Gaussian 09 GINC-KIMIK2124 CBGUSER 000025249 EM64L-G09RevD.01 29-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 296.2374999999998 0 1 AuxInfo=1/0/N:19,18,21,16,14,11,13,10,15,20,17,24,22,12,5,7,4,23,8,6,9,3,2,1/CRV:12.3,13.3,18.3,22.2/rA:56ONN2CCCCCCCCCCCCCCCCCCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s4;s4;s5;s7;s1s6;s6;s7s10;s8;s4;s5;s9s13;s12s14;s8;s6;s8;s12;s9;s17;s2s20s22;s3s22;s4;s5;s7;s10;s10;s11;s11;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s21;s1;s24;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7398.inp" -scrdir="/scratch/" chk=000025249.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000025249 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 16 14 14 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 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 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 22 24 9 54 3 23 56 24 5 6 13 25 7 14 26 9 10 18 8 11 27 12 17 19 15 21 11 28 29 30 31 16 20 32 15 33 34 16 35 36 37 38 39 40 22 41 42 43 44 45 46 47 48 23 49 50 51 52 53 23 24 55 1.4259 0.9725 1.3471 1.3605 1.0126 1.3384 1.5355 1.5441 1.5255 1.1006 1.561 1.5352 1.0947 1.5603 1.5377 1.5571 1.5739 1.5519 1.1019 1.5834 1.5746 1.5515 1.5526 1.534 1.5398 1.0964 1.0966 1.0935 1.096 1.533 1.5523 1.102 1.5399 1.0949 1.0959 1.5248 1.0963 1.0976 1.0963 1.0961 1.097 1.0961 1.4869 1.0978 1.0964 1.0925 1.0946 1.0964 1.0944 1.0929 1.0946 1.4803 1.0962 1.0963 1.097 1.0932 1.0957 1.3741 1.4067 1.0806 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 3 3 23 2 5 5 5 6 6 13 4 4 4 7 7 14 4 4 4 9 9 10 5 5 5 8 8 11 7 7 7 12 12 17 1 1 1 6 6 15 6 6 6 11 11 28 7 7 7 10 10 30 8 8 8 16 16 20 4 4 4 15 15 33 5 5 5 16 16 35 9 9 9 13 13 37 12 12 12 14 14 39 8 8 8 22 22 41 6 6 6 43 43 44 8 8 8 46 46 47 12 12 12 23 23 49 9 9 9 51 51 52 17 17 23 2 2 20 3 3 22 1 2 2 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 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 23 23 23 24 24 24 54 23 56 56 24 6 13 25 13 25 25 7 14 26 14 26 26 9 10 18 10 18 18 8 11 27 11 27 27 12 17 19 17 19 19 6 15 21 15 21 21 11 28 29 28 29 29 10 30 31 30 31 31 16 20 32 20 32 32 15 33 34 33 34 34 16 35 36 35 36 36 13 37 38 37 38 38 14 39 40 39 40 40 22 41 42 41 42 42 43 44 45 44 45 45 46 47 48 47 48 48 23 49 50 49 50 50 51 52 53 52 53 53 23 24 24 20 22 22 22 55 55 107.7823 113.2389 118.4097 128.3513 103.4212 113.1677 118.4694 106.0983 103.5107 108.8848 106.2954 108.8599 111.1767 108.9767 110.9535 109.7103 107.1276 100.6333 107.7327 113.2119 116.9389 109.7217 108.5508 112.2639 112.1702 106.1002 114.1166 106.1514 105.2496 107.8606 109.6551 111.0678 109.0311 111.0493 108.1549 112.3261 110.7349 105.237 103.18 115.2034 110.2668 111.8338 110.7195 110.5649 107.3701 109.6523 106.5122 113.2168 110.7332 109.7728 109.1525 107.5961 106.0758 112.7038 113.7667 106.449 110.2598 106.7578 106.3783 104.6314 111.8714 111.4861 111.1322 110.2861 107.476 112.3147 110.1126 109.8429 108.6531 109.088 106.6585 106.9571 111.4291 111.6408 110.0349 110.2768 106.5374 111.5959 109.654 110.6309 108.7238 109.7196 106.3614 112.0673 109.6001 110.6531 107.656 109.5429 107.1552 113.3246 112.3189 110.4211 106.7101 106.7024 106.99 112.127 112.5209 111.4542 106.8485 106.1291 107.3866 108.9511 110.7062 109.7206 109.6423 110.4439 107.3696 110.2755 113.0389 111.2142 107.7124 105.6483 108.6247 123.5008 132.2438 104.2501 126.7205 106.5085 126.7571 112.5804 118.7909 128.6286 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 54 54 54 23 56 3 3 56 56 2 2 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 14 14 14 26 26 26 4 4 4 7 7 7 26 26 26 4 4 4 10 10 10 18 18 18 4 4 4 9 9 9 18 18 18 4 4 4 9 9 9 10 10 10 5 5 5 11 11 11 27 27 27 5 5 5 8 8 8 27 27 27 7 7 7 17 17 17 19 19 19 7 7 7 12 12 12 19 19 19 7 7 7 12 12 12 17 17 17 1 1 1 6 6 6 21 21 21 1 1 1 6 6 6 15 15 15 6 6 6 28 28 28 29 29 29 8 8 8 20 20 20 32 32 32 8 8 8 16 16 16 32 32 32 4 4 4 33 33 33 34 34 34 5 5 5 35 35 35 36 36 36 8 8 41 41 42 42 12 12 49 49 50 50 17 17 24 24 17 17 23 23 1 1 1 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 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 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 20 20 20 20 20 20 22 22 22 22 22 22 22 22 9 9 9 3 3 23 23 23 23 24 24 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 7 7 7 7 7 7 7 7 7 14 14 14 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 18 18 18 18 18 18 18 18 18 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 15 15 15 15 15 15 15 15 15 21 21 21 21 21 21 21 21 21 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 20 20 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 23 24 24 24 24 6 15 21 24 24 20 22 20 22 22 55 7 14 26 7 14 26 7 14 26 9 10 18 9 10 18 9 10 18 15 33 34 15 33 34 15 33 34 8 11 27 