48118354023 0.097610775725 -1192.67635167927 -0.195168139041 -1192.74681767891 -0.070465999643 -1192.77861594675 -0.031798267832 -1192.77886350185 -0.000247555106 -1192.77913192534 -0.000268423489 -1192.77914705924 -0.000015133895 -1192.77923898275 -0.000091923510 -1192.77911697581 0.000122006936 -1192.77926308139 -0.000146105578 -1192.77926481903 -0.000001737644 -1192.77926623681 -0.000001417781 -1192.77926644260 -0.000000205785 -1192.77926645633 -0.000000013726 -1192.77926645762 -0.000000001293 -1192.77926645786 -0.000000000236 -1192.77926645783 0.000000000022 -1192.77926646 21 1.186877664105e+03 -7.886432717954e+03 2.954441117789e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 330238 IEndB= 330238 NGot= 939524096 MDV= 939313219 LenX= 939313219 LenY= 939210378 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= 56. Will process 57 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111 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= 939523212 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 171 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 171 NMatS0= 171 NMatT0= 0 NMatD0= 171 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 171 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 168 vectors produced by pass 0 Test12= 2.18D-14 1.00D-09 XBig12= 3.62D+02 8.21D+00. AX will form 168 AO Fock derivatives at one time. 168 vectors produced by pass 1 Test12= 2.18D-14 1.00D-09 XBig12= 1.11D+02 1.62D+00. 168 vectors produced by pass 2 Test12= 2.18D-14 1.00D-09 XBig12= 2.46D-01 3.43D-02. 168 vectors produced by pass 3 Test12= 2.18D-14 1.00D-09 XBig12= 1.31D-04 5.82D-04. 90 vectors produced by pass 4 Test12= 2.18D-14 1.00D-09 XBig12= 1.04D-08 5.47D-06. 6 vectors produced by pass 5 Test12= 2.18D-14 1.00D-09 XBig12= 8.08D-13 5.97D-08. 3 vectors produced by pass 6 Test12= 2.18D-14 1.00D-09 XBig12= 2.07D-15 2.16D-09. InvSVY: IOpt=1 It= 1 EMax= 3.38D-14 Solved reduced A of dimension 771 with 171 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 236.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 293.676 -6.196 216.528 -17.800 5.781 200.330 450.051 -34.454 385.053 -71.350 41.574 386.920 (Enter /mnt/data/applications/G09/g09/l716.exe) PT13937.200S 2017-07-12T18:23:04.000+02:00 -18.79161 -18.77289 -18.76506 -18.76086 -18.73608 -10.01669 -9.97238 -9.96775 -9.95819 -9.95127 -9.93592 -9.93481 -9.93287 -9.93114 -9.92234 -9.91984 -9.91975 -9.91686 -9.91121 -9.91115 -9.90904 -9.90705 -9.90618 -9.89934 -9.89907 -9.89888 -0.98956 -0.93968 -0.93495 -0.92830 -0.92783 -0.81109 -0.79006 -0.74244 -0.73209 -0.70826 -0.70098 -0.68369 -0.66620 -0.65726 -0.63781 -0.62146 -0.60606 -0.58272 -0.56813 -0.55262 -0.54615 -0.52179 -0.50848 -0.50153 -0.49235 -0.48016 -0.46985 -0.46205 -0.44746 -0.44547 -0.44041 -0.43429 -0.42962 -0.42811 -0.41756 -0.41278 -0.40479 -0.39803 -0.39420 -0.38862 -0.38046 -0.37251 -0.37079 -0.36620 -0.35932 -0.35587 -0.35416 -0.35013 -0.34162 -0.33443 -0.32850 -0.32620 -0.32552 -0.31911 -0.31749 -0.30655 -0.30436 -0.30065 -0.29820 -0.29212 -0.29174 -0.28834 -0.27959 -0.27305 -0.27118 -0.25938 -0.24103 -0.23143 -0.22887 -0.22370 -0.22232 -0.18364 -0.09988 -0.08211 0.01496 0.02531 0.03110 0.04847 0.05083 0.05254 0.06237 0.06808 0.07292 0.07842 0.08720 0.09313 0.09478 0.10317 0.10715 0.10727 0.11532 0.11783 0.12001 