Gaussian 09 GINC-KIMIK2070 CBGUSER 000183860 EM64L-G09RevD.01 14-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 288.2121999999998 0 1 AuxInfo=1/0/N:23,22,18,20,16,14,19,15,10,9,21,17,11,5,7,8,12,13,6,4,3,1,2/CRV:1.3,12.3/rA:55OOOCCCCCCCCCCCCCC3CCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s1s4;s4;s7s8;s9;s2s4;s7;s5;s6;s11s14;s11s12;s6;s13;s15s19;s3s13;s13;s17;s5;s7;s8;s9;s9;s10;s10;s11;s12;s14;s14;s15;s15;s16;s16;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s22;s1;s2;s23;s23;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18305.inp" -scrdir="/scratch/" chk=000183860.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000183860 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 17 18 18 18 19 19 19 20 20 21 21 22 22 22 23 23 8 51 12 52 21 55 5 8 9 12 6 14 24 7 15 18 10 13 25 10 26 11 27 28 29 30 16 17 31 17 32 19 21 22 16 33 34 20 35 36 37 38 23 39 40 41 20 42 43 44 45 46 47 48 49 50 53 54 1.4441 0.9752 1.4203 0.9939 1.4352 0.9784 1.5584 1.542 1.5627 1.5724 1.5733 1.5456 1.1259 1.5638 1.5624 1.5318 1.5349 1.5617 1.1236 1.5286 1.1141 1.5462 1.1006 1.0987 1.1053 1.1121 1.5448 1.5165 1.1073 1.5282 1.1177 1.5482 1.5592 1.5376 1.5407 1.1054 1.113 1.535 1.1059 1.1064 1.1061 1.1059 1.3273 1.1038 1.0985 1.0928 1.5288 1.1096 1.1084 1.1075 1.1071 1.1056 1.103 1.0953 1.0958 1.0965 1.0825 1.079 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 12 21 5 5 5 8 8 9 4 4 4 6 6 14 5 5 5 7 7 15 6 6 6 10 10 13 1 1 1 4 4 10 4 4 4 11 11 27 7 7 7 8 8 29 9 9 9 16 16 17 2 2 2 4 4 17 7 7 7 19 19 21 5 5 5 16 16 33 6 6 6 20 20 35 11 11 11 14 14 37 11 11 12 6 6 6 39 39 40 13 13 13 20 20 42 15 15 15 19 19 44 3 3 3 13 13 46 13 13 13 48 48 49 17 17 53 1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 51 52 55 8 9 12 9 12 12 6 14 24 14 24 24 7 15 18 15 18 18 10 13 25 13 25 25 4 10 26 10 26 26 11 27 28 27 28 28 8 29 30 29 30 30 16 17 31 17 31 31 4 17 32 17 32 32 19 21 22 21 22 22 16 33 34 33 34 34 20 35 36 35 36 36 14 37 38 37 38 38 12 23 23 39 40 41 40 41 41 20 42 43 42 43 43 19 44 45 44 45 45 13 46 47 46 47 47 48 49 50 49 50 50 53 54 54 110.5419 109.8826 110.2874 110.6034 105.4417 116.3336 110.7967 112.2289 100.7125 117.8992 109.254 104.7528 112.914 104.3646 106.6033 108.3712 106.8843 113.0126 108.6752 111.0714 108.6638 110.4013 114.3737 105.3629 112.5512 107.5162 106.0465 111.3958 104.6155 107.2243 111.5112 110.5086 111.3705 101.1785 112.0689 113.0157 111.3501 112.7572 106.5861 108.6814 112.0531 111.2912 109.674 109.3224 105.7678 108.8766 102.0366 112.3875 110.0064 110.5019 112.6983 116.1745 110.6752 102.0828 105.0011 110.3436 112.8289 110.528 106.9345 113.5143 108.5977 109.063 108.0514 112.8496 110.0311 109.4992 109.3598 109.1285 105.7206 114.0276 109.0752 110.4241 109.3441 108.363 105.2339 112.3714 109.5967 109.1193 109.4426 109.9325 106.188 107.8771 126.8537 125.2687 110.7757 111.1148 112.6191 107.149 108.1907 106.7427 112.1391 109.2386 109.8905 110.1299 109.2279 106.0315 112.2276 110.0584 109.5368 109.7231 109.6512 105.4182 112.091 102.1952 108.7059 111.9544 111.8741 109.5624 112.313 111.2963 111.5749 107.5593 106.7229 107.085 122.7261 123.7941 113.4791 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 51 51 51 52 52 52 55 55 55 8 8 8 9 9 9 12 12 12 5 5 5 9 9 9 12 12 12 5 5 5 8 8 8 12 12 12 5 5 5 8 8 8 9 9 9 4 4 4 14 14 14 24 24 24 4 4 4 6 6 6 24 24 24 5 5 5 15 15 15 18 18 18 5 5 5 7 7 7 18 18 18 5 5 5 7 7 7 15 15 15 6 6 6 13 13 13 25 25 25 6 6 6 10 10 10 25 25 25 1 1 1 4 4 4 26 26 26 4 4 4 27 27 27 28 28 28 9 9 9 17 17 17 31 31 31 9 9 16 16 31 31 2 2 4 4 32 32 7 7 7 21 21 21 22 22 22 7 7 7 19 19 19 22 22 22 7 7 7 19 19 19 21 21 21 5 5 5 33 33 33 34 34 34 6 6 6 35 35 35 36 36 36 11 11 12 12 13 13 13 42 42 42 43 43 43 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 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 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 19 19 19 19 19 19 19 19 19 8 8 8 12 12 12 21 21 21 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 6 6 6 6 6 6 6 6 6 14 14 14 14 14 14 14 14 14 7 7 7 7 7 7 7 7 7 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 20 20 23 23 23 23 20 20 20 20 20 20 20 20 20 4 10 26 4 17 32 13 46 47 6 14 24 6 14 24 6 14 24 1 10 26 1 10 26 1 10 26 11 27 28 11 27 28 11 27 28 2 17 32 2 17 32 2 17 32 7 15 18 7 15 18 7 15 18 16 33 34 16 33 34 16 33 34 10 13 25 10 13 25 10 13 25 20 35 36 20 35 36 20 35 36 39 40 41 39 40 41 39 40 41 8 29 30 8 29 30 8 29 30 19 21 22 19 21 22 19 21 22 7 29 30 7 29 30 7 29 30 16 17 31 16 17 31 16 17 31 14 37 38 14 37 38 14 37 38 12 23 12 23 12 23 11 23 11 23 11 23 20 42 43 20 42 43 20 42 43 3 46 47 3 46 47 3 46 47 48 49 50 48 49 50 48 49 50 11 37 38 11 37 38 11 37 38 19 44 45 19 44 45 19 44 45 53 54 53 54 15 44 45 15 44 45 15 44 45 64.6488 -174.7428 -56.3764 67.7664 -51.8208 -172.1433 58.5627 178.5973 -65.6272 -43.3494 -174.011 72.0997 -163.1754 66.163 -47.7263 86.2215 -44.4401 -158.3295 167.6043 51.1345 -73.3104 -75.8405 167.6897 43.2447 35.876 -80.5938 154.9613 -75.6706 165.6071 45.1503 164.6312 45.9089 -74.5479 45.7038 -73.0185 166.5248 -38.1819 84.4338 -153.7128 90.6067 -146.7776 -24.9243 -151.5098 -28.894 92.9593 45.089 162.0508 -78.4598 174.0573 -68.9808 50.5086 -70.571 46.3909 165.8803 -49.4579 -171.9049 72.3073 177.2475 54.8005 -60.9873 63.2245 -59.2225 -175.0103 -55.1073 176.7432 60.691 -170.9113 60.9392 -55.113 69.6012 -58.5484 -174.6006 -143.6715 93.788 -21.3906 -26.9108 -149.4512 95.3701 94.0697 -28.4708 -143.6494 68.0571 -172.9591 -53.2606 -53.9894 64.9945 -175.307 -173.4837 -54.4999 65.1986 66.3797 -172.2598 -54.0606 -164.4814 -43.1209 75.0783 -48.0634 73.2971 -168.5037 -31.2156 -149.2494 91.6903 -158.2667 83.6995 -35.3609 84.44 -33.5938 -152.6542 175.4931 52.6861 -62.8562 -63.9753 173.2177 57.6754 59.9844 -62.8226 -178.3649 70.7695 -45.5007 -166.4679 -169.9916 73.7382 -47.2289 -50.2337 -166.5039 72.5289 -56.4765 -178.3887 65.7226 54.5645 -67.3477 176.7635 179.6343 57.7221 -58.1666 27.525 -152.7125 -87.9224 91.84 148.2762 -31.9613 127.2477 -52.5195 1.1454 -178.6218 -119.0736 61.1592 -29.6006 -151.979 92.0877 87.4104 -34.968 -150.9013 -155.0611 82.5605 -33.3728 175.435 61.267 -62.1587 56.1462 -58.0218 178.5525 -62.0251 -176.1931 60.3812 65.5728 -173.7644 -54.2121 -170.7189 -50.056 69.4963 -52.8457 67.8172 -172.6305 44.5569 166.5566 -77.1801 167.3791 -70.6212 45.6421 -77.4173 44.5824 160.8458 -31.6602 90.8411 -153.6988 90.7331 -146.7657 -31.3056 -155.0651 -32.5639 82.8962 -179.7422 -0.0542 -0.0191 179.6689 63.4415 -59.2495 -174.585 -174.6879 62.6211 -52.7144 -58.6253 178.6837 63.3482 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 330 330 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 55 55 55 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= 20503 NPrTT= 102054 LenC2= 18764 LenP2D= 59908. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 7.19D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 330 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00246 0.00270 0.00295 0.00372 0.00408 0.00436 0.00490 0.00613 0.00737 0.00897 0.01036 0.01208 0.01262 0.01325 0.01368 0.01624 0.01914 0.02166 0.02506 0.02822 0.02901 0.03026 0.03092 0.03493 0.03715 0.03820 0.03901 0.04039 0.04149 0.04321 0.04423 0.04590 0.04627 0.04745 0.04762 0.04818 0.04870 0.04946 0.04976 0.05024 0.05151 0.05220 0.05266 0.05333 0.05353 0.05417 0.05518 0.05555 0.05611 0.05676 0.05730 0.05816 0.05944 0.06338 0.06578 0.06622 0.06733 0.06989 0.07092 0.07382 0.07588 0.07838 0.07877 0.08050 0.08145 0.08267 0.08291 0.08360 0.08454 0.08691 0.08947 0.09656 0.09836 0.11136 0.11761 0.11878 0.12066 0.12765 0.13432 0.13947 0.14093 0.14720 0.15029 0.15772 0.15923 0.15959 0.16000 0.16000 0.16003 0.16007 0.16074 0.16101 0.16159 0.16671 0.17106 0.17528 0.17700 0.19950 0.21005 0.22143 0.22439 0.23086 0.24125 0.24308 0.24842 0.24970 0.25164 0.25653 0.25921 0.26774 0.27075 0.27428 0.27621 0.27750 0.27965 0.28148 0.28499 0.28633 0.28789 0.29137 0.29314 0.29517 0.30949 0.31239 0.31578 0.31883 0.32165 0.32327 0.32594 0.32675 0.32859 0.32882 0.32912 0.32968 0.33016 0.33030 0.33033 0.33089 0.33108 0.33122 0.33139 0.33316 0.33547 0.33669 0.33803 0.34020 0.34157 0.34219 0.34405 0.35221 0.35588 0.36024 0.38403 0.40016 0.41719 0.48767 0.51546 0.52136 0.59325 RFO step: Lambda=-4.54775317D-07. 1 2 0.00108707 0.00000076 0.00000059 0.00000019 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 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 D201 D202 D203 D204 D205 2.79357 1.87269 2.76962 1.87299 2.77940 1.87054 2.98902 2.93520 2.96070 2.98522 3.00255 2.93907 2.10827 2.97442 2.98717 2.93711 2.92721 2.98527 2.11122 2.89302 2.11027 2.92972 2.09801 2.08941 2.08950 2.08688 2.94535 2.88770 2.08744 2.90579 2.09307 2.95258 2.95443 2.93259 2.93041 2.09047 2.09305 2.93772 2.09312 2.09492 2.09164 2.09577 2.55960 2.08172 2.08284 2.09120 2.91305 2.09222 2.09172 2.09568 2.09205 2.08711 2.09986 2.09186 2.09204 2.08232 2.07188 2.07179 1.90082 1.89329 1.89863 1.90955 1.85378 2.05064 1.94001 1.98038 1.71533 2.07543 1.92526 1.80138 1.98106 1.80012 1.85182 1.87633 1.87430 1.97601 1.89567 1.95208 1.88663 1.94614 2.01707 1.82005 1.98039 1.84554 1.83425 1.97174 1.86924 1.89488 1.96794 1.86817 1.88950 1.78715 1.94037 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-0.00035 -0.00038 -0.00088 0.00009 0.00006 -0.00044 -0.00046 -0.00049 -0.00099 0.00052 -0.00023 -0.00002 0.00029 -0.00046 -0.00026 0.00066 -0.00009 0.00012 0.00070 0.00091 0.00105 0.00071 0.00092 0.00105 0.00100 0.00121 0.00135 -0.00184 -0.00160 -0.00169 -0.00165 -0.00141 -0.00151 -0.00154 -0.00130 -0.00139 0.00002 0.00053 0.00035 -0.00048 0.00003 -0.00015 -0.00033 0.00018 0.00001 -0.00057 -0.00027 -0.00043 -0.00089 -0.00059 -0.00076 -0.00085 -0.00055 -0.00072 0.00031 0.00035 0.00031 0.00044 0.00049 0.00044 0.00026 0.00030 0.00026 0.00041 0.00004 0.00013 0.00004 -0.00033 -0.00024 0.00047 0.00011 0.00019 0.00027 0.00005 0.00037 0.00016 -0.00006 0.00026 0.00016 -0.00006 0.00026 -0.00019 -0.00045 -0.00046 -0.00012 -0.00038 -0.00039 -0.00021 -0.00047 -0.00048 -0.00009 0.00030 -0.00010 0.00029 -0.00024 0.00015 -0.00050 -0.00088 0.00012 -0.00026 -0.00058 -0.00096 -0.00055 -0.00049 -0.00047 -0.00059 -0.00053 -0.00051 -0.00059 -0.00053 -0.00051 -0.00056 -0.00035 -0.00062 -0.00043 -0.00022 -0.00049 -0.00046 -0.00025 -0.00052 -0.00005 0.00009 0.00001 -0.00013 0.00001 -0.00008 -0.00012 0.00003 -0.00006 -0.00032 0.00002 -0.00039 0.00039 0.00074 0.00033 0.00008 0.00042 0.00001 0.00143 0.00141 0.00146 0.00121 0.00119 0.00124 0.00123 0.00121 0.00126 -0.00016 -0.00025 0.00029 0.00020 -0.00012 -0.00010 -0.00011 0.00004 0.00006 0.00005 -0.00024 -0.00022 -0.00024 2.79359 1.87264 2.76960 1.87301 2.77926 1.87055 2.98891 2.93522 2.96054 2.98512 3.00241 2.93911 2.10843 2.97467 2.98707 2.93711 2.92730 2.98514 2.11135 2.89294 2.11030 2.92986 2.09794 2.08936 2.08947 2.08684 2.94548 2.88762 2.08741 2.90583 2.09304 2.95256 2.95437 2.93255 2.93020 2.09049 2.09303 2.93764 2.09311 2.09485 2.09167 2.09567 2.55948 2.08165 2.08283 2.09114 2.91307 2.09230 2.09167 2.09562 2.09204 2.08716 2.09981 2.09178 2.09196 2.08220 2.07176 2.07172 1.90113 1.89339 1.89894 1.90967 1.85380 2.05059 1.93989 1.98028 1.71547 2.07539 1.92561 1.80153 1.98099 1.80003 1.85143 1.87656 1.87423 1.97596 1.89557 1.95240 1.88629 1.94627 2.01679 1.82015 1.98034 1.84574 1.83420 1.97155 1.86920 1.89476 1.96781 1.86849 1.88968 1.78702 1.94034 1.95715 1.92393 1.97155 1.88379 1.91175 1.93575 1.95332 1.88281 1.90591 1.87253 1.88923 1.77387 1.98196 1.92435 1.92216 1.96646 2.08744 1.98124 1.78778 1.83043 1.84111 1.92961 1.93217 1.84965 1.98562 1.88404 1.91342 1.89503 1.97062 1.91828 1.92230 1.91231 1.88463 1.85165 1.99507 1.89473 1.92035 1.90315 1.89260 1.85260 1.94217 1.91753 1.89437 1.91146 1.92367 1.87332 1.88504 2.22148 2.17591 1.96284 1.93164 1.92800 1.89424 1.89149 1.85169 1.94804 1.88701 1.92479 1.93500 1.91123 1.85550 1.95857 1.91871 1.90941 1.90232 1.92395 1.84762 1.98786 1.81306 1.92391 1.91976 1.92231 1.89223 1.95867 1.92217 1.94831 1.88939 1.87405 1.86773 2.11395 2.12347 2.04568 1.18718 -2.91911 -0.88235 1.43976 -0.73661 -2.81732 1.19937 -2.99551 -0.97145 -0.76817 -3.10107 1.21022 -2.86356 1.08672 -0.88518 1.52249 -0.81041 -2.78231 3.00201 0.87984 -1.19644 -1.23936 2.92165 0.84538 0.67452 -1.44765 2.75927 -1.27282 2.95616 0.84547 2.93471 0.88051 -1.23018 0.85441 -1.19979 2.97271 -0.88793 1.35894 -2.88597 1.37002 -2.66629 -0.62801 -2.86362 -0.61674 1.42153 0.79756 2.83453 -1.36799 3.10655 -1.13967 0.94100 -1.18163 0.85534 2.93600 -0.84860 -2.98955 1.25964 3.05519 0.91425 -1.11976 1.09111 -1.04984 -3.08384 -0.94131 3.04642 1.04266 -2.96425 1.02348 -0.98029 1.23848 -1.05698 -3.06074 -2.42552 1.72907 -0.29134 -0.40106 -2.52966 1.73311 1.72039 -0.40821 -2.42862 1.21951 -2.94178 -0.89625 -0.90403 1.21787 -3.01979 -2.98996 -0.86806 1.17747 1.12500 -3.08188 -0.99137 -2.84431 -0.76800 1.32251 -0.84296 1.23335 -2.95933 -0.55142 -2.58996 1.61243 -2.83068 1.41397 -0.66682 1.44429 -0.59425 -2.67504 3.01610 0.90737 -1.12234 -1.08791 3.08654 1.05683 0.97599 -1.13274 3.12073 1.25740 -0.76910 -2.88565 -2.95993 1.29676 -0.81979 -0.85098 -2.87747 1.28916 -1.04046 3.12278 1.07927 0.88579 -1.23415 3.00552 3.06657 0.94662 -1.09689 0.36719 -2.81483 -1.63344 1.46773 2.49451 -0.68751 2.47374 -0.62874 0.16471 -2.93777 -1.81184 1.36886 -0.50268 -2.63534 1.62592 1.51454 -0.61813 -2.64005 -2.70734 1.44317 -0.57875 -3.07319 1.18312 -0.90151 1.13932 -0.88755 -2.97218 -0.93375 -2.96062 1.23793 1.16560 -3.01141 -0.93927 -2.94363 -0.83746 1.23469 -0.88918 1.21700 -2.99404 0.81973 2.94321 -1.28283 2.96400 -1.19571 0.86144 -1.30984 0.81364 2.87079 -0.61161 1.50853 -2.75277 1.51236 -2.65068 -0.62880 -2.76086 -0.64072 1.38117 -3.12272 0.03342 -0.02788 3.12827 1.11852 -1.01098 -3.03175 -3.05983 1.09386 -0.92691 -1.01787 3.13582 1.11505 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000082 0.000021 0.004596 0.001087 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.500291e-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 1 1 2 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 17 18 18 18 19 19 19 20 20 21 21 22 22 22 23 23 8 51 12 52 21 55 5 8 9 12 6 14 24 7 15 18 10 13 25 10 26 11 27 28 29 30 16 17 31 17 32 19 21 22 16 33 34 20 35 36 37 38 23 39 40 41 20 42 43 44 45 46 47 48 49 50 53 54 1.4783 0.991 1.4656 0.9911 1.4708 0.9898 1.5817 1.5532 1.5667 1.5797 1.5889 1.5553 1.1156 1.574 1.5807 1.5543 1.549 1.5797 1.1172 1.5309 1.1167 1.5503 1.1102 1.1057 1.1057 1.1043 1.5586 1.5281 1.1046 1.5377 1.1076 1.5624 1.5634 1.5519 1.5507 1.1062 1.1076 1.5546 1.1076 1.1086 1.1068 1.109 1.3545 1.1016 1.1022 1.1066 1.5415 1.1072 1.1069 1.109 1.1071 1.1045 1.1112 1.107 1.1071 1.1019 1.0964 1.0963 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = 0.0001|-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 = -0.0001|-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 = -0.0001|-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 = -0.0001|-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 8 12 21 5 5 5 8 8 9 4 4 4 6 6 14 5 5 5 7 7 15 6 6 6 10 10 13 1 1 1 4 4 10 4 4 4 11 11 27 7 7 7 8 8 29 9 9 9 16 16 17 2 2 2 4 4 17 7 7 7 19 19 21 5 5 5 16 16 33 6 6 6 20 20 35 11 11 11 14 14 37 11 11 12 6 6 6 39 39 40 13 13 13 20 20 42 15 15 15 19 19 44 3 3 3 13 13 46 13 13 13 48 48 49 17 17 53 1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 51 52 55 8 9 12 9 12 12 6 14 24 14 24 24 7 15 18 15 18 18 10 13 25 13 25 25 4 10 26 10 26 26 11 27 28 27 28 28 8 29 30 29 30 30 16 17 31 17 31 31 4 17 32 17 32 32 19 21 22 21 22 22 16 33 34 33 34 34 20 35 36 35 36 36 14 37 38 37 38 38 12 23 23 39 40 41 40 41 41 20 42 43 42 43 43 19 44 45 44 45 45 13 46 47 46 47 47 48 49 50 49 50 50 53 54 54 108.9088 108.4775 108.7834 109.4094 106.2138 117.4932 111.1544 113.4676 98.2809 118.9135 110.3091 103.2112 113.5064 103.1395 106.1014 107.5058 107.3893 113.2172 108.6139 111.8462 108.0957 111.5058 115.5694 104.2813 113.4681 105.7417 105.0946 112.9727 107.0995 108.5685 112.7546 107.0383 108.2604 102.3959 111.1751 112.127 110.2349 112.9615 107.9321 109.5246 110.8997 111.9334 107.874 109.2041 107.2924 108.2487 101.6355 113.5586 110.2445 110.1246 112.6846 119.6279 113.5067 102.444 104.8855 105.4515 110.5527 110.7124 105.976 113.7627 107.9468 109.6297 108.5779 112.9104 109.8894 110.146 109.5445 108.0009 106.1079 114.3173 108.5624 110.0175 109.0476 108.4332 106.1455 111.2765 109.8537 108.527 109.5146 110.2375 107.3452 108.0007 127.2858 124.6696 112.4532 110.6712 110.4613 108.5165 108.3969 106.1065 111.6086 108.1076 110.2789 110.8785 109.507 106.3194 112.2106 109.9369 109.4019 108.9978 110.2391 105.8568 113.9107 103.883 110.2356 109.9936 110.1249 108.4122 112.2167 110.1302 111.635 108.2525 107.3787 107.0159 121.1124 121.6647 117.2179 -DE/DX = 0.0001|-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 = -0.0001|-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 = -0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 51 51 51 52 52 52 55 55 55 8 8 8 9 9 9 12 12 12 5 5 5 9 9 9 12 12 12 5 5 5 8 8 8 12 12 12 5 5 5 8 8 8 9 9 9 4 4 4 14 14 14 24 24 24 4 4 4 6 6 6 24 24 24 5 5 5 15 15 15 18 18 18 5 5 5 7 7 7 18 18 18 5 5 5 7 7 7 15 15 15 6 6 6 13 13 13 25 25 25 6 6 6 10 10 10 25 25 25 1 1 1 4 4 4 26 26 26 4 4 4 27 27 27 28 28 28 9 9 9 17 17 17 31 31 31 9 9 16 16 31 31 2 2 4 4 32 32 7 7 7 21 21 21 22 22 22 7 7 7 19 19 19 22 22 22 7 7 7 19 19 19 21 21 21 5 5 5 33 33 33 34 34 34 6 6 6 35 35 35 36 36 36 11 11 12 12 13 13 13 42 42 42 43 43 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 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 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 19 19 19 19 19 19 19 19 8 8 8 12 12 12 21 21 21 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 6 6 6 6 6 6 6 6 6 14 14 14 14 14 14 14 14 14 7 7 7 7 7 7 7 7 7 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 20 20 23 23 23 23 20 20 20 20 20 20 20 20 4 10 26 4 17 32 13 46 47 6 14 24 6 14 24 6 14 24 1 10 26 1 10 26 1 10 26 11 27 28 11 27 28 11 27 28 2 17 32 2 17 32 2 17 32 7 15 18 7 15 18 7 15 18 16 33 34 16 33 34 16 33 34 10 13 25 10 13 25 10 13 25 20 35 36 20 35 36 20 35 36 39 40 41 39 40 41 39 40 41 8 29 30 8 29 30 8 29 30 19 21 22 19 21 22 19 21 22 7 29 30 7 29 30 7 29 30 16 17 31 16 17 31 16 17 31 14 37 38 14 37 38 14 37 38 12 23 12 23 12 23 11 23 11 23 11 23 20 42 43 20 42 43 20 42 43 3 46 47 3 46 47 3 46 47 48 49 50 48 49 50 48 49 50 11 37 38 11 37 38 11 37 38 19 44 45 19 44 45 19 44 45 53 54 53 54 15 44 45 15 44 45 15 44 67.8084 -167.4456 -50.755 82.5121 -42.2129 -161.4242 68.7663 -171.5738 -55.6058 -44.0031 -177.6542 69.3513 -164.0649 62.284 -50.7105 87.2469 -46.4042 -159.3987 172.0017 50.393 -68.5486 -71.0118 167.3796 48.4379 38.6432 -82.9655 158.0928 -72.9322 169.3635 48.4367 168.1462 50.442 -70.4848 48.9485 -68.7558 170.3174 -50.886 77.8663 -165.3673 78.485 -152.7627 -35.9963 -164.0791 -35.3268 81.4397 45.7171 162.4285 -78.3295 177.9872 -65.3014 53.9406 -67.6762 49.0353 168.2773 -48.651 -171.2754 72.1732 175.033 52.4086 -64.1427 62.4782 -60.1462 -176.6975 -53.9734 174.4946 59.6799 -169.88 58.5881 -56.2267 70.9019 -60.63 -175.4448 -138.8663 99.1603 -16.5956 -22.8845 -144.8579 99.3862 98.6589 -23.3145 -139.0704 69.8718 -168.5816 -51.3715 -51.7697 69.7769 -173.013 -171.2933 -49.7466 67.4634 64.4903 -176.5633 -56.7765 -162.9156 -43.9691 75.8176 -48.2491 70.6974 -169.5159 -31.6116 -148.4138 92.3679 -162.2112 80.9866 -38.2317 82.7372 -34.065 -153.2833 172.7867 51.9863 -64.3126 -62.335 176.8646 60.5657 55.893 -64.9073 178.7937 72.0277 -44.0692 -165.357 -169.6008 74.3022 -46.9855 -48.7666 -164.8635 73.8487 -59.6028 178.9479 61.8639 50.7594 -70.6899 172.2261 175.7137 54.2645 -62.8196 21.0438 -161.295 -93.583 84.0782 142.9384 -39.4004 141.7635 -35.974 9.4305 -168.307 -103.7777 78.4848 -28.7695 -150.9661 93.1855 86.8106 -35.386 -151.2344 -155.0853 82.718 -33.1303 -176.0487 67.8082 -51.6172 65.303 -50.84 -170.2654 -53.4736 -169.6167 70.9579 66.7867 -172.5465 -53.8165 -168.65 -47.9833 70.7468 -50.9392 69.7276 -171.5424 46.9853 168.6321 -73.4784 169.8021 -68.5511 49.3384 -75.0527 46.5942 164.4836 -35.1244 86.3516 -157.8057 86.5829 -151.941 -36.0984 -158.2558 -36.7797 79.0629 -178.9092 1.9296 -1.614 179.2248 64.0934 -57.9192 -173.6999 -175.3175 62.6699 -53.1109 -58.3055 179.6819 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 288.2121999999998 AuxInfo=1/0/N:23,22,18,20,16,14,19,15,10,9,21,17,11,5,7,8,12,13,6,4,3,1,2/CRV:1.3,12.3/rA:55OOOCCCCCCCCCCCCCC3CCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s1s4;s4;s7s8;s9;s2s4;s7;s5;s6;s11s14;s11s12;s6;s13;s15s19;s3s13;s13;s17;s5;s7;s8;s9;s9;s10;s10;s11;s12;s14;s14;s15;s15;s16;s16;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s22;s1;s2;s23;s23;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5354925 0.1834985 0.1655823 -9.93060 -9.90683 -9.90662 -9.90554 -9.90540 -9.90388 -9.90128 -9.90084 -9.89927 -9.89778 -9.89548 -9.88362 -9.88252 -9.88072 -9.87970 -9.87811 -9.87654 -9.86538 -0.94072 -0.93468 -0.93054 -0.79807 -0.77375 -0.72770 -0.71525 -0.69661 -0.68488 -0.66028 -0.65375 -0.62258 -0.60991 -0.60681 -0.59727 -0.56494 -0.55747 -0.53994 -0.52772 -0.50553 -0.49425 -0.48081 -0.46887 -0.45793 -0.44319 -0.43700 -0.43251 -0.41785 -0.41206 -0.40604 -0.40308 -0.39540 -0.38652 -0.38573 -0.37515 -0.37257 -0.36282 -0.36008 -0.35697 -0.35367 -0.34619 -0.33625 -0.33317 -0.32459 -0.32139 -0.31326 -0.30780 -0.30564 -0.30337 -0.29811 -0.29500 -0.28879 -0.28432 -0.28319 -0.27638 -0.26650 -0.26360 -0.25659 -0.24885 -0.24096 -0.23382 -0.23205 -0.21691 -0.20730 -0.19665 -0.02772 0.03647 0.03900 0.04655 0.06428 0.08248 0.08852 0.09323 0.09765 0.10044 0.10209 0.10650 0.10862 0.11696 0.12083 0.12096 0.12941 0.13159 0.13267 0.13747 0.14201 0.14447 0.14972 0.15330 0.15687 0.15835 0.16150 0.16478 0.16810 0.17393 0.17783 0.17878 0.18488 0.18640 0.18897 0.19475 0.19603 0.20659 0.20982 0.21358 0.21633 0.22229 0.22511 0.23124 0.23538 0.23601 0.24080 0.24914 0.24991 0.25669 0.26117 0.26374 0.27163 0.27831 0.28180 0.29174 0.29484 0.30190 0.30869 0.31241 0.31787 0.32877 0.33531 0.34054 0.34566 0.35064 0.36615 0.36767 0.37373 0.37624 0.38109 0.38465 0.38736 0.39895 0.40414 0.41166 0.42020 0.42067 0.43086 0.43414 0.43635 0.44195 0.44432 0.45065 0.46330 0.46757 0.47556 0.47784 0.49045 0.49345 0.50154 0.51613 0.52080 0.52932 0.53830 0.54386 0.55248 0.55469 0.56279 0.57124 0.58333 0.59102 0.60759 0.61116 0.62731 0.63371 0.64774 0.65972 0.66475 0.67707 0.69710 0.70537 0.71384 0.72509 0.74920 0.76853 0.77477 0.79140 0.81265 0.82704 0.82988 0.85070 0.87295 0.88668 0.89842 0.90805 0.91787 0.92373 0.92421 0.94656 0.95539 0.96099 0.96946 0.98066 0.98954 0.99192 1.01742 1.02564 1.03579 1.04648 1.05878 1.07625 1.09024 1.09077 1.10721 1.11514 1.12442 1.12695 1.13289 1.14523 1.14906 1.16311 1.17474 1.18195 1.18558 1.20273 1.20701 1.22009 1.22895 1.23728 1.24800 1.25335 1.26435 1.26902 1.27274 1.29799 1.30756 1.31516 1.34891 1.35091 1.37792 1.40881 1.42593 1.45492 1.46440 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 1 2.2474 -1.8264 -1.4898 3.2567 -149.7760 -143.1715 -140.8593 -3.2793 -12.6530 -3.3246 -5.1737 1.4307 3.7430 -3.2793 -12.6530 -3.3246 126.2174 -4.5658 -23.0750 5.8152 12.9395 40.4708 5.9554 2.1875 -8.3834 -18.7892 -7075.7636 -1875.4397 -1085.1208 -93.5319 -282.9086 -4.9331 -24.7704 9.6002 -18.8923 -1342.1053 -1266.4240 -468.6320 42.4416 -29.7679 0.4077 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 288.2121999999998 AuxInfo=1/0/N:23,22,18,20,16,14,19,15,10,9,21,17,11,5,7,8,12,13,6,4,3,1,2/CRV:1.3,12.3/rA:55OOOCCCCCCCCCCCCCC3CCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s1s4;s4;s7s8;s9;s2s4;s7;s5;s6;s11s14;s11s12;s6;s13;s15s19;s3s13;s13;s17;s5;s7;s8;s9;s9;s10;s10;s11;s12;s14;s14;s15;s15;s16;s16;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s22;s1;s2;s23;s23;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5079786 0.1798909 0.1622189 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= 281 281 282 283 283 MxSgAt= 55 MxSgA2= 55. 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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= 20503 NPrTT= 102054 LenC2= 18685 LenP2D= 59526. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 7.69D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 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= 277 278 279 279 279 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -1005.06722079134 -1005.20072231877 -0.133501527434 -1005.58017838483 -0.379456066060 -1005.58746618470 -0.007287799870 -1005.59376370375 -0.006297519042 -1005.59405986726 -0.000296163515 -1005.59409661568 -0.000036748424 -1005.59410489330 -0.000008277617 -1005.59466347571 -0.000558582405 -1005.59467178669 -0.000008310987 -1005.59467166792 0.000000118771 -1005.59467187314 -0.000000205217 -1005.59467187833 -0.000000005190 -1005.59467187895 -0.000000000617 -1005.59467187901 -0.000000000065 -1005.59467187905 -0.000000000035 -1005.59467188 16 1.001339105741e+03 -6.898653548916e+03 2.613744179595e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 281496 IEndB= 281496 NGot= 402653184 MDV= 402475059 LenX= 402475059 LenY= 402388182 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. 8.84206524e-01 -7.18565908e-01 -5.86113792e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.001654307 0.020435829 0.008195497 -0.009146224 -0.003453412 0.031089908 -0.023671211 -0.003688116 -0.002813550 0.002528908 0.006702101 -0.013605544 -0.002345324 -0.002516510 -0.001434284 0.000459859 -0.004441935 -0.007308079 -0.000417806 -0.000435023 -0.001627275 -0.005840686 0.001624627 0.006795036 0.000498109 -0.002468675 0.004581476 -0.000825062 0.000201470 -0.001463492 0.007657645 0.003012352 -0.007817252 0.005943150 0.006769141 -0.008189937 -0.001457235 -0.000392484 -0.005851875 -0.001037670 -0.005225352 -0.000024607 0.004693921 -0.006874731 -0.001078936 0.004227468 -0.006667063 -0.001252104 -0.012475647 0.003496166 -0.022627544 -0.007233119 0.011497244 0.009969514 -0.008170737 -0.004219799 0.003186630 -0.006597645 -0.005938202 -0.003997617 0.004127200 -0.005243694 -0.003650697 0.003761228 0.002330369 0.003027308 0.016722430 0.002054395 0.017635026 0.001020428 0.002227969 0.006944171 0.001070490 0.001211901 0.004506798 -0.003063353 -0.006887174 0.000513637 0.003766227 0.005665284 0.000906038 -0.002977029 -0.002751619 -0.002861172 0.001011390 -0.000214082 -0.003586435 0.000773627 0.000088236 -0.005673766 -0.000442916 -0.001658385 0.001736631 0.000569540 -0.007619266 -0.007264152 -0.000012278 -0.000607566 0.000843275 0.002092813 -0.004905487 -0.004987959 0.000126822 -0.000172670 0.001881874 0.001265319 0.000348735 -0.001645673 0.000708191 -0.000152370 0.000661489 -0.001191541 0.000353312 -0.002329840 -0.001256548 -0.004102394 0.001928763 0.000354769 -0.003990869 0.000219426 0.003879446 -0.006987106 0.001690598 0.001740625 0.001518790 0.000074321 -0.001704040 -0.000253796 -0.001298064 -0.000686840 0.001560360 -0.000253476 -0.000228683 -0.000253143 -0.000529580 0.006164845 0.000564724 0.000363568 0.007791052 0.003276804 -0.001739637 0.000537688 0.007106319 -0.001181879 -0.007046957 -0.002391328 0.003354084 0.000273198 -0.001112847 0.002685563 0.010832625 0.002992675 -0.008623215 0.001510143 0.006398796 0.002145504 -0.004531332 0.005816474 0.008383455 0.009687186 -0.007129084 -0.006597610 -0.001782153 0.005500108 0.007995660 0.031089908 0.006198609 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1005.61404591115 -1005.61409093670 -0.000045025548 -1005.61409024155 0.000000695155 -1005.61409136104 -0.000001119495 -1005.61409137259 -0.000000011551 -1005.61409138632 -0.000000013723 -1005.61409138717 -0.000000000855 -1005.61409138714 0.000000000036 -1005.61409139 8 1.000380825644e+03 -6.836947723770e+03 2.583501588583e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 281496 IEndB= 281496 NGot= 402653184 MDV= 402475059 LenX= 402475059 LenY= 402388182 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.758478 -18.756307 -18.753095 -9.946486 -9.945435 -9.933607 -9.912968 -9.910987 -9.910695 -9.910136 -9.907669 -9.906362 -9.902221 -9.900228 -9.898794 -9.896364 -9.888077 -9.887690 -9.886558 -9.882077 -9.879932 -9.879878 -9.872343 -0.928132 -0.923211 -0.919238 -0.795130 -0.768129 -0.722814 -0.712258 -0.692073 -0.682250 -0.658525 -0.651572 -0.619258 -0.608031 -0.605155 -0.594334 -0.561649 -0.556483 -0.536432 -0.519857 -0.503350 -0.489465 -0.477887 -0.465747 -0.450627 -0.440457 -0.434508 -0.428525 -0.415723 -0.409982 -0.402569 -0.399304 -0.391097 -0.383434 -0.380669 -0.374672 -0.369266 -0.361150 -0.357710 -0.356299 -0.350793 -0.343736 -0.334640 -0.329552 -0.320846 -0.319610 -0.311417 -0.306194 -0.305564 -0.304165 -0.297680 -0.296003 -0.289546 -0.284837 -0.280022 -0.277811 -0.269413 -0.267073 -0.260180 -0.252224 -0.242772 -0.238411 -0.230906 -0.220261 -0.209020 -0.200359 -0.031971 0.029352 0.034928 0.041424 0.062659 0.080862 0.087132 0.094986 0.095584 0.097113 0.098864 0.100905 0.109468 0.116187 0.117513 0.121177 0.126494 0.128388 0.129840 0.134531 0.139505 0.140781 0.145353 0.149087 0.153249 0.154162 0.155124 0.160600 0.164283 0.167262 0.170258 0.171503 0.175536 0.179012 0.183725 0.191325 0.192822 0.199254 0.200552 0.209217 0.211151 0.212958 0.215563 0.218465 0.222927 0.224051 0.237751 0.238237 0.243033 0.248128 0.252983 0.259579 0.263674 0.274202 0.275600 0.283385 0.287271 0.294278 0.300977 0.305027 0.312945 0.323740 0.329506 0.333550 0.337403 0.348068 0.354361 0.357510 0.364025 0.371986 0.375885 0.376680 0.384069 0.389327 0.395582 0.406763 0.411769 0.414524 0.421881 0.425932 0.429192 0.429897 0.434391 0.439397 0.448149 0.458872 0.465451 0.471655 0.481475 0.483080 0.492711 0.509654 0.513696 0.523059 0.531083 0.536379 0.543007 0.549579 0.567428 0.568994 0.574919 0.586928 0.598535 0.607097 0.612264 0.623410 0.641281 0.652942 0.660497 0.675638 0.685010 0.695395 0.712685 0.725823 0.750782 0.761393 0.773665 0.781902 0.806747 0.813318 0.827480 0.850636 0.861649 0.866858 0.879457 0.884516 0.906799 0.913705 0.922895 0.926266 0.939717 0.948713 0.960110 0.971301 0.981600 0.984820 1.010893 1.013412 1.017852 1.037739 1.048305 1.068883 1.074995 1.084598 1.096791 1.104314 1.115906 1.121608 1.125659 1.139024 1.146331 1.158636 1.163108 1.165310 1.182686 1.198271 1.209271 1.215088 1.220949 1.228799 1.238050 1.249030 1.256917 1.262675 1.267679 1.278310 1.297148 1.308508 1.334548 1.339582 1.362935 1.398447 1.403072 1.432398 1.450720 1.474796 1.523663 1.539191 1.613875 1.650727 1.719130 1.789972 1.827839 22.414731 22.478058 22.560637 22.576882 22.592615 22.624979 22.629538 22.643747 22.663246 22.667034 22.678706 22.687801 22.699486 22.706521 22.711475 22.729174 22.738026 22.755327 22.777191 22.821034 41.513030 41.540369 41.567621 29.117815 29.117377 29.118647 15.958607 15.957907 15.958516 15.957084 15.959454 15.957514 15.954761 15.959333 15.957555 15.955812 15.957614 15.957477 15.956572 15.955104 15.957859 15.957163 15.954838 15.955640 15.956819 15.954686 2.473977 2.558152 2.537878 1.360147 1.307839 1.422230 1.425721 1.457354 1.460235 1.487214 1.490293 1.375502 1.415663 1.497664 1.553502 1.381602 1.425487 1.382421 1.408008 1.404158 1.500292 1.185640 1.450475 1.281740 1.295623 1.147671 1.122227 1.201900 1.167906 1.227025 1.168448 1.088041 1.125405 1.143487 1.199154 1.184056 1.127135 1.214564 1.205475 1.303013 1.218668 1.291327 1.218172 1.243067 1.294765 1.372130 1.384325 1.527759 1.306870 1.316912 1.413132 1.373986 1.365424 1.364309 1.508806 1.682830 1.662467 1.767773 1.369116 1.592836 1.651746 1.490384 2.116717 2.084045 1.914367 1.398447 1.439809 1.353630 1.433712 1.195936 1.204247 1.283315 1.291299 1.350622 1.210060 1.169640 1.324348 1.288747 1.260150 1.185538 1.284109 1.262269 1.466514 1.290876 1.222547 1.228676 1.322867 1.469525 1.400601 1.415443 1.122277 1.378592 1.477193 1.454553 1.364877 1.144053 1.405323 1.433634 1.422836 1.491456 1.358279 1.384634 1.384586 1.448477 1.320794 1.448822 1.348792 1.318897 1.516083 1.596195 1.446534 1.471149 1.531363 1.565364 1.522991 1.632132 1.440662 1.687191 1.478578 1.585188 1.565893 1.567148 1.546540 1.498237 1.654434 1.603388 1.653170 1.805925 1.869653 1.781243 1.729936 1.732304 1.823192 1.791853 2.000493 2.121692 2.041241 1.817407 2.038236 1.851644 1.942575 2.214844 2.166978 2.340557 2.123116 2.064537 2.399059 2.363530 2.202843 2.056731 1.859729 2.283793 2.151092 2.346827 1.911946 2.311529 1.961928 1.998499 2.224599 2.047451 2.065349 2.254770 2.098036 2.345322 2.046986 2.069119 2.172596 1.981980 2.343420 2.079141 2.154762 2.096812 2.283238 2.178445 2.186697 2.259523 2.121278 2.164241 2.051640 2.199157 2.116052 2.134719 2.321712 2.596971 2.487097 2.543959 2.492201 2.790567 2.915779 2.993473 2.505656 2.821805 2.929305 2.971791 2.877402 2.940696 2.845479 2.862527 2.940859 3.018351 2.977935 2.934070 2.970256 2.924989 2.917363 2.927803 2.823840 2.791669 3.008462 2.927034 2.899081 2.803539 2.891788 2.760181 2.728499 2.771123 2.840499 2.803531 2.815287 2.786065 2.843126 2.770633 2.760841 2.790234 2.704467 2.794671 2.743503 2.844302 2.770340 2.782860 2.797393 2.906150 2.914863 2.849343 2.993428 2.979219 3.068045 3.066791 3.081811 3.090000 3.201993 3.281803 3.348627 3.351539 3.626788 4.617661 4.815140 4.985708 57.414704 57.411281 57.408965 57.410748 57.412676 57.399165 57.409698 57.409083 57.396564 57.406952 57.390800 57.371134 57.391733 57.392646 57.397631 57.392817 57.396719 57.388539 57.408436 