8 11 27 8 11 27 16 35 36 16 35 36 16 35 36 1 15 21 1 15 21 1 15 21 11 28 29 11 28 29 11 28 29 43 44 45 43 44 45 43 44 45 12 17 19 12 17 19 12 17 19 10 30 31 10 30 31 10 30 31 16 20 32 16 20 32 16 20 32 22 41 42 22 41 42 22 41 42 46 47 48 46 47 48 46 47 48 13 37 38 13 37 38 13 37 38 51 52 53 51 52 53 51 52 53 7 30 31 7 30 31 7 30 31 14 39 40 14 39 40 14 39 40 23 49 50 23 49 50 23 49 50 9 37 38 9 37 38 9 37 38 12 39 40 12 39 40 12 39 40 23 24 23 24 23 24 2 22 2 22 2 22 2 20 2 20 3 55 3 55 -59.4478 -174.2206 66.6363 -0.1822 179.6898 179.0195 0.3071 -0.837 -179.5494 -0.0128 179.8991 59.0067 -178.4727 -60.6201 -179.5853 -57.0647 60.7879 -60.3292 62.1914 -179.956 175.4241 -61.6206 58.4168 45.9239 168.8792 -71.0834 -66.8556 56.0997 176.1371 -160.3856 79.1967 -41.1861 -34.1878 -154.6055 85.0117 80.4607 -39.9569 -160.3397 178.4355 -51.5052 62.9029 55.7804 -174.1603 -59.7522 -62.3948 67.6645 -177.9274 -176.0637 62.706 -54.4685 -54.7607 -175.991 66.8345 64.9694 -56.2609 -173.4354 -158.8042 -39.5124 80.7134 84.8986 -155.8096 -35.5838 -39.2457 80.0461 -159.7281 56.7789 -62.9175 179.2773 169.1008 49.4044 -68.4009 -66.1624 174.1412 56.336 -57.7968 63.2329 -177.4336 -169.3287 -48.2991 71.0345 61.7726 -177.1977 -57.8642 -54.7828 -173.395 67.1227 176.1652 57.553 -61.9293 60.7187 -57.8935 -177.3758 50.093 -72.8691 170.3416 179.1921 56.23 -60.5592 -64.8349 172.203 55.4138 55.0924 -178.4386 -61.6134 174.1029 -59.4282 57.3971 -66.8246 59.6444 176.4696 160.6011 41.1446 -76.8137 42.7155 -76.741 165.3008 -78.145 162.3985 44.4402 -178.2276 -57.7426 62.9558 -58.1994 62.2855 -177.0161 61.3976 -178.1175 -57.419 139.7118 19.4178 -99.574 19.3255 -100.9684 140.0398 -104.2262 135.4799 16.4881 58.3107 178.9448 -58.5516 -177.4024 -56.7683 65.7353 -61.1443 59.4898 -178.0066 -53.1558 70.6763 -174.6362 68.4904 -167.6775 -52.99 -176.1735 -52.3414 62.3461 -56.1001 -176.629 66.3652 175.5758 55.0469 -61.9589 60.422 -60.1069 -177.1127 44.0833 -76.5637 165.1077 171.824 51.177 -67.1517 -72.7831 166.5699 48.2413 8.8956 130.0769 -112.6832 129.8044 -109.0142 8.2256 -111.11 10.0714 127.3112 55.1607 176.2327 -67.8257 177.2242 -61.7039 54.2378 -66.8647 54.2073 170.1489 -16.2989 164.6818 104.2916 -74.7276 -139.5121 41.4686 166.1559 -15.3849 -72.5458 105.9133 45.5751 -135.9658 -179.5357 1.7525 -0.2847 -178.9966 179.3477 -0.5535 0.1914 -179.7097 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 336 336 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 21736 NPrTT= 108480 LenC2= 19101 LenP2D= 60194. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 6.28D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 336 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00055 0.00229 0.00262 0.00300 0.00343 0.00480 0.00503 0.00527 0.00581 0.00604 0.00799 0.01289 0.01336 0.01459 0.01577 0.01779 0.01915 0.02076 0.02141 0.02171 0.02546 0.02593 0.03078 0.03415 0.03443 0.03526 0.03846 0.03913 0.04170 0.04255 0.04310 0.04410 0.04507 0.04632 0.04692 0.04711 0.04753 0.04818 0.04861 0.04982 0.05025 0.05185 0.05214 0.05227 0.05246 0.05360 0.05372 0.05462 0.05494 0.05510 0.05566 0.05620 0.05642 0.05683 0.05774 0.05870 0.05952 0.06608 0.06939 0.07063 0.07294 0.07349 0.07746 0.08015 0.08181 0.08207 0.08283 0.08384 0.08631 0.08995 0.09409 0.09690 0.09785 0.09963 0.11047 0.11262 0.11977 0.12762 0.13145 0.13998 0.14165 0.15311 0.15630 0.15902 0.15973 0.15988 0.16000 0.16003 0.16004 0.16008 0.16021 0.16063 0.16266 0.16549 0.16931 0.17708 0.17905 0.18936 0.19458 0.21112 0.21235 0.22225 0.23872 0.24552 0.24777 0.25192 0.25792 0.26391 0.26858 0.26942 0.27325 0.27566 0.27730 0.28036 0.28124 0.28355 0.28681 0.28965 0.29032 0.29236 0.29590 0.31687 0.33035 0.33486 0.33554 0.33623 0.33704 0.33947 0.33959 0.34028 0.34048 0.34063 0.34071 0.34085 0.34086 0.34100 0.34103 0.34103 0.34117 0.34128 0.34138 0.34159 0.34199 0.34235 0.34273 0.34298 0.34363 0.34450 0.34482 0.34514 0.34595 0.34736 0.35742 0.36341 0.38870 0.42050 0.45421 0.46354 0.51837 0.52960 0.54560 0.59405 RFO step: Lambda=-1.34854911D-07. 1 2 3 0.00101326 0.00000133 0.00000000 0.00000122 0.00000015 0.00000015 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 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 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 2.80686 1.87471 2.63495 2.61805 1.92287 2.58988 2.91732 2.94992 2.93170 2.10642 2.95737 2.92356 2.09796 2.99129 2.92397 2.93772 2.98132 2.94325 2.11198 2.98377 2.96780 2.93524 2.95867 2.91888 2.93447 2.09526 2.09855 2.08985 2.09041 2.92273 2.94282 2.10347 2.95681 2.08679 2.09197 2.91275 2.09224 2.10048 2.08532 2.08741 2.09613 2.09633 2.85203 2.09991 2.09177 2.08399 2.08375 2.08678 2.08739 2.08672 2.08771 2.83384 2.09856 2.09540 2.08716 2.08799 2.09240 2.65172 2.70280 2.05845 1.89278 1.97229 2.06705 