Gaussian 09 GINC-KIMIK2121 CBGUSER 000111243 EM64L-G09RevD.01 9-Aug-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 300.2228999999998 0 1 AuxInfo=1/0/N:24,20,19,15,13,21,10,14,17,11,16,18,23,9,22,4,5,6,8,7,12,3,2,1/CRV:13.3,22.1/rA:58OOO1CCCCCCCCCCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s5;s8;s5;s7s10;s1s7;s4;s6;s9s13;s12s14;s8;s9;s7;s8;s17;s2s18s21;s3s12;s23;s4;s5;s6;s9;s10;s10;s11;s11;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s1;s24;s24;s24;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11069.inp" -scrdir="/scratch/" chk=000111243.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000111243 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 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 17 18 18 18 19 19 19 20 20 20 21 21 21 22 23 24 24 24 12 54 22 58 23 5 6 13 25 8 10 26 7 14 27 11 12 19 9 17 20 15 18 28 11 29 30 31 32 16 23 15 33 34 16 35 36 37 38 39 40 21 41 42 22 43 44 45 46 47 48 49 50 22 51 52 53 24 55 56 57 1.4243 0.9725 1.4276 0.9724 1.23 1.5631 1.5342 1.5358 1.0945 1.5743 1.5508 1.1018 1.547 1.5262 1.1026 1.5379 1.5507 1.5541 1.5625 1.555 1.5505 1.533 1.5385 1.1012 1.5397 1.094 1.0957 1.0969 1.0956 1.5451 1.4997 1.5271 1.0962 1.0976 1.5427 1.095 1.0957 1.0969 1.0959 1.0952 1.0962 1.5342 1.098 1.0964 1.5293 1.0975 1.0955 1.0944 1.0961 1.0929 1.0926 1.095 1.0935 1.5272 1.0956 1.0969 1.0955 1.5048 1.0928 1.0908 1.0943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 22 5 5 5 6 6 13 4 4 4 8 8 10 4 4 4 7 7 14 6 6 6 11 11 12 5 5 5 9 9 17 8 8 8 15 15 18 5 5 5 11 11 29 7 7 7 10 10 31 1 1 1 7 7 16 4 4 4 15 15 33 6 6 6 16 16 35 9 9 9 13 13 37 12 12 12 14 14 39 8 8 8 21 21 41 9 9 9 22 22 43 7 7 7 45 45 46 8 8 8 48 48 49 17 17 17 22 22 51 2 2 2 18 18 21 3 3 12 23 23 23 55 55 56 1 2 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 23 23 23 24 24 24 24 24 24 54 58 6 13 25 13 25 25 8 10 26 10 26 26 7 14 27 14 27 27 11 12 19 12 19 19 9 17 20 17 20 20 15 18 28 18 28 28 11 29 30 29 30 30 10 31 32 31 32 32 7 16 23 16 23 23 15 33 34 33 34 34 16 35 36 35 36 36 13 37 38 37 38 38 14 39 40 39 40 40 21 41 42 41 42 42 22 43 44 43 44 44 45 46 47 46 47 47 48 49 50 49 50 50 22 51 52 51 52 52 18 21 53 21 53 53 12 24 24 55 56 57 56 57 57 108.3814 107.6253 108.7087 111.2669 109.6925 111.4478 108.7341 106.9427 111.9305 111.9261 106.294 114.4568 106.2708 105.2135 113.125 118.6628 106.388 103.4764 108.5906 106.1196 107.5282 99.571 113.3828 116.4143 109.5122 110.2026 107.3247 110.6536 110.7432 107.6273 112.0652 108.3936 112.4141 112.9485 107.2579 111.3507 106.078 106.2629 113.2089 110.5741 109.8468 109.1869 107.486 106.2592 111.8684 110.7773 110.6226 108.0745 108.7159 106.5971 111.0233 109.3266 105.016 104.2146 113.9259 113.4075 112.4726 110.1034 109.715 108.7406 108.9889 106.6411 104.359 111.9264 111.4923 111.1603 110.4218 107.5226 111.014 109.8201 110.863 108.6055 110.0283 106.3779 106.2433 113.401 111.5155 108.7848 109.6408 107.2093 113.6171 109.4348 110.5727 108.6372 107.9193 106.3865 111.6407 108.7688 110.5262 109.2669 109.8619 106.6343 112.6614 110.649 112.8658 107.3233 106.6204 106.3412 112.7841 111.2099 112.4306 107.2782 106.4112 106.3277 112.7644 109.8001 108.165 109.6037 109.5011 106.8219 108.5098 109.4536 107.087 112.3548 109.9232 109.3679 121.6404 121.6386 116.7209 110.0485 111.289 108.9812 110.3381 108.427 107.6722 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D211 D212 D213 D214 D215 D216 54 54 54 58 58 58 6 6 6 13 13 13 25 25 25 5 5 5 13 13 13 25 25 25 5 5 5 6 6 6 25 25 25 4 4 4 10 10 10 26 26 26 4 4 4 8 8 8 26 26 26 4 4 4 14 14 14 27 27 27 4 4 4 7 7 7 27 27 27 6 6 6 12 12 12 19 19 19 6 6 6 11 11 11 19 19 19 6 6 6 11 11 11 12 12 12 5 5 5 17 17 17 20 20 20 5 5 5 9 9 9 20 20 20 5 5 5 9 9 9 17 17 17 8 8 8 18 18 18 28 28 28 8 8 8 15 15 15 28 28 28 5 5 5 29 29 29 30 30 30 1 1 1 7 7 7 23 23 23 1 1 7 7 16 16 4 4 4 33 33 33 34 34 34 6 6 6 35 35 35 36 36 36 8 8 8 41 41 41 42 42 42 9 9 9 43 43 43 44 44 44 17 17 17 51 51 51 52 52 52 3 3 3 12 12 12 1 1 1 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 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 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 12 12 12 22 22 22 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 13 13 13 13 13 13 13 13 13 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 14 14 14 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 19 19 19 19 19 19 19 19 19 9 9 9 9 9 9 9 9 9 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 16 16 16 23 23 23 23 23 23 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 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 24 24 24 24 24 24 7 16 23 18 21 53 8 10 26 8 10 26 8 10 26 7 14 27 7 14 27 7 14 27 15 33 34 15 33 34 15 33 34 9 17 20 9 17 20 9 17 20 11 29 30 11 29 30 11 29 30 11 12 19 11 12 19 11 12 19 16 35 36 16 35 36 16 35 36 10 31 32 10 31 32 10 31 32 1 16 23 1 16 23 1 16 23 45 46 47 45 46 47 45 46 47 15 18 28 15 18 28 15 18 28 21 41 42 21 41 42 21 41 42 48 49 50 48 49 50 48 49 50 13 37 38 13 37 38 13 37 38 22 43 44 22 43 44 22 43 44 7 31 32 7 31 32 7 31 32 14 39 40 14 39 40 14 39 40 3 24 3 24 3 24 9 37 38 9 37 38 9 37 38 12 39 40 12 39 40 12 39 40 22 51 52 22 51 52 22 51 52 2 21 53 2 21 53 2 21 53 2 18 53 2 18 53 2 18 53 55 56 57 55 56 57 -167.6771 -53.248 68.7544 59.81 -177.2594 -58.8006 177.94 -52.0317 62.3225 54.8421 -175.1296 -60.7754 -63.2856 66.7427 -178.9031 59.4779 -179.0396 -59.661 -177.533 -56.0504 63.3281 -59.8973 61.5853 -179.0362 -53.0526 -174.4955 68.4328 -174.567 63.9901 -53.0816 66.721 -54.722 -171.7936 -56.1495 -173.3166 66.4614 175.1438 57.9767 -62.2453 59.4821 -57.685 -177.907 50.5038 -72.3774 170.6589 179.2127 56.3315 -60.6322 -64.5136 172.6052 55.6415 -61.7636 176.4765 59.4463 168.5438 46.7839 -70.2462 56.0969 -65.663 177.3069 -161.3703 78.3169 -42.168 -35.124 -155.4368 84.0783 79.1126 -41.2002 -161.6851 56.7419 -63.9115 178.1056 167.3255 46.6721 -71.3108 -66.864 172.4826 54.4997 77.1454 -40.4424 -164.5487 -37.9916 -155.5794 80.3143 -163.4543 78.9579 -45.1484 62.6372 -177.2191 -58.191 -177.2745 -57.1309 61.8973 -47.9804 72.1632 -168.8087 58.1147 -174.8493 -58.1064 177.2451 -55.7189 61.0241 -63.6734 63.3626 -179.8944 171.1087 49.4984 -67.3718 54.128 -67.4823 175.6475 -67.2748 171.115 54.2447 -54.5822 65.9857 -174.9077 65.2269 -174.2051 -55.0985 -176.1437 -55.5757 63.5309 -58.1449 -178.2612 64.4729 173.9702 53.8539 -63.412 58.7824 -61.3339 -178.5998 56.111 176.7582 -66.4939 -176.2927 -55.6455 61.1024 -61.2192 59.4281 176.176 -53.4207 68.7925 -175.8789 70.2253 -167.5616 -52.2329 -174.9125 -52.6994 62.6293 -98.8793 141.6785 20.5386 19.8727 -99.5695 139.2905 144.3124 24.8702 -96.2698 -149.2039 30.6962 89.1033 -90.9966 -29.8958 150.0043 54.5057 175.3413 -68.5939 176.7227 -62.4417 53.6231 -67.3927 53.4428 169.5076 9.2617 131.6766 -111.374 130.0865 -107.4986 9.4508 -110.6634 11.7515 128.7009 -53.2311 69.3025 -174.476 68.8224 -168.6439 -52.4225 -176.2189 -53.6852 62.5362 69.1103 -52.0498 -174.0868 -51.2454 -172.4055 65.5574 -167.9055 70.9344 -51.1027 -69.8878 50.7296 173.0816 167.4685 -71.914 50.4379 50.5946 171.212 -66.4361 103.774 -133.5918 -15.0 -76.1261 46.5081 165.0999 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate 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D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 19870 LenP2D= 62265. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 6.19D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 348 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00128 0.00219 0.00233 0.00304 0.00434 0.00469 0.00487 0.00514 0.00582 0.00595 0.00761 0.00826 0.00897 0.01333 0.01335 0.01371 0.01723 0.01800 0.02280 0.02362 0.02727 0.02845 0.02875 0.03465 0.03494 0.03546 0.03686 0.03835 0.03888 0.04128 0.04206 0.04296 0.04459 0.04620 0.04669 0.04724 0.04748 0.04780 0.04832 0.04854 0.04900 0.04972 0.05014 0.05084 0.05169 0.05233 0.05268 0.05415 0.05424 0.05450 0.05481 0.05563 0.05592 0.05672 0.05950 0.06225 0.06382 0.06682 0.06758 0.06872 0.06908 0.06999 0.07083 0.07332 0.07439 0.07643 0.07922 0.08050 0.08084 0.08188 0.08255 0.08283 0.08362 0.08457 0.08473 0.09072 0.09203 0.09980 0.10579 0.11168 0.11441 0.11749 0.12571 0.12900 0.13835 0.13964 0.14693 0.15191 0.15845 0.15902 0.16000 0.16000 0.16001 0.16024 0.16046 0.16106 0.16156 0.16181 0.16299 0.16521 0.17143 0.17945 0.18496 0.18965 0.19416 0.21181 0.21289 0.21999 0.24482 0.24985 0.25108 0.25506 0.26332 0.26631 0.27091 0.27176 0.27375 0.27422 0.27672 0.28054 0.28264 0.28354 0.28513 0.28789 0.28929 0.29002 0.29101 0.29358 0.29979 0.31140 0.31999 0.33423 0.33545 0.33562 0.33906 0.33929 0.33972 0.34023 0.34031 0.34046 0.34069 0.34098 0.34116 0.34124 0.34136 0.34148 0.34166 0.34173 0.34182 0.34217 0.34235 0.34258 0.34267 0.34302 0.34320 0.34377 0.34377 0.34437 0.34470 0.34512 0.34625 0.34684 0.37607 0.40417 0.41957 0.52725 0.52897 0.90562 RFO step: Lambda=-1.84046091D-07. 1 2 3 0.00129312 0.00000227 0.00000000 0.00000212 0.00000008 0.00000008 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 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 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 D211 D212 D213 D214 D215 D216 2.80723 1.87189 2.80584 1.87272 2.38512 2.95894 2.91687 2.92725 2.09940 2.98293 2.93913 2.10909 2.95713 2.92508 2.10080 2.92355 2.99801 2.93421 2.97247 2.95273 2.93688 2.91734 2.92157 2.10405 2.93650 2.09236 2.08999 2.08985 2.09544 2.95343 2.92019 2.91748 2.09301 2.10042 2.95796 2.08605 2.09128 2.09652 2.09663 2.08466 2.09341 2.92335 2.09399 2.09203 2.91736 2.10011 2.09546 2.08420 2.08878 2.08283 2.08598 2.08860 2.08656 2.90538 2.09275 2.09007 2.10219 2.87644 2.09208 2.08214 2.08243 1.88845 1.89192 1.89605 1.94012 1.90451 1.93958 1.90217 1.88085 1.96356 1.94545 1.84863 1.98737 1.84525 1.86192 1.98348 2.08307 1.86078 1.81356 1.83912 1.86742 1.89234 1.73218 1.97273 2.02769 1.92870 1.90419 1.86999 1.91671 1.93956 1.86612 1.95736 1.91221 1.96338 1.96669 1.84060 1.95629 1.86882 1.85804 1.98113 1.91727 1.91155 1.90687 1.88617 1.85650 1.93249 1.90080 1.93745 1.91639 1.89968 1.87619 1.85332 1.94060 1.89827 1.80498 1.98468 1.97754 1.96016 1.91531 1.89675 1.92372 1.90233 1.86275 1.81584 1.95714 1.93316 1.95506 1.93256 1.87128 1.93701 1.91046 1.92373 1.91631 1.91960 1.85498 1.86422 1.90646 1.92138 1.95700 1.94917 1.86585 1.98516 1.89625 1.92324 1.89084 1.89386 1.87092 1.95904 1.90853 1.93108 1.91154 1.90105 1.84934 1.96691 1.93153 1.93751 1.86721 1.88272 1.87397 1.96049 1.93098 1.95141 1.87773 1.87105 1.86779 1.96642 1.92935 1.91706 1.89080 1.89061 1.86643 1.93581 1.84757 1.89879 1.94979 1.91521 1.91510 2.11285 2.11866 2.05167 1.91567 1.94545 1.91028 1.85524 1.89081 1.94489 -2.72346 -0.77184 1.41744 0.97166 3.08967 -1.13647 3.10070 -0.92557 1.09290 0.96128 -3.06498 -1.04651 -1.11070 1.14622 -3.11849 1.01606 -3.11721 -1.00219 -3.12738 -0.97747 1.13755 -1.05720 1.09271 -3.07546 -0.92071 -3.06689 1.18536 -3.03478 1.10222 -0.92872 1.16544 -0.98075 -3.01168 -0.98399 -3.00475 1.15982 3.06414 1.04339 -1.07523 1.02584 -0.99491 -3.11352 0.92917 -1.21137 3.03880 -3.10972 1.03293 -1.00009 -1.08113 3.06152 1.02850 -1.04682 3.11245 1.09774 2.94517 0.82126 -1.19344 0.98416 -1.13976 3.12872 -2.82990 1.33694 -0.75278 -0.59886 -2.71521 1.47826 1.34159 -0.77476 -2.86447 0.97077 -1.13805 3.08281 2.90177 0.79296 -1.26937 -1.20024 2.97413 0.91180 1.32032 -0.72417 -2.87616 -0.70254 -2.74702 1.38417 -2.89617 1.34253 -0.80946 1.12036 -3.07287 -0.99375 -3.03860 -0.94863 1.13049 -0.78885 1.30112 -2.90295 1.01202 -3.03904 -1.01912 3.06612 -0.98494 1.03498 -1.12072 1.11141 3.13132 2.98969 0.88237 -1.16256 0.96649 -1.14083 3.09743 -1.15856 3.01731 0.97239 -0.93053 1.16814 -3.03502 1.16209 -3.02242 -0.94239 -3.05178 -0.95310 1.12692 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3.11279 -1.13961 -3.05967 -0.93458 1.09620 -1.02162 1.10347 3.13425 -0.95514 1.14436 -3.08930 1.19120 -2.99249 -0.94297 -3.07896 -0.97947 1.07005 -1.60576 2.55704 0.51330 0.37672 -1.74367 2.49578 2.53340 0.41301 -1.63073 -2.64028 0.50485 1.58166 -1.55640 -0.47294 2.67219 0.94552 3.05992 -1.18794 3.08702 -1.08175 0.95357 -1.15723 0.95718 2.99250 0.12986 2.21759 -1.97136 2.24776 -1.94770 0.14654 -1.94751 0.14022 2.23446 -0.94704 1.17119 -3.05640 1.16326 -3.00170 -0.94610 -3.09413 -0.97590 1.07970 1.15356 -0.90330 -3.03091 -0.96984 -3.02670 1.12889 -2.98515 1.24118 -0.88643 -1.23074 0.87838 3.00598 2.91236 -1.26171 0.86589 0.89369 3.00281 -1.15277 1.69985 -2.53257 -0.37249 -1.44530 0.60547 2.76555 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000066 0.000012 0.009876 0.001293 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.761121e-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 1 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 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 17 18 18 18 19 19 19 20 20 20 21 21 21 22 23 24 24 24 12 54 22 58 23 5 6 13 25 8 10 26 7 14 27 11 12 19 9 17 20 15 18 28 11 29 30 31 32 16 23 15 33 34 16 35 36 37 38 39 40 21 41 42 22 43 44 45 46 47 48 49 50 22 51 52 53 24 55 56 57 1.4855 0.9906 1.4848 0.991 1.2621 1.5658 1.5435 1.549 1.111 1.5785 1.5553 1.1161 1.5648 1.5479 1.1117 1.5471 1.5865 1.5527 1.573 1.5625 1.5541 1.5438 1.546 1.1134 1.5539 1.1072 1.106 1.1059 1.1089 1.5629 1.5453 1.5439 1.1076 1.1115 1.5653 1.1039 1.1067 1.1094 1.1095 1.1032 1.1078 1.547 1.1081 1.1071 1.5438 1.1113 1.1089 1.1029 1.1053 1.1022 1.1039 1.1052 1.1042 1.5375 1.1074 1.106 1.1124 1.5221 1.1071 1.1018 1.102 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-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 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 12 22 5 5 5 6 6 13 4 4 4 8 8 10 4 4 4 7 7 14 6 6 6 11 11 12 5 5 5 9 9 17 8 8 8 15 15 18 5 5 5 11 11 29 7 7 7 10 10 31 1 1 1 7 7 16 4 4 4 15 15 33 6 6 6 16 16 35 9 9 9 13 13 37 12 12 12 14 14 39 8 8 8 21 21 41 9 9 9 22 22 43 7 7 7 45 45 46 8 8 8 48 48 49 17 17 17 22 22 51 2 2 2 18 18 21 3 3 12 23 23 23 55 55 56 1 2 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 23 23 23 24 24 24 24 24 24 54 58 6 13 25 13 25 25 8 10 26 10 26 26 7 14 27 14 27 27 11 12 19 12 19 19 9 17 20 17 20 20 15 18 28 18 28 28 11 29 30 29 30 30 10 31 32 31 32 32 7 16 23 16 23 23 15 33 34 33 34 34 16 35 36 35 36 36 13 37 38 37 38 38 14 39 40 39 40 40 21 41 42 41 42 42 22 43 44 43 44 44 45 46 47 46 47 47 48 49 50 49 50 50 22 51 52 51 52 52 18 21 53 21 53 53 12 24 24 55 56 57 56 57 57 108.2003 108.3993 108.6357 111.1604 109.1204 111.1296 108.9861 107.7648 112.5039 111.4661 105.9189 113.8682 105.725 106.6801 113.6452 119.3514 106.6149 103.9096 105.374 106.9953 108.4232 99.2466 113.0292 116.1781 110.5062 109.1018 107.1423 109.8194 111.1288 106.9209 112.1486 109.5615 112.4935 112.6828 105.4589 112.0874 107.0757 106.4579 113.5102 109.8513 109.5236 109.2553 108.0697 106.3698 110.7235 108.9076 111.0076 109.801 108.8436 107.4976 106.1877 111.1882 108.7628 103.4179 113.7136 113.305 112.3088 109.7393 108.6755 110.2211 108.9956 106.7277 104.0401 112.1358 110.762 112.0166 110.7278 107.2164 110.9824 109.4612 110.2217 109.7963 109.9852 106.2825 106.8119 109.2323 110.0872 112.1276 111.679 106.9055 113.7411 108.6471 110.1935 108.3369 108.5104 107.1956 112.2446 109.3506 110.6425 109.5233 108.9221 105.9592 112.6956 110.6688 111.0113 106.9831 107.8717 107.3706 112.3281 110.637 111.8073 107.5862 107.2034 107.0164 112.6674 110.5437 109.8396 108.3346 108.3239 106.9387 110.9139 105.858 108.7927 111.7149 109.7334 109.7269 121.0576 121.3901 117.552 109.7597 111.4662 109.4511 106.2972 108.3353 111.4339 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D210 D211 D212 D213 D214 D215 54 54 54 58 58 58 6 6 6 13 13 13 25 25 25 5 5 5 13 13 13 25 25 25 5 5 5 6 6 6 25 25 25 4 4 4 10 10 10 26 26 26 4 4 4 8 8 8 26 26 26 4 4 4 14 14 14 27 27 27 4 4 4 7 7 7 27 27 27 6 6 6 12 12 12 19 19 19 6 6 6 11 11 11 19 19 19 6 6 6 11 11 11 12 12 12 5 5 5 17 17 17 20 20 20 5 5 5 9 9 9 20 20 20 5 5 5 9 9 9 17 17 17 8 8 8 18 18 18 28 28 28 8 8 8 15 15 15 28 28 28 5 5 5 29 29 29 30 30 30 1 1 1 7 7 7 23 23 23 1 1 7 7 16 16 4 4 4 33 33 33 34 34 34 6 6 6 35 35 35 36 36 36 8 8 8 41 41 41 42 42 42 9 9 9 43 43 43 44 44 44 17 17 17 51 51 51 52 52 52 3 3 3 12 12 1 1 1 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 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 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 23 23 23 23 23 12 12 12 22 22 22 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 13 13 13 13 13 13 13 13 13 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 14 14 14 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 19 19 19 19 19 19 19 19 19 9 9 9 9 9 9 9 9 9 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 16 16 16 23 23 23 23 23 23 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 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 24 24 24 24 24 7 16 23 18 21 53 8 10 26 8 10 26 8 10 26 7 14 27 7 14 27 7 14 27 15 33 34 15 33 34 15 33 34 9 17 20 9 17 20 9 17 20 11 29 30 11 29 30 11 29 30 11 12 19 11 12 19 11 12 19 16 35 36 16 35 36 16 35 36 10 31 32 10 31 32 10 31 32 1 16 23 1 16 23 1 16 23 45 46 47 45 46 47 45 46 47 15 18 28 15 18 28 15 18 28 21 41 42 21 41 42 21 41 42 48 49 50 48 49 50 48 49 50 13 37 38 13 37 38 13 37 38 22 43 44 22 43 44 22 43 44 7 31 32 7 31 32 7 31 32 14 39 40 14 39 40 14 39 40 3 24 3 24 3 24 9 37 38 9 37 38 9 37 38 12 39 40 12 39 40 12 39 40 22 51 52 22 51 52 22 51 52 2 21 53 2 21 53 2 21 53 2 18 53 2 18 53 2 18 53 55 56 57 55 56 -156.0427 -44.2234 81.2134 55.6723 177.0251 -65.1148 177.6568 -53.0314 62.6187 55.0776 -175.6106 -59.9605 -63.6383 65.6735 -178.6763 58.2162 -178.603 -57.4211 -179.186 -56.0051 65.1768 -60.5733 62.6075 -176.2106 -52.7527 -175.7201 67.9159 -173.8801 63.1524 -53.2115 66.7747 -56.1927 -172.5567 -56.3787 -172.1593 66.4529 175.5624 59.7818 -61.606 58.7766 -57.004 -178.3918 53.2373 -69.4063 174.1104 -178.1738 59.1826 -57.3007 -61.9445 175.412 58.9287 -59.9785 178.33 62.8961 168.746 47.0545 -68.3793 56.388 -65.3035 179.2626 -162.1413 76.6008 -43.1309 -34.3122 -155.5702 84.6981 76.8674 -44.3905 -164.1222 55.6209 -65.2053 176.6319 166.2594 45.4332 -72.7295 -68.7685 170.4053 52.2426 75.6485 -41.4917 -164.7918 -40.2527 -157.3929 79.3069 -165.9384 76.9215 -46.3787 64.1917 -176.0624 -56.9376 -174.0987 -54.3527 64.772 -45.1975 74.5485 -166.3268 57.9843 -174.1242 -58.3915 175.6759 -56.4327 59.3 -64.2125 63.6789 179.4116 171.2965 50.5561 -66.6095 55.3759 -65.3645 177.4699 -66.3804 172.8792 55.7136 -53.3154 66.9298 -173.8936 66.5831 -173.1717 -53.995 -174.854 -54.6088 64.5679 -57.9781 -179.3255 64.1195 173.8171 52.4697 -64.0853 57.4256 -63.9218 179.5233 56.55 178.3068 -65.3525 -175.3455 -53.5887 62.7521 -58.582 63.1749 179.5156 -54.7277 65.567 -177.0116 68.2442 -171.4611 -54.0397 -176.4153 -56.1206 61.3007 -91.9648 146.5582 29.4605 21.6049 -99.8721 143.0302 145.1743 23.6973 -93.4004 -151.3629 28.8462 90.5509 -89.24 -27.1713 153.0379 54.1811 175.3315 -68.0541 176.8771 -61.9725 54.6418 -66.3026 54.8478 171.4621 7.4328 127.058 -112.9785 128.7703 -111.6045 8.359 -111.6009 8.0243 127.9878 -54.2665 67.1034 -175.123 66.6478 -171.9823 -54.2087 -177.2864 -55.9165 61.8572 66.1176 -51.726 -173.6533 -55.5406 -173.3842 64.6885 -171.0046 71.1519 -50.7754 -70.5143 50.3203 172.2514 166.8677 -72.2977 49.6334 51.2049 172.0396 -66.0293 97.7158 -144.7899 -21.0582 -82.4941 35.0003 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 300.2228999999998 AuxInfo=1/0/N:24,20,19,15,13,21,10,14,17,11,16,18,23,9,22,4,5,6,8,7,12,3,2,1/CRV:13.3,22.1/rA:58OOO1CCCCCCCCCCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s5;s8;s5;s7s10;s1s7;s4;s6;s9s13;s12s14;s8;s9;s7;s8;s17;s2s18s21;s3s12;s23;s4;s5;s6;s9;s10;s10;s11;s11;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s1;s24;s24;s24;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6037926 0.1219850 0.1147564 -9.93668 -9.90841 -9.89784 -9.88697 -9.88689 -9.88560 -9.88388 -9.88331 -9.88271 -9.88211 -9.88074 -9.87997 -9.87870 -9.87763 -9.87695 -9.87685 -9.87528 -9.87368 -9.87030 -0.97215 -0.95329 -0.93752 -0.78698 -0.76478 -0.72181 -0.71178 -0.69042 -0.68226 -0.67200 -0.65377 -0.64087 -0.62206 -0.61010 -0.60709 -0.56201 -0.54893 -0.54060 -0.53321 -0.50608 -0.50163 -0.48872 -0.47880 -0.47116 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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 1.7098 1.3201 -0.6781 2.2640 -149.8779 -143.5496 -149.4472 7.2829 16.6103 -5.4259 -2.2530 4.0753 -1.8223 7.2829 16.6103 -5.4259 106.5162 -3.2153 -15.2014 -16.9113 38.7609 -77.3915 -14.3622 14.9071 -3.6654 -14.9160 -10135.4044 -1751.7886 -934.2860 276.3178 464.1250 -15.8657 -3.2421 17.4979 -19.0576 -1904.9151 -1828.0024 -445.4229 -135.0929 -24.6674 13.3475 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.2228999999998 AuxInfo=1/0/N:24,20,19,15,13,21,10,14,17,11,16,18,23,9,22,4,5,6,8,7,12,3,2,1/CRV:13.3,22.1/rA:58OOO1CCCCCCCCCCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s5;s8;s5;s7s10;s1s7;s4;s6;s9s13;s12s14;s8;s9;s7;s8;s17;s2s18s21;s3s12;s23;s4;s5;s6;s9;s10;s10;s11;s11;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s1;s24;s24;s24;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5837681 0.1203804 0.1133458 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= 292 293 294 294 294 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 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= 19820 LenP2D= 61973. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 6.69D-04 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= 290 290 290 290 292 MxSgAt= 58 MxSgA2= 58. 1 Closed 1 0 1 -1044.27274040363 -1044.50020493800 -0.227464534368 -1044.81597181730 -0.315766879301 -1044.82188621604 -0.005914398741 -1044.89293143052 -0.071045214479 -1044.89584501425 -0.002913583726 -1044.89595477909 -0.000109764847 -1044.89597957350 -0.000024794408 -1044.89609637035 -0.000116796853 -1044.89609695531 -0.000000584956 -1044.89609701050 -0.000000055191 -1044.89609745019 -0.000000439687 -1044.89609750372 -0.000000053533 -1044.89609750480 -0.000000001083 -1044.89609750489 -0.000000000091 -1044.89609750483 0.000000000065 -1044.89609750 16 1.040849379607e+03 -7.131656563661e+03 2.697362873102e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1147296721. IVT= 307570 IEndB= 307570 NGot= 2818572288 MDV= 1686027228 LenX= 1686027228 LenY= 1685931923 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= 47586 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.72691986e-01 5.19352209e-01 -2.66792254e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.027881712 -0.013907089 -0.031288625 -0.008436908 -0.018005768 -0.029826904 -0.027859984 0.015867077 0.036396819 0.001127160 -0.002910638 -0.006670431 0.000519799 -0.000428060 0.005780343 0.007786481 0.005021321 0.004884835 0.013217657 -0.007489412 -0.000713785 -0.002033519 -0.002922859 0.002314883 0.002191219 0.003147289 0.004424059 0.001071053 0.004567830 0.001248345 -0.000568629 -0.002552921 -0.002053089 -0.011738858 0.012098433 0.013017588 -0.000844914 0.000672100 0.002430574 0.003252059 0.008311661 -0.001140875 0.000087452 -0.001940282 -0.002392894 0.000721271 0.011538577 0.008488041 -0.002988076 0.002841594 -0.000745699 -0.005931475 -0.003528682 0.004893507 -0.002129712 0.002477583 -0.003793368 0.000008821 0.001332835 -0.001829761 -0.003281061 -0.001005294 -0.005177502 0.002756935 0.002487173 0.020568692 0.007957702 -0.015772400 -0.008586930 -0.006329253 -0.009018609 0.007951948 -0.000740659 -0.000972432 0.009864727 0.001928318 0.002147647 -0.008657991 -0.001134360 -0.005450477 -0.005431208 -0.001444161 -0.003647178 -0.007079032 0.000819703 -0.000540938 0.008349944 0.004104160 -0.004999758 -0.002504552 -0.003193050 0.002698953 -0.006512029 -0.003796616 -0.007485318 0.003109927 -0.005442965 0.005591392 0.001737361 -0.000791277 -0.000548793 -0.008615939 0.002747912 0.005349538 -0.002056221 0.002183800 0.002316360 0.006251647 0.005696019 0.005583654 -0.002482859 0.000781905 0.000394405 0.008358601 -0.006887133 -0.004285261 0.002539672 -0.004806101 -0.000819487 -0.006144285 -0.000919318 0.001345241 -0.006884812 -0.004213593 -0.005165350 0.003221518 0.004279066 0.007030718 -0.002480002 0.000887839 0.001214823 0.008288074 -0.004521806 0.004207973 0.001092057 -0.004236299 -0.004209336 0.000813805 0.007105780 -0.000353856 -0.000498765 -0.004384851 0.005671225 0.002294756 -0.003259358 -0.005958306 0.000885447 0.007323202 0.000550451 0.001107652 0.003077484 0.001128347 0.006540572 0.005372147 -0.003608797 -0.002742896 0.009911074 -0.000707522 0.009718670 -0.009454668 0.006577815 -0.009520719 -0.000597467 -0.003053056 -0.008237755 0.006425536 -0.001882716 -0.007939978 -0.005918617 -0.000905279 0.003444993 0.006661425 0.011903860 -0.008010150 0.036396819 0.007817297 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1044.91585342116 -1044.91588109543 -0.000027674277 -1044.91587786073 0.000003234700 -1044.91588160064 -0.000003739912 -1044.91588172013 -0.000000119485 -1044.91588172452 -0.000000004386 -1044.91588172497 -0.000000000458 -1044.91588172505 -0.000000000079 -1044.91588173 8 1.039459494694e+03 -7.085177184204e+03 2.675038538718e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1147296721. IVT= 307570 IEndB= 307570 NGot= 2818572288 MDV= 1686027228 LenX= 1686027228 LenY= 1685931923 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= 47586 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.766432 -18.754985 -18.749669 -9.985433 -9.960948 -9.942814 -9.911409 -9.900608 -9.896008 -9.893339 -9.889647 -9.889353 -9.888951 -9.888497 -9.888316 -9.887530 -9.884415 -9.883353 -9.883265 -9.881870 -9.881559 -9.877572 -9.876522 -9.874652 -0.952647 -0.932846 -0.915524 -0.780413 -0.760258 -0.718269 -0.706598 -0.685280 -0.679886 -0.668529 -0.649657 -0.637220 -0.618105 -0.607509 -0.602489 -0.559521 -0.545906 -0.538090 -0.528554 -0.502714 -0.496015 -0.478136 -0.472055 -0.464596 -0.438642 -0.432312 -0.424158 -0.418469 -0.410548 -0.406041 -0.402756 -0.389934 -0.389078 -0.380284 -0.376849 -0.372353 -0.366851 -0.359526 -0.355288 -0.352370 -0.348513 -0.338809 -0.333704 -0.332253 -0.324723 -0.322794 -0.318974 -0.313171 -0.310852 -0.305202 -0.302677 -0.296888 -0.292336 -0.291185 -0.289142 -0.282036 -0.277066 -0.272431 -0.268702 -0.263824 -0.259119 -0.255299 -0.251801 -0.241078 -0.233167 -0.225537 -0.208709 -0.190672 -0.068528 0.036823 0.045576 0.070883 0.079656 0.081770 0.084603 0.089795 0.090706 0.096782 0.105397 0.108500 0.111947 0.115448 0.118739 0.121711 0.124037 0.127657 0.131488 0.134921 0.136528 0.138297 0.144866 0.147765 0.152275 0.156175 0.160065 0.162732 0.166735 0.168161 0.173719 0.175852 0.179169 0.182789 0.184391 0.186952 0.192012 0.198510 0.200817 0.201820 0.205249 0.208836 0.214887 0.219374 0.219815 0.224786 0.228306 0.232017 0.234926 0.238532 0.244788 0.245239 0.251001 0.254898 0.261875 0.265650 0.270546 0.273979 0.279313 0.285366 0.292001 0.297275 0.302035 0.308513 0.314543 0.324481 0.336796 0.338039 0.339975 0.343250 0.355194 0.360769 0.363811 0.368855 0.370779 0.381161 0.383072 0.389516 0.393894 0.398296 0.407254 0.412734 0.418736 0.427799 0.429171 0.435894 0.448193 0.452474 0.459419 0.462315 0.468922 0.475245 0.480723 0.488028 0.489111 0.495293 0.499800 0.502730 0.514974 0.520384 0.534434 0.540290 0.545510 0.551134 0.552893 0.567644 0.580507 0.585580 0.592844 0.600892 0.613270 0.613902 0.636638 0.648965 0.657938 0.662040 0.680579 0.695679 0.708933 0.748111 0.755421 0.774004 0.787770 0.800165 0.813735 0.827962 0.839266 0.851113 0.862365 0.873986 0.878055 0.889550 0.894812 0.915425 0.928085 0.936564 0.945395 0.954963 0.974548 0.986641 0.995418 1.001239 1.004420 1.012127 1.019126 1.027389 1.033005 1.036613 1.043384 1.051315 1.071131 1.083759 1.090137 1.113899 1.115351 1.118928 1.122040 1.133551 1.138002 1.147336 1.154496 1.157428 1.164029 1.182733 1.184146 1.191110 1.205919 1.209285 1.212657 1.220888 1.246724 1.262395 1.273086 1.281943 1.297698 1.305148 1.316476 1.342619 1.364294 1.388604 1.408649 1.446728 1.454189 1.480272 1.509143 1.536860 1.566653 1.655711 1.690851 1.728951 1.748659 1.810876 22.423468 22.498833 22.548880 22.580904 22.606634 22.614983 22.620606 22.638449 22.644650 22.652833 22.668370 22.676930 22.692124 22.700939 22.717907 22.721258 22.725753 22.744318 22.763192 22.786149 22.804948 41.518050 41.562911 41.572947 29.117331 29.116656 29.118681 15.955132 15.958616 15.960664 15.958128 15.959211 15.956598 15.954530 15.956072 15.956996 15.957583 15.957545 15.957279 15.955954 15.956581 15.957603 15.956236 15.956748 15.956429 15.956720 15.955370 15.955506 2.564413 2.567100 2.511124 1.324740 1.360699 1.433167 1.332842 1.404999 1.565940 1.457507 1.438467 1.460051 1.511502 1.350215 1.384293 1.420432 1.382074 1.385884 1.409604 1.359058 1.525221 1.511437 1.296599 1.332146 1.213119 1.237236 1.192490 1.172340 1.072942 1.204243 1.051745 1.121168 1.103586 1.080816 1.189484 1.341779 1.183362 1.498958 1.163327 1.219824 1.349854 1.159887 1.153308 1.161070 1.386169 1.206719 1.287221 1.344044 1.375738 1.350590 1.470799 1.329604 1.488318 1.336125 1.382064 1.512799 1.220184 1.551465 1.346263 1.610422 1.385010 1.283938 1.513433 2.149451 1.632443 1.493344 2.132995 2.332388 2.062598 1.385494 1.364093 1.271374 1.322053 1.145061 1.158835 