0.12341 0.12546 0.13032 0.13338 0.13721 0.14014 0.14076 0.14316 0.14899 0.15188 0.15413 0.16332 0.16411 0.16725 0.16930 0.17360 0.17646 0.17979 0.18517 0.19077 0.19362 0.19742 0.20247 0.20791 0.21113 0.21244 0.21732 0.21933 0.22449 0.23120 0.23567 0.23707 0.23817 0.25024 0.25414 0.25730 0.26889 0.27043 0.28126 0.28553 0.29079 0.30003 0.30803 0.31158 0.31436 0.32598 0.32618 0.33429 0.33865 0.34052 0.34368 0.34638 0.35684 0.35787 0.36706 0.36813 0.37289 0.37618 0.37832 0.38715 0.39841 0.40338 0.41242 0.41927 0.42405 0.42688 0.43539 0.44336 0.45059 0.45506 0.45750 0.46549 0.47121 0.47581 0.48000 0.48847 0.49080 0.49864 0.51144 0.52126 0.52768 0.53268 0.53891 0.54650 0.55167 0.55639 0.56547 0.57421 0.58344 0.59205 0.59637 0.60928 0.61243 0.62836 0.63208 0.65438 0.65587 0.67189 0.67960 0.68784 0.71642 0.73275 0.73348 0.74838 0.76325 0.77571 0.79489 0.80803 0.81135 0.82166 0.82818 0.84234 0.84685 0.85662 0.86189 0.87436 0.88169 0.89395 0.90024 0.91015 0.91870 0.92687 0.94401 0.94980 0.95590 0.95968 0.96925 0.98623 0.98907 0.99952 1.00532 1.01356 1.01557 1.02822 1.04069 1.04774 1.06508 1.08211 1.08940 1.10273 1.10719 1.11824 1.12210 1.12662 1.13169 1.15272 1.15724 1.16033 1.18346 1.18632 1.19077 1.19819 1.20669 1.23966 1.25139 1.26253 1.28069 1.30072 1.31682 1.33099 1.34032 1.35372 1.36580 1.38887 1.44730 1.46006 1.49372 1.54532 1.60880 1.63715 1.64447 1.70279 1.70912 1.71876 1.73145 22.36724 22.42440 22.50059 22.53627 22.57075 22.57875 22.58324 22.59184 22.60659 22.61580 22.63507 22.65397 22.65870 22.67184 22.69359 22.69540 22.70822 22.72471 22.75181 22.75805 22.76806 41.48523 41.49327 41.51002 41.53331 41.57164 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 O O O O O 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 -0.459372 -0.447462 -0.281163 -0.235996 -0.437345 0.366241 -0.129097 -0.147576 -0.140458 0.253384 -0.238625 -0.520879 -0.525131 -0.551470 -0.478569 -0.483421 -0.490003 0.572893 -0.642725 -0.520284 -0.485604 0.096490 -0.551589 -0.564841 0.176555 -0.384845 0.218266 0.210730 0.218198 0.242408 0.196941 0.244085 0.234392 0.212549 0.217319 0.238887 0.225150 0.221702 0.260511 0.220824 0.233430 0.223780 0.238244 0.227749 0.199964 0.257661 0.213132 0.208406 0.226269 0.243989 0.251310 0.373437 0.246020 0.229788 0.348753 0.367000 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 O O O O O C C C C C C C C C C C C C C C C C C C C C -0.085935 -0.098709 -0.281163 -0.235996 -0.070345 0.366241 0.089169 0.063154 0.077739 0.253384 0.003783 -0.079854 -0.078190 -0.095264 0.002766 -0.036569 -0.032792 0.572893 -0.176732 -0.062659 -0.064066 0.096490 -0.081332 -0.313531 0.176555 0.090963 0.00000 -9.07003999e-01 1.49037331e+00 4.90641862e-01 2.93675651e+02 -6.19645582e+00 2.16528099e+02 -1.77995039e+01 5.78105955e+00 2.00330160e+02 -6.4395 -0.0009 -0.0005 -0.0004 4.6880 10.7175 14.5194 31.0656 44.7399 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.5020 31.0427 44.4628 51.5271 66.9576 90.0677 97.5107 126.0365 137.2950 153.0699 160.9252 164.0099 179.8410 185.1958 199.7831 211.9384 238.9062 243.2755 254.8002 262.5491 296.6340 306.0455 312.0825 314.6745 334.2154 345.2247 360.0543 375.7232 393.6640 407.4614 423.8728 429.3284 465.9213 475.3072 483.2593 494.2135 511.0691 527.5678 533.9001 567.1938 592.1444 607.7063 639.9470 654.5524 686.3872 