2.24384 1.80293 1.98648 2.07566 1.84619 1.81208 1.86066 1.87059 1.90752 1.94122 1.89759 1.92327 1.90722 1.88649 1.75912 1.88318 1.96024 2.04719 1.89053 1.91974 1.96805 1.96159 1.84008 1.98019 1.84572 1.85440 1.87888 1.89883 1.95690 1.89418 1.93628 1.89753 1.97504 1.85058 1.88055 1.80496 1.99536 1.95250 1.93820 1.91674 1.94016 1.89334 1.90581 1.86768 1.97696 1.92082 1.90922 1.90675 1.89041 1.85550 1.96713 1.97835 1.84841 1.91716 1.87571 1.87033 1.81982 1.96043 1.92525 1.95617 1.93576 1.86770 1.95390 1.91868 1.89787 1.91985 1.90917 1.86193 1.87211 1.88935 1.92663 1.95652 1.95022 1.86868 1.95792 1.90423 1.91288 1.91965 1.91250 1.85373 1.95595 1.89847 1.91411 1.91899 1.91930 1.85413 1.95372 1.95164 1.92439 1.88580 1.88339 1.86115 1.93387 1.96299 1.93724 1.88441 1.86398 1.87733 1.91100 1.91018 1.90114 1.93453 1.94986 1.85603 1.90122 1.95727 1.95267 1.88607 1.88425 1.87989 2.14004 2.30598 1.83702 2.23809 1.85485 2.19002 1.95768 2.07305 2.25246 -1.27142 3.04522 0.95210 -0.00136 3.13846 3.12159 0.00218 -0.01800 -3.13742 0.00000 -3.14101 0.99328 3.12070 -1.08726 3.13731 -1.01845 1.05678 -1.04361 1.08381 -3.12414 3.07231 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2.61795 1.92286 2.58989 2.91730 2.94985 2.93171 2.10641 2.95741 2.92359 2.09794 2.99141 2.92395 2.93758 2.98129 2.94319 2.11194 2.98382 2.96776 2.93519 2.95862 2.91882 2.93447 2.09522 2.09851 2.08983 2.09040 2.92275 2.94283 2.10344 2.95672 2.08678 2.09195 2.91266 2.09220 2.10047 2.08530 2.08737 2.09610 2.09632 2.85199 2.09990 2.09177 2.08399 2.08378 2.08674 2.08736 2.08668 2.08769 2.83378 2.09855 2.09540 2.08711 2.08799 2.09235 2.65171 2.70265 2.05845 1.89285 1.97229 2.06699 2.24391 1.80287 1.98627 2.07564 1.84617 1.81233 1.86072 1.87056 1.90745 1.94123 1.89755 1.92322 1.90726 1.88661 1.75913 1.88308 1.96022 2.04718 1.89057 1.91982 1.96798 1.96166 1.84007 1.98016 1.84574 1.85443 1.87887 1.89884 1.95689 1.89414 1.93630 1.89755 1.97509 1.85055 1.88051 1.80479 1.99540 1.95266 1.93829 1.91667 1.94019 1.89335 1.90575 1.86768 1.97716 1.92073 1.90924 1.90670 1.89042 1.85541 1.96717 1.97833 1.84840 1.91717 1.87570 1.87032 1.82003 1.96007 1.92545 1.95621 1.93577 1.86760 1.95393 1.91871 1.89775 1.91987 1.90921 1.86192 1.87212 1.88893 1.92677 1.95640 1.95056 1.86870 1.95795 1.90422 1.91283 1.91972 1.91250 1.85370 1.95594 1.89840 1.91424 1.91900 1.91927 1.85411 1.95377 1.95164 1.92432 1.88565 1.88354 1.86118 1.93385 1.96294 1.93726 1.88446 1.86401 1.87731 1.91104 1.91016 1.90112 1.93458 1.94985 1.85600 1.90121 1.95731 1.95263 1.88604 1.88428 1.87990 2.14005 2.30594 1.83706 2.23810 1.85485 2.19001 1.95770 2.07296 2.25252 -1.27216 3.04468 0.95141 -0.00177 3.13798 3.12187 0.00232 -0.01765 -3.13720 0.00053 -3.14080 0.99384 3.12114 -1.08669 3.13801 -1.01787 1.05749 -1.04299 1.08431 -3.12352 3.07178 -1.05575 1.06299 0.78929 2.94494 -1.21950 -1.18307 0.97258 3.09132 -2.81425 1.34695 -0.73479 -0.58605 -2.70804 1.49341 1.37920 -0.74279 -2.82452 3.13720 -0.88111 1.13165 0.99907 -3.01923 -1.00647 -1.07149 1.19340 -3.07704 -3.07174 1.07206 -0.96035 -0.95362 -3.09301 1.15777 1.12955 -1.00984 -3.04225 -2.67530 -0.68125 1.44601 1.56999 -2.71914 -0.59189 -0.61494 1.37911 -2.77682 0.99582 -1.09832 3.12142 2.96506 0.87092 -1.19253 -1.14784 3.04121 0.97776 -1.00846 1.11028 -3.10543 -2.93584 -0.81709 1.25038 1.08912 -3.07533 -1.00786 -0.98197 -3.03135 1.15242 3.04583 0.99645 -1.10297 1.02016 -1.02922 -3.12863 0.88930 -1.25079 3.00005 -3.13528 1.00781 -1.02453 -1.11475 3.02835 0.99601 0.95521 -3.13657 -1.09094 3.00764 -1.08415 0.96149 -1.19186 0.99954 3.04518 2.84125 0.71582 -1.30511 0.80161 -1.32382 2.93843 -1.30622 2.85154 0.83061 3.05341 -1.11881 0.98540 -1.12841 0.98257 3.08677 0.95324 3.06421 -1.11477 2.41593 0.30176 -1.73820 0.33393 -1.78024 2.46299 -1.82174 2.34728 0.30733 1.00114 3.08801 -1.08064 -3.07031 -0.98343 1.13110 -1.02629 1.06059 -3.10806 -0.95289 1.19496 -3.07424 1.15505 -2.98028 -0.96629 -3.09847 -0.95062 1.06337 -0.96216 -3.09386 1.16640 3.09689 0.96520 -1.05773 1.06777 -1.06393 -3.08686 0.78583 -1.33798 2.92275 3.00373 0.87992 -1.14255 -1.24694 2.91243 0.88997 0.14951 2.22058 -1.96462 2.27406 -1.93805 0.15993 -1.92293 0.14814 2.24613 0.94728 3.07013 -1.18146 3.08601 -1.07433 0.95726 -1.15746 0.96538 2.99698 -0.32058 2.84171 1.79301 -1.32789 -2.45454 0.70776 2.90581 -0.26177 -1.26832 1.84728 0.79824 -2.36934 -3.12749 0.03537 -0.00181 -3.12214 3.12433 -0.01755 0.00081 -3.14107 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000129 0.000014 0.007202 0.001013 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.554978e-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 1 1 2 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 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 22 24 9 54 3 23 