Gaussian 09 GINC-KIMIK2034 CBGUSER 000277409 EM64L-G09RevD.01 20-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 300.2261999999998 0 1 AuxInfo=1/0/N:9,11,10,12,13,15,14,16,17,18,19,20,24,23,5,6,7,8,21,22,3,4,1,2/E:(1,2,3,4,5,6,7,8)(9,10,11,12)(13,14)(15,16,17,18)(19,20)(21,22)(23,24)/rA:58OONNCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5;s5;s6s9;s6s10;s7;s7;s8s13;s8s14;s3s5;s3s6;s4s7;s4s8;s1s3;s2s4;s1s22;s2s21;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s23;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31424.inp" -scrdir="/scratch/" chk=000277409.chk nprocshared=4 mem=7GB #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 000277409 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 16 16 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 15.9949146 15.9949146 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 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 2 3 3 3 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 21 23 22 24 17 18 21 19 20 22 9 10 17 25 11 12 18 26 13 14 19 27 15 16 20 28 11 29 30 12 31 32 33 34 35 36 15 37 38 16 39 40 41 42 43 44 45 46 47 48 49 50 51 52 24 53 23 54 55 56 57 58 1.4661 1.4357 1.4662 1.4357 1.4982 1.5 1.4715 1.4982 1.5 1.4715 1.5401 1.5402 1.5482 1.1187 1.5426 1.5395 1.5469 1.121 1.5402 1.5401 1.5482 1.1186 1.5395 1.5426 1.5469 1.1209 1.535 1.105 1.1069 1.5385 1.1075 1.1047 1.1062 1.1061 1.1061 1.1059 1.5386 1.1047 1.1075 1.5351 1.105 1.1069 1.1061 1.1059 1.1061 1.1062 1.1136 1.1124 1.1132 1.1137 1.1125 1.1136 1.1137 1.1132 1.5434 1.1158 1.5434 1.1157 1.1047 1.1043 1.1043 1.1047 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 21 22 17 17 18 19 19 20 9 9 9 10 10 17 11 11 11 12 12 18 13 13 13 14 14 19 15 15 15 16 16 20 5 5 5 11 11 29 5 5 5 12 12 31 6 6 6 9 9 33 6 6 6 10 10 35 7 7 7 15 15 37 7 7 7 16 16 39 8 8 8 13 13 41 8 8 8 14 14 43 3 3 3 5 5 45 3 3 3 6 6 47 4 4 4 7 7 49 4 4 4 8 8 51 1 1 1 3 3 24 2 2 2 4 4 23 1 1 1 22 22 55 2 2 2 21 21 57 1 2 3 3 3 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 23 23 23 23 23 23 24 24 24 24 24 24 23 24 18 21 21 20 22 22 10 17 25 17 25 25 12 18 26 18 26 26 14 19 27 19 27 27 16 20 28 20 28 28 11 29 30 29 30 30 12 31 32 31 32 32 9 33 34 33 34 34 10 35 36 35 36 36 15 37 38 37 38 38 16 39 40 39 40 40 13 41 42 41 42 42 14 43 44 43 44 44 5 45 46 45 46 46 6 47 48 47 48 48 7 49 50 49 50 50 8 51 52 51 52 52 3 24 53 24 53 53 4 23 54 23 54 54 22 55 56 55 56 56 21 57 58 57 58 58 113.7026 113.7031 113.6514 112.9174 110.7966 113.6518 112.919 110.7994 110.0169 111.2481 107.8964 112.6683 108.0725 106.7222 111.1309 111.8459 107.3246 112.6222 107.6679 105.8759 110.015 112.6705 108.0719 111.2515 107.8954 106.7198 111.1344 112.6195 107.6674 111.8422 107.3252 105.8789 112.0973 110.1527 108.8287 110.0431 109.6549 105.8647 112.4129 109.1729 109.4976 109.5295 109.6879 106.3555 112.89 109.6093 109.1475 109.8305 109.361 105.7507 113.0103 109.3141 108.8239 109.394 109.6233 106.4629 112.4172 109.4953 109.172 109.6874 109.5281 106.3563 112.1021 110.1537 108.8249 110.0434 109.6517 105.8652 113.0143 109.3119 108.8233 109.393 109.6218 106.464 112.8937 109.1486 109.6058 109.3621 109.8276 105.7508 112.4367 107.4215 111.5515 108.7597 110.1054 106.3036 113.8772 111.5525 106.5398 109.3131 108.2615 106.983 112.439 111.5519 107.4232 110.1035 108.7607 106.3 113.8727 106.542 111.5539 108.2617 109.3147 106.9824 106.9986 108.4553 107.4816 111.8741 111.3067 110.5202 107.0016 108.4489 107.4819 111.8745 111.3091 110.5204 108.9897 109.535 103.3915 112.5239 112.0975 109.8892 108.9971 103.39 109.5337 112.0944 112.5247 109.8869 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 23 23 23 21 21 21 24 24 24 22 22 22 18 18 18 21 21 21 17 17 17 21 21 21 17 17 17 18 18 18 20 20 20 22 22 22 19 19 19 22 22 22 19 19 19 20 20 20 10 10 10 17 17 17 25 25 25 9 9 9 17 17 17 25 25 25 9 9 9 10 10 10 25 25 25 12 12 12 18 18 18 26 26 26 11 11 11 18 18 18 26 26 26 11 11 11 12 12 12 26 26 26 14 14 14 19 19 19 27 27 27 13 13 13 19 19 19 27 27 27 13 13 13 14 14 14 27 27 27 16 16 16 20 20 20 28 28 28 15 15 15 20 20 20 28 28 28 15 15 15 16 16 16 28 28 28 5 5 5 29 29 29 30 30 30 5 5 5 31 31 31 32 32 32 7 7 7 37 37 37 38 38 38 7 7 7 39 39 39 40 40 40 1 1 1 3 3 3 53 53 53 2 2 2 4 4 4 54 54 54 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 21 21 21 23 23 23 22 22 22 24 24 24 17 17 17 17 17 17 18 18 18 18 18 18 21 21 21 21 21 21 19 19 19 19 19 19 20 20 20 20 20 20 22 22 22 22 22 22 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 17 17 17 17 17 17 17 17 17 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 18 18 18 18 18 18 18 18 18 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 19 19 19 19 19 19 19 19 19 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 20 20 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 24 24 24 24 24 24 24 24 24 23 23 23 23 23 23 23 23 23 3 24 53 22 55 56 4 23 54 21 57 58 5 45 46 5 45 46 6 47 48 6 47 48 1 24 53 1 24 53 7 49 50 7 49 50 8 51 52 8 51 52 2 23 54 2 23 54 11 29 30 11 29 30 11 29 30 12 31 32 12 31 32 12 31 32 3 45 46 3 45 46 3 45 46 9 33 34 9 33 34 9 33 34 10 35 36 10 35 36 10 35 36 3 47 48 3 47 48 3 47 48 15 37 38 15 37 38 15 37 38 16 39 40 16 39 40 16 39 40 4 49 50 4 49 50 4 49 50 13 41 42 13 41 42 13 41 42 14 43 44 14 43 44 14 43 44 4 51 52 4 51 52 4 51 52 6 33 34 6 33 34 6 33 34 6 35 36 6 35 36 6 35 36 8 41 42 8 41 42 8 41 42 8 43 44 8 43 44 8 43 44 2 57 58 2 57 58 2 57 58 1 55 56 1 55 56 1 55 56 -179.4281 -58.582 60.9259 58.8971 -64.6045 178.2957 179.4374 58.5928 -60.912 -58.8821 -178.2799 64.6244 -64.3849 175.9956 59.8744 168.3154 48.6959 -67.4254 53.856 -70.457 173.1264 -177.7493 57.9377 -58.4789 52.7816 -65.8673 169.9366 -76.0089 165.3423 41.1461 64.3785 -59.8802 -175.9983 -168.3161 67.4252 -48.6929 -53.8824 -173.1517 70.4304 177.7181 58.4487 -57.9692 -52.7734 65.8697 -169.9318 76.0213 -165.3356 -41.1371 61.5432 -175.5675 -59.9222 -64.0304 58.859 174.5042 179.2271 -57.8835 57.7617 -45.5088 -167.2613 76.6742 79.2521 -42.5004 -158.565 -163.0836 75.164 -40.9006 97.2022 -143.9595 -27.8528 -26.8821 91.9561 -151.9372 -145.3402 -26.502 89.6047 -41.3944 -164.1683 80.4441 85.4205 -37.3535 -152.7411 -158.8719 78.3542 -37.0334 57.3446 179.426 -64.6781 -69.0429 53.0384 168.9344 174.6132 -63.3055 52.5904 -83.9867 41.5217 157.7252 42.0161 167.5246 -76.2719 159.4258 -75.0657 41.1377 45.5389 -76.6447 167.2917 -79.2266 158.5898 42.5262 163.1111 40.9275 -75.1361 -61.5222 175.5839 59.9398 64.0553 -58.8386 -174.4828 -179.2038 57.9023 -57.7419 26.9023 151.958 -91.94 -97.1838 27.8719 143.9739 145.3593 -89.5849 26.517 -57.3147 -179.3959 64.7084 69.0685 -53.0127 -168.9084 -174.5856 63.3332 -52.5625 41.4158 -80.4274 164.1861 -85.3952 152.7615 37.3751 158.8951 37.0518 -78.3346 -41.9892 76.2989 -167.4974 84.0132 -157.6987 -41.4951 -159.3987 -41.1106 75.093 -16.3613 106.2893 -138.0793 -139.3126 -16.6621 98.9693 104.6285 -132.721 -17.0896 -12.2895 -134.326 109.2836 109.2598 -12.7767 -129.1671 -134.3647 103.5988 -12.7915 12.2382 134.2739 -109.3358 134.313 -103.6513 12.7389 -109.3117 12.724 129.1143 16.3208 138.0437 -106.3257 139.277 -99.0001 16.6304 -104.6651 17.0578 132.6884 55.7217 169.5555 -65.987 173.5026 -72.6636 51.7939 -61.8625 51.9712 176.4288 -55.7471 65.9576 -169.5799 -173.5279 -51.8232 72.6393 61.8337 -176.4616 -51.999 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 348 348 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 22578 NPrTT= 112234 LenC2= 18551 LenP2D= 56805. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 1.57D-03 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 348 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00289 0.00291 0.00456 0.00465 0.00476 0.00554 0.00632 0.00693 0.00746 0.00824 0.00859 0.00957 0.01065 0.01083 0.01711 0.01717 0.01722 0.01916 0.01917 0.02739 0.02743 0.03263 0.03269 0.03511 0.03512 0.03733 0.03738 0.03901 0.04232 0.04241 0.04320 0.04341 0.04348 0.04482 0.04490 0.04551 0.04556 0.04564 0.04668 0.04694 0.04738 0.04744 0.04924 0.05042 0.05048 0.05230 0.05241 0.05268 0.05300 0.05308 0.05375 0.05408 0.05482 0.06035 0.06088 0.06145 0.06190 0.06604 0.06636 0.07695 0.07707 0.08145 0.08151 0.08163 0.08184 0.08221 0.08225 0.08301 0.08318 0.08319 0.08349 0.08354 0.08371 0.08610 0.09116 0.09301 0.09385 0.09389 0.09472 0.09494 0.09556 0.09607 0.09744 0.10386 0.10656 0.10708 0.11449 0.11616 0.11626 0.12800 0.12879 0.12881 0.14243 0.14279 0.16256 0.16291 0.17288 0.17601 0.17610 0.17855 0.18565 0.18894 0.19275 0.20062 0.21639 0.21759 0.24732 0.25211 0.25864 0.25966 0.26272 0.26416 0.26621 0.26801 0.26992 0.27004 0.27327 0.27449 0.27890 0.28354 0.28493 0.28564 0.28613 0.28790 0.29043 0.30267 0.30695 0.31445 0.31468 0.31659 0.31701 0.31772 0.31999 0.32058 0.32091 0.32157 0.32215 0.32222 0.32242 0.32263 0.32342 0.32351 0.32782 0.32866 0.32932 0.32934 0.32943 0.33002 0.33007 0.33019 0.33020 0.33023 0.33034 0.33037 0.33056 0.33134 0.33149 0.33168 0.33172 0.33175 0.33213 0.33248 0.33846 0.34080 0.35564 0.36269 0.37854 0.41979 RFO step: Lambda=-2.23485202D-07. 1 2 3 0.00184040 0.00000266 0.00000000 0.00000159 0.00000132 0.00000132 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 A127 A128 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 2.88717 2.78064 2.88717 2.78065 2.80071 2.80171 2.70701 2.80071 2.80171 2.70701 2.92744 2.93214 2.95466 2.09672 2.94230 2.93157 2.93767 2.09787 2.93214 2.92744 2.95466 2.09672 2.93157 2.94230 2.93767 2.09787 2.94573 2.09223 2.09407 2.95861 2.08774 2.09373 2.09293 2.09286 2.09109 2.09440 2.95861 2.09373 2.08774 2.94573 2.09223 2.09407 2.09109 2.09440 2.09286 2.09293 2.08401 2.10608 2.10811 2.09353 2.10608 2.08401 2.09353 2.10811 2.91268 2.10129 2.91268 2.10129 2.09810 2.08516 2.08516 2.09810 1.94213 1.94213 2.00356 2.06077 2.00205 2.00355 2.06078 2.00205 1.91362 1.96189 1.87799 1.95273 1.89214 1.86201 1.92724 1.97869 1.86665 1.95920 1.89128 1.83404 1.91364 1.95273 1.89214 1.96190 1.87798 1.86201 1.92724 1.95920 1.89128 1.97870 1.86664 1.83404 1.95058 1.91911 1.88721 1.92720 1.91949 1.85754 1.95634 1.90430 1.89659 1.91815 1.91479 1.87158 1.96836 1.89832 1.90040 1.92975 1.91029 1.85293 1.96694 1.91297 1.88419 1.91852 1.91707 1.86086 1.95635 1.89659 1.90430 1.91479 1.91815 1.87158 1.95059 1.91910 1.88721 1.92720 1.91949 1.85754 1.96694 1.91297 1.88419 1.91852 1.91707 1.86086 1.96836 1.90039 1.89833 1.91029 1.92975 1.85293 1.97380 1.87937 1.93951 1.90029 1.90755 1.85921 1.98926 1.94359 1.86407 1.89657 1.89716 1.86877 1.97380 1.93951 1.87938 1.90755 1.90028 1.85921 1.98925 1.86407 1.94359 1.89716 1.89658 1.86877 1.92194 1.87461 1.85776 2.02232 1.89923 1.88081 1.92194 1.87461 1.85775 2.02232 1.89923 1.88081 1.91746 1.91421 1.85135 1.93601 1.92947 1.91349 1.91745 1.85134 1.91422 1.92947 1.93601 1.91349 3.02423 -1.04235 0.96836 1.06784 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-0.93633 0.74741 -1.37641 2.89468 -1.46844 2.69091 0.67882 2.80162 0.67779 -1.33430 -0.74978 1.32660 -2.92817 1.44920 -2.75760 -0.72919 -2.80161 -0.72522 1.30319 -0.27652 1.85312 -2.39475 -2.41873 -0.28909 1.74623 1.81956 -2.33399 -0.29867 -0.21224 -2.35161 1.88924 1.90839 -0.23098 -2.27331 -2.32087 1.82294 -0.21939 0.21219 2.35155 -1.88930 2.32082 -1.82300 0.21934 -1.90845 0.23092 2.27326 0.27644 2.39466 -1.85320 2.41864 -1.74633 0.28899 -1.81965 0.29857 2.33389 1.02725 3.06483 -1.09205 -3.09966 -1.06208 1.06423 -0.96780 1.06978 -3.08710 -1.02724 1.09206 -3.06482 3.09968 -1.06420 1.06210 0.96782 3.08712 -1.06976 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000097 0.000014 0.008555 0.001841 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.010180e-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 2 2 3 3 3 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 21 23 22 24 17 18 21 19 20 22 9 10 17 25 11 12 18 26 13 14 19 27 15 16 20 28 11 29 30 12 31 32 33 34 35 36 15 37 38 16 39 40 41 42 43 44 45 46 47 48 49 50 51 52 24 53 23 54 55 56 57 58 1.5278 1.4715 1.5278 1.4715 1.4821 1.4826 1.4325 1.4821 1.4826 1.4325 1.5491 1.5516 1.5635 1.1095 1.557 1.5513 1.5545 1.1101 1.5516 1.5491 1.5635 1.1095 1.5513 1.557 1.5545 1.1101 1.5588 1.1072 1.1081 1.5656 1.1048 1.108 1.1075 1.1075 1.1066 