Gaussian 09 GINC-KIMIK2124 CBGUSER 000070880 EM64L-G09RevD.01 9-Jun-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 268.2273999999999 0 1 AuxInfo=1/0/N:21,22,17,18,19,20,13,14,15,16,5,6,7,8,9,10,3,4,11,12,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12,13,14)(15,16)(17,18)(19,20)(21,22)/rA:60NNCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s1s3;s2s4;s1;s2;s11;s11;s12;s12;s13;s14;s15;s16;s17s18;s19s20;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s1;s2;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28088.inp" -scrdir="/scratch/" chk=000070880.chk nprocshared=8 mem=31GB #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 000070880 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 1 1 1 2 2 2 3 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 22 22 9 11 39 10 12 40 5 6 9 23 7 8 10 24 7 25 26 8 27 28 29 30 31 32 33 34 35 36 13 14 37 15 16 38 17 41 42 18 43 44 19 45 46 20 47 48 21 49 50 21 51 52 22 53 54 22 55 56 57 58 59 60 1.4547 1.4616 1.02 1.4545 1.4616 1.02 1.5341 1.5339 1.5274 1.0994 1.5339 1.5339 1.5274 1.0995 1.5277 1.0978 1.0961 1.5276 1.0965 1.0976 1.0978 1.0962 1.0967 1.0976 1.0955 1.0975 1.0956 1.0976 1.5325 1.5328 1.099 1.5327 1.5327 1.099 1.5278 1.0981 1.0971 1.5278 1.0953 1.0982 1.5277 1.0981 1.0971 1.5278 1.0953 1.0982 1.5261 1.0958 1.097 1.526 1.097 1.0959 1.5262 1.0958 1.097 1.526 1.0969 1.0958 1.0958 1.097 1.0958 1.097 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 9 9 11 10 10 12 5 5 5 6 6 9 7 7 7 8 8 10 3 3 3 7 7 25 3 3 3 8 8 27 4 4 4 5 5 29 4 4 4 6 6 31 1 1 1 3 3 33 2 2 2 4 4 35 1 1 1 13 13 14 2 2 2 15 15 16 11 11 11 17 17 41 11 11 11 18 18 43 12 12 12 19 19 45 12 12 12 20 20 47 13 13 13 21 21 49 14 14 14 21 21 51 15 15 15 22 22 53 16 16 16 22 22 55 17 17 17 18 18 57 19 19 19 20 20 59 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 11 39 39 12 40 40 6 9 23 9 23 23 8 10 24 10 24 24 7 25 26 25 26 26 8 27 28 27 28 28 5 29 30 29 30 30 6 31 32 31 32 32 3 33 34 33 34 34 4 35 36 35 36 36 13 14 37 14 37 37 15 16 38 16 38 38 17 41 42 41 42 42 18 43 44 43 44 44 19 45 46 45 46 46 20 47 48 47 48 48 21 49 50 49 50 50 21 51 52 51 52 52 22 53 54 53 54 54 22 55 56 55 56 56 18 57 58 57 58 58 20 59 60 59 60 60 111.0217 108.7645 109.8103 111.0213 108.7681 109.8076 110.799 110.6794 108.2423 110.6589 107.6916 108.6639 110.7929 110.6861 108.2386 110.6884 107.6801 108.6474 111.6926 109.9749 110.8369 109.1176 108.2423 106.8318 111.6954 109.9582 109.966 109.1417 109.1478 106.8024 111.6924 109.9795 110.8356 109.1217 108.2374 106.8295 111.6904 109.9615 109.958 109.1433 109.1588 106.7996 110.8812 111.3415 109.7752 108.6526 108.8053 107.2818 110.8843 111.3418 109.7835 108.6517 108.802 107.2737 109.87 109.8591 109.9656 111.1388 106.8469 109.1101 109.8713 109.8673 109.9686 111.137 106.8377 109.1081 111.3538 110.1512 110.302 109.0103 109.0669 106.838 111.3609 111.457 110.0781 108.0285 108.9839 106.7849 111.3592 110.1485 110.3035 109.0041 109.0671 106.8397 111.3656 111.4539 110.0739 108.0362 108.9852 106.7782 111.626 109.6231 109.442 109.638 109.4521 106.9445 111.6465 109.4303 109.649 109.4532 109.6048 106.9409 111.6327 109.638 109.4426 109.6344 109.4447 106.9325 111.6479 109.4328 109.6406 109.4516 109.6062 106.9458 111.658 109.659 109.3926 109.6721 109.3973 106.945 111.6558 109.6693 109.3881 109.6672 109.396 106.9477 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 39 39 39 9 9 9 39 39 39 12 12 12 40 40 40 10 10 10 40 40 40 6 6 6 9 9 9 23 23 23 5 5 5 9 9 9 23 23 23 5 5 5 6 6 6 23 23 23 8 8 8 10 10 10 24 24 24 7 7 7 10 10 10 24 24 24 7 7 7 8 8 8 24 24 24 3 3 3 25 25 25 26 26 26 3 3 3 27 27 27 28 28 28 1 1 1 14 14 14 37 37 37 1 1 1 13 13 13 37 37 37 2 2 2 16 16 16 38 38 38 2 2 2 15 15 15 38 38 38 11 11 11 41 41 41 42 42 42 11 11 11 43 43 43 44 44 44 12 12 12 45 45 45 46 46 46 12 12 12 47 47 47 48 48 48 13 13 13 49 49 49 50 50 50 14 14 14 51 51 51 52 52 52 15 15 15 53 53 53 54 54 54 16 16 16 55 55 55 56 56 56 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 9 9 9 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 12 12 12 12 12 12 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 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 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 3 33 34 3 33 34 13 14 37 13 14 37 4 35 36 4 35 36 15 16 38 15 16 38 7 25 26 7 25 26 7 25 26 8 27 28 8 27 28 8 27 28 1 33 34 1 33 34 1 33 34 5 29 30 5 29 30 5 29 30 6 31 32 6 31 32 6 31 32 2 35 36 2 35 36 2 35 36 4 29 30 4 29 30 4 29 30 4 31 32 4 31 32 4 31 32 17 41 42 17 41 42 17 41 42 18 43 44 18 43 44 18 43 44 19 45 46 19 45 46 19 45 46 20 47 48 20 47 48 20 47 48 21 49 50 21 49 50 21 49 50 21 51 52 21 51 52 21 51 52 22 53 54 22 53 54 22 53 54 22 55 56 22 55 56 22 55 56 18 57 58 18 57 58 18 57 58 17 57 58 17 57 58 17 57 58 20 59 60 20 59 60 20 59 60 19 59 60 19 59 60 19 59 60 -179.5736 -58.4714 60.1752 59.495 -179.4028 -60.7562 -157.9787 79.4575 -40.6457 -37.6656 -160.2294 79.6674 -179.57 -58.4666 60.1755 59.4999 -179.3968 -60.7546 -157.9782 79.454 -40.6538 -37.6626 -160.2304 79.6618 54.7684 -66.5385 175.5571 177.9136 56.6067 -61.2977 -63.1023 175.5908 57.6864 -54.7806 -176.1083 66.5602 -177.9377 60.7346 -56.5969 63.4254 -57.9023 -175.2338 61.0246 -61.6505 -178.1487 -175.7491 61.5757 -54.9225 -57.7041 179.6207 63.1225 54.797 -66.518 175.5784 177.9803 56.6653 -61.2382 -63.0541 175.6309 57.7273 -54.8065 -176.1352 66.5394 -177.9885 60.6828 -56.6426 63.3847 -57.944 -175.2693 61.0205 -61.6565 -178.1428 -175.7357 61.5873 -54.899 -57.6975 179.6255 63.1392 -55.2757 66.5351 -177.5598 66.5268 -171.6624 -55.7573 -177.565 -55.7541 60.1509 55.2977 177.0994 -66.5102 177.0974 -61.1009 55.2895 -66.5159 55.2858 171.6762 -176.905 -55.8391 61.855 -55.1015 65.9644 -176.3415 63.834 -175.1001 -57.406 176.8804 -62.4032 55.8926 55.0705 175.7869 -65.9172 -62.4981 58.2182 176.5141 -176.9079 -55.8481 61.8473 -55.0943 65.9655 -176.3391 63.8322 -175.108 -57.4127 176.8796 -62.393 55.8899 55.0638 175.7912 -65.9259 -62.4913 58.2361 176.519 54.8172 176.4967 -66.5041 -66.9136 54.7659 171.765 176.7755 -61.545 55.4541 -54.7613 66.5669 -176.4301 -177.4694 -56.1412 60.8618 66.8647 -171.8071 -54.8041 54.8105 176.5 -66.5064 -66.9163 54.7733 171.7669 176.7742 -61.5363 55.4574 -54.7595 66.5692 -176.4253 -177.472 -56.1433 60.8622 66.8651 -171.8062 -54.8007 -54.3934 -176.1619 66.8464 -176.0643 62.1673 -54.8245 66.9221 -54.8464 -171.8381 54.3698 176.1307 -66.8673 -66.9452 54.8158 171.8178 176.0642 -62.1749 54.8271 -54.3856 -176.1536 66.8481 -176.0772 62.1548 -54.8435 66.9301 -54.8379 -171.8363 54.3599 176.1291 -66.8692 -66.958 54.8112 171.8129 176.0456 -62.1852 54.8165 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 360 360 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 60 60 60 1.00e+00 60 T NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 21736 NPrTT= 106606 LenC2= 16441 LenP2D= 49791. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 1.20D-03 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 360 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00285 0.00403 0.00406 0.00518 0.00568 0.00569 0.00579 0.00593 0.00633 0.00657 0.00681 0.00688 0.00877 0.00939 0.00970 0.01852 0.01885 0.01912 0.01914 0.02010 0.02014 0.02341 0.02438 0.03474 0.03697 0.03729 0.03729 0.03770 0.03917 0.03942 0.03983 0.04038 0.04148 0.04205 0.04234 0.04302 0.04463 0.04663 0.04800 0.04823 0.04825 0.04847 0.04859 0.04867 0.04879 0.04889 0.04903 0.04917 0.05262 0.05389 0.05519 0.05544 0.05563 0.05592 0.05639 0.05656 0.05687 0.05737 0.06053 0.06067 0.06089 0.06542 0.06606 0.06991 0.08008 0.08086 0.08088 0.08118 0.08138 0.08140 0.08149 0.08162 0.08171 0.08183 0.08194 0.08208 0.08217 0.08257 0.08435 0.08487 0.08551 0.08576 0.08664 0.09008 0.09258 0.09266 0.11882 0.11886 0.12023 0.12049 0.12098 0.12134 0.12150 0.12776 0.12841 0.13413 0.13875 0.14016 0.15807 0.15955 0.16101 0.16429 0.17190 0.17593 0.18015 0.19776 0.21064 0.21252 0.21747 0.21916 0.23191 0.24472 0.27256 0.27263 0.27863 0.27943 0.27957 0.28120 0.28271 0.28285 0.28857 0.29063 0.29085 0.29244 0.29526 0.29546 0.29587 0.29630 0.29661 0.29664 0.29960 0.31288 0.33469 0.33740 0.33784 0.33792 0.33857 0.33876 0.33881 0.33891 0.33907 0.33931 0.33947 0.33948 0.33955 0.33985 0.34004 0.34005 0.34016 0.34018 0.34021 0.34023 0.34031 0.34061 0.34067 0.34112 0.34113 0.34123 0.34138 0.34146 0.34147 0.34152 0.34153 0.34181 0.34194 0.34207 0.34217 0.35014 0.36766 0.37499 0.37644 0.38936 0.44212 0.44336 RFO step: Lambda=-7.70430667D-08. 1 2 3 0.00187384 0.00000179 0.00000000 0.00000101 0.00000004 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 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 2.79806 2.80433 1.94982 2.79806 2.80434 1.94982 2.92688 2.92796 2.91977 2.10822 2.92691 2.92795 2.91977 2.10821 2.91978 2.10084 2.08861 2.92412 2.09532 2.09987 2.10085 2.08862 2.09532 2.09988 2.09337 2.12045 2.09337 2.12045 2.92335 2.92789 2.12505 2.92334 2.92789 2.12504 2.92232 2.09594 2.09825 2.92441 2.09201 2.09493 2.92233 2.09594 2.09825 2.92442 2.09202 2.09492 2.92436 2.09251 2.09738 2.92375 2.09824 2.09250 2.92437 2.09251 2.09737 2.92376 2.09824 2.09251 2.09293 2.09727 2.09293 2.09726 2.02957 1.92216 1.92581 2.02950 1.92215 1.92583 1.92350 1.95924 1.87934 1.94053 1.87503 1.88270 1.92355 1.95920 1.87933 1.94050 1.87506 1.88272 1.94949 1.89310 1.90984 1.90935 1.94019 1.85909 1.95422 1.92116 1.89891 1.91852 1.90604 1.86253 1.94951 1.89307 1.90983 1.90936 1.94020 1.85909 1.95429 1.92113 1.89894 1.91852 1.90598 1.86252 1.94544 1.89657 1.95787 1.89721 1.90402 1.85987 1.94549 1.89655 1.95786 1.89720 1.90402 1.85987 1.90402 1.94382 1.94078 1.92018 1.87919 1.87471 1.90404 1.94381 1.94077 1.92015 1.87915 1.87475 1.95428 1.88655 1.91380 1.91852 1.92055 1.86784 1.94720 1.92565 1.88124 1.91650 1.92353 1.86779 1.95426 1.88657 1.91380 1.91853 1.92055 1.86783 1.94724 1.92565 1.88121 1.91651 1.92350 1.86780 1.94105 1.91782 1.90919 1.92543 1.90497 1.86366 1.94382 1.91034 1.91687 1.90445 1.92475 1.86170 1.94105 1.91783 1.90919 1.92544 1.90495 1.86368 1.94382 1.91036 1.91685 1.90445 1.92476 1.86169 1.93736 1.92363 1.90499 1.92549 1.90441 1.86640 1.93732 1.92364 1.90498 1.92550 1.90442 1.86641 3.12040 -1.07242 0.97935 0.91360 3.00397 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0.00025 0.00014 0.00017 0.00016 0.00006 0.00009 0.00040 0.00030 0.00033 -0.00027 -0.00027 -0.00031 -0.00023 -0.00023 -0.00028 -0.00045 -0.00045 -0.00049 0.00023 0.00013 0.00016 0.00015 0.00004 0.00007 0.00038 0.00027 0.00030 -0.00023 -0.00022 -0.00027 -0.00020 -0.00020 -0.00024 -0.00041 -0.00041 -0.00045 0.00003 0.00006 0.00006 0.00016 0.00020 0.00020 0.00006 0.00009 0.00009 0.00021 0.00022 0.00027 0.00023 0.00025 0.00029 0.00021 0.00023 0.00027 0.00002 0.00005 0.00005 0.00015 0.00018 0.00018 0.00004 0.00007 0.00007 0.00018 0.00019 0.00024 0.00021 0.00022 0.00026 0.00018 0.00019 0.00023 -0.00017 -0.00017 -0.00018 -0.00019 -0.00019 -0.00020 -0.00022 -0.00022 -0.00022 -0.00001 0.00000 0.00001 -0.00006 -0.00006 -0.00005 -0.00016 -0.00015 -0.00014 -0.00015 -0.00015 -0.00015 -0.00017 -0.00016 -0.00017 -0.00019 -0.00019 -0.00019 0.00000 -0.00001 0.00000 -0.00005 -0.00005 -0.00005 -0.00014 -0.00015 -0.00014 2.79821 2.80459 1.94990 2.79820 2.80460 1.94990 2.92675 2.92803 2.91980 