693.8452 730.9753 736.0979 773.9315 805.6487 819.8230 823.9020 840.5573 855.6111 888.7786 894.6626 904.0909 919.7686 921.5545 930.3795 939.6838 961.6565 976.6049 982.8622 983.3146 992.8083 1000.4157 1007.1192 1020.9298 1024.1393 1033.3185 1043.0051 1051.8929 1062.3626 1075.6446 1083.1562 1089.6837 1104.3261 1108.7185 1122.6411 1127.4715 1147.9564 1154.6848 1168.1678 1173.8325 1180.9882 1185.3744 1188.5730 1198.8838 1208.5655 1210.8651 1233.7195 1237.2854 1245.8925 1246.9990 1249.0449 1255.6919 1264.6032 1274.7491 1280.5290 1283.3510 1295.5904 1304.1845 1316.9085 1320.5026 1321.7417 1327.0862 1331.9059 1336.3542 1343.4241 1344.4293 1349.5813 1356.0066 1360.5182 1366.8960 1383.2612 1385.2578 1407.3715 1437.5051 1447.1575 1453.5751 1461.5142 1463.3338 1468.3815 1475.8554 1477.9248 1487.5352 1489.7978 1492.0455 1585.7200 1588.3352 1632.0422 2910.7938 2933.9258 2942.8634 2955.9265 2961.0169 2964.8228 2973.0619 2974.4609 2977.8894 2981.6483 2992.4959 2993.9018 2994.8958 2999.2632 3003.5083 3010.9957 3017.8308 3034.1336 3042.9076 3049.0086 3053.8730 3055.4217 3058.8222 3064.0795 3073.6325 3082.2645 3120.1055 3426.4506 3552.2155 3574.4716 6.7350 7.4253 4.4511 6.3670 5.7833 4.4527 3.5292 2.9678 3.2853 3.1755 3.5287 4.4305 3.9672 3.4486 3.8369 3.1027 3.3220 1.6770 1.9269 2.4812 2.9299 3.4512 2.3552 3.2348 2.9292 3.1653 3.2622 3.4451 1.8723 2.0486 3.4364 2.3159 2.1449 3.5548 1.5011 3.6039 2.1933 2.6657 2.6263 3.2209 2.5465 3.4885 3.0459 3.1630 3.6403 3.0240 2.9743 3.4129 2.3082 2.1370 1.6773 2.0844 2.4125 2.1021 1.6553 2.7647 1.7899 2.5027 1.9171 2.0687 2.3626 2.4774 3.1695 3.8876 3.8266 2.5108 2.5748 2.8996 1.9635 2.1091 2.2551 2.4970 2.5928 2.9887 2.1077 2.7405 1.7084 2.5127 1.8480 2.0205 1.8517 1.7370 2.1271 1.6369 1.4748 1.1133 1.4252 1.7194 1.5920 1.3520 1.2446 1.4744 1.3482 1.3864 1.3940 1.3618 1.3330 1.4376 1.3827 1.3760 1.8419 1.3642 1.3335 1.3271 1.4237 1.3634 1.3036 1.5351 1.3934 1.5212 1.5118 1.9500 1.4790 1.3222 1.4070 1.1799 1.4803 1.3374 1.0774 1.0823 1.0885 1.0794 1.0850 1.0928 1.0780 1.0836 1.0834 1.0890 1.0865 9.8259 6.4291 7.8312 1.0816 1.0809 1.0599 1.0564 1.0659 1.0663 1.0670 1.0767 1.0833 1.0973 1.0631 1.0608 1.0624 1.0614 1.0620 1.1018 1.0621 1.0989 1.0955 1.1016 1.0996 1.1010 1.1023 1.0955 1.1003 1.1043 1.0913 1.0641 1.0666 1.0667 0.0006 0.0042 0.0052 0.0100 0.0153 0.0213 0.0198 0.0278 0.0365 0.0438 0.0538 0.0702 0.0756 0.0697 0.0902 0.0821 0.1117 0.0585 0.0737 0.1008 0.1519 0.1905 0.1352 0.1887 0.1928 0.2223 0.2492 0.2865 0.1710 0.2004 0.3638 0.2515 0.2743 0.4732 0.2065 0.5186 0.3375 0.4371 0.4411 0.6105 0.5261 0.7591 0.7349 0.7984 1.0105 0.8578 0.9364 1.0896 0.8146 0.8172 0.6642 0.8337 1.0043 0.9067 0.7704 1.3038 0.8620 1.2474 0.9592 1.0550 1.2291 1.3499 1.7811 2.2127 2.1800 1.4581 1.5183 1.7328 1.2058 1.3033 1.4187 1.6004 1.6903 1.9874 1.4368 1.8944 1.1952 1.8054 1.3384 1.5004 1.3869 1.3487 1.6710 1.3161 1.1973 0.9148 1.1799 1.4311 1.3482 1.1635 1.0752 1.3222 1.2160 1.2680 1.2771 1.2517 1.2384 1.3545 1.3238 1.3294 1.7873 1.3492 1.3363 1.3561 1.4626 1.4034 1.3527 1.6045 1.4661 1.6175 1.6100 2.0926 1.6022 1.4420 1.5489 1.3301 1.6737 1.5607 1.3117 1.3355 1.3550 1.3584 1.3689 1.3883 1.3834 1.3945 1.4125 1.4241 1.4251 14.5571 9.5562 12.2897 5.3993 5.4817 5.4080 5.4382 5.5061 5.5224 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