56 24 5 6 13 25 7 14 26 9 10 18 8 11 27 12 17 19 15 21 11 28 29 30 31 16 20 32 15 33 34 16 35 36 37 38 39 40 22 41 42 43 44 45 46 47 48 23 49 50 51 52 53 23 24 55 1.4853 0.9921 1.3944 1.3854 1.0175 1.3705 1.5438 1.561 1.5514 1.1147 1.565 1.5471 1.1102 1.5829 1.5473 1.5546 1.5776 1.5575 1.1176 1.5789 1.5705 1.5533 1.5657 1.5446 1.5529 1.1088 1.1105 1.1059 1.1062 1.5466 1.5573 1.1131 1.5647 1.1043 1.107 1.5414 1.1072 1.1115 1.1035 1.1046 1.1092 1.1093 1.5092 1.1112 1.1069 1.1028 1.1027 1.1043 1.1046 1.1042 1.1048 1.4996 1.1105 1.1088 1.1045 1.1049 1.1073 1.4032 1.4303 1.0893 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 9 3 3 23 2 5 5 5 6 6 13 4 4 4 7 7 14 4 4 4 9 9 10 5 5 5 8 8 11 7 7 7 12 12 17 1 1 1 6 6 15 6 6 6 11 11 28 7 7 7 10 10 30 8 8 8 16 16 20 4 4 4 15 15 33 5 5 5 16 16 35 9 9 9 13 13 37 12 12 12 14 14 39 8 8 8 22 22 41 6 6 6 43 43 44 8 8 8 46 46 47 12 12 12 23 23 49 9 9 9 51 51 52 17 17 23 2 2 20 3 3 22 1 2 2 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 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 23 23 23 24 24 24 54 23 56 56 24 6 13 25 13 25 25 7 14 26 14 26 26 9 10 18 10 18 18 8 11 27 11 27 27 12 17 19 17 19 19 6 15 21 15 21 21 11 28 29 28 29 29 10 30 31 30 31 31 16 20 32 20 32 32 15 33 34 33 34 34 16 35 36 35 36 36 13 37 38 37 38 38 14 39 40 39 40 40 22 41 42 41 42 42 43 44 45 44 45 45 46 47 48 47 48 48 23 49 50 49 50 50 51 52 53 52 53 53 23 24 24 20 22 22 22 55 55 108.4482 113.0042 118.4333 128.5624 103.3005 113.8168 118.9268 105.7791 103.8243 106.6082 107.1771 109.2931 111.2237 108.7241 110.1953 109.2754 108.0881 100.7903 107.8982 112.3138 117.2954 108.3193 109.9932 112.7611 112.3911 105.4289 113.4567 105.7519 106.2491 107.6519 108.7951 112.122 108.5287 110.9405 108.7202 113.1615 106.0305 107.7478 103.4166 114.3257 111.87 111.0506 109.821 111.1627 108.4802 109.195 107.0105 113.2715 110.0547 109.3904 109.249 108.3128 106.3122 112.7081 113.3513 105.9058 109.8453 107.4704 107.1618 104.2679 112.3246 110.3084 112.08 110.9111 107.0112 111.9504 109.9325 108.7397 109.9993 109.3871 106.6807 107.2639 108.2519 110.3879 112.1001 111.7395 107.0673 112.1807 109.1046 109.5997 109.9879 109.5783 106.2109 112.0678 108.7746 109.6704 109.9502 109.9678 106.2339 111.9401 111.8208 110.2593 108.0483 107.9105 106.6361 110.8028 112.471 110.9959 107.9688 106.798 107.5634 109.4923 109.4454 108.927 110.8405 111.7187 106.3429 108.932 112.1432 111.8797 108.0639 107.9594 107.7095 122.6154 132.1229 105.2535 128.2331 106.2752 125.4787 112.1666 118.7771 129.0563 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 54 54 54 23 56 3 3 56 56 2 2 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 14 14 14 26 26 26 4 4 4 7 7 7 26 26 26 4 4 4 10 10 10 18 18 18 4 4 4 9 9 9 18 18 18 4 4 4 9 9 9 10 10 10 5 5 5 11 11 11 27 27 27 5 5 5 8 8 8 27 27 27 7 7 7 17 17 17 19 19 19 7 7 7 12 12 12 19 19 19 7 7 7 12 12 12 17 17 17 1 1 1 6 6 6 21 21 21 1 1 1 6 6 6 15 15 15 6 6 6 28 28 28 29 29 29 8 8 8 20 20 20 32 32 32 8 8 8 16 16 16 32 32 32 4 4 4 33 33 33 34 34 34 5 5 5 35 35 35 36 36 36 8 8 41 41 42 42 12 12 49 49 50 50 17 17 24 24 17 17 23 1 1 1 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 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 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 20 20 20 20 20 20 22 22 22 22 22 22 22 9 9 9 3 3 23 23 23 23 24 24 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 7 7 7 7 7 7 7 7 7 14 14 14 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 18 18 18 18 18 18 18 18 18 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 15 15 15 15 15 15 15 15 15 21 21 21 21 21 21 21 21 21 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 20 20 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 23 24 24 24 6 15 21 24 24 20 22 20 22 22 55 7 14 26 7 14 26 7 14 26 9 10 18 9 10 18 9 10 18 15 33 34 15 33 34 15 33 34 8 11 27 8 11 27 8 11 27 16 35 36 16 35 36 16 35 36 1 15 21 1 15 21 1 15 21 11 28 29 11 28 29 11 28 29 43 44 45 43 44 45 43 44 45 12 17 19 12 17 19 12 17 19 10 30 31 10 30 31 10 30 31 16 20 32 16 20 32 16 20 32 22 41 42 22 41 42 22 41 42 46 47 48 46 47 48 46 47 48 13 37 38 13 37 38 13 37 38 51 52 53 51 52 53 51 52 53 7 30 31 7 30 31 7 30 31 14 39 40 14 39 40 14 39 40 23 49 50 23 49 50 23 49 50 9 37 38 9 37 38 9 37 38 12 39 40 12 39 40 12 39 40 23 24 23 24 23 24 2 22 2 22 2 22 2 20 2 20 3 55 3 -72.8468 174.4785 54.5511 -0.0776 179.8206 178.854 0.1248 -1.0316 -179.7608 -0.0001 -179.9667 56.9107 178.8027 -62.2952 179.7549 -58.3531 60.5489 -59.7943 62.0978 -179.0002 176.0302 -60.4569 60.9373 45.254 168.7669 -69.8389 -67.7485 55.7643 177.1585 -161.3333 77.0848 -42.2028 -33.6621 -155.244 85.4684 78.9294 -42.6525 -161.9401 179.7416 -50.4871 64.8312 57.2321 -172.9966 -57.6782 -61.3945 68.3768 -176.3048 -175.9993 61.4269 -55.025 -54.6329 -177.2067 66.3414 64.7183 -57.8555 -174.3074 -153.255 -38.9978 82.8793 89.9752 -155.7676 -33.8905 -35.2046 79.0526 -159.0703 57.0568 -62.9271 178.8442 169.8897 49.9057 -68.323 -65.7684 174.2477 56.019 -57.5849 63.8191 -177.723 -168.0146 -46.6105 71.8474 62.6024 -175.9936 -57.5357 -56.2558 -173.6792 66.0351 174.5197 57.0962 -63.1895 58.4596 -58.9638 -179.2495 50.9899 -71.6281 171.9187 -179.5977 57.7843 -58.6689 -63.8311 173.5509 57.0977 54.7325 -179.7108 -62.503 172.3287 -62.1146 55.0932 -68.2858 57.2709 174.4788 162.7859 41.0047 -74.7859 45.9211 -75.86 168.3493 -74.8471 163.3718 47.5811 174.978 -64.0731 56.492 -64.6218 56.327 176.8922 54.6488 175.5976 -63.8372 138.3358 17.182 -99.707 19.0441 -102.1097 141.0012 -104.465 134.3812 17.4921 57.3588 176.9292 -61.9177 -175.9215 -56.351 64.8021 -58.8027 60.7677 -178.0792 -54.6312 68.4326 -176.1667 66.147 -170.7892 -55.3885 -177.56 -54.4962 60.9045 -55.1375 -177.2694 66.821 177.4293 55.2973 -60.6122 61.1682 -60.9638 -176.8733 45.0314 -76.6499 167.4677 172.1051 50.4238 -65.4586 -71.4396 166.8791 50.9967 8.6747 127.3714 -112.434 130.4185 -110.8849 9.3098 -110.0456 8.651 128.8456 54.2802 175.9079 -67.6904 176.816 -61.5563 54.8453 -66.3186 55.3091 171.7108 -18.3654 162.8366 102.7401 -76.058 -140.6243 40.5776 166.4873 -15.0107 -72.6744 105.8276 45.7321 -135.766 -179.1904 2.0354 -0.1144 -178.8886 179.024 -1.0138 0.0733 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 296.2374999999998 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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 1 -0.6247 1.9412 -0.4432 2.0868 -181.3572 -137.5820 -146.5858 16.8485 6.3981 -0.1542 -26.1822 17.5930 8.5892 16.8485 6.3981 -0.1542 33.3970 -23.0234 -6.4271 9.1226 107.9990 -10.6658 5.6414 3.6555 -1.2459 -3.2802 -12487.0106 -1691.6190 -811.9204 608.8573 222.1031 27.6741 -11.9487 -25.7769 -4.8895 -1898.2992 -1940.7673 -421.4409 -8.2641 -33.9190 -7.5352 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 296.2374999999998 AuxInfo=1/0/N:19,18,21,16,14,11,13,10,15,20,17,24,22,12,5,7,4,23,8,6,9,3,2,1/CRV:12.3,13.3,18.3,22.2/rA:56ONN2CCCCCCCCCCCCCCCCCCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s4;s4;s5;s7;s1s6;s6;s7s10;s8;s4;s5;s9s13;s12s14;s8;s6;s8;s12;s9;s17;s2s20s22;s3s22;s4;s5;s7;s10;s10;s11;s11;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s21;s1;s24;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6514504 0.1173910 0.1081080 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= 290 290 290 290 290 MxSgAt= 56 MxSgA2= 56. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 21736 NPrTT= 108480 LenC2= 19047 LenP2D= 59883. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 6.74D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 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= 290 290 290 290 290 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -1002.22914976950 -1002.36874358934 -0.139593819834 -1002.74159387157 -0.372850282230 -1002.74554599686 -0.003952125293 -1002.77657197275 -0.031025975893 -1002.77843833644 -0.001866363683 -1002.77857035671 -0.000132020269 -1002.77860066570 -0.000030308994 -1002.77967554035 -0.001074874650 -1002.77967709484 -0.000001554491 -1002.77967725250 -0.000000157661 -1002.77967772400 -0.000000471496 -1002.77967775999 -0.000000035993 -1002.77967776267 -0.000000002681 -1002.77967776298 -0.000000000306 -1002.77967776305 -0.000000000076 -1002.77967776308 -0.000000000028 -1002.77967776 17 9.988497780687e+02 -6.839737899378e+03 2.584032756920e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1089134306. IVT= 300166 IEndB= 300166 NGot= 4160749568 MDV= 3085801423 LenX= 3085801423 LenY= 3085708566 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= 46360 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.45783360e-01 7.63721455e-01 -1.74384295e-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 8 7 7 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 -0.027856022 0.002947577 0.023285625 0.015244837 0.031408090 0.002492239 0.032831913 -0.016370968 -0.002854039 0.008458737 0.002463754 0.009041262 0.000519851 -0.001581623 -0.008116193 0.010068100 -0.003620435 -0.000415578 0.001779113 0.000738229 0.005966195 0.002342237 -0.002645201 0.001908287 0.006865106 0.008231807 -0.014394358 -0.000184476 0.001533726 -0.001824642 0.000871525 0.001906239 0.001090097 0.002348864 -0.001953484 0.004578279 0.000113986 0.008816856 -0.000609611 -0.000831431 0.000546836 0.002608893 -0.008120989 0.002913746 0.002832423 0.000059993 -0.001959437 -0.001869479 -0.006325002 0.006243463 -0.000498542 -0.003292971 0.002527994 -0.004299714 0.001020390 0.001537217 -0.003099571 -0.005540794 -0.003962177 -0.000876489 0.003448398 -0.000460761 -0.006125024 -0.010012674 -0.008174928 0.002231119 -0.007820176 0.021375726 0.002722552 -0.007470085 -0.033718974 -0.003208533 0.001055230 -0.004884814 -0.007232214 -0.000823711 -0.000499370 0.009253084 0.000777855 0.001839112 -0.009292612 -0.002100137 0.000696809 -0.008034424 -0.001987135 -0.008722405 0.003645793 0.001233493 0.000304490 0.008027587 0.005169866 -0.004483408 -0.002542452 -0.000787880 -0.002622950 -0.006769594 0.001430194 0.006060275 -0.002282126 0.002575251 0.003023368 0.005947576 -0.005977632 0.004570578 0.001413434 -0.001185540 -0.001240974 -0.008544537 -0.004921418 -0.003896906 0.003707519 -0.004151422 -0.001460917 -0.004637363 0.004804712 0.006069266 -0.002768052 0.001197524 0.000603988 0.008056618 -0.006616969 -0.002615243 -0.006860688 -0.003749763 -0.004703374 0.003096337 0.007363201 0.000636838 -0.000036986 -0.004952348 0.003778111 0.000910319 -0.003331661 -0.004431010 0.000938273 0.007454786 0.000726309 -0.000120108 -0.004698931 0.005442368 0.002591248 -0.002748080 -0.006136178 0.001316902 -0.001693984 0.005215063 0.007762149 0.000248195 0.007586937 -0.003619862 -0.005024997 0.003779276 0.001408390 0.005209988 0.002606432 -0.005350873 0.004212880 -0.007227085 -0.001285790 0.001709779 -0.016640105 0.001004523 -0.000065343 -0.006387952 -0.000523964 0.001855569 0.004270201 0.000256698 0.033718974 0.007371011 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1002.79538827344 -1002.79540033618 -0.000012062734 -1002.79540016793 0.000000168248 -1002.79540040521 -0.000000237284 -1002.79540040677 -0.000000001564 -1002.79540040865 -0.000000001880 -1002.79540040884 -0.000000000185 -1002.79540040879 0.000000000050 -1002.79540041 8 9.975245025631e+02 -6.798474002001e+03 2.564297564375e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1089134306. IVT= 300166 IEndB= 300166 NGot= 4160749568 MDV= 3085801423 LenX= 3085801423 LenY= 3085708566 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= 46360 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.748619 -14.056213 -14.008707 -9.950115 -9.931632 -9.912762 -9.910079 -9.904952 -9.904714 -9.901318 -9.897546 -9.895636 -9.893593 -9.892840 -9.891919 -9.891790 -9.889623 -9.888796 -9.887878 -9.886106 -9.885275 -9.883294 -9.878462 -9.872012 -0.943329 -0.916723 -0.785514 -0.767834 -0.741791 -0.726612 -0.712395 -0.689536 -0.685941 -0.659404 -0.650249 -0.632485 -0.617574 -0.610281 -0.582629 -0.574359 -0.551545 -0.540821 -0.533420 -0.512859 -0.498226 -0.490906 -0.474429 -0.465628 -0.454081 -0.436198 -0.423752 -0.419619 -0.407522 -0.404275 -0.398060 -0.389453 -0.383376 -0.379690 -0.378998 -0.371296 -0.365221 -0.359306 -0.357171 -0.353632 -0.349245 -0.341210 -0.339129 -0.334122 -0.325276 -0.321243 -0.315817 -0.311899 -0.305935 -0.303656 -0.300719 -0.298492 -0.289992 -0.286571 -0.284917 -0.273371 -0.267942 -0.262961 -0.259653 -0.254641 -0.243841 -0.234995 -0.223587 -0.215378 -0.206135 -0.195280 -0.015011 0.034530 0.039547 0.059366 0.067319 0.075078 0.078968 0.080491 0.086915 0.093923 0.100504 0.106335 0.109148 0.111003 0.115956 0.119283 0.121595 0.126561 0.129122 0.130403 0.132731 0.134689 0.139785 0.144434 0.146690 0.148354 0.151274 0.154526 0.158636 0.169023 0.169971 0.171536 0.173342 0.177246 0.181507 0.187983 0.191290 0.193013 0.202008 0.205294 0.208333 0.209330 0.211572 0.215630 0.218191 0.223093 0.226543 0.234713 0.237052 0.243114 0.247921 0.249545 0.257297 0.258477 0.262203 0.274052 0.276267 0.284728 0.291220 0.296162 0.300912 0.306873 0.311204 0.315268 0.318612 0.320765 0.327817 0.333660 0.336974 0.344108 0.353042 0.357477 0.364368 0.365858 0.370745 0.379641 0.383657 0.388878 0.399569 0.400648 0.402665 0.415687 0.420106 0.423311 0.425816 0.433135 0.441491 0.442455 0.449376 0.451272 0.465051 0.469522 0.478661 0.481985 0.491776 0.496008 0.508752 0.509803 0.510843 0.512633 0.530838 0.533689 0.539606 0.554966 0.562789 0.566374 0.573077 0.584852 0.586052 0.596697 0.601843 0.606886 0.613411 0.622128 0.635412 0.651631 0.663228 0.665614 0.681810 0.691762 0.699066 0.714169 0.737197 0.785399 0.796725 0.807267 0.821381 0.827226 0.835969 0.856098 0.859659 0.868978 0.887341 0.895635 0.914311 0.923264 0.931198 0.949644 0.958069 0.962575 0.974744 0.990340 0.992569 1.001136 1.004332 1.005510 1.023364 1.036235 1.048970 1.061334 1.069776 1.083063 1.090355 1.092272 1.109508 1.118386 1.123042 1.129912 1.139798 1.146957 1.167108 1.169246 1.173093 1.186592 1.193147 1.198386 1.208445 1.212026 1.223446 1.229975 1.252111 1.259696 1.276044 1.283220 1.326289 1.328517 1.336135 1.363486 1.374416 1.407882 1.428849 1.469307 1.483810 1.495466 1.534465 1.561510 1.570448 1.673746 1.681478 1.808555 22.400161 22.487561 22.552883 22.590795 22.594255 22.606730 22.623810 22.639177 22.647661 22.662870 22.673086 22.684538 22.697700 