1.1083 1.5656 1.108 1.1048 1.5588 1.1072 1.1081 1.1066 1.1083 1.1075 1.1075 1.1028 1.1145 1.1156 1.1078 1.1145 1.1028 1.1078 1.1156 1.5413 1.112 1.5413 1.112 1.1103 1.1034 1.1034 1.1103 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 21 22 17 17 18 19 19 20 9 9 9 10 10 17 11 11 11 12 12 18 13 13 13 14 14 19 15 15 15 16 16 20 5 5 5 11 11 29 5 5 5 12 12 31 6 6 6 9 9 33 6 6 6 10 10 35 7 7 7 15 15 37 7 7 7 16 16 39 8 8 8 13 13 41 8 8 8 14 14 43 3 3 3 5 5 45 3 3 3 6 6 47 4 4 4 7 7 49 4 4 4 8 8 51 1 1 1 3 3 24 2 2 2 4 4 23 1 1 1 22 22 55 2 2 2 21 21 57 1 2 3 3 3 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 23 23 23 23 23 23 24 24 24 24 24 24 23 24 18 21 21 20 22 22 10 17 25 17 25 25 12 18 26 18 26 26 14 19 27 19 27 27 16 20 28 20 28 28 11 29 30 29 30 30 12 31 32 31 32 32 9 33 34 33 34 34 10 35 36 35 36 36 15 37 38 37 38 38 16 39 40 39 40 40 13 41 42 41 42 42 14 43 44 43 44 44 5 45 46 45 46 46 6 47 48 47 48 48 7 49 50 49 50 50 8 51 52 51 52 52 3 24 53 24 53 53 4 23 54 23 54 54 22 55 56 55 56 56 21 57 58 57 58 58 111.2758 111.2758 114.7955 118.0735 114.7088 114.7948 118.0738 114.7088 109.6425 112.4082 107.6011 111.8831 108.4115 106.6855 110.4229 113.3706 106.951 112.254 108.3623 105.0826 109.6432 111.883 108.4114 112.4086 107.6005 106.6851 110.4227 112.2539 108.3623 113.3709 106.9508 105.0828 111.7598 109.9569 108.1291 110.4202 109.9786 106.4295 112.0902 109.1085 108.6668 109.9018 109.7096 107.2338 112.7786 108.7658 108.885 110.5663 109.4516 106.1652 112.6975 109.6051 107.9562 109.923 109.8399 106.6193 112.0906 108.6667 109.1084 109.7096 109.9017 107.2337 111.7605 109.9561 108.1291 110.4204 109.9784 106.4294 112.6976 109.605 107.9562 109.9229 109.8399 106.6194 112.7789 108.8842 108.766 109.4515 110.5666 106.1652 113.0905 107.6801 111.1259 108.8785 109.2948 106.5249 113.9759 111.3594 106.8034 108.6657 108.6991 107.0729 113.0905 111.1259 107.6804 109.2947 108.8782 106.5251 113.9758 106.8033 111.3594 108.6992 108.6659 107.0728 110.1188 107.4074 106.4417 115.8702 108.8179 107.7624 110.1191 107.4075 106.4415 115.8703 108.8176 107.7623 109.8621 109.6764 106.0743 110.9255 110.5507 109.6347 109.862 106.0742 109.6765 110.5507 110.9254 109.6347 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 23 23 23 21 21 21 24 24 24 22 22 22 18 18 18 21 21 21 17 17 17 21 21 21 17 17 17 18 18 18 20 20 20 22 22 22 19 19 19 22 22 22 19 19 19 20 20 20 10 10 10 17 17 17 25 25 25 9 9 9 17 17 17 25 25 25 9 9 9 10 10 10 25 25 25 12 12 12 18 18 18 26 26 26 11 11 11 18 18 18 26 26 26 11 11 11 12 12 12 26 26 26 14 14 14 19 19 19 27 27 27 13 13 13 19 19 19 27 27 27 13 13 13 14 14 14 27 27 27 16 16 16 20 20 20 28 28 28 15 15 15 20 20 20 28 28 28 15 15 15 16 16 16 28 28 28 5 5 5 29 29 29 30 30 30 5 5 5 31 31 31 32 32 32 7 7 7 37 37 37 38 38 38 7 7 7 39 39 39 40 40 40 1 1 1 3 3 3 53 53 53 2 2 2 4 4 4 54 54 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 21 21 21 23 23 23 22 22 22 24 24 24 17 17 17 17 17 17 18 18 18 18 18 18 21 21 21 21 21 21 19 19 19 19 19 19 20 20 20 20 20 20 22 22 22 22 22 22 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 17 17 17 17 17 17 17 17 17 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 18 18 18 18 18 18 18 18 18 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 19 19 19 19 19 19 19 19 19 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 20 20 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 24 24 24 24 24 24 24 24 24 23 23 23 23 23 23 23 23 3 24 53 22 55 56 4 23 54 21 57 58 5 45 46 5 45 46 6 47 48 6 47 48 1 24 53 1 24 53 7 49 50 7 49 50 8 51 52 8 51 52 2 23 54 2 23 54 11 29 30 11 29 30 11 29 30 12 31 32 12 31 32 12 31 32 3 45 46 3 45 46 3 45 46 9 33 34 9 33 34 9 33 34 10 35 36 10 35 36 10 35 36 3 47 48 3 47 48 3 47 48 15 37 38 15 37 38 15 37 38 16 39 40 16 39 40 16 39 40 4 49 50 4 49 50 4 49 50 13 41 42 13 41 42 13 41 42 14 43 44 14 43 44 14 43 44 4 51 52 4 51 52 4 51 52 6 33 34 6 33 34 6 33 34 6 35 36 6 35 36 6 35 36 8 41 42 8 41 42 8 41 42 8 43 44 8 43 44 8 43 44 2 57 58 2 57 58 2 57 58 1 55 56 1 55 56 1 55 173.2758 -59.7223 55.4832 61.1825 -60.99 -179.3114 -173.2754 59.7222 -55.4831 -61.1827 179.3112 60.9897 -64.2309 175.4325 59.1238 155.5723 35.2357 -81.0731 53.4098 -69.9588 173.4642 -165.035 71.5964 -44.9806 62.4079 -59.7146 178.7217 -77.8222 160.0553 38.4916 64.23 -59.1245 -175.4335 -155.5735 81.072 -35.2371 -53.4137 -173.468 69.9552 165.0314 44.9771 -71.5997 -62.4075 59.7154 -178.7211 77.822 -160.0551 -38.4916 62.3591 -174.6427 -58.8248 -62.7572 60.241 176.0589 -179.9272 -56.929 58.8889 -46.7305 -168.6959 74.6886 78.6881 -43.2774 -159.8929 -163.9373 74.0972 -42.5182 96.3184 -144.0308 -28.0411 -27.5617 92.0891 -151.9212 -145.9677 -26.3169 89.6728 -42.8068 -165.8363 78.8868 84.1444 -38.8851 -154.162 -160.5115 76.459 -38.8179 58.2972 -178.9464 -63.1873 -69.2714 53.485 169.244 175.1303 -62.1132 53.6458 -83.0278 41.7905 157.9897 42.9554 167.7737 -76.0271 160.5232 -74.6585 41.5407 46.7328 -74.6865 168.6984 -78.6866 159.8941 43.2789 163.9393 42.52 -74.0951 -62.3546 174.647 58.8296 62.7624 -60.236 -176.0534 179.9317 56.9333 -58.884 27.5645 151.9239 -92.0864 -96.3168 28.0426 144.0323 145.9701 -89.6705 26.3191 -58.2956 178.948 63.1888 69.2732 -53.4831 -169.2423 -175.1283 62.1153 -53.6438 42.8121 -78.8811 165.8423 -84.1392 154.1677 38.891 160.5164 38.8233 -76.4534 -42.9515 76.0308 -167.7699 83.0317 -157.986 -41.7867 -160.5194 -41.5371 74.6623 -15.859 106.1614 -137.2316 -138.5935 -16.5731 100.0339 104.2468 -133.7328 -17.1258 -12.1654 -134.7438 108.2435 109.3458 -13.2325 -130.2453 -132.9833 104.4383 -12.5744 12.1607 134.7389 -108.2482 132.9787 -104.4431 12.5698 -109.3506 13.2276 130.2405 15.8513 137.223 -106.1698 138.5855 -100.0428 16.5645 -104.2548 17.1169 133.7241 58.8297 175.5626 -62.5975 -177.6204 -60.8874 60.9524 -55.4949 61.238 -176.9221 -58.8295 62.5977 -175.5624 177.6201 -60.9528 60.8871 55.4949 176.9221 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 300.2261999999998 