2.10824 2.92677 2.92803 2.91980 2.10823 2.91977 2.10088 2.08864 2.92417 2.09531 2.09990 2.10088 2.08864 2.09532 2.09990 2.09342 2.12044 2.09341 2.12044 2.92331 2.92782 2.12507 2.92331 2.92782 2.12506 2.92235 2.09596 2.09825 2.92443 2.09203 2.09493 2.92236 2.09597 2.09825 2.92445 2.09203 2.09493 2.92441 2.09252 2.09739 2.92374 2.09823 2.09253 2.92441 2.09252 2.09739 2.92376 2.09823 2.09253 2.09294 2.09728 2.09294 2.09728 2.02934 1.92210 1.92568 2.02927 1.92210 1.92570 1.92348 1.95927 1.87941 1.94049 1.87501 1.88269 1.92353 1.95923 1.87940 1.94047 1.87503 1.88270 1.94953 1.89310 1.90994 1.90938 1.94010 1.85900 1.95420 1.92120 1.89886 1.91859 1.90598 1.86256 1.94955 1.89307 1.90993 1.90940 1.94011 1.85901 1.95426 1.92117 1.89889 1.91858 1.90593 1.86255 1.94541 1.89644 1.95789 1.89719 1.90411 1.85996 1.94545 1.89640 1.95789 1.89719 1.90411 1.85996 1.90399 1.94370 1.94062 1.92029 1.87926 1.87482 1.90402 1.94370 1.94062 1.92026 1.87923 1.87486 1.95425 1.88648 1.91379 1.91849 1.92063 1.86790 1.94733 1.92557 1.88117 1.91647 1.92354 1.86782 1.95423 1.88650 1.91379 1.91850 1.92063 1.86790 1.94736 1.92558 1.88114 1.91649 1.92351 1.86783 1.94102 1.91783 1.90917 1.92546 1.90497 1.86367 1.94378 1.91041 1.91676 1.90446 1.92479 1.86176 1.94103 1.91783 1.90916 1.92547 1.90495 1.86369 1.94377 1.91042 1.91674 1.90445 1.92480 1.86175 1.93737 1.92362 1.90498 1.92549 1.90441 1.86641 1.93733 1.92364 1.90497 1.92549 1.90442 1.86642 3.11879 -1.07416 0.97764 0.91242 3.00266 -1.22873 -2.90150 1.25878 -0.83149 -0.69692 -2.81983 1.37309 3.11939 -1.07357 0.97821 0.91304 3.00327 -1.22814 -2.90085 1.25945 -0.83087 -0.69630 -2.81919 1.37368 0.96494 -1.14080 3.12091 3.13819 1.03245 -0.98902 -1.07528 3.10217 1.08070 -0.95283 -3.09252 1.15545 -3.13684 1.00665 -1.02856 1.09012 -1.04958 -3.08479 1.13360 -0.95619 -2.97789 -2.98577 1.20762 -0.81407 -0.93419 -3.02398 1.23750 0.96475 -1.14100 3.12074 3.13798 1.03223 -0.98922 -1.07551 3.10194 1.08049 -0.95267 -3.09238 1.15560 -3.13664 1.00683 -1.02837 1.09030 -1.04941 -3.08462 1.13388 -0.95589 -2.97758 -2.98548 1.20794 -0.81376 -0.93388 -3.02365 1.23784 -0.98671 1.10948 -3.12554 1.10950 -3.07749 -1.02932 -3.12554 -1.02935 1.01882 0.96251 3.10369 -1.14167 3.10369 -1.03831 0.99951 -1.14163 0.99955 3.03737 -3.11078 -0.99515 1.03531 -0.97374 1.14189 -3.11083 1.06442 -3.10314 -1.07267 3.08691 -1.06093 0.97282 0.97350 3.10884 -1.14059 -1.06743 1.06791 3.10166 -3.11081 -0.99517 1.03530 -0.97377 1.14187 -3.11085 1.06440 -3.10315 -1.07267 3.08693 -1.06087 0.97288 0.97351 3.10890 -1.14054 -1.06739 1.06800 3.10174 0.97318 3.11027 -1.13229 -1.12387 1.01322 3.05384 3.10637 -1.03973 1.00089 -0.97804 1.12937 -3.11540 -3.11860 -1.01119 1.02722 1.11120 -3.06457 -1.02616 0.97327 3.11037 -1.13217 -1.12380 1.01331 3.05395 3.10644 -1.03964 1.00100 -0.97805 1.12937 -3.11541 -3.11865 -1.01123 1.02718 1.11116 -3.06462 -1.02620 -0.95494 -3.09358 1.14478 -3.08761 1.05694 -0.98789 1.15300 -0.98564 -3.03047 0.96020 3.09776 -1.13985 -1.15069 0.98686 3.03244 3.09293 -1.05270 0.99287 -0.95500 -3.09362 1.14471 -3.08768 1.05688 -0.98798 1.15292 -0.98571 -3.03056 0.96021 3.09776 -1.13982 -1.15071 0.98685 3.03245 3.09292 -1.05272 0.99289 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000080 0.000009 0.009137 0.001873 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.809536e-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 R60 R61 R62 1 1 1 2 2 2 3 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 22 22 9 11 39 10 12 40 5 6 9 23 7 8 10 24 7 25 26 8 27 28 29 30 31 32 33 34 35 36 13 14 37 15 16 38 17 41 42 18 43 44 19 45 46 20 47 48 21 49 50 21 51 52 22 53 54 22 55 56 57 58 59 60 1.4807 1.484 1.0318 1.4807 1.484 1.0318 1.5488 1.5494 1.5451 1.1156 1.5489 1.5494 1.5451 1.1156 1.5451 1.1117 1.1052 1.5474 1.1088 1.1112 1.1117 1.1052 1.1088 1.1112 1.1078 1.1221 1.1078 1.1221 1.547 1.5494 1.1245 1.547 1.5494 1.1245 1.5464 1.1091 1.1103 1.5475 1.107 1.1086 1.5464 1.1091 1.1103 1.5475 1.107 1.1086 1.5475 1.1073 1.1099 1.5472 1.1103 1.1073 1.5475 1.1073 1.1099 1.5472 1.1103 1.1073 1.1075 1.1098 1.1075 1.1098 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 9 9 11 10 10 12 5 5 5 6 6 9 7 7 7 8 8 10 3 3 3 7 7 25 3 3 3 8 8 27 4 4 4 5 5 29 4 4 4 6 6 31 1 1 1 3 3 33 2 2 2 4 4 35 1 1 1 13 13 14 2 2 2 15 15 16 11 11 11 17 17 41 11 11 11 18 18 43 12 12 12 19 19 45 12 12 12 20 20 47 13 13 13 21 21 49 14 14 14 21 21 51 15 15 15 22 22 53 16 16 16 22 22 55 17 17 17 18 18 57 19 19 19 20 20 59 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 11 39 39 12 40 40 6 9 23 9 23 23 8 10 24 10 24 24 7 25 26 25 26 26 8 27 28 27 28 28 5 29 30 29 30 30 6 31 32 31 32 32 3 33 34 33 34 34 4 35 36 35 36 36 13 14 37 14 37 37 15 16 38 16 38 38 17 41 42 41 42 42 18 43 44 43 44 44 19 45 46 45 46 46 20 47 48 47 48 48 21 49 50 49 50 50 21 51 52 51 52 52 22 53 54 53 54 54 22 55 56 55 56 56 18 57 58 57 58 58 20 59 60 59 60 60 116.2856 110.1319 110.3409 116.282 110.1311 110.3417 110.2087 112.2563 107.6782 111.184 107.4315 107.871 110.2113 112.2536 107.6779 111.1822 107.4328 107.8722 111.6978 108.4667 109.4258 109.3979 111.1646 106.518 111.9688 110.0746 108.7993 109.9233 109.2079 106.7154 111.6989 108.4647 109.4252 109.3985 111.1652 106.5182 111.9726 110.0725 108.8011 109.9233 109.2049 106.7147 111.4657 108.6654 112.1777 108.7024 109.0924 106.563 111.4681 108.6642 112.1774 108.7015 109.0925 106.5628 109.0922 111.3724 111.1983 110.018 107.6695 107.4127 109.0933 111.3721 111.1982 110.0166 107.6675 107.4153 111.9721 108.0915 109.6527 109.9233 110.0393 107.0192 111.5662 110.3318 107.787 109.8072 110.2103 107.0167 111.9709 108.0924 109.6525 