22.704939 22.715807 22.728616 22.737675 22.752744 22.760912 22.781389 22.791506 31.455576 31.515630 41.579770 29.117524 22.044927 22.049666 15.960835 15.954172 15.959600 15.956238 15.953857 15.958271 15.957978 15.957792 15.956064 15.956804 15.953437 15.956894 15.956327 15.956752 15.956771 15.956584 15.957423 15.955390 15.956699 15.955481 15.955719 1.906155 2.488717 1.294299 1.385870 1.855911 1.512930 1.368855 1.508240 1.504297 1.466981 1.478193 1.441759 1.404966 1.388823 1.457366 1.425667 1.349624 1.475524 1.449606 1.393810 1.565924 1.341693 1.222857 1.380676 1.348642 1.214240 0.954106 1.049723 1.157779 1.006474 1.070331 1.112448 1.400876 1.183032 1.199010 1.075705 1.167801 1.162527 1.063056 1.185182 1.293407 1.094281 1.283678 1.105194 1.189856 1.194137 1.259888 1.306587 1.185886 1.357945 1.350208 1.483460 1.406938 1.260071 1.266608 1.283537 1.318785 1.306541 1.248043 1.665530 1.650644 1.537933 1.929917 1.475802 2.164387 1.422110 1.899740 1.531309 1.357317 1.374983 1.130142 1.105533 1.161237 1.171297 1.189581 1.156056 1.096893 1.147098 1.096006 1.243510 1.203268 1.253452 1.213826 1.201528 1.274536 1.354608 1.462861 1.103832 1.012553 1.312751 1.226943 1.309351 1.367487 1.230929 1.299029 1.186965 1.358752 1.339830 1.542788 1.375995 1.321951 1.429867 1.300591 1.247310 1.449726 1.432307 1.323670 1.385090 1.401559 1.470057 1.361964 1.325240 1.388108 1.342352 1.537252 1.413074 1.519511 1.556760 1.558501 1.331472 1.734270 1.668326 1.648136 1.472742 1.670870 1.463578 1.493235 1.801630 1.514529 1.626654 1.862406 1.510265 1.671639 1.744620 1.736447 1.753750 1.744643 1.891216 1.778781 2.007078 1.838185 2.260398 1.992393 2.069377 1.809958 2.494667 2.102255 2.258508 2.188139 2.274723 2.169744 2.473922 2.133605 2.192482 2.362399 2.216680 2.055420 1.790999 1.920054 2.233344 1.974351 2.226067 2.192012 2.424384 2.013361 2.163060 2.283307 2.222510 2.213458 2.092435 2.036680 2.139749 1.971489 2.106504 2.095948 2.184989 1.960046 2.064357 2.260312 2.147314 2.057654 1.936706 2.129926 1.908204 2.264047 2.242273 2.136862 2.359989 2.332899 2.127949 2.254066 2.253338 2.186742 2.382125 2.881160 2.719782 2.618154 2.649454 2.843128 2.730793 2.852771 2.760464 2.712163 2.907771 3.018436 3.023425 2.824052 2.886521 2.940877 2.821501 2.996728 2.885484 2.938398 2.867551 2.910737 2.850412 2.827052 2.894602 2.821289 2.850739 2.783292 2.783725 2.716991 2.693448 2.831773 2.659025 2.703452 2.763993 2.772339 2.747277 2.816607 2.870792 2.933570 2.741053 2.803178 2.950494 2.802042 2.852343 2.777023 2.796496 2.879312 2.991873 2.856098 2.943229 3.383432 3.012812 3.034490 3.103011 3.287979 3.395370 3.234023 3.154753 3.126343 3.374943 3.358032 5.136034 57.417672 57.418476 57.416067 57.410936 57.410199 57.413817 57.408822 57.405867 57.398667 57.404009 57.388455 57.398875 57.394831 57.384155 57.377386 57.395283 57.393830 57.388471 57.399291 57.394559 57.399954 80.093624 80.046913 105.844374 9.975245025631D+02 PT7563.700S 2017-04-29T12:29:35.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 1.13227 0.85945 0.94049 0.91779 1.18309 1.00311 1.28497 0.42797 0.20846 0.48057 1.15916 0.83100 0.83505 0.73137 1.00168 0.96569 1.14712 0.18619 0.12538 0.43126 1.15994 0.83018 0.90480 0.77111 1.13715 0.81395 0.91502 0.23140 -0.05288 0.29306 1.17428 0.81388 0.71684 0.61320 0.87861 0.86297 0.89868 0.06305 0.03725 0.14675 1.17427 0.81389 0.71900 0.58494 0.87026 0.86267 0.90505 0.01834 0.03377 0.12735 1.17434 0.81383 0.71749 0.53742 0.86455 0.87095 0.85233 -0.08351 -0.00995 -0.10225 1.17434 0.81392 0.71604 0.63787 0.85816 0.85943 0.89513 0.01298 0.04717 0.13560 1.17440 0.81384 0.71322 0.60499 0.85752 0.84590 0.84960 -0.02203 -0.05320 -0.17727 1.17446 0.81379 0.74111 0.50141 0.82057 0.85266 0.84215 0.01122 0.05391 -0.07087 1.17425 0.81405 0.71884 0.67189 0.86808 0.89479 0.91615 0.11641 0.15409 0.21883 1.17423 0.81408 0.71776 0.66603 0.87096 0.88916 0.92059 0.08646 0.18315 0.23128 1.17433 0.81403 0.72011 0.58480 0.84808 0.86588 0.90142 -0.01816 0.01205 0.16858 1.17423 0.81415 0.72120 0.62719 0.85861 0.90258 0.92500 0.08072 0.17327 0.29654 1.17424 0.81409 0.72056 0.64590 0.88068 0.89673 0.90597 0.09454 0.18230 0.21233 1.17425 0.81412 0.72165 0.63472 0.89230 0.84960 0.93779 0.14628 0.08638 0.25052 1.17423 0.81410 0.71974 0.64269 0.87710 0.89110 0.91628 0.08679 0.15885 0.22066 1.17421 0.81403 0.72065 0.67689 0.87253 0.90119 0.92313 0.09108 0.18896 0.23111 1.17420 0.81421 0.72157 0.71486 0.93157 0.92669 0.86675 0.23718 0.27280 0.15646 1.17419 0.81418 0.71972 0.74103 0.93055 0.92666 0.87434 0.26427 0.25601 0.16551 1.17419 0.81410 0.72077 0.63888 0.88326 0.89400 0.93160 0.12753 0.15625 0.23922 1.17422 0.81418 0.72743 0.70273 0.93112 0.91511 0.88321 0.27821 0.23890 0.16642 1.17421 0.81392 0.74706 0.36777 0.92179 0.90477 