AuxInfo=1/0/N:9,11,10,12,13,15,14,16,17,18,19,20,24,23,5,6,7,8,21,22,3,4,1,2/E:(1,2,3,4,5,6,7,8)(9,10,11,12)(13,14)(15,16,17,18)(19,20)(21,22)(23,24)/rA:58OONNCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5;s5;s6s9;s6s10;s7;s7;s8s13;s8s14;s3s5;s3s6;s4s7;s4s8;s1s3;s2s4;s1s22;s2s21;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s23;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8095450 0.0872324 0.0865300 -9.96778 -9.93596 -9.93595 -9.90638 -9.90638 -9.90441 -9.90441 -9.89145 -9.89144 -9.88820 -9.88819 -9.87769 -9.87769 -9.87697 -9.87697 -9.87653 -9.87653 -9.87330 -9.87329 -0.96712 -0.92824 -0.83332 -0.82647 -0.74943 -0.74416 -0.69391 -0.69338 -0.68361 -0.65846 -0.65831 -0.62729 -0.61149 -0.59802 -0.59261 -0.58250 -0.55459 -0.53713 -0.53709 -0.51797 -0.48481 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0.01768 0.01925 0.06161 0.88404 -0.33148 0.08561 -0.02553 -0.30364 -0.63549 -0.04245 -0.14656 0.08955 -0.29691 0.33185 -0.20156 -0.85235 0.41734 -0.92172 0.17559 0.22090 -0.43252 0.32429 -0.22116 0.72348 0.46074 -0.65681 -0.23548 0.09245 1.20622 -1.28809 -0.10259 -0.02945 -0.86724 0.17631 0.35770 0.19760 0.62172 0.50460 -1.05110 -0.81234 1.30539 0.25733 1.22255 -0.95230 -0.05172 -0.02397 -1.52259 0.23565 -0.12462 0.05642 -0.25531 0.33185 -0.20176 -0.32301 -0.24005 0.06566 0.18087 0.94957 -0.03868 -0.08434 -0.02330 -0.08372 0.07643 0.00395 0.09261 0.02943 0.02307 -0.01881 -0.00074 0.11312 0.00488 -0.00439 0.00072 -0.00495 -0.01750 0.05405 0.01169 -0.03258 -0.03380 -0.05395 0.08861 0.02571 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 58 H 1S 2S 1 -0.0002 0.0002 -0.0001 0.0003 -142.8386 -149.0086 -143.2946 0.1641 -0.8081 3.3183 2.2087 -3.9613 1.7527 0.1641 -0.8081 3.3183 -3.8620 15.9272 28.7559 -1.3530 5.1051 9.5330 -1.1813 4.6612 9.7298 0.0458 -14948.3979 -1000.9451 -1130.3991 159.2432 -41.6278 159.4074 5.5411 5.5162 20.9457 -2786.8539 -2710.2163 -355.9283 33.7287 -9.1272 40.8410 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.2261999999998 AuxInfo=1/0/N:9,11,10,12,13,15,14,16,17,18,19,20,24,23,5,6,7,8,21,22,3,4,1,2/E:(1,2,3,4,5,6,7,8)(9,10,11,12)(13,14)(15,16,17,18)(19,20)(21,22)(23,24)/rA:58OONNCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5;s5;s6s9;s6s10;s7;s7;s8s13;s8s14;s3s5;s3s6;s4s7;s4s8;s1s3;s2s4;s1s22;s2s21;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s23;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8109350 0.0834422 0.0825562 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= 285 286 287 287 288 MxSgAt= 58 MxSgA2= 58. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 22578 NPrTT= 112234 LenC2= 18292 LenP2D= 55984. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 1.53D-03 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 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= 289 289 289 289 289 MxSgAt= 58 MxSgA2= 58. 1 Closed 1 0 1 -1040.54531236051 -1040.63404176980 -0.088729409293 -1041.00293754470 -0.368895774900 -1041.00588499241 -0.002947447705 -1041.01186976340 -0.005984770990 -1041.01206258651 -0.000192823109 -1041.01210534451 -0.000042758008 -1041.01217244080 -0.000067096289 -1041.01217855379 -0.000006112983 -1041.01217781979 0.000000733998 -1041.01217898887 -0.000001169082 -1041.01217900512 -0.000000016247 -1041.01217900546 -0.000000000340 -1041.01217900548 -0.000000000020 -1041.01217900559 -0.000000000108 -1041.01217901 15 1.036127077097e+03 -6.920360967298e+03 2.595050049373e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 306954 IEndB= 306954 NGot= 939524096 MDV= 939328955 LenX= 939328955 LenY= 939233650 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. -9.41368118e-05 8.44739643e-05 -4.90623630e-05 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 8 8 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 0.013848541 0.012023757 -0.002181812 -0.013859517 -0.012018715 0.002176637 -0.008186223 0.000583326 -0.009222343 0.008178566 -0.000579710 0.009229037 0.001480484 0.005851256 0.009680265 0.000321087 -0.001330085 -0.011653972 -0.001485015 -0.005855278 -0.009655983 -0.000308248 0.001320733 0.011633721 0.005676993 0.005095780 0.008789705 -0.004627991 -0.004668211 0.011245452 0.005418160 0.003757455 -0.008395501 0.002391071 -0.007884220 -0.005842262 0.004636945 0.004655207 -0.011243838 -0.005686546 -0.005079294 -0.008793221 -0.002389021 0.007882894 0.005841454 -0.005407383 -0.003748221 0.008406781 -0.005670074 -0.004399522 0.003880311 -0.002776610 -0.008749542 0.000721005 0.005659861 0.004387911 -0.003877604 0.002773051 0.008745949 -0.000735727 0.020152598 -0.005722470 0.014937574 -0.020145403 0.005715301 -0.014954600 -0.006381668 0.012234416 0.002678788 0.006390298 -0.012238858 -0.002659475 -0.000013148 -0.000856641 -0.005316195 -0.003644568 0.002538646 0.004800893 0.000012571 0.000856177 0.005309399 0.003638169 -0.002542454 -0.004790954 -0.000796215 0.001168321 0.001387087 0.000526568 -0.000842407 0.001705569 0.000369076 0.001973479 -0.000090637 0.001784422 0.001532293 0.001520998 -0.000770431 -0.001174697 -0.001970647 0.001026448 -0.000034620 -0.000526468 0.000568530 -0.000440446 -0.001160040 0.001463426 0.000456012 -0.001908162 -0.001783836 -0.001532423 -0.001522841 -0.000367022 -0.001969240 0.000088711 0.000800402 -0.001176924 -0.001389724 -0.000520335 0.000836369 -0.001705790 -0.000569055 0.000440425 0.001162023 -0.001461883 -0.000450890 0.001908431 -0.001033661 0.000038889 0.000528508 0.000763112 0.001179696 0.001971733 0.004772640 0.000250806 -0.005612074 0.000307839 -0.000506147 -0.000582741 0.000260386 0.001278393 0.000425799 -0.000415674 0.002219512 0.002284042 -0.000310080 0.000509108 0.000584962 -0.004767176 -0.000241094 0.005606033 0.000416644 -0.002214902 -0.002286516 -0.000258501 -0.001283521 -0.000422867 0.003185832 -0.002329248 0.004559258 -0.003186672 0.002335252 -0.004556297 -0.003446662 -0.001237906 -0.000450606 -0.006967702 -0.001538846 0.000157517 0.006968249 0.001545188 -0.000157410 0.003444346 0.001233987 0.000444616 0.020152598 0.005432377 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1041.02748944484 -1041.02751260466 -0.000023159826 -1041.02751254461 0.000000060050 -1041.02751268540 -0.000000140791 -1041.02751269021 -0.000000004812 -1041.02751269176 -0.000000001545 -1041.02751269188 -0.000000000122 -1041.02751269185 0.000000000030 -1041.02751269 8 1.035596268223e+03 -6.862678236088e+03 2.566565931704e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 306954 IEndB= 306954 NGot= 939524096 MDV= 939328955 LenX= 939328955 LenY= 939233650 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.746320 -18.746318 -13.988684 -13.988681 -9.962946 -9.962942 -9.932775 -9.932768 -9.910041 -9.910040 -9.909216 -9.909215 -9.894012 -9.894012 -9.891420 -9.891419 -9.882578 -9.882577 -9.881763 -9.881763 -9.881086 -9.881085 -9.878650 -9.878650 -0.933806 -0.896975 -0.837891 -0.832708 -0.745473 -0.741372 -0.694391 -0.694100 -0.679133 -0.654384 -0.654271 -0.632563 -0.606195 -0.602610 -0.592769 -0.584337 -0.547145 -0.539107 -0.539026 -0.519190 -0.484277 -0.483986 -0.462035 -0.457701 -0.455543 -0.447186 -0.430661 -0.424557 -0.413686 -0.406217 -0.405324 -0.403470 -0.400166 -0.393670 -0.389808 -0.386220 -0.363949 -0.360223 -0.356731 -0.353975 -0.353106 -0.343871 -0.340374 -0.337526 -0.336494 -0.320606 -0.315041 -0.314710 -0.312166 -0.311337 -0.293267 -0.292625 -0.290553 -0.288275 -0.277984 -0.277554 -0.276948 -0.255938 -0.252125 -0.252043 -0.249416 -0.244155 -0.243714 -0.243564 -0.214984 -0.188100 -0.165290 -0.164194 0.048629 0.054855 0.077930 0.078177 0.091512 0.096919 0.100124 0.101935 0.107664 0.107837 0.110273 0.111818 0.113659 0.113843 0.119766 0.122423 0.123057 0.128551 0.132574 0.136026 0.137469 0.139002 0.143894 0.144161 0.151531 0.154258 0.156091 0.160231 0.165630 0.170662 0.171816 0.173866 0.179868 0.182911 0.185708 0.192797 0.196123 0.197566 0.201332 0.201697 0.203766 0.206564 0.213166 0.214524 0.220799 0.228431 0.237417 0.237673 0.238791 0.238986 0.248477 0.248545 0.255231 0.258859 0.265507 0.274477 0.275934 0.283365 0.290818 0.290871 0.298681 0.302961 0.305088 0.307825 0.310023 0.310620 0.319058 0.321719 0.323822 0.326545 0.332836 0.337492 0.345312 0.345818 0.348284 0.350537 0.357864 0.358920 0.362053 0.372486 0.383940 0.386530 0.392757 0.405670 0.414906 0.415030 0.423644 0.430933 0.438293 0.440038 0.444608 0.446848 0.451576 0.461093 0.466845 0.467212 0.474898 0.477451 0.487549 0.490129 0.492735 0.501092 0.501534 0.507279 0.511738 0.513104 0.522724 0.536973 0.550957 0.559433 0.567578 0.570131 0.586338 0.591164 0.596272 0.624165 0.638772 0.655990 0.676040 0.713617 0.725419 0.756944 0.783106 0.790205 0.806236 0.833895 0.855289 0.864767 0.878323 0.888903 0.889527 0.902168 0.918311 0.919463 0.928672 0.930300 0.936997 0.960803 0.962931 0.968902 0.977807 1.002102 1.003437 1.009951 1.021281 1.029991 1.030892 1.039875 1.047761 1.053357 1.067461 1.068908 1.073047 1.074013 1.083574 1.089692 1.091054 1.104368 1.109651 1.140299 1.146448 1.167790 1.170623 1.172459 1.181651 1.191707 1.210787 1.212054 1.219206 1.228862 1.240611 1.244606 1.245903 1.255648 1.267041 1.273285 1.299955 1.310699 1.320061 1.341485 1.342951 1.409216 1.418027 1.454635 1.458839 1.527856 1.574104 1.583597 1.679029 1.679626 1.808898 1.813196 22.435402 22.472811 22.499874 22.561930 22.586418 22.589261 22.602196 22.607569 22.615008 22.637752 22.638680 22.666136 22.670650 22.671927 22.688177 22.688587 22.692996 22.693352 22.742220 22.742341 31.553016 31.576225 41.557224 41.576367 29.117606 29.117882 22.047677 22.048096 15.959089 15.959604 15.956871 15.957592 15.957903 15.957909 15.957832 15.957934 15.958465 15.958525 15.958535 15.958540 15.958207 15.958207 15.957901 15.957907 15.958429 15.958429 15.958206 15.958211 2.219554 2.501553 1.876019 1.846284 1.348420 1.382885 1.412998 1.412135 1.613180 1.384268 1.384140 1.723637 1.497167 1.426787 1.569679 1.562209 1.595968 1.349082 1.351781 1.433764 1.415268 1.329578 1.319610 1.126821 1.121673 1.349768 1.321263 1.219301 1.061166 1.062707 1.172263 1.053728 1.052184 1.184483 1.261645 1.273602 1.267709 1.239287 1.320900 1.101986 1.110219 1.104801 1.088768 1.177684 1.325555 1.193699 1.221305 1.204332 1.278310 1.280505 1.313796 1.360710 1.382642 1.499090 1.372992 1.181470 1.964654 1.603322 1.315968 1.313513 1.333124 1.593212 1.345207 1.420932 2.228560 2.103025 1.980893 1.857842 2.062042 1.543160 1.153188 1.234370 1.516611 1.289576 1.190434 1.237583 1.333111 1.149398 1.089483 1.193737 1.220689 1.242246 1.182118 1.133725 1.352502 1.155500 1.325387 1.250061 1.415062 1.354081 1.495818 1.453073 1.220059 1.259329 1.342836 1.408142 1.333745 1.473104 1.283834 1.584138 1.355422 1.463807 1.420574 1.344930 1.346190 1.456324 1.509471 1.505771 1.516159 1.531224 1.444017 1.454126 1.689143 1.428158 1.342149 1.572613 1.488551 1.288514 1.687736 1.523795 1.698485 1.533777 1.758284 1.738016 1.410938 1.359964 1.612917 1.498737 1.394299 1.414527 1.402636 1.610880 1.493320 1.471000 1.449172 1.646702 1.658130 1.736814 1.313281 1.341210 1.568072 1.671545 1.951419 1.584050 1.792412 1.670052 1.719292 1.911647 1.865581 1.977944 2.238281 2.300696 2.229349 2.466426 2.095794 2.366283 2.379295 2.231337 2.404854 2.004008 2.519742 2.351531 2.400269 1.899704 2.020122 2.015931 1.870311 2.141626 1.899254 2.014868 2.269778 2.085012 1.861866 1.725754 2.073386 1.945382 1.736897 1.736776 2.054479 2.266776 1.973710 2.128339 2.008384 2.041840 1.830545 1.798799 2.126032 1.889222 1.573175 2.452261 2.165384 2.338866 2.207695 2.088832 2.613006 2.512803 2.833287 2.806020 2.627815 2.932440 2.942093 2.848659 3.020764 2.778240 2.789678 2.926967 2.930975 2.867276 2.857109 2.979346 2.992262 3.080231 3.068077 2.947282 2.930575 2.947671 2.986359 2.899607 2.815130 3.036133 2.748450 2.972106 2.817149 2.919412 2.870266 2.757517 2.708918 2.792742 2.702374 2.813490 2.693744 2.734187 2.669112 2.779916 2.838692 2.797890 2.878694 2.797382 2.865903 2.828761 2.841839 2.808194 2.817388 2.849237 3.028792 3.164340 2.928316 2.869776 2.924720 2.887108 2.908639 2.883243 2.892139 3.350058 4.112580 3.676019 3.284274 3.288095 5.344054 5.013835 57.408447 57.419919 57.419318 57.403078 57.397848 57.407362 57.394312 57.401047 57.401907 57.410308 57.411826 57.392555 57.377220 57.377135 57.390061 57.388390 57.397349 57.396262 57.377477 