109.9238 110.0395 107.019 111.5685 110.3317 107.7853 109.8081 110.2083 107.0171 111.2138 109.8828 109.3887 110.3191 109.147 106.78 111.373 109.4543 109.8288 109.1172 110.2802 106.6675 111.2139 109.8834 109.3883 110.3196 109.1454 106.781 111.3727 109.4556 109.8275 109.1169 110.2809 106.6672 111.0027 110.2156 109.1478 110.3225 109.1145 106.9366 111.0002 110.2167 109.1474 110.3229 109.1151 106.9376 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 39 39 39 9 9 9 39 39 39 12 12 12 40 40 40 10 10 10 40 40 40 6 6 6 9 9 9 23 23 23 5 5 5 9 9 9 23 23 23 5 5 5 6 6 6 23 23 23 8 8 8 10 10 10 24 24 24 7 7 7 10 10 10 24 24 24 7 7 7 8 8 8 24 24 24 3 3 3 25 25 25 26 26 26 3 3 3 27 27 27 28 28 28 1 1 1 14 14 14 37 37 37 1 1 1 13 13 13 37 37 37 2 2 2 16 16 16 38 38 38 2 2 2 15 15 15 38 38 38 11 11 11 41 41 41 42 42 42 11 11 11 43 43 43 44 44 44 12 12 12 45 45 45 46 46 46 12 12 12 47 47 47 48 48 48 13 13 13 49 49 49 50 50 50 14 14 14 51 51 51 52 52 52 15 15 15 53 53 53 54 54 54 16 16 16 55 55 55 56 56 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 9 9 9 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 12 12 12 12 12 12 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 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 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 3 33 34 3 33 34 13 14 37 13 14 37 4 35 36 4 35 36 15 16 38 15 16 38 7 25 26 7 25 26 7 25 26 8 27 28 8 27 28 8 27 28 1 33 34 1 33 34 1 33 34 5 29 30 5 29 30 5 29 30 6 31 32 6 31 32 6 31 32 2 35 36 2 35 36 2 35 36 4 29 30 4 29 30 4 29 30 4 31 32 4 31 32 4 31 32 17 41 42 17 41 42 17 41 42 18 43 44 18 43 44 18 43 44 19 45 46 19 45 46 19 45 46 20 47 48 20 47 48 20 47 48 21 49 50 21 49 50 21 49 50 21 51 52 21 51 52 21 51 52 22 53 54 22 53 54 22 53 54 22 55 56 22 55 56 22 55 56 18 57 58 18 57 58 18 57 58 17 57 58 17 57 58 17 57 58 20 59 60 20 59 60 20 59 60 19 59 60 19 59 60 19 59 178.7855 -61.4449 56.1125 52.3454 172.1149 -70.3276 -166.2344 72.1347 -47.6308 -39.8988 -161.5297 78.7048 178.8069 -61.4241 56.1323 52.3693 172.1384 -70.3053 -166.2035 72.1667 -47.6018 -39.8713 -161.5011 78.7304 55.2877 -65.3587 178.8168 179.8086 59.1623 -56.6622 -61.6075 177.7462 61.9217 -54.5923 -177.1827 66.2095 -179.7272 57.6824 -58.9254 62.4562 -60.1342 -176.742 64.9907 -54.757 -170.5839 -171.0295 69.2228 -46.6042 -53.4795 -173.2272 70.9458 55.2758 -65.3707 178.8061 179.7943 59.1478 -56.6754 -61.6221 177.7314 61.9081 -54.582 -177.1735 66.2196 -179.714 57.6945 -58.9124 62.4683 -60.1232 -176.7301 65.0072 -54.7399 -170.5662 -171.0131 69.2399 -46.5864 -53.4618 -173.2089 70.9648 -56.5332 63.5667 -179.074 63.5681 -176.3319 -58.9726 -179.0735 -58.9735 58.3858 55.1461 177.8225 -65.4211 177.8225 -59.5012 57.2552 -65.4185 57.2578 174.0142 -178.2491 -57.0263 59.3092 -55.8006 65.4222 -178.2423 60.9637 -177.8135 -61.4781 176.8822 -60.7719 55.7562 55.7909 178.1368 -65.3351 -61.1337 61.2121 177.7403 -178.2496 -57.0263 59.3094 -55.8016 65.4216 -178.2426 60.9639 -177.8129 -61.4772 176.881 -60.7704 55.7572 55.7894 178.138 -65.3344 -61.1336 61.215 177.7426 55.7573 178.2015 -64.8793 -64.4023 58.0419 174.9611 177.9786 -59.5772 57.342 -56.0495 64.6953 -178.5146 -178.6963 -57.9514 58.8387 63.6551 -175.6001 -58.81 55.7631 178.2083 -64.8712 -64.3972 58.0481 174.9685 177.9835 -59.5713 57.3492 -56.0482 64.697 -178.5131 -178.6971 -57.9518 58.838 63.6544 -175.6003 -58.8105 -54.7041 -177.2391 65.601 -176.8959 60.5691 -56.5908 66.0747 -56.4603 -173.6202 55.016 177.489 -65.309 -65.9264 56.5466 173.7486 177.2207 -60.3063 56.8958 -54.7087 -177.2432 65.5953 -176.9016 60.5639 -56.5976 66.0686 -56.4659 -173.6274 55.016 177.4889 -65.3072 -65.9278 56.5452 173.749 177.2194 -60.3076 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.2273999999999 AuxInfo=1/0/N:21,22,17,18,19,20,13,14,15,16,5,6,7,8,9,10,3,4,11,12,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12,13,14)(15,16)(17,18)(19,20)(21,22)/rA:60NNCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s1s3;s2s4;s1;s2;s11;s11;s12;s12;s13;s14;s15;s16;s17s18;s19s20;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s1;s2;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7893489 0.0659780 0.0646384 -9.89475 -9.87939 -9.87938 -9.87846 -9.87845 -9.87754 -9.87754 -9.87560 -9.87557 -9.87517 -9.87507 -9.87506 -9.87506 -9.87012 -9.87010 -9.86022 -9.86012 -0.82770 -0.82713 -0.75252 -0.74175 -0.73488 -0.68934 -0.66566 -0.66498 -0.65854 -0.65304 -0.63969 -0.59688 -0.55919 -0.54373 -0.53983 -0.53550 -0.52540 -0.51893 -0.50409 -0.48743 -0.48520 -0.48425 -0.43576 -0.42821 -0.41494 -0.40943 -0.40505 -0.39580 -0.39541 -0.39334 -0.39020 -0.38073 -0.38006 -0.37687 -0.37634 -0.36189 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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 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 58 H 1S 2S 59 H 1S 2S 60 H 1S 2S 1 0.0003 -1.4668 -0.0032 1.4668 -131.7527 -139.7007 -134.4561 -0.0103 4.3366 -0.0110 3.5505 -4.3976 0.8471 -0.0103 4.3366 -0.0110 -0.0018 6.2768 0.0093 0.0201 -7.7392 -0.0009 -0.0089 -1.2648 0.0168 -2.5969 -20506.6064 -1321.9009 -857.6527 -0.1922 97.6916 -0.0511 0.0094 39.1441 -0.0244 -3652.0016 -3564.1181 -364.8869 -0.0256 11.0984 -0.0414 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.2273999999999 AuxInfo=1/0/N:21,22,17,18,19,20,13,14,15,16,5,6,7,8,9,10,3,4,11,12,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12,13,14)(15,16)(17,18)(19,20)(21,22)/rA:60NNCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s1s3;s2s4;s1;s2;s11;s11;s12;s12;s13;s14;s15;s16;s17s18;s19s20;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s1;s2;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7590843 0.0629991 0.0615446 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= 273 273 273 273 273 MxSgAt= 60 MxSgA2= 60. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 60 60 60 1.00e+00 60 T SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 60 60 60 1.00e+00 60 T SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 60 60 60 1.00e+00 60 T SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 60 60 60 1.00e+00 60 T SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 60 60 60 1.00e+00 60 T SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 60 60 60 1.00e+00 60 T SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 60 60 60 1.00e+00 60 T 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= 21736 NPrTT= 106606 LenC2= 16181 LenP2D= 49049. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 1.36D-03 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 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= 275 275 275 275 275 MxSgAt= 60 MxSgA2= 60. 1 Closed 1 0 1 -892.565270775997 -892.727181456343 -0.161910680345 -893.158620618225 -0.431439161882 -893.159594114548 -0.000973496323 -893.162270775327 -0.002676660779 -893.162352131907 -0.000081356580 -893.162364805349 -0.000012673443 -893.162580719069 -0.000215913720 -893.162581514655 -0.000000795586 -893.162581511510 0.000000003145 -893.162581554694 -0.000000043184 -893.162581555586 -0.000000000892 -893.162581555667 -0.000000000081 -893.162581555664 0.000000000003 -893.162581556 14 8.896741385460e+02 -5.706059555457e+03 2.107184313447e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=979471496. IVT= 285662 IEndB= 285662 NGot= 4160749568 MDV= 3194376961 LenX= 3194376961 LenY= 3194288904 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= 43956 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.18859144e-04 -5.77083930e-01 -1.26292770e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000798093 0.006492149 -0.003464882 -0.000850869 0.006551429 0.003410171 0.001991589 0.001490304 -0.010016965 -0.002019249 0.001388910 0.009918708 -0.003821731 0.001748197 0.006193806 -0.000385292 -0.000738319 0.003678656 0.003823369 0.001903398 -0.006170053 0.000282968 -0.000761333 -0.003694928 -0.014367656 -0.003845897 0.004523199 0.014453492 -0.003950467 -0.004368645 -0.000045350 0.016242141 0.002281751 -0.000027124 0.016249154 -0.002291424 0.002607752 0.001878623 -0.001331590 0.005845411 0.000223536 -0.004118368 -0.002524867 0.001845012 0.001352410 -0.005819244 0.000225472 0.004149037 0.002452834 0.001463507 0.002939064 0.001760508 0.000743529 -0.002990048 -0.002588906 0.001436035 -0.002864707 -0.001697189 0.000776808 0.002918014 0.004427204 0.000656707 -0.001271344 -0.004414451 0.000674620 0.001263350 -0.000952615 0.000563215 0.009268041 0.000962477 0.000606912 -0.009245695 0.003043162 -0.000789644 -0.007895243 0.006959189 0.002944861 0.000965584 0.004707509 -0.006531063 0.002361899 0.002160228 0.000681090 -0.008060421 -0.003040448 -0.000826757 0.007884346 -0.006937867 0.002903940 -0.000929511 -0.004673158 -0.006454726 -0.002357752 -0.002146970 0.000640425 0.008072678 0.001791474 0.002659406 -0.006202867 0.005247874 -0.015558355 0.000871231 -0.001785700 0.002633933 0.006147361 -0.005244886 -0.015546595 -0.000937848 0.007994044 -0.013313968 -0.002207059 -0.007978801 -0.013311488 0.002147366 -0.002703053 0.002094469 0.010943056 0.002711051 0.002142103 -0.010899235 -0.005156927 0.005478936 -0.001290892 -0.002887282 -0.003939080 0.007254740 -0.006174015 -0.004573242 -0.003006963 -0.004783703 0.004542492 0.003466082 0.005187288 0.005502199 0.001305313 0.002901917 -0.003909610 -0.007255895 0.006136937 -0.004564429 0.002976569 0.004767715 0.004536846 -0.003435497 0.004198417 0.003337452 0.005598082 0.003815093 -0.007275157 0.000428481 0.003912335 -0.007465900 -0.000583497 0.001026214 0.001782833 -0.007344083 -0.004171183 0.003367172 -0.005592914 -0.003803285 -0.007258698 -0.000457850 -0.003937594 -0.007531721 0.000559335 -0.001050235 0.001778837 0.007404787 0.007717414 0.001328152 -0.001805036 -0.002638964 0.007675305 -0.000316334 -0.007673899 0.001322753 0.001774358 0.002618955 0.007633586 0.000350072 0.016249154 0.005327725 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -893.180044674190 -893.180068138179 -0.000023463989 -893.180068028864 0.000000109315 -893.180068243982 -0.000000215118 -893.180068246825 -0.000000002844 -893.180068247722 -0.000000000897 -893.180068247756 -0.000000000034 -893.180068248 7 8.881863795653e+02 -5.641970533098e+03 2.076013242894e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=979471496. IVT= 285662 IEndB= 285662 NGot= 4160749568 MDV= 3194376961 LenX= 3194376961 LenY= 3194288904 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= 43956 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -13.965282 -13.965279 -9.913065 -9.913064 -9.903640 -9.903636 -9.888009 -9.888005 -9.884837 -9.884834 -9.882783 -9.882777 -9.882674 -9.882673 -9.882402 -9.882400 -9.882336 -9.882253 -9.876680 -9.876679 -9.869775 -9.869693 -0.812233 -0.811571 -0.746762 -0.734413 -0.727899 -0.685319 -0.659417 -0.658723 -0.654161 -0.649875 -0.636962 -0.594104 -0.558526 -0.540464 -0.537047 -0.535279 -0.521610 -0.515951 -0.500721 -0.486059 -0.483146 -0.481684 -0.430019 -0.422764 -0.410407 -0.404409 -0.400524 -0.391932 -0.390948 -0.389208 -0.386217 -0.377203 -0.376452 -0.373924 -0.373243 -0.359116 -0.346352 -0.337763 -0.335706 -0.328262 -0.322764 -0.321474 -0.315722 -0.311042 -0.309396 -0.301195 -0.298227 -0.290774 -0.288827 -0.288320 -0.286979 -0.284085 -0.274671 -0.267814 -0.267669 -0.261422 -0.260234 -0.255464 -0.249790 -0.248765 -0.240770 -0.240415 -0.157257 -0.155781 0.073182 0.078827 0.090167 0.090879 0.096450 0.100031 0.105126 0.107750 0.108561 0.111638 0.115697 0.116609 0.118610 0.120170 0.122294 0.128240 0.129091 0.138264 0.141513 0.148192 0.148804 0.149867 0.153804 0.160550 0.165958 0.167150 0.170949 0.171540 0.177384 0.184072 0.187722 0.191205 0.192931 0.193650 0.193747 0.198479 0.199286 0.202081 0.202596 0.205945 0.207388 0.211088 0.212442 0.215461 0.216617 0.217905 0.219578 0.227013 0.227645 0.230607 0.231028 0.238812 0.240890 0.245276 0.246465 0.255514 0.259981 0.261140 0.267164 0.271785 0.281512 0.288889 0.294704 0.303957 0.304023 0.308952 0.310078 0.320026 0.321803 0.325680 0.328550 0.333216 0.341091 0.341788 0.354065 0.356519 0.358298 0.361351 0.363570 0.371546 0.373994 0.378769 0.382253 0.391682 0.394051 0.397242 0.403133 0.406959 0.415937 0.434413 0.439507 0.442508 0.453261 0.454377 0.469995 0.474624 0.475017 0.477263 0.482793 0.486990 0.490683 0.497846 0.513940 0.516755 0.517406 0.524418 0.527735 0.543343 0.550185 0.560865 0.561111 0.568504 0.603440 0.645784 0.664379 0.678836 0.686196 0.702043 0.703529 0.722941 0.733567 0.756105 0.766643 0.797739 0.826477 0.834111 0.836228 0.847563 0.848950 0.853517 0.893562 0.904224 0.916577 0.947108 0.957435 0.957955 0.964817 0.970884 0.973296 0.973333 0.983333 0.998236 1.001131 1.012737 1.031587 1.033611 1.048783 1.061593 1.070371 1.071989 1.075489 1.087109 1.089699 1.101631 1.104623 1.117864 1.119160 1.129829 1.145207 1.150887 1.160234 1.162936 1.175700 1.179672 1.187826 1.192373 1.197942 1.210969 1.218757 1.225326 1.227899 1.240447 1.258705 1.266848 1.277143 1.289566 1.290225 1.344947 1.365421 1.424324 1.428226 1.456478 1.466740 1.477910 1.498599 1.519659 1.632290 1.656610 22.463283 22.481878 22.504228 22.573544 22.600408 22.608548 22.612481 22.614756 22.628264 22.651721 22.667748 22.673717 22.676084 22.683774 22.686203 22.700298 22.701584 22.708653 22.710249 22.728245 31.568000 31.574023 22.048154 22.048185 15.959959 15.959976 15.957873 15.958277 15.958231 15.958556 15.958508 15.958508 15.957229 15.957229 15.958670 15.958679 15.958367 15.958368 15.958221 15.956991 15.957339 15.957341 15.958271 15.956675 1.682026 1.693007 1.300938 1.343029 1.380744 1.432713 1.396836 1.397136 1.416888 1.448815 1.531912 1.515488 1.455187 1.342856 1.397290 1.341704 1.453904 1.445996 1.333362 1.093590 1.112698 1.074667 1.040879 1.074064 1.016891 1.102948 1.147610 1.212035 1.083475 1.044794 1.003215 1.023001 1.026361 0.997512 1.039071 1.077049 1.145440 1.160502 1.253707 1.196444 1.144698 1.181819 1.151665 1.360251 1.298198 1.314221 1.317462 1.228579 1.131563 1.139848 1.200785 1.137102 1.156085 1.203506 1.135092 1.263353 1.075444 1.349129 1.343679 1.339686 1.492257 1.350785 1.638575 1.644016 1.148009 1.205559 1.135795 1.150571 1.145993 1.041206 1.096942 1.045843 0.981089 0.999891 1.010737 1.038872 1.003064 1.026509 1.064030 1.093609 1.103756 1.152713 1.228827 1.084675 0.900596 1.052499 1.001252 1.485398 1.272119 1.152223 1.449253 1.256179 1.201883 1.297510 1.419028 1.166149 1.480373 1.358560 1.390672 1.386482 1.389715 1.325914 1.315234 1.442247 1.401861 1.269436 1.417670 1.248224 1.305443 1.414970 1.319822 1.181125 1.324505 1.174352 1.244933 1.449228 1.240300 1.503172 1.286759 1.186422 1.692410 1.516112 1.408221 1.633168 1.664618 1.168754 1.603488 1.285105 1.397592 1.379263 1.540453 1.499941 1.605944 1.591638 1.870017 1.963874 1.468154 1.537059 1.671724 1.464858 1.387734 1.491413 1.461673 1.521767 1.539729 1.490296 1.613827 1.682118 1.437916 1.763747 1.533023 1.829331 1.840267 1.677416 2.626141 2.091801 2.870059 2.261417 2.255603 2.451053 2.326097 2.478681 2.273572 2.360461 2.563977 2.291007 2.384136 2.529114 2.407900 2.528569 2.491000 2.326230 1.916267 2.230743 2.219152 2.116779 1.881197 1.969377 1.797786 2.179066 1.757055 1.466361 1.394136 1.721857 1.868464 2.013265 1.946744 2.227301 2.352384 2.420939 2.650913 2.878554 2.878756 2.931387 2.575048 2.764428 2.896621 2.749230 3.015853 3.034010 3.022756 3.085454 3.065347 3.043982 3.012792 3.064561 3.011350 3.051122 3.073167 3.042897 2.781992 2.944302 2.763048 2.852482 2.695947 2.846541 2.660875 2.693734 2.866252 2.620779 2.647019 2.642547 2.707936 2.680311 2.677733 2.691664 2.699577 2.657716 2.729529 2.707241 2.686990 2.661396 2.672653 2.668319 2.727769 2.820097 2.783379 2.773889 2.747317 2.691783 2.720856 2.657465 2.707669 3.020343 2.963015 2.993661 2.892327 2.936408 3.054849 2.985574 3.740043 3.623619 57.418290 57.420950 57.421580 57.413366 57.412506 57.413687 57.412401 57.413610 57.413413 57.400592 57.376350 57.363284 57.374086 57.390047 57.387409 57.386906 57.388857 57.373014 57.385133 57.388165 80.071203 80.071151 8.881863795653D+02 PT3790.400S Fri Jun 9 00:12:50 2017 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 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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 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S|58 H 1S|2S|59 H 1S|2S|60 H 1S|2S 1.15937 0.83091 0.82854 0.82044 0.94708 1.12925 0.96346 0.15282 0.36312 0.13833 1.15937 0.83091 0.82855 0.82043 0.94712 1.12868 0.96397 0.15287 0.36258 0.13884 1.17434 0.81409 0.72329 0.55523 0.85824 0.86435 0.88826 -0.02330 0.01536 0.12904 1.17434 0.81409 0.72329 0.55521 0.85824 0.86432 0.88829 -0.02326 0.01537 0.12904 1.17429 0.81419 0.72120 0.63705 0.86944 0.89151 0.89735 0.07138 0.17428 0.19184 1.17430 0.81417 0.72065 0.64349 0.86594 0.88545 0.90213 0.09578 0.15957 0.19952 1.17429 0.81419 0.72120 0.63705 0.86944 0.89166 0.89719 0.07138 0.17461 0.19154 1.17430 0.81417 0.72065 