57.404044 105.848806 105.846286 105.844219 1.000380825644D+03 PT10706.400S 2017-10-14T21:33:41.000+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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S 1.13230 0.85947 0.94183 0.91634 1.14464 1.08316 1.23279 0.33730 0.34828 0.42799 1.13228 0.85947 0.94131 0.90873 1.31451 1.05211 1.10064 0.49718 0.24534 0.35780 1.13229 0.85952 0.94383 0.89056 1.05231 1.29722 1.11285 0.32536 0.48445 0.32525 1.17433 0.81375 0.71525 0.55524 0.86877 0.86995 0.85108 -0.05913 -0.05195 -0.14936 1.17435 0.81384 0.71266 0.67615 0.86652 0.85019 0.88891 0.04701 0.04883 0.18639 1.17435 0.81377 0.71470 0.57714 0.85299 0.86001 0.86157 -0.08540 -0.06286 -0.22101 1.17432 0.81391 0.71181 0.66616 0.86328 0.86421 0.89024 -0.02352 -0.00319 0.13045 1.17442 0.81384 0.73525 0.63867 0.88235 0.74211 0.92837 0.10004 0.05222 0.22145 1.17429 0.81403 0.71925 0.67464 0.87387 0.90187 0.88858 0.14244 0.25321 0.17979 1.17422 0.81401 0.71731 0.68470 0.88220 0.89428 0.90987 0.16039 0.15747 0.17115 1.17429 0.81403 0.72019 0.64235 0.90371 0.86113 0.87030 0.17966 0.02678 0.09445 1.17437 0.81385 0.72792 0.69867 0.86003 0.94900 0.76377 0.11406 0.26725 0.06336 1.17435 0.81388 0.72237 0.50523 0.86177 0.86546 0.85142 0.03430 -0.04348 -0.09137 1.17426 0.81404 0.71903 0.65008 0.87234 0.90858 0.88398 0.09507 0.21827 0.17733 1.17428 0.81411 0.72086 0.65798 0.87474 0.87828 0.91124 0.10474 0.15825 0.21573 1.17429 0.81415 0.72273 0.63826 0.88016 0.86883 0.91095 0.12789 0.11292 0.21277 1.17444 0.81388 0.75854 0.30427 0.91023 0.78381 0.88288 -0.16175 0.02562 -0.12188 1.17417 0.81411 0.71488 0.79204 0.92567 0.93973 0.87433 0.27123 0.28758 0.16233 1.17426 0.81412 0.71834 0.66474 0.92342 0.85431 0.89428 0.20457 0.07808 0.15315 1.17426 0.81417 0.72130 0.62776 0.86425 0.90529 0.89890 0.09071 0.17895 0.17935 1.17442 0.81404 0.74181 0.64174 0.72028 0.95135 0.91467 0.07365 0.25627 0.15686 1.17420 0.81417 0.72037 0.74409 0.92122 0.91763 0.89230 0.24314 0.22531 0.18677 1.17431 0.81416 0.74197 0.66543 0.92848 0.81589 0.92227 0.21575 0.31004 0.26231 0.51185 0.28319 0.51377 0.30595 0.51792 0.26924 0.51966 0.27891 0.51792 0.24341 0.51451 0.26537 0.51053 0.23375 0.51629 0.24696 0.50486 0.21788 0.51656 0.24246 0.52220 0.29751 0.51784 0.27348 0.51880 0.27596 0.51482 0.26927 0.51528 0.27650 0.50766 0.21126 0.51821 0.25651 0.52088 0.26733 0.50986 0.25740 0.51737 0.28600 0.51667 0.28153 0.51488 0.28367 0.51817 0.26560 0.52058 0.27351 0.51714 0.25047 0.51697 0.27578 0.51601 0.21366 0.49837 0.16951 0.48791 0.18393 0.51766 0.23392 0.52146 0.24125 0.49503 0.16756 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 O O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.424095 -0.409378 -0.423651 0.412071 -0.264857 0.514735 -0.087676 -0.288718 -0.621969 -0.565606 -0.286881 -0.432294 0.306062 -0.512983 -0.510208 -0.462943 0.629951 -0.956080 -0.479258 -0.454929 -0.445081 -0.839199 -0.850613 0.204960 0.180283 0.212835 0.201425 0.238675 0.220116 0.255714 0.236750 0.277258 0.240977 0.180286 0.208684 0.205243 0.215910 0.208214 0.281083 0.225281 0.211788 0.232738 0.196634 0.201795 0.201446 0.216223 0.205910 0.232387 0.207241 0.270329 0.332121 0.328160 0.248424 0.237299 0.337410 0.00000 -9.93361 -9.91297 -9.91099 -9.91070 -9.91014 -9.90767 -9.90636 -9.90222 -9.90023 -9.89879 -9.89636 -9.88808 -9.88769 -9.88656 -9.88208 -9.87993 -9.87988 -9.87234 -0.92813 -0.92321 -0.91924 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0.28339 0.28727 0.29428 0.30098 0.30503 0.31294 0.32374 0.32951 0.33355 0.33740 0.34807 0.35436 0.35751 0.36403 0.37199 0.37589 0.37668 0.38407 0.38933 0.39558 0.40676 0.41177 0.41452 0.42188 0.42593 0.42919 0.42990 0.43439 0.43940 0.44815 0.45887 0.46545 0.47165 0.48148 0.48308 0.49271 0.50965 0.51370 0.52306 0.53108 0.53638 0.54301 0.54958 0.56743 0.56899 0.57492 0.58693 0.59853 0.60710 0.61226 0.62341 0.64128 0.65294 0.66050 0.67564 0.68501 0.69540 0.71269 0.72582 0.75078 0.76139 0.77367 0.78190 0.80675 0.81332 0.82748 0.85064 0.86165 0.86686 0.87946 0.88452 0.90680 0.91371 0.92290 0.92627 0.93972 0.94871 0.96011 0.97130 0.98160 0.98482 1.01089 1.01341 1.01785 1.03774 1.04830 1.06888 1.07500 1.08460 1.09679 1.10431 1.11591 1.12161 1.12566 1.13902 1.14633 1.15864 1.16311 1.16531 1.18269 1.19827 1.20927 1.21509 1.22095 1.22880 1.23805 1.24903 1.25692 1.26268 1.26768 1.27831 1.29715 1.30851 1.33455 1.33958 1.36293 1.39845 1.40307 1.43240 1.45072 1.47480 1.52366 1.53919 1.61388 1.65073 1.71913 1.78997 1.82784 22.41473 22.47806 22.56064 22.57688 22.59261 22.62498 22.62954 22.64375 22.66325 22.66703 22.67871 22.68780 22.69949 22.70652 22.71147 22.72917 22.73803 22.75533 22.77719 22.82103 41.51303 41.54037 41.56762 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.75848 -18.75631 -18.75310 -9.94649 -9.94543 -9.93361 -9.91297 -9.91099 -9.91070 -9.91014 -9.90767 -9.90636 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0.20922 0.21115 0.21296 0.21556 0.21847 0.22293 0.22405 0.23775 0.23824 0.24303 0.24813 0.25298 0.25958 0.26367 0.27420 0.27560 0.28339 0.28727 0.29428 0.30098 0.30503 0.31294 0.32374 0.32951 0.33355 0.33740 0.34807 0.35436 0.35751 0.36403 0.37199 0.37589 0.37668 0.38407 0.38933 0.39558 0.40676 0.41177 0.41452 0.42188 0.42593 0.42919 0.42990 0.43439 0.43940 0.44815 0.45887 0.46545 0.47165 0.48148 0.48308 0.49271 0.50965 0.51370 0.52306 0.53108 0.53638 0.54301 0.54958 0.56743 0.56899 0.57492 0.58693 0.59853 0.60710 0.61226 0.62341 0.64128 0.65294 0.66050 0.67564 0.68501 0.69540 0.71269 0.72582 0.75078 0.76139 0.77367 0.78190 0.80675 0.81332 0.82748 0.85064 0.86165 0.86686 0.87946 0.88452 0.90680 0.91371 0.92290 0.92627 0.93972 0.94871 0.96011 0.97130 0.98160 0.98482 1.01089 1.01341 1.01785 1.03774 1.04830 1.06888 1.07500 1.08460 1.09679 1.10431 1.11591 1.12161 1.12566 1.13902 1.14633 1.15864 1.16311 1.16531 1.18269 1.19827 1.20927 1.21509 1.22095 1.22880 1.23805 1.24903 1.25692 1.26268 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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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S 1.13237 0.85941 0.94540 0.92851 1.17726 1.05796 1.19724 0.38003 0.35285 0.40046 1.13235 0.85941 0.94603 0.91885 1.30767 1.08947 1.04064 0.51471 0.29601 0.33311 1.13236 0.85947 0.94723 0.90490 1.03870 1.21988 1.17644 0.34327 0.41819 0.39396 1.17438 0.81377 0.71452 0.56900 0.86330 0.86217 0.84317 -0.07073 -0.02596 -0.12489 1.17438 0.81386 0.71341 0.68387 0.86061 0.84277 0.89055 0.03642 0.05407 0.13009 1.17441 0.81378 0.71348 0.60181 0.84544 0.85272 0.85078 -0.06755 -0.06886 -0.17577 1.17435 0.81392 0.71188 0.67862 0.85531 0.85673 0.89210 -0.01105 0.00436 0.09459 1.17446 0.81384 0.73243 