57.377488 80.071711 80.072328 105.845474 105.842629 1.035596268223D+03 PT6582.300S 2018-03-20T16:37:29.000+01:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S|58 H 1S|2S 1.13234 0.85938 0.94024 0.90459 1.03130 1.07845 1.32617 0.24396 0.27612 0.46319 1.13234 0.85938 0.94024 0.90458 1.03130 1.07843 1.32619 0.24397 0.27609 0.46321 1.15942 0.83082 0.82886 0.78025 0.90835 1.13862 0.95835 0.07584 0.32824 0.11784 1.15942 0.83082 0.82885 0.78023 0.90834 1.13864 0.95838 0.07579 0.32823 0.11786 1.17433 0.81405 0.72235 0.58413 0.84893 0.86919 0.89639 0.02988 0.00534 0.13721 1.17433 0.81404 0.72119 0.59356 0.85400 0.86514 0.89523 0.03890 0.03455 0.09951 1.17433 0.81405 0.72235 0.58416 0.84892 0.86919 0.89638 0.02988 0.00536 0.13717 1.17433 0.81404 0.72119 0.59356 0.85398 0.86515 0.89523 0.03892 0.03455 0.09950 1.17429 0.81419 0.72370 0.61902 0.90133 0.89879 0.86327 0.21514 0.17477 0.10294 1.17428 0.81419 0.72402 0.62192 0.91626 0.87243 0.87314 0.19305 0.10632 0.15112 1.17428 0.81420 0.72362 0.61531 0.91468 0.87378 0.87574 0.21031 0.11546 0.14026 1.17428 0.81421 0.72344 0.62391 0.91051 0.89596 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5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 58 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S|58 H 1S|2S 1.13246 0.85928 0.94724 0.92289 0.98567 1.09264 1.30906 0.22860 0.33388 0.46366 1.13246 0.85928 0.94724 0.92289 0.98567 1.09264 1.30906 0.22860 0.33388 0.46366 1.15924 0.83104 0.81757 0.73103 0.93216 1.15687 0.97012 0.06965 0.32816 0.11932 1.15924 0.83104 0.81757 0.73103 0.93216 1.15687 0.97012 0.06965 0.32816 0.11932 1.17436 0.81405 0.72333 0.58497 0.84369 0.86274 0.89782 0.03330 0.01078 0.13608 1.17435 0.81404 0.72172 0.59590 0.84957 0.86001 0.89635 0.04076 0.03878 0.09534 1.17436 0.81405 0.72333 0.58497 0.84369 0.86274 0.89782 0.03330 0.01078 0.13608 1.17435 0.81404 0.72172 0.59590 0.84957 0.86001 0.89635 0.04076 0.03877 0.09534 1.17431 0.81421 0.72334 0.62869 0.89287 0.90134 0.85578 0.19203 0.18283 0.11061 1.17432 0.81419 0.72384 0.63028 0.91799 0.86336 0.86459 0.19756 0.09682 0.15199 1.17432 0.81421 0.72321 0.62608 0.90625 0.87504 0.86733 0.18620 0.13229 0.14343 1.17431 0.81422 0.72279 0.63538 0.91147 0.88790 0.84830 0.18724 0.15768 0.07718 1.17432 0.81419 0.72384 0.63028 0.91799 0.86336 0.86459 0.19756 0.09681 0.15200 1.17431 0.81421 0.72334 0.62869 0.89287 0.90134 0.85578 0.19203 0.18283 0.11061 1.17431 0.81422 0.72279 0.63538 0.91147 0.88790 0.84830 0.18723 0.15769 0.07718 1.17432 0.81421 0.72321 0.62607 0.90624 0.87505 0.86733 0.18620 0.13229 0.14344 1.17433 0.81415 0.72931 0.65688 0.89511 0.87115 0.86426 0.09972 0.16134 0.13045 1.17436 0.81414 0.73282 0.63762 0.87075 0.94219 0.81077 0.07685 0.20916 0.12955 1.17433 0.81415 0.72931 0.65688 0.89511 0.87115 0.86426 0.09972 0.16134 0.13046 1.17436 0.81414 0.73282 0.63762 0.87076 0.94219 0.81076 0.07685 0.20915 0.12955 1.17451 0.81397 0.75233 0.52386 0.81154 0.78253 0.92377 0.00290 0.09528 0.11224 1.17451 0.81397 0.75233 0.52386 0.81154 0.78252 0.92377 0.00290 0.09527 0.11224 1.17439 0.81406 0.74383 0.61311 0.72551 0.96358 0.90438 0.05903 0.22289 0.12130 1.17439 0.81406 0.74383 0.61311 0.72551 0.96358 0.90438 0.05903 0.22289 0.12130 0.51841 0.28070 0.51737 0.28678 0.51841 0.28070 0.51737 0.28677 0.51603 0.27659 0.51617 0.27838 0.51506 0.26924 0.51653 0.28443 0.51595 0.27461 0.51591 0.28021 0.51528 0.28899 0.51621 0.28382 0.51653 0.28443 0.51506 0.26924 0.51603 0.27659 0.51617 0.27838 0.51528 0.28898 0.51621 0.28382 0.51591 0.28021 0.51595 0.27460 0.52083 0.28527 0.51328 0.27353 0.51313 0.28142 0.51799 0.28463 0.51328 0.27353 0.52083 0.28527 0.51799 0.28463 0.51313 0.28143 0.51581 0.27418 0.51581 0.27418 0.51476 0.30196 0.51368 0.25871 0.51368 0.25871 0.51476 0.30196 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 O O 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 -0.275370 -0.275370 -0.115155 -0.115154 -0.081119 -0.086822 -0.081121 -0.086820 -0.476018 -0.434946 -0.448360 -0.416492 -0.434942 -0.476023 -0.416489 -0.448371 -0.396693 -0.398195 -0.396691 -0.398190 0.007079 0.007083 -0.342077 -0.342075 0.200890 0.195848 0.200890 0.195851 0.207381 0.205451 0.215696 0.199041 0.209450 0.203885 0.195734 0.199971 0.199039 0.215693 0.207384 0.205453 0.195738 0.199968 0.203884 0.209453 0.193902 0.213190 0.205446 0.197378 0.213187 0.193902 0.197375 0.205442 0.210015 0.210013 0.183277 0.227615 0.227615 0.183277 0.00000 3.32394984e-06 1.29859621e-06 -4.76401712e-06 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.0000 0.0000 0.0000 -136.4535 -150.0992 -143.0508 -1.2669 0.0340 4.0780 6.7477 -6.8981 0.1504 -1.2669 0.0340 4.0780 -3.6801 16.0328 28.7016 -1.2592 4.8361 9.1253 -1.2905 4.5477 9.7482 0.1200 -15609.5791 -976.9966 -1149.7528 21.1658 -41.7194 47.0764 11.0069 -2.9128 26.4077 -2889.3505 -2819.5638 -353.6880 34.5055 -6.2516 3.5958 0 -1041.0275127 3.565E-9 3.408E-5 5.0167479,-5.1285514,0.1118035,-0.941933,0.0252923,3.0318763 C01 [X(C20H34N2O2)] 0.0000033 0.0000013 -0.0000048 @ -0.000082634 0.000086663 -0.000035324 0.000082657 -0.000086898 0.000035467 -0.000033615 -0.000063078 0.000081256 0.000034325 0.000062357 -0.000081388 -0.000017500 0.000025577 -0.000030042 -0.000063052 0.000053529 -0.000007615 0.000017466 -0.000025792 0.000029931 0.000062793 -0.000053196 0.000007605 0.000006372 0.000005229 0.000004795 0.000001021 -0.000049759 0.000044710 0.000021730 0.000016331 -0.000003361 0.000014455 -0.000030540 0.000007977 -0.000001098 0.000049922 -0.000044590 -0.000006375 -0.000005108 -0.000004622 -0.000014407 0.000030422 -0.000008018 -0.000021702 -0.000016477 0.000003233 -0.000016173 0.000076208 0.000050190 0.000097792 0.000002815 -0.000141437 0.000016677 -0.000075723 -0.000049859 -0.000097600 -0.000002670 0.000141391 0.000017202 -0.000041963 -0.000007175 -0.000017544 0.000042369 0.000007201 0.000094559 -0.000017439 0.000042854 -0.000095518 0.000017061 -0.000043097 0.000005129 0.000005130 0.000003691 0.000008375 0.000007339 -0.000008441 -0.000005041 -0.000005010 -0.000003679 -0.000008343 -0.000007327 0.000008393 -0.000005278 -0.000006728 -0.000001079 -0.000009093 -0.000010998 -0.000003081 0.000004251 0.000009553 -0.000027806 0.000008876 0.000003396 -0.000024169 -0.000003978 0.000004597 0.000011713 -0.000008954 -0.000003094 0.000012735 -0.000002495 0.000012061 0.000000980 -0.000000960 0.000014369 0.000003239 -0.000008862 -0.000003358 0.000024132 -0.000004268 -0.000009584 0.000027841 0.000004987 0.000006652 0.000001214 0.000009110 0.000011159 0.000002996 0.000002451 -0.000011974 -0.000000854 0.000000997 -0.000014386 -0.000003266 0.000008934 0.000002700 -0.000012700 0.000004225 -0.000004558 -0.000011785 0.000003479 -0.000031735 0.000009326 -0.000000177 -0.000011435 0.000000881 -0.000014731 0.000005342 0.000024888 0.000006886 0.000000044 0.000017149 0.000000288 0.000011512 -0.000000799 -0.000002433 0.000032003 -0.000009496 -0.000007093 -0.000000029 -0.000017070 0.000014588 -0.000005368 -0.000024715 -0.000030328 0.000005864 -0.000017241 0.000030348 -0.000005579 0.000017197 0.000005476 -0.000011753 -0.000017663 -0.000003193 -0.000002290 0.000001965 0.000003123 0.000002212 -0.000001989 -0.000006128 0.000011432 0.000017410 300.2261999999998 AuxInfo=1/0/N:9,11,10,12,13,15,14,16,17,18,19,20,24,23,5,6,7,8,21,22,3,4,1,2/E:(1,2,3,4,5,6,7,8)(9,10,11,12)(13,14)(15,16,17,18)(19,20)(21,22)(23,24)/rA:58OONNCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5;s5;s6s9;s6s10;s7;s7;s8s13;s8s14;s3s5;s3s6;s4s7;s4s8;s1s3;s2s4;s1s22;s2s21;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s23;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000277409 EM64L-G09RevD.01 20-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 168 C1[X(C20H34N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 300.2261999999998 0 1 AuxInfo=1/0/N:9,11,10,12,13,15,14,16,17,18,19,20,24,23,5,6,7,8,21,22,3,4,1,2/E:(1,2,3,4,5,6,7,8)(9,10,11,12)(13,14)(15,16,17,18)(19,20)(21,22)(23,24)/rA:58OONNCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5;s5;s6s9;s6s10;s7;s7;s8s13;s8s14;s3s5;s3s6;s4s7;s4s8;s1s3;s2s4;s1s22;s2s21;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s23;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32186.inp" -scrdir="/scratch/" chk=000277409-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000277409 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 16 16 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 15.9949146 15.9949146 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 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000443 0.000116 0.075195 0.022750 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.269611e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2219.4885234083 308 712 308 92 92 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F C20H34N2O2 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 0 300.2261999999998 AuxInfo=1/0/N:9,11,10,12,13,15,14,16,17,18,19,20,24,23,5,6,7,8,21,22,3,4,1,2/E:(1,2,3,4,5,6,7,8)(9,10,11,12)(13,14)(15,16,17,18)(19,20)(21,22)(23,24)/rA:58OONNCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5;s5;s6s9;s6s10;s7;s7;s8s13;s8s14;s3s5;s3s6;s4s7;s4s8;s1s3;s2s4;s1s22;s2s21;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s23;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8109350 0.0834422 0.0825562 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= 22578 NPrTT= 112234 LenC2= 18292 LenP2D= 55984. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 1.53D-03 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 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= 289 289 289 289 289 MxSgAt= 58 MxSgA2= 58. 1 Closed 1 0 1 -1040.58037735222 -1040.66792237095 -0.087545018729 -1041.01584496581 -0.347922594864 -1041.01775716215 -0.001912196340 -1041.02665826862 -0.008901106463 -1041.02706960298 -0.000411334360 -1041.02713175739 -0.000062154409 -1041.02733555231 -0.000203794928 -1041.02734218701 -0.000006634699 -1041.02734183989 0.000000347119 -1041.02734242401 -0.000000584116 -1041.02734243674 -0.000000012731 -1041.02734243773 -0.000000000987 -1041.02734243775 -0.000000000021 -1041.02734243795 -0.000000000196 -1041.02734244 15 1.035597087126e+03 -6.862679198065e+03 2.566566245093e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 307474 IEndB= 307474 NGot= 939524096 MDV= 939328435 LenX= 939328435 LenY= 939233130 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= 58. Will process 59 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523204 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= 680000000 NMat= 177 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= 177 NMatS0= 177 NMatT0= 0 NMatD0= 177 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 177 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 174 vectors produced by pass 0 Test12= 1.99D-14 1.00D-09 XBig12= 2.22D+02 4.17D+00. AX will form 174 AO Fock derivatives at one time. 174 vectors produced by pass 1 Test12= 1.99D-14 1.00D-09 XBig12= 1.57D+01 5.37D-01. 174 vectors produced by pass 2 Test12= 1.99D-14 1.00D-09 XBig12= 5.16D-02 2.09D-02. 174 vectors produced by pass 3 Test12= 1.99D-14 1.00D-09 XBig12= 1.39D-05 2.90D-04. 77 vectors produced by pass 4 Test12= 1.99D-14 1.00D-09 XBig12= 1.13D-09 2.80D-06. 3 vectors produced by pass 5 Test12= 1.99D-14 1.00D-09 XBig12= 8.30D-14 2.61D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 776 with 177 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 227.