0.64349 0.86594 0.88535 0.90223 0.09579 0.15943 0.19968 1.17434 0.81415 0.72739 0.67430 0.86863 0.85020 0.90792 0.09101 0.13479 0.19556 1.17434 0.81415 0.72739 0.67428 0.86861 0.84992 0.90823 0.09102 0.13443 0.19596 1.17439 0.81414 0.73103 0.54016 0.79215 0.90324 0.88034 -0.04743 0.12992 0.05683 1.17439 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-0.000004274 0.000005698 -0.000004345 -0.000003434 0.000001617 0.000013275 -0.000000059 0.000008008 0.000002001 -0.000001477 0.000003339 0.000005346 0.000004460 0.000006003 0.000004486 0.000003822 0.000017353 -0.000005910 0.000002239 0.000010628 -0.000006266 -0.000006420 0.000017367 0.000005729 -0.000000740 0.000010256 0.000006122 -0.000018601 -0.000000383 0.000004314 0.000018808 -0.000000190 -0.000002888 -0.000003320 0.000001290 0.000019267 0.000001818 0.000001801 -0.000019170 -0.000003729 0.000004335 -0.000009706 -0.000002968 0.000000254 -0.000003246 -0.000001261 -0.000001979 0.000003471 -0.000004368 -0.000002305 0.000005888 0.000003841 0.000004605 0.000008926 0.000002642 -0.000000168 0.000002886 0.000002160 -0.000001222 -0.000003061 0.000004343 -0.000002339 -0.000006108 0.000002372 -0.000003043 0.000000111 -0.000001106 -0.000004291 0.000001384 0.000000804 0.000000441 0.000004795 -0.000004084 0.000000372 -0.000001669 -0.000002132 -0.000003159 -0.000000525 0.000001172 -0.000004491 -0.000001536 -0.000000740 0.000000238 -0.000004657 0.000003580 0.000000816 0.000001132 -0.000000762 0.000000480 0.000001965 -0.000002730 0.000004678 -0.000000964 0.000000704 0.000000428 -0.000002339 0.000002444 0.000004966 0.000000397 268.2273999999999 AuxInfo=1/0/N:21,22,17,18,19,20,13,14,15,16,5,6,7,8,9,10,3,4,11,12,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12,13,14)(15,16)(17,18)(19,20)(21,22)/rA:60NNCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s1s3;s2s4;s1;s2;s11;s11;s12;s12;s13;s14;s15;s16;s17s18;s19s20;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s1;s2;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000070880 EM64L-G09RevD.01 9-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 174 C1[X(C20H38N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 268.2273999999999 0 1 AuxInfo=1/0/N:21,22,17,18,19,20,13,14,15,16,5,6,7,8,9,10,3,4,11,12,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12,13,14)(15,16)(17,18)(19,20)(21,22)/rA:60NNCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s1s3;s2s4;s1;s2;s11;s11;s12;s12;s13;s14;s15;s16;s17s18;s19s20;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s1;s2;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29212.inp" -scrdir="/scratch/" chk=000070880-Freq.chk nprocshared=8 mem=31GB #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 000070880 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000120 0.000020 0.008100 0.002351 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.491619e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1784.5908554752 296 680 296 86 86 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 60 60 60 1.00e+00 60 T C20H38N2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.2273999999999 AuxInfo=1/0/N:21,22,17,18,19,20,13,14,15,16,5,6,7,8,9,10,3,4,11,12,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12,13,14)(15,16)(17,18)(19,20)(21,22)/rA:60NNCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s1s3;s2s4;s1;s2;s11;s11;s12;s12;s13;s14;s15;s16;s17s18;s19s20;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s1;s2;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7590843 0.0629991 0.0615446 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= 21736 NPrTT= 106606 LenC2= 16181 LenP2D= 49049. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 1.36D-03 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 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= 275 275 275 275 275 MxSgAt= 60 MxSgA2= 60. 1 Closed 1 0 1 -892.632472478461 -892.778131433359 -0.145658954898 -893.176511767273 -0.398380333914 -893.177156338401 -0.000644571129 -893.179979784880 -0.002823446478 -893.180061155130 -0.000081370250 -893.180074371047 -0.000013215918 -893.180068093300 0.000006277747 -893.180068856049 -0.000000762749 -893.180068851009 0.000000005040 -893.180068911015 -0.000000060006 -893.180068912250 -0.000000001235 -893.180068912391 -0.000000000141 -893.180068912404 -0.000000000013 -893.180068912 14 8.881863852524e+02 -5.641970534863e+03 2.076013225222e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=979472000. IVT= 286166 IEndB= 286166 NGot= 4160749568 MDV= 3194376457 LenX= 3194376457 LenY= 3194288400 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= 43956 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 60. Will process 61 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 4160748668 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=979203244. 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= 43956 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 183 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 180 vectors produced by pass 0 Test12= 1.81D-14 1.00D-09 XBig12= 1.95D+02 2.18D+00. AX will form 180 AO Fock derivatives at one time. 180 vectors produced by pass 1 Test12= 1.81D-14 1.00D-09 XBig12= 1.28D+01 4.08D-01. 180 vectors produced by pass 2 Test12= 1.81D-14 1.00D-09 XBig12= 3.84D-02 1.72D-02. 180 vectors produced by pass 3 Test12= 1.81D-14 1.00D-09 XBig12= 8.84D-06 2.01D-04. 67 vectors produced by pass 4 Test12= 1.81D-14 1.00D-09 XBig12= 3.41D-10 1.20D-06. 3 vectors produced by pass 5 Test12= 1.81D-14 1.00D-09 XBig12= 1.32D-14 9.15D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 790 with 183 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 226.