0.65076 0.88257 0.72388 0.92861 0.09898 0.04551 0.20785 1.17430 0.81405 0.71790 0.68211 0.87097 0.89771 0.88603 0.13734 0.24997 0.18502 1.17423 0.81403 0.71783 0.67569 0.87701 0.88792 0.91790 0.15428 0.13657 0.19969 1.17431 0.81405 0.71989 0.65034 0.90286 0.85742 0.86555 0.16765 0.02450 0.09352 1.17442 0.81383 0.72762 0.69699 0.85337 0.96471 0.73373 0.11246 0.23214 0.04888 1.17440 0.81388 0.72185 0.51539 0.85009 0.86002 0.84774 -0.00380 -0.03663 -0.08800 1.17427 0.81409 0.71813 0.66115 0.86606 0.90094 0.89628 0.09184 0.20665 0.19648 1.17431 0.81413 0.72029 0.67101 0.86742 0.87120 0.91035 0.10759 0.15606 0.21172 1.17432 0.81415 0.72274 0.64752 0.87978 0.86145 0.90607 0.12824 0.11373 0.19558 1.17449 0.81391 0.75786 0.34061 0.88616 0.77571 0.88780 -0.12769 0.04316 -0.12575 1.17421 0.81414 0.71664 0.78051 0.91863 0.93228 0.86772 0.26070 0.28762 0.16819 1.17428 0.81413 0.71945 0.66819 0.91712 0.85012 0.89456 0.19306 0.08794 0.16818 1.17429 0.81418 0.72119 0.63714 0.85665 0.90389 0.89442 0.09007 0.18125 0.17135 1.17445 0.81403 0.73931 0.66184 0.71403 0.94564 0.90942 0.07938 0.26455 0.16420 1.17423 0.81422 0.71899 0.75193 0.92017 0.90734 0.88490 0.25866 0.22321 0.19350 1.17435 0.81422 0.73949 0.67672 0.90018 0.81675 0.92246 0.22395 0.30332 0.25917 0.51586 0.29624 0.51631 0.32124 0.51670 0.29302 0.51530 0.28479 0.51478 0.24817 0.51418 0.27737 0.51202 0.22495 0.51644 0.25161 0.50817 0.23767 0.51644 0.25137 0.51746 0.27973 0.51661 0.27473 0.51748 0.27862 0.51462 0.27363 0.51411 0.28492 0.51046 0.22422 0.51561 0.26130 0.51436 0.27488 0.51143 0.25399 0.51719 0.28468 0.51604 0.29152 0.51432 0.28242 0.51839 0.26045 0.51726 0.27618 0.51263 0.26495 0.51063 0.26841 0.51398 0.22535 0.49131 0.17785 0.48888 0.17229 0.51064 0.24402 0.51335 0.25615 0.49016 0.16702 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 O O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.431485 -0.438242 -0.434392 0.381268 -0.200020 0.459751 -0.070804 -0.258894 -0.615405 -0.555151 -0.270077 -0.358158 0.345057 -0.525883 -0.504092 -0.443603 0.573733 -0.920632 -0.487033 -0.444437 -0.466848 -0.847144 -0.830613 0.187904 0.162448 0.190276 0.199907 0.237043 0.208453 0.263030 0.231942 0.254162 0.232192 0.202809 0.208660 0.203894 0.211747 0.200969 0.265324 0.223088 0.210756 0.234583 0.198127 0.192441 0.203260 0.221161 0.206559 0.222424 0.220960 0.260675 0.330842 0.338827 0.245336 0.230491 0.342815 0.00000 9.01494034e-01 -7.98907121e-01 -6.39509526e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.2914 -2.0306 -1.6255 3.4664 -151.0094 -144.3252 -139.4662 -4.8130 -11.4389 -4.9586 -6.0758 0.6084 5.4674 -4.8130 -11.4389 -4.9586 129.9349 -8.7548 -20.1211 -4.8014 11.7588 32.2602 11.6143 -1.1609 -14.8187 -23.3130 -7266.2561 -1951.5669 -1122.9245 -132.4041 -256.7379 -10.7610 -31.0020 21.5194 -26.8636 -1338.4838 -1297.5775 -496.2458 35.3687 -44.6435 4.2287 0 -1005.6140914 9.368E-9 3.582E-5 -4.5171871,0.4523156,4.0648714,-3.5783157,-8.504541,-3.6866142 C01 [X(C20H32O3)] 0.901494 -0.7989071 -0.6395095 @ 0.000065467 -0.000040157 0.000019750 -0.000063193 0.000009914 0.000018999 0.000075666 0.000003789 -0.000022033 0.000015481 -0.000042158 0.000112795 0.000095508 0.000081975 0.000087289 0.000022070 0.000014800 -0.000015849 -0.000063943 0.000021133 0.000001763 -0.000065754 -0.000009343 0.000012482 -0.000099251 0.000038823 -0.000050215 0.000020898 0.000047191 -0.000033646 0.000034199 0.000011104 0.000053129 0.000004522 0.000060662 -0.000101718 0.000010364 0.000006722 0.000033652 -0.000033061 -0.000063059 -0.000140176 0.000032435 -0.000016930 -0.000049764 -0.000017378 0.000037987 0.000021451 0.000067741 -0.000000531 -0.000017963 -0.000022123 0.000001149 -0.000030100 0.000067120 0.000027485 0.000011878 0.000017949 0.000000431 -0.000009614 0.000018652 0.000028950 0.000009195 -0.000019709 0.000004549 0.000015084 -0.000034933 0.000021779 -0.000000485 -0.000002236 -0.000044158 -0.000056255 -0.000031839 -0.000013018 -0.000035821 0.000005059 0.000032276 -0.000019264 -0.000001935 -0.000005468 0.000012528 0.000018691 0.000022147 0.000014494 0.000016301 0.000002526 0.000020775 -0.000021901 -0.000013340 -0.000022106 -0.000001505 0.000044914 0.000020446 0.000007200 -0.000002904 0.000075463 0.000012215 -0.000002815 0.000051928 0.000027108 -0.000002354 -0.000015696 0.000000436 -0.000000650 -0.000014027 -0.000019813 0.000002596 0.000015742 0.000007505 -0.000014057 -0.000027360 -0.000016804 -0.000009359 0.000041680 0.000053512 -0.000055106 0.000008831 -0.000003643 -0.000051743 -0.000003611 -0.000008180 0.000019254 0.000029376 -0.000024276 -0.000045472 0.000000208 0.000004684 -0.000016990 -0.000010065 0.000014033 -0.000000141 0.000010573 0.000006952 -0.000006438 0.000009009 -0.000002591 -0.000033066 -0.000006854 -0.000040027 -0.000013168 -0.000012918 -0.000000588 -0.000031024 0.000024892 0.000030257 -0.000019980 0.000001093 -0.000033760 0.000002115 -0.000039557 -0.000047517 0.000055043 -0.000007230 -0.000026600 -0.000021520 0.000003188 0.000002204 -0.000022517 -0.000034006 -0.000016238 0.000027534 0.000003683 -0.000035433 -0.000029383 0.000034959 288.2121999999998 AuxInfo=1/0/N:23,22,18,20,16,14,19,15,10,9,21,17,11,5,7,8,12,13,6,4,3,1,2/CRV:1.3,12.3/rA:55OOOCCCCCCCCCCCCCC3CCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s1s4;s4;s7s8;s9;s2s4;s7;s5;s6;s11s14;s11s12;s6;s13;s15s19;s3s13;s13;s17;s5;s7;s8;s9;s9;s10;s10;s11;s12;s14;s14;s15;s15;s16;s16;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s22;s1;s2;s23;s23;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000183860 EM64L-G09RevD.01 14-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 159 C1[X(C20H32O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 288.2121999999998 0 1 AuxInfo=1/0/N:23,22,18,20,16,14,19,15,10,9,21,17,11,5,7,8,12,13,6,4,3,1,2/CRV:1.3,12.3/rA:55OOOCCCCCCCCCCCCCC3CCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s1s4;s4;s7s8;s9;s2s4;s7;s5;s6;s11s14;s11s12;s6;s13;s15s19;s3s13;s13;s17;s5;s7;s8;s9;s9;s10;s10;s11;s12;s14;s14;s15;s15;s16;s16;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s22;s1;s2;s23;s23;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19233.inp" -scrdir="/scratch/" chk=000183860-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000183860 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000193 0.000046 0.013438 0.003672 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.969784e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2247.4512258877 294 680 294 88 88 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 55 55 55 1.00e+00 60 F C20H32O3 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 0 288.2121999999998 AuxInfo=1/0/N:23,22,18,20,16,14,19,15,10,9,21,17,11,5,7,8,12,13,6,4,3,1,2/CRV:1.3,12.3/rA:55OOOCCCCCCCCCCCCCC3CCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s1s4;s4;s7s8;s9;s2s4;s7;s5;s6;s11s14;s11s12;s6;s13;s15s19;s3s13;s13;s17;s5;s7;s8;s9;s9;s10;s10;s11;s12;s14;s14;s15;s15;s16;s16;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s22;s1;s2;s23;s23;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5079786 0.1798909 0.1622189 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= 20503 NPrTT= 102054 LenC2= 18685 LenP2D= 59526. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 7.69D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 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= 282 284 284 284 284 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -1005.10815880344 -1005.23332588354 -0.125167080099 -1005.59711641284 -0.363790529304 -1005.60606586340 -0.008949450564 -1005.61322833646 -0.007162473051 -1005.61349732360 -0.000268987143 -1005.61352172543 -0.000024401830 -1005.61352635439 -0.000004628958 -1005.61410309369 -0.000576739303 -1005.61411181655 -0.000008722858 -1005.61411134080 0.000000475749 -1005.61411198814 -0.000000647341 -1005.61411201202 -0.000000023876 -1005.61411201456 -0.000000002550 -1005.61411201470 -0.000000000132 -1005.61411201465 0.000000000045 -1005.61411201472 -0.000000000066 -1005.61411201 17 1.000380754181e+03 -6.836947643107e+03 2.583501551024e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 281992 IEndB= 281992 NGot= 402653184 MDV= 402474563 LenX= 402474563 LenY= 402387686 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= 55. Will process 56 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111 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= 402652336 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= 830000000 NMat= 168 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= 168 NMatS0= 168 NMatT0= 0 NMatD0= 168 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 168 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 165 vectors produced by pass 0 Test12= 1.81D-14 1.00D-09 XBig12= 2.34D+02 5.47D+00. AX will form 165 AO Fock derivatives at one time. 165 vectors produced by pass 1 Test12= 1.81D-14 1.00D-09 XBig12= 2.04D+01 1.12D+00. 165 vectors produced by pass 2 Test12= 1.81D-14 1.00D-09 XBig12= 6.15D-02 1.91D-02. 165 vectors produced by pass 3 Test12= 1.81D-14 1.00D-09 XBig12= 1.44D-05 3.35D-04. 75 vectors produced by pass 4 Test12= 1.81D-14 1.00D-09 XBig12= 8.36D-10 2.33D-06. 3 vectors produced by pass 5 Test12= 1.81D-14 1.00D-09 XBig12= 8.69D-14 2.22D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 738 with 168 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 212.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 255.619 -2.815 195.426 -3.841 -1.585 186.811 370.731 -5.995 333.663 -17.117 -1.939 353.984 (Enter /mnt/data/applications/G09/g09/l716.exe) PT14740.800S 2017-10-14T22:35:31.000+02:00 -18.75848 -18.75631 -18.75309 -9.94649 -9.94544 -9.93361 -9.91297 -9.91099 -9.91070 -9.91013 -9.90767 -9.90636 -9.90222 -9.90023 -9.89880 -9.89637 -9.88808 -9.88769 -9.88656 -9.88208 -9.87993 -9.87988 -9.87234 -0.92813 -0.92321 -0.91924 -0.79513 -0.76813 -0.72281 -0.71226 -0.69207 -0.68225 -0.65853 -0.65157 -0.61926 -0.60803 -0.60516 -0.59433 -0.56165 -0.55648 -0.53643 -0.51986 -0.50335 -0.48947 -0.47789 -0.46575 -0.45063 -0.44046 -0.43451 -0.42853 -0.41572 -0.40998 -0.40257 -0.39931 -0.39110 -0.38343 -0.38067 -0.37467 -0.36927 -0.36115 -0.35771 -0.35630 -0.35079 -0.34374 -0.33464 -0.32955 -0.32085 -0.31961 -0.31142 -0.30619 -0.30556 -0.30416 -0.29768 -0.29600 -0.28955 -0.28484 -0.28002 -0.27781 -0.26941 -0.26707 -0.26018 -0.25222 -0.24277 -0.23841 -0.23091 -0.22026 -0.20902 -0.20036 -0.03197 0.02935 0.03493 0.04143 0.06266 0.08086 0.08713 0.09499 0.09558 0.09711 0.09886 0.10090 0.10947 0.11619 0.11751 0.12118 0.12649 0.12839 0.12984 0.13453 0.13950 0.14078 0.14535 0.14909 0.15325 0.15416 0.15512 0.16060 0.16428 0.16726 0.17026 0.17150 0.17553 0.17901 0.18372 0.19132 0.19282 0.19925 0.20055 0.20922 0.21115 0.21296 0.21556 0.21846 0.22293 0.22405 0.23775 0.23824 0.24303 0.24813 0.25298 0.25958 0.26367 0.27420 0.27560 0.28338 0.28727 0.29428 0.30098 0.30502 0.31295 0.32374 0.32951 0.33355 0.33740 0.34807 0.35436 0.35751 0.36403 0.37198 0.37589 0.37668 0.38407 0.38933 0.39558 0.40676 0.41177 0.41452 0.42188 0.42593 0.42919 0.42990 0.43439 0.43939 0.44815 0.45887 0.46545 0.47165 0.48147 0.48308 0.49271 0.50965 0.51370 0.52305 0.53108 0.53638 0.54300 0.54958 0.56743 0.56899 0.57492 0.58693 0.59853 0.60710 0.61226 0.62341 0.64128 0.65294 0.66050 0.67564 0.68501 0.69539 0.71268 0.72582 0.75079 0.76139 0.77367 0.78190 0.80675 0.81331 0.82748 0.85063 0.86164 0.86686 0.87946 0.88451 0.90680 0.91370 0.92289 0.92627 0.93971 0.94871 0.96010 0.97130 0.98160 0.98482 1.01089 1.01341 1.01785 1.03774 1.04830 1.06888 1.07499 1.08459 1.09679 1.10431 1.11590 1.12161 1.12566 1.13902 1.14633 1.15864 1.16311 1.16531 1.18269 1.19827 1.20927 1.21509 1.22095 1.22880 1.23805 1.24903 1.25692 1.26267 1.26768 1.27831 1.29715 1.30851 1.33455 1.33958 1.36294 1.39846 1.40307 1.43240 1.45072 1.47480 1.52367 1.53919 1.61388 1.65074 1.71913 1.78997 1.82784 22.41473 22.47806 22.56064 22.57688 22.59261 22.62498 22.62954 22.64375 22.66325 22.66703 22.67871 22.68780 22.69948 22.70652 22.71147 22.72917 22.73803 22.75533 22.77719 22.82103 41.51303 41.54037 41.56762 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 O O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.431491 -0.438235 -0.434389 0.381351 -0.200033 0.459785 -0.070702 -0.258899 -0.615417 -0.555320 -0.270130 -0.358216 0.344947 -0.525918 -0.504061 -0.443549 0.573779 -0.920692 -0.486953 -0.444486 -0.466862 -0.847104 -0.830620 0.187918 0.162464 0.190291 0.199907 0.237048 0.208491 0.263066 0.231946 0.254155 0.232199 0.202822 0.208653 0.203889 0.211729 0.200966 0.265330 0.223101 0.210767 0.234560 0.198110 0.192454 0.203263 0.221171 0.206567 0.222423 0.220949 0.260667 0.330841 0.338829 0.245334 0.230491 0.342813 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 O O O C C C C C C C C C C C C C C C C C C C C -0.100651 -0.099406 -0.091576 0.381351 -0.012114 0.459785 0.091762 -0.068608 -0.178461 -0.083763 -0.038183 -0.104061 0.344947 -0.090897 -0.091519 -0.030854 0.573779 -0.221494 -0.054283 -0.048769 -0.039123 -0.143064 -0.354795 0.00000 -9.01465894e-01 7.87716496e-01 -6.53299223e-01 2.55619072e+02 -2.81526742e+00 1.95425724e+02 -3.84127199e+00 -1.58477124e+00 1.86811047e+02 -12.2722 0.0007 0.0007 0.0008 10.3081 20.1607 51.6971 68.6045 97.0603 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 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