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 290.613 -3.912 198.854 -0.425 -1.051 192.084 380.680 -8.903 337.135 -2.112 0.891 338.169 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9741.100S 2018-03-20T17:18:18.000+01:00 -18.74632 -18.74632 -13.98868 -13.98868 -9.96294 -9.96293 -9.93277 -9.93276 -9.91004 -9.91004 -9.90922 -9.90922 -9.89401 -9.89400 -9.89141 -9.89141 -9.88256 -9.88256 -9.88175 -9.88175 -9.88109 -9.88109 -9.87865 -9.87865 -0.93380 -0.89698 -0.83789 -0.83271 -0.74547 -0.74137 -0.69439 -0.69410 -0.67914 -0.65438 -0.65427 -0.63256 -0.60619 -0.60261 -0.59277 -0.58433 -0.54714 -0.53911 -0.53902 -0.51919 -0.48428 -0.48399 -0.46203 -0.45770 -0.45553 -0.44718 -0.43066 -0.42456 -0.41368 -0.40620 -0.40533 -0.40346 -0.40017 -0.39367 -0.38981 -0.38622 -0.36395 -0.36022 -0.35673 -0.35398 -0.35310 -0.34387 -0.34038 -0.33752 -0.33649 -0.32061 -0.31504 -0.31470 -0.31216 -0.31133 -0.29326 -0.29262 -0.29055 -0.28828 -0.27798 -0.27755 -0.27695 -0.25594 -0.25212 -0.25204 -0.24941 -0.24415 -0.24371 -0.24356 -0.21499 -0.18810 -0.16529 -0.16419 0.04866 0.05488 0.07794 0.07818 0.09153 0.09692 0.10013 0.10194 0.10767 0.10784 0.11029 0.11182 0.11367 0.11386 0.11976 0.12242 0.12306 0.12857 0.13259 0.13603 0.13747 0.13900 0.14390 0.14417 0.15153 0.15426 0.15610 0.16023 0.16563 0.17067 0.17182 0.17387 0.17987 0.18291 0.18572 0.19280 0.19612 0.19757 0.20133 0.20169 0.20376 0.20656 0.21317 0.21453 0.22080 0.22844 0.23742 0.23768 0.23879 0.23899 0.24849 0.24856 0.25523 0.25886 0.26551 0.27448 0.27592 0.28336 0.29082 0.29087 0.29869 0.30296 0.30509 0.30783 0.31003 0.31063 0.31907 0.32171 0.32383 0.32655 0.33285 0.33753 0.34533 0.34584 0.34831 0.35056 0.35787 0.35892 0.36207 0.37249 0.38396 0.38655 0.39277 0.40566 0.41490 0.41505 0.42365 0.43095 0.43831 0.44004 0.44461 0.44689 0.45158 0.46111 0.46686 0.46724 0.47491 0.47746 0.48755 0.49015 0.49279 0.50110 0.50153 0.50729 0.51173 0.51310 0.52273 0.53701 0.55103 0.55943 0.56758 0.57017 0.58635 0.59118 0.59630 0.62418 0.63881 0.65601 0.67607 0.71365 0.72542 0.75694 0.78311 0.79020 0.80625 0.83390 0.85530 0.86478 0.87831 0.88891 0.88953 0.90217 0.91832 0.91945 0.92869 0.93031 0.93701 0.96084 0.96294 0.96887 0.97781 1.00211 1.00344 1.00996 1.02131 1.02997 1.03088 1.03988 1.04778 1.05333 1.06745 1.06893 1.07306 1.07403 1.08359 1.08970 1.09106 1.10437 1.10965 1.14030 1.14645 1.16779 1.17062 1.17246 1.18165 1.19171 1.21079 1.21207 1.21921 1.22887 1.24062 1.24461 1.24590 1.25565 1.26704 1.27329 1.29996 1.31070 1.32006 1.34149 1.34295 1.40922 1.41803 1.45464 1.45884 1.52786 1.57411 1.58358 1.67902 1.67962 1.80890 1.81317 22.43541 22.47282 22.49988 22.56194 22.58642 22.58926 22.60221 22.60757 22.61501 22.63776 22.63868 22.66615 22.67066 22.67193 22.68818 22.68859 22.69299 22.69335 22.74223 22.74235 31.55302 31.57623 41.55722 41.57637 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 O O 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 -0.275459 -0.275459 -0.115271 -0.115270 -0.081102 -0.086788 -0.081103 -0.086785 -0.476069 -0.434746 -0.448141 -0.416579 -0.434742 -0.476076 -0.416576 -0.448152 -0.396654 -0.398174 -0.396652 -0.398169 0.007246 0.007250 -0.341955 -0.341954 0.200837 0.195804 0.200837 0.195806 0.207370 0.205410 0.215661 0.198978 0.209381 0.203828 0.195756 0.200006 0.198977 0.215658 0.207372 0.205413 0.195760 0.200003 0.203827 0.209384 0.193879 0.213191 0.205464 0.197356 0.213188 0.193879 0.197354 0.205460 0.210001 0.209999 0.183204 0.227566 0.227566 0.183204 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O N N C C C C C C C C C C C C C C C C C C C C -0.275459 -0.275459 -0.115271 -0.115270 0.119735 0.109016 0.119734 0.109021 -0.063289 -0.020106 -0.034932 -0.020817 -0.020107 -0.063291 -0.020813 -0.034941 0.010416 0.004645 0.010415 0.004645 0.217247 0.217249 0.068815 0.068815 0.00000 3.27805256e-06 4.92937984e-06 5.86336619e-07 2.90612848e+02 -3.91226024e+00 1.98853685e+02 -4.24555402e-01 -1.05064170e+00 1.92083653e+02 -13.6153 -12.7445 -8.2000 -3.9693 -0.0008 0.0005 0.0009 10.2877 18.9573 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -12.7445 10.2877 18.3006 27.5800 50.8958 56.0287 64.8223 126.5718 149.7229 155.0457 207.3477 210.3159 214.8992 229.1966 230.0565 266.2100 268.5058 303.4288 319.2738 338.8701 362.2838 369.5852 383.1665 383.6424 399.9625 410.8703 412.0126 475.8419 487.1656 508.3277 508.4770 522.0045 539.8225 567.9980 695.9232 702.1263 705.9238 739.7526 744.8568 747.6740 757.3101 770.2979 786.6213 788.1020 817.7389 826.5161 838.0588 844.5958 863.7231 868.6439 886.4297 886.9434 926.9803 927.1998 943.3857 955.2984 963.3799 963.6359 966.4041 969.6480 976.1060 984.6495 990.2111 995.4086 1003.5168 1023.4557 1060.1133 1061.1796 1083.3645 1083.5679 1095.5560 1095.5622 1109.6845 1111.3642 1112.3467 1112.3665 1155.3252 1155.9495 1163.1738 1164.8248 1182.3672 1183.9208 1193.7556 1202.7182 1209.7045 1215.3774 1216.4777 1230.1401 1238.2129 1238.9821 1246.0563 1249.2450 1260.0145 1261.3013 1283.6953 1294.5306 1297.7718 1300.6789 1310.6030 1310.8567 1315.3200 1318.9540 1319.8050 1323.2495 1324.5298 1324.7437 1329.5763 1332.6886 1339.5489 1343.2857 1350.5253 1350.7999 1356.9351 1356.9382 1363.4341 1363.5066 1373.7393 1374.3193 1392.9205 1398.3629 1438.1047 1441.9979 1455.8808 1455.9102 1464.2710 1464.3141 1470.0359 1470.0973 1474.7108 1474.9587 1476.7873 1477.0166 1488.8787 1488.8841 2900.2555 2900.2650 2911.5278 2911.5492 2949.5875 2951.3823 2959.8848 2959.8989 2962.4364 2963.0811 2966.5118 2966.5167 2969.8213 2969.8300 2981.8414 2981.9041 2985.8772 2985.9252 2998.9916 2999.3063 3007.2163 3007.3719 3016.8790 3016.9254 3024.6119 3024.6299 3041.4057 3041.4358 3055.6707 3055.8139 3055.8915 3055.9735 3069.8919 3070.3052 3.2640 3.9337 2.8895 3.2856 2.8902 2.6917 2.2514 4.4894 3.7237 3.1984 2.1507 2.0746 2.9816 2.7352 2.3133 2.2931 2.9232 2.4674 2.7094 2.4532 1.9901 2.7427 2.6473 4.5184 2.4680 2.9305 2.9695 4.9670 3.8013 3.4234 3.3639 2.6997 5.7854 5.6657 4.0038 3.2786 3.5045 4.5072 2.3436 1.6219 1.7952 2.1746 2.5362 2.3676 1.6699 2.0972 3.5662 3.4262 2.5408 2.4512 1.9723 1.9938 2.2560 2.2236 3.2818 2.4503 2.2755 2.2286 2.2584 3.1533 3.1908 3.0868 2.2406 2.3445 2.1917 2.2233 2.7510 2.7492 1.6123 1.5975 1.9437 1.9133 2.0360 1.8368 1.8444 1.7136 1.3286 1.3171 1.2750 1.4734 1.5668 1.8492 1.2391 1.2719 1.2068 1.1600 1.1395 1.1969 1.2075 1.1648 1.9290 2.0389 1.1477 1.1574 1.2110 1.2106 1.5372 1.6116 1.5909 1.4864 1.4672 1.5041 1.4074 1.4682 1.4879 1.4913 1.4767 1.3373 1.3782 1.3498 1.4398 1.4148 1.4320 1.4312 1.4087 1.4072 1.4370 1.4403 1.5777 1.5654 1.0896 1.0934 1.0770 1.0769 1.0779 1.0786 1.0896 1.0901 1.0788 1.0794 1.0937 1.0944 1.0876 1.0876 1.0680 1.0680 1.0710 1.0711 1.0752 1.0756 1.0705 1.0704 1.0737 1.0735 1.0759 1.0759 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