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 284.611 0.003 197.414 2.071 0.011 196.280 352.421 0.006 335.724 2.979 0.005 338.678 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4381.900S Fri Jun 9 00:23:00 2017 -13.96528 -13.96528 -9.91307 -9.91306 -9.90364 -9.90364 -9.88801 -9.88801 -9.88484 -9.88483 -9.88278 -9.88278 -9.88267 -9.88267 -9.88240 -9.88240 -9.88234 -9.88225 -9.87668 -9.87668 -9.86977 -9.86969 -0.81223 -0.81157 -0.74676 -0.73441 -0.72790 -0.68532 -0.65942 -0.65872 -0.65416 -0.64988 -0.63696 -0.59410 -0.55853 -0.54046 -0.53705 -0.53528 -0.52161 -0.51595 -0.50072 -0.48606 -0.48315 -0.48168 -0.43002 -0.42276 -0.41041 -0.40441 -0.40052 -0.39193 -0.39095 -0.38921 -0.38622 -0.37720 -0.37645 -0.37392 -0.37324 -0.35912 -0.34635 -0.33776 -0.33571 -0.32826 -0.32276 -0.32147 -0.31572 -0.31104 -0.30940 -0.30119 -0.29823 -0.29077 -0.28883 -0.28832 -0.28698 -0.28408 -0.27467 -0.26781 -0.26767 -0.26142 -0.26023 -0.25546 -0.24979 -0.24876 -0.24077 -0.24042 -0.15726 -0.15578 0.07318 0.07883 0.09017 0.09088 0.09645 0.10003 0.10513 0.10775 0.10856 0.11164 0.11570 0.11661 0.11861 0.12017 0.12229 0.12824 0.12909 0.13826 0.14151 0.14819 0.14880 0.14987 0.15380 0.16055 0.16596 0.16715 0.17095 0.17154 0.17738 0.18407 0.18772 0.19120 0.19293 0.19365 0.19375 0.19848 0.19929 0.20208 0.20260 0.20594 0.20739 0.21109 0.21244 0.21546 0.21662 0.21790 0.21958 0.22701 0.22765 0.23061 0.23103 0.23881 0.24089 0.24528 0.24646 0.25551 0.25998 0.26114 0.26716 0.27178 0.28151 0.28889 0.29470 0.30396 0.30402 0.30895 0.31008 0.32003 0.32180 0.32568 0.32855 0.33322 0.34109 0.34179 0.35406 0.35652 0.35830 0.36135 0.36357 0.37155 0.37399 0.37877 0.38225 0.39168 0.39405 0.39724 0.40313 0.40696 0.41594 0.43441 0.43951 0.44251 0.45326 0.45438 0.47000 0.47462 0.47502 0.47726 0.48279 0.48699 0.49068 0.49785 0.51394 0.51675 0.51741 0.52442 0.52774 0.54334 0.55019 0.56086 0.56111 0.56850 0.60344 0.64578 0.66438 0.67884 0.68620 0.70204 0.70353 0.72294 0.73357 0.75611 0.76664 0.79774 0.82648 0.83411 0.83623 0.84756 0.84895 0.85352 0.89356 0.90422 0.91658 0.94711 0.95744 0.95795 0.96482 0.97088 0.97330 0.97333 0.98333 0.99824 1.00113 1.01274 1.03159 1.03361 1.04878 1.06159 1.07037 1.07199 1.07549 1.08711 1.08970 1.10163 1.10462 1.11786 1.11916 1.12983 1.14521 1.15089 1.16023 1.16294 1.17570 1.17967 1.18783 1.19237 1.19794 1.21097 1.21876 1.22533 1.22790 1.24045 1.25871 1.26685 1.27714 1.28957 1.29023 1.34495 1.36542 1.42432 1.42823 1.45648 1.46674 1.47791 1.49860 1.51966 1.63229 1.65661 22.46328 22.48188 22.50423 22.57354 22.60041 22.60855 22.61248 22.61476 22.62826 22.65172 22.66775 22.67372 22.67608 22.68377 22.68620 22.70030 22.70158 22.70865 22.71025 22.72824 31.56800 31.57402 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.333322 -0.333326 0.001105 0.001080 -0.442551 -0.461015 -0.442541 -0.461043 -0.438275 -0.438325 0.025223 0.025247 -0.460195 -0.419250 -0.460227 -0.419232 -0.394954 -0.396481 -0.394945 -0.396479 -0.385037 -0.385032 0.175221 0.175252 0.177338 0.232183 0.193642 0.190832 0.177328 0.232181 0.193645 0.190831 0.199913 0.182051 0.199914 0.182077 0.166205 0.166202 0.232571 0.232577 0.210051 0.179806 0.199065 0.206143 0.210048 0.179812 0.199047 0.206144 0.197092 0.191133 0.189204 0.196687 0.197094 0.191130 0.189209 0.196688 0.195110 0.190519 0.195112 0.190517 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 N N C C C C C C C C C C C C C C C C C C C C -0.100751 -0.100749 0.176327 0.176332 -0.033030 -0.076542 -0.033031 -0.076567 -0.056311 -0.056334 0.191428 0.191448 -0.070338 -0.014042 -0.070368 -0.014041 -0.006729 -0.010591 -0.006720 -0.010582 0.000593 0.000597 0.00000 -2.02947388e-04 4.95362305e-01 -5.90719723e-04 2.84610727e+02 3.39198938e-03 1.97413570e+02 2.07148759e+00 1.13185544e-02 1.96279766e+02 -1.2647 -0.0012 -0.0011 0.0014 6.2624 13.5569 23.8381 28.2864 36.5196 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.7989 25.1540 36.5152 43.3722 51.3328 53.5914 97.2057 102.9925 124.0807 132.1027 164.2799 171.0137 215.8819 226.9301 230.0287 233.0162 233.5293 249.9063 288.9022 330.2721 330.9482 358.9634 363.3045 390.4506 413.7144 433.5567 433.8062 444.2554 446.0261 453.4080 472.6699 480.9882 496.5550 561.2370 574.1333 603.6006 680.1741 683.5025 767.0446 782.0551 784.1192 785.4812 791.5790 792.4748 835.7371 844.8209 845.9298 879.7536 881.3609 882.1824 892.9100 892.9379 907.6918 919.6837 919.8663 942.9084 952.3717 965.9798 977.0343 983.7174 1022.1024 1039.7621 1043.3724 1050.6821 1050.7721 1054.0350 1056.8554 1057.3560 1071.0873 1079.0851 1079.1094 1107.6383 1107.7853 1112.6285 1112.8722 1134.9745 1141.7466 1144.4683 1147.8074 1150.3462 1159.6299 1172.6226 1195.9532 1202.0304 1214.8089 1226.3451 1241.5834 1241.9336 1244.6012 1251.5207 1253.1201 1258.3246 1258.3991 1263.0381 1276.8182 1287.6717 1303.1434 1303.9340 1306.6907 1307.4366 1310.9229 1310.9734 1328.4244 1328.6110 1334.9929 1335.0634 1339.5977 1340.5611 1341.6255 1341.7363 1344.7170 1345.0768 1351.5997 1356.3836 1360.7772 1365.8451 1373.8288 1373.9186 1459.6184 1459.7880 1460.5799 1461.9575 1464.5014 1464.5443 1466.1470 1466.2317 1469.2775 1469.3451 1470.3730 1473.0508 1473.1181 1473.7137 1480.4194 1480.7773 1484.2414 1484.8413 2807.4308 2807.5956 2829.7472 2830.4339 2911.9663 2914.6664 2949.0016 2950.3064 2955.5643 2958.6324 2958.6412 2960.1362 2964.4859 2964.5133 2966.8130 2966.8315 2969.1380 2969.1592 2977.5198 2977.5660 3001.8302 3001.9043 3010.3368 3017.1779 3017.2667 3020.3900 3026.7495 3026.8209 3028.2963 3028.3152 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