1.334324 1.145301 1.216052 1.345401 1.158129 1.226561 1.227206 1.166756 1.191877 1.091158 1.185104 1.225323 1.105160 1.160817 1.279069 1.138528 1.319054 1.221759 1.300936 1.392962 1.189533 1.347037 1.260454 1.334146 1.269674 1.353718 1.378009 1.126064 1.468745 1.358174 1.362319 1.292745 1.303546 1.423446 1.306623 1.453247 1.407237 1.426593 1.371103 1.383378 1.281793 1.409549 1.575245 1.773233 1.387084 1.412040 1.591968 1.540118 1.931270 1.598277 1.441875 1.529068 1.627350 1.664112 1.457269 1.512874 1.755011 1.549175 1.752861 1.546336 1.727492 1.826347 1.569496 1.885313 1.940784 2.005939 2.065740 1.823153 1.918471 2.206939 2.181816 2.101972 2.095097 2.082834 2.452347 2.464601 2.245095 2.184189 2.330180 2.045652 2.103406 2.179864 2.112355 2.016773 2.307507 2.296561 2.173158 1.976746 1.988776 2.087012 2.183723 2.022800 2.272993 1.947615 2.282988 2.297711 2.196466 1.967588 2.093191 2.118189 1.973693 2.047640 2.179894 2.038276 2.114966 2.179896 2.406522 2.140569 2.268178 2.289012 2.104073 2.166197 2.178711 1.962270 2.575267 2.104268 2.601475 2.607877 2.569226 2.519712 2.313300 2.732889 2.661357 2.771508 2.881565 2.836425 2.892665 2.852007 2.691579 2.930460 2.992185 2.938523 2.858894 2.930922 2.885509 2.796842 2.924319 3.054081 3.015955 2.972207 2.992257 2.639264 2.911029 2.880308 2.743878 2.828123 2.771332 2.732484 2.725586 2.740274 2.830410 2.911349 2.704789 2.850892 2.703560 2.755255 2.798677 2.832925 2.810536 2.791960 2.823430 2.803699 2.899382 2.690955 2.783471 2.767005 2.777837 2.790585 2.834795 2.883103 2.843244 2.854580 2.976728 2.968096 3.007529 2.927942 3.153259 3.393742 3.089115 3.160589 3.489648 3.333776 5.047035 4.781284 5.147412 57.421410 57.419440 57.416400 57.412909 57.409785 57.407762 57.396098 57.400396 57.409248 57.398739 57.394462 57.391377 57.387668 57.396041 57.386438 57.388158 57.380757 57.393837 57.402607 57.395258 57.403106 105.850270 105.842339 105.844460 1.039459494694D+03 PT7142.100S Wed Aug 9 15:54:08 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 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 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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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 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 1.13235 0.85940 0.94192 0.93835 1.21689 1.25169 0.96724 0.43408 0.45982 0.25890 1.13237 0.85946 0.94481 0.92617 1.29946 1.13545 0.99554 0.50123 0.36920 0.29195 1.13254 0.85913 0.97529 0.87519 1.11037 1.24205 1.01361 0.33008 0.39748 0.27440 1.17431 0.81390 0.71681 0.60917 0.86349 0.86080 0.89582 0.03436 0.03826 0.12168 1.17436 0.81392 0.71565 0.64035 0.85699 0.85412 0.89035 -0.00521 0.04648 0.13370 1.17433 0.81388 0.71630 0.62525 0.86864 0.84043 0.90912 0.03423 0.02432 0.13552 1.17441 0.81380 0.72110 0.55159 0.82212 0.88068 0.85481 -0.06104 -0.00256 -0.11387 1.17439 0.81382 0.71300 0.59467 0.85616 0.85821 0.84453 -0.02903 -0.06729 -0.18216 1.17432 0.81402 0.71831 0.57847 0.85307 0.86185 0.90220 -0.03075 0.00158 0.12395 1.17426 0.81409 0.71615 0.68000 0.86138 0.89302 0.90862 0.09460 0.19434 0.20677 1.17427 0.81409 0.71742 0.67942 0.86200 0.87579 0.92585 0.11283 0.12773 0.23517 1.17453 0.81369 0.73685 0.58510 0.89972 0.88765 0.70495 0.06247 0.03193 -0.02811 1.17429 0.81412 0.71954 0.66179 0.86817 0.89020 0.90005 0.08233 0.18957 0.20732 1.17428 0.81417 0.71971 0.64787 0.84276 0.89843 0.91920 0.09045 0.17871 0.26829 1.17428 0.81412 0.71768 0.66667 0.87145 0.88361 0.90676 0.11331 0.14634 0.19877 1.17429 0.81413 0.71981 0.64593 0.89488 0.83373 0.92944 0.16084 0.08413 0.28346 1.17428 0.81412 0.71981 0.66917 0.85904 0.88598 0.91592 0.07659 0.15983 0.24169 1.17429 0.81409 0.72020 0.66746 0.87799 0.87872 0.90839 0.11802 0.13408 0.29228 1.17421 0.81422 0.71885 0.73864 0.92874 0.92561 0.86586 0.23845 0.26636 0.15750 1.17422 0.81420 0.71814 0.75538 0.91893 0.91961 0.87684 0.25708 0.26571 0.17261 1.17427 0.81415 0.72255 0.63992 0.87052 0.88296 0.91534 0.09083 0.13287 0.20838 1.17449 0.81406 0.73881 0.59563 0.93361 0.90226 0.68796 0.16122 0.07247 -0.00613 1.17470 0.81365 0.79405 0.38609 0.80777 0.86427 0.75744 0.11316 0.07649 0.10064 1.17420 0.81425 0.72609 0.71173 0.93651 0.87505 0.92536 0.22859 0.16493 0.21459 0.51880 0.25065 0.51396 0.28992 0.51400 0.22771 0.51386 0.27621 0.51759 0.26502 0.51697 0.26697 0.51092 0.24119 0.51594 0.29258 0.51698 0.26980 0.51368 0.28482 0.51707 0.26555 0.51594 0.24670 0.51435 0.29809 0.51502 0.28079 0.50909 0.21867 0.51417 0.28180 0.51257 0.25566 0.51682 0.27941 0.51341 0.28645 0.51303 0.27900 0.51243 0.24082 0.51143 0.26349 0.51432 0.25451 0.51418 0.26273 0.51252 0.26418 0.51433 0.26713 0.51459 0.28240 0.51183 0.26904 0.51952 0.28487 0.48881 0.17927 0.50188 0.25923 0.50656 0.22110 0.50576 0.25069 0.49187 0.17698 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 O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.460651 -0.455642 -0.210139 -0.128591 -0.120723 -0.142007 0.358964 0.423706 0.002990 -0.543234 -0.524557 0.131226 -0.507382 -0.553879 -0.492989 -0.540655 -0.516431 -0.585507 -0.828432 -0.872719 -0.451791 -0.074361 0.111734 -0.771304 0.230554 0.196116 0.258295 0.209926 0.217396 0.216056 0.247882 0.191475 0.213219 0.201500 0.217377 0.237358 0.187563 0.204194 0.272240 0.204033 0.231774 0.203772 0.200140 0.207967 0.246754 0.225079 0.231162 0.223089 0.223306 0.218542 0.203008 0.219132 0.195604 0.331928 0.238893 0.272345 0.243545 0.331149 0.00000 6.64022236e-01 6.07289739e-01 -3.40064858e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6878 1.5436 -0.8644 2.4451 -153.2051 -144.2362 -148.4290 7.7437 17.0073 -6.0115 -4.5817 4.3873 0.1944 7.7437 17.0073 -6.0115 114.7188 -2.9787 -21.5619 -21.0197 37.9465 -73.7598 -16.6098 17.9746 -3.5565 -16.2113 -10497.6248 -1795.2541 -957.6273 291.9885 479.8603 -6.6392 -12.9425 28.5439 -36.6887 -1933.0608 -1838.7284 -460.3606 -143.3211 -13.4540 17.0336 0 -1044.9158817 9.841E-9 2.652E-5 -3.4063605,3.2618272,0.1445332,5.757288,12.6445476,-4.469392 C01 [X(C21H34O3)] 0.6640222 0.6072897 -0.3400649 @ 0.000040366 0.000084651 0.000028639 -0.000018128 0.000022848 0.000030014 0.000026328 0.000003088 -0.000066922 -0.000035541 -0.000027583 0.000004247 -0.000038210 -0.000018106 -0.000013260 0.000043232 0.000061273 0.000007460 -0.000031592 -0.000051116 -0.000002656 0.000012978 -0.000025936 0.000049215 0.000033032 0.000043436 -0.000018320 -0.000013349 0.000023886 -0.000032543 0.000006258 -0.000019344 -0.000000941 0.000018690 -0.000037248 -0.000025549 0.000041741 0.000033694 -0.000003567 -0.000039548 -0.000057230 -0.000038227 -0.000026528 -0.000018576 -0.000012163 0.000061876 0.000102132 -0.000029971 0.000042348 0.000001278 -0.000002895 -0.000051358 0.000004867 -0.000006024 0.000011170 0.000015363 0.000029366 0.000015373 0.000013967 0.000004719 -0.000040276 -0.000048123 0.000040606 0.000027934 0.000006162 -0.000038698 -0.000098733 0.000001801 0.000034490 0.000062699 -0.000025306 0.000078599 -0.000004148 -0.000003462 -0.000009598 -0.000000969 -0.000002983 0.000019488 -0.000001968 0.000002550 0.000000262 0.000006373 -0.000014209 0.000007803 -0.000017638 0.000003481 0.000001810 -0.000012923 0.000013223 0.000018289 -0.000003004 0.000004013 0.000009537 0.000000992 0.000021310 -0.000002511 0.000017177 -0.000020115 -0.000007487 -0.000003982 -0.000009943 0.000003362 0.000006918 -0.000002132 0.000002399 0.000007264 0.000002844 -0.000011008 -0.000003419 -0.000017332 0.000004133 0.000008376 0.000002803 -0.000008335 -0.000001350 -0.000003805 -0.000003507 0.000019250 -0.000018768 0.000018614 -0.000005619 -0.000005959 0.000015342 0.000003764 0.000006098 -0.000000361 -0.000002498 -0.000019887 0.000013976 0.000012483 -0.000025725 0.000012034 0.000011303 -0.000005418 -0.000008993 0.000004744 0.000005596 -0.000008651 -0.000003144 0.000013761 0.000003458 0.000007632 -0.000009397 -0.000014045 0.000002398 0.000015752 -0.000007284 -0.000002707 -0.000010486 -0.000010095 -0.000000947 -0.000000242 -0.000004939 -0.000008093 -0.000003977 0.000011586 -0.000020098 -0.000002605 -0.000009341 -0.000040498 -0.000043233 -0.000001397 -0.000037663 0.000010743 0.000002096 -0.000017481 0.000036171 -0.000022404 0.000003580 0.000027759 -0.000030849 0.000025132 -0.000036301 0.000001000 300.2228999999998 AuxInfo=1/0/N:24,20,19,15,13,21,10,14,17,11,16,18,23,9,22,4,5,6,8,7,12,3,2,1/CRV:13.3,22.1/rA:58OOO1CCCCCCCCCCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s5;s8;s5;s7s10;s1s7;s4;s6;s9s13;s12s14;s8;s9;s7;s8;s17;s2s18s21;s3s12;s23;s4;s5;s6;s9;s10;s10;s11;s11;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s1;s24;s24;s24;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000111243 EM64L-G09RevD.01 9-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 168 C1[X(C21H34O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 300.2228999999998 0 1 AuxInfo=1/0/N:24,20,19,15,13,21,10,14,17,11,16,18,23,9,22,4,5,6,8,7,12,3,2,1/CRV:13.3,22.1/rA:58OOO1CCCCCCCCCCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s5;s8;s5;s7s10;s1s7;s4;s6;s9s13;s12s14;s8;s9;s7;s8;s17;s2s18s21;s3s12;s23;s4;s5;s6;s9;s10;s10;s11;s11;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s1;s24;s24;s24;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8947.inp" -scrdir="/scratch/" chk=000111243-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 000111243 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000139 0.000037 0.038697 0.006902 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.732211e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2325.7632532942 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 C21H34O3 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 0 300.2228999999998 AuxInfo=1/0/N:24,20,19,15,13,21,10,14,17,11,16,18,23,9,22,4,5,6,8,7,12,3,2,1/CRV:13.3,22.1/rA:58OOO1CCCCCCCCCCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s5;s8;s5;s7s10;s1s7;s4;s6;s9s13;s12s14;s8;s9;s7;s8;s17;s2s18s21;s3s12;s23;s4;s5;s6;s9;s10;s10;s11;s11;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s1;s24;s24;s24;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5837680 0.1203804 0.1133458 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= 19820 LenP2D= 61973. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 6.69D-04 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= 290 290 290 290 292 MxSgAt= 58 MxSgA2= 58. 1 Closed 1 0 1 -1044.31611417167 -1044.53123628872 -0.215122117047 -1044.80087253682 -0.269636248102 -1043.73710840799 1.063764128829 -1044.78944175373 -1.052333345744 -1044.91519702789 -0.125755274154 -1044.91549395743 -0.000296929546 -1044.91576602309 -0.000272065655 -1044.91577849911 -0.000012476021 -1044.91589818320 -0.000119684094 -1044.91590708337 -0.000008900168 -1044.91590469728 0.000002386085 -1044.91590744148 -0.000002744195 -1044.91590753553 -0.000000094051 -1044.91590753671 -0.000000001177 -1044.91590753694 -0.000000000232 -1044.91590753690 0.000000000043 -1044.91590754 17 1.039459350872e+03 -7.085177037091e+03 2.675038525388e+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= 770000000 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= 2.25D+02 2.46D+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= 3.25D+01 1.19D+00. 174 vectors produced by pass 2 Test12= 1.99D-14 1.00D-09 XBig12= 4.13D-02 1.55D-02. 174 vectors produced by pass 3 Test12= 1.99D-14 1.00D-09 XBig12= 1.19D-05 2.21D-04. 76 vectors produced by pass 4 Test12= 1.99D-14 1.00D-09 XBig12= 5.82D-10 1.74D-06. 4 vectors produced by pass 5 Test12= 1.99D-14 1.00D-09 XBig12= 4.66D-14 2.39D-08. 3 vectors produced by pass 6 Test12= 1.99D-14 1.00D-09 XBig12= 1.28D-15 2.05D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 779 with 177 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 223.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 272.692 2.917 210.688 -0.631 -0.733 187.499 372.430 -1.364 352.532 -13.324 9.111 369.348 (Enter /mnt/data/applications/G09/g09/l716.exe) PT13229.700S Wed Aug 9 16:49:29 2017 -18.76643 -18.75498 -18.74967 -9.98543 -9.96095 -9.94281 -9.91141 -9.90061 -9.89601 -9.89334 -9.88965 -9.88935 -9.88895 -9.88850 -9.88832 -9.88753 -9.88442 -9.88335 -9.88327 -9.88187 -9.88156 -9.87757 -9.87652 -9.87465 -0.95265 -0.93284 -0.91552 -0.78041 -0.76026 -0.71827 -0.70660 -0.68528 -0.67989 -0.66853 -0.64966 -0.63722 -0.61810 -0.60751 -0.60249 -0.55952 -0.54591 -0.53809 -0.52855 -0.50271 -0.49601 -0.47813 -0.47205 -0.46460 -0.43864 -0.43231 -0.42416 -0.41847 -0.41055 -0.40604 -0.40276 -0.38993 -0.38908 -0.38028 -0.37685 -0.37235 -0.36685 -0.35953 -0.35529 -0.35237 -0.34851 -0.33881 -0.33370 -0.33225 -0.32472 -0.32279 -0.31897 -0.31317 -0.31085 -0.30520 -0.30268 -0.29689 -0.29234 -0.29119 -0.28914 -0.28204 -0.27707 -0.27243 -0.26870 -0.26382 -0.25912 -0.25530 -0.25180 -0.24108 -0.23317 -0.22554 -0.20871 -0.19067 -0.06853 0.03682 0.04558 0.07088 0.07966 0.08177 0.08460 0.08980 0.09070 0.09678 0.10540 0.10850 0.11195 0.11545 0.11874 0.12171 0.12404 0.12766 0.13149 0.13492 0.13653 0.13830 0.14487 0.14777 0.15227 0.15617 0.16006 0.16273 0.16674 0.16816 0.17372 0.17585 0.17917 0.18279 0.18439 0.18695 0.19201 0.19851 0.20082 0.20182 0.20525 0.20884 0.21489 0.21937 0.21981 0.22479 0.22831 0.23202 0.23493 0.23853 0.24479 0.24524 0.25100 0.25490 0.26188 0.26565 0.27054 0.27398 0.27931 0.28537 0.29200 0.29727 0.30203 0.30851 0.31454 0.32448 0.33679 0.33804 0.33997 0.34325 0.35519 0.36077 0.36381 0.36885 0.37078 0.38116 0.38307 0.38952 0.39389 0.39829 0.40725 0.41273 0.41874 0.42780 0.42917 0.43589 0.44819 0.45247 0.45942 0.46231 0.46892 0.47524 0.48072 0.48803 0.48911 0.49530 0.49980 0.50273 0.51497 0.52038 0.53443 0.54029 0.54551 0.55113 0.55289 0.56764 0.58051 0.58558 0.59283 0.60089 0.61326 0.61390 0.63663 0.64896 0.65793 0.66204 0.68058 0.69567 0.70892 0.74811 0.75542 0.77401 0.78777 0.80016 0.81374 0.82796 0.83926 0.85111 0.86237 0.87398 0.87805 0.88955 0.89481 0.91543 0.92808 0.93656 0.94539 0.95496 0.97455 0.98664 0.99542 1.00123 1.00442 1.01213 1.01913 1.02739 1.03300 1.03661 1.04339 1.05131 1.07113 1.08376 1.09014 1.11390 1.11535 1.11893 1.12204 1.13355 1.13800 1.14733 1.15449 1.15743 1.16403 1.18273 1.18415 1.19111 1.20592 1.20929 1.21266 1.22089 1.24672 1.26240 1.27309 1.28194 1.29770 1.30515 1.31648 1.34262 1.36430 1.38860 1.40865 1.44673 1.45419 1.48027 1.50914 1.53686 1.56666 1.65570 1.69086 1.72895 1.74866 1.81088 22.42347 22.49883 22.54888 22.58090 22.60663 22.61498 22.62061 22.63845 22.64465 22.65283 22.66837 22.67693 22.69212 22.70094 22.71791 22.72126 22.72575 22.74432 22.76319 22.78615 22.80495 41.51805 41.56291 41.57295 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 O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.460662 -0.455641 -0.210147 -0.128540 -0.120839 -0.141940 0.358887 0.423709 0.002863 -0.543185 -0.524599 0.131302 -0.507389 -0.553878 -0.492961 -0.540686 -0.516415 -0.585490 -0.828438 -0.872704 -0.451785 -0.074359 0.111745 -0.771311 0.230550 0.196141 0.258265 0.209968 0.217407 0.216055 0.247901 0.191484 0.213214 0.201502 0.217377 0.237363 0.187561 0.204199 0.272235 0.204027 0.231773 0.203771 0.200145 0.207977 0.246756 0.225082 0.231171 0.223091 0.223306 0.218543 0.203005 0.219131 0.195598 0.331922 0.238896 0.272351 0.243544 0.331149 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 O C C C C C C C C C C C C C C C C C C C C C -0.128739 -0.124491 -0.210147 0.102010 0.075302 0.116325 0.358887 0.423709 0.212831 -0.109723 -0.085214 0.131302 -0.092674 -0.099137 -0.101201 -0.064424 -0.080871 -0.177367 -0.125429 -0.207764 -0.029649 0.121239 0.111745 -0.016519 0.00000 6.66376144e-01 5.96013513e-01 -3.55174087e-01 2.72691815e+02 2.91698359e+00 2.10688191e+02 -6.31037247e-01 -7.32794650e-01 1.87499297e+02 -11.5630 -0.0007 -0.0007 0.0002 6.2527 10.8012 37.9069 47.1783 70.8634 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 37.7669 47.1363 70.8595 81.5666 93.0130 110.2475 113.6578 131.0340 159.3279 166.6223 174.6413 203.7525 220.2981 225.3347 241.1306 252.2592 261.6683 267.1917 273.6086 280.7765 290.9964 303.9649 324.1883 341.0583 343.6706 352.6005 378.3904 394.2552 398.6489 411.1049 423.0144 434.6664 438.0806 465.8825 474.1178 495.1015 515.7506 533.3002 543.0809 566.7634 582.7721 621.3395 642.0037 686.8817 688.9021 718.8577 786.2544 794.0617 802.5925 815.1821 819.7339 840.8008 863.4370 880.6577 895.7969 906.6775 918.2895 922.3398 931.6634 944.2940 959.7760 967.3669 974.7256 981.8559 988.9130 999.3398 1005.7669 1016.4533 1023.3951 1030.9921 1048.7248 1056.4629 1058.0165 1075.9589 1081.5655 1094.5047 1106.4238 1113.0838 1119.4794 1123.3980 1132.4593 1143.7046 1156.3030 1158.3401 1166.6329 1178.0161 1194.1266 1205.3586 1208.9762 1214.9133 1215.2437 1234.5106 1235.8336 1249.1397 1256.9783 1271.6152 1281.4459 1282.2404 1287.7098 1297.2529 1298.9592 1306.8595 1316.1071 1319.1662 1323.7275 1331.8373 1335.0532 1338.5140 1340.5595 1348.8245 1353.8615 1358.4890 1368.1534 1371.2036 1372.0055 1385.8210 1393.7153 1404.4939 1437.8910 1444.2303 1451.4422 1456.5826 1458.4726 1463.7816 1466.8299 1469.2362 1473.1513 1475.9754 1478.1863 1487.6615 1490.2318 1492.3966 1495.9582 1610.2236 2910.6203 2936.5598 2941.6203 2945.8236 2950.3763 2957.6099 2963.2201 2967.9887 2969.4688 2976.5064 2983.0268 2987.7041 2988.2011 2991.0895 2993.3029 2993.7306 2996.5398 3007.4619 3013.6418 3024.4770 3030.2434 3037.3290 3050.5218 3050.6519 3053.3455 3071.6692 3072.1476 3078.9985 3079.6821 3080.6672 3096.7567 3125.8928 3554.7557 3558.6862 4.7191 4.0766 3.7720 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