0.83535 -0.09107 -0.08404 0.25145 1.17425 0.81392 0.75245 0.31349 0.81681 0.95525 0.84821 -0.07227 0.01494 0.19843 1.17427 0.81408 0.75644 0.54803 0.86322 0.95390 0.83059 0.13802 0.21693 0.24686 0.52271 0.24285 0.52519 0.22098 0.52029 0.27915 0.52101 0.25392 0.52099 0.28521 0.52294 0.24703 0.52228 0.24930 0.52046 0.24302 0.52183 0.25305 0.52095 0.24571 0.52139 0.25368 0.51978 0.27041 0.51510 0.24387 0.51991 0.26041 0.51953 0.27969 0.52016 0.26434 0.51751 0.25404 0.51775 0.25466 0.51888 0.25401 0.51652 0.23835 0.51462 0.27050 0.51648 0.23637 0.51868 0.25654 0.51659 0.25832 0.51715 0.23976 0.51689 0.25602 0.51199 0.24081 0.51706 0.25922 0.51739 0.26940 0.50039 0.17572 0.52045 0.21526 0.49713 0.18527 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 O N N 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 -0.438169 -0.413896 -0.003727 -0.205508 -0.109522 0.364801 -0.150656 0.393030 0.259593 -0.547374 -0.553698 -0.071121 -0.573492 -0.527357 -0.507600 -0.501547 -0.593794 -0.816278 -0.866466 -0.579813 -0.831527 0.158792 0.184521 -0.542341 0.234439 0.253828 0.200564 0.225071 0.193800 0.230024 0.228419 0.236520 0.225122 0.233340 0.224924 0.209812 0.241037 0.219682 0.200784 0.215499 0.228453 0.227593 0.227110 0.245132 0.214879 0.247153 0.224785 0.225092 0.243088 0.227085 0.247206 0.223717 0.213213 0.323894 0.264284 0.317597 0.00000 -9.91276 -9.91008 -9.90495 -9.90471 -9.90132 -9.89755 -9.89564 -9.89359 -9.89284 -9.89192 -9.89179 -9.88962 -9.88880 -9.88788 -9.88611 -9.88527 -9.88329 -9.87846 -9.87201 -0.94333 -0.91672 -0.78551 -0.76783 -0.74179 -0.72661 -0.71239 -0.68954 -0.68594 -0.65940 -0.65025 -0.63249 -0.61757 -0.61028 -0.58263 -0.57436 -0.55154 -0.54082 -0.53342 -0.51286 -0.49823 -0.49091 -0.47443 -0.46563 -0.45408 -0.43620 -0.42375 -0.41962 -0.40752 -0.40427 -0.39806 -0.38945 -0.38338 -0.37969 -0.37900 -0.37130 -0.36522 -0.35931 -0.35717 -0.35363 -0.34924 -0.34121 -0.33913 -0.33412 -0.32528 -0.32124 -0.31582 -0.31190 -0.30594 -0.30366 -0.30072 -0.29849 -0.28999 -0.28657 -0.28492 -0.27337 -0.26794 -0.26296 -0.25965 -0.25464 -0.24384 -0.23499 -0.22359 -0.21538 -0.20614 -0.19528 -0.01501 0.03453 0.03955 0.05937 0.06732 0.07508 0.07897 0.08049 0.08691 0.09392 0.10050 0.10634 0.10915 0.11100 0.11596 0.11928 0.12160 0.12656 0.12912 0.13040 0.13273 0.13469 0.13978 0.14443 0.14669 0.14835 0.15127 0.15453 0.15864 0.16902 0.16997 0.17154 0.17334 0.17725 0.18151 0.18798 0.19129 0.19301 0.20201 0.20529 0.20833 0.20933 0.21157 0.21563 0.21819 0.22309 0.22654 0.23471 0.23705 0.24311 0.24792 0.24955 0.25730 0.25848 0.26220 0.27405 0.27627 0.28473 0.29122 0.29616 0.30091 0.30687 0.31120 0.31527 0.31861 0.32076 0.32782 0.33366 0.33697 0.34411 0.35304 0.35748 0.36437 0.36586 0.37075 0.37964 0.38366 0.38888 0.39957 0.40065 0.40267 0.41569 0.42011 0.42331 0.42582 0.43314 0.44149 0.44245 0.44938 0.45127 0.46505 0.46952 0.47866 0.48198 0.49178 0.49601 0.50875 0.50980 0.51084 0.51263 0.53084 0.53369 0.53961 0.55497 0.56279 0.56637 0.57308 0.58485 0.58605 0.59670 0.60184 0.60689 0.61341 0.62213 0.63541 0.65163 0.66323 0.66561 0.68181 0.69176 0.69907 0.71417 0.73720 0.78540 0.79673 0.80727 0.82138 0.82723 0.83597 0.85610 0.85966 0.86898 0.88734 0.89564 0.91431 0.92326 0.93120 0.94964 0.95807 0.96257 0.97474 0.99034 0.99257 1.00114 1.00433 1.00551 1.02336 1.03624 1.04897 1.06133 1.06978 1.08306 1.09036 1.09227 1.10951 1.11839 1.12304 1.12991 1.13980 1.14696 1.16711 1.16925 1.17309 1.18659 1.19315 1.19839 1.20845 1.21203 1.22345 1.22997 1.25211 1.25970 1.27604 1.28322 1.32629 1.32852 1.33614 1.36349 1.37442 1.40788 1.42885 1.46931 1.48381 1.49547 1.53446 1.56151 1.57045 1.67375 1.68148 1.80855 22.40016 22.48756 22.55288 22.59080 22.59426 22.60673 22.62381 22.63918 22.64766 22.66287 22.67309 22.68454 22.69770 22.70494 22.71581 22.72862 22.73767 22.75274 22.76091 22.78139 22.79151 31.45558 31.51563 41.57977 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 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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 1.13238 0.85937 0.94599 0.92959 1.18151 0.99493 1.25367 0.45057 0.22455 0.48325 1.15924 0.83100 0.83265 0.76135 0.98775 0.94885 1.14043 0.18844 0.15348 0.44315 1.16010 0.83006 0.91251 0.80235 1.11338 0.78558 0.91004 0.23991 -0.03374 0.30539 1.17434 0.81390 0.71596 0.62728 0.86997 0.85303 0.89109 0.06004 0.03722 0.13290 1.17430 0.81390 0.71767 0.59984 0.86476 0.85895 0.89802 0.01151 0.03575 0.13788 1.17438 0.81384 0.71743 0.54310 0.85291 0.86230 0.85398 -0.09639 -0.02140 -0.09314 1.17436 0.81393 0.71504 0.64483 0.85599 0.85731 0.88721 0.01059 0.03995 0.12611 1.17440 0.81384 0.71350 0.59723 0.85597 0.84740 0.84964 -0.01517 -0.05684 -0.16838 1.17456 0.81377 0.73930 0.53514 0.80545 0.84155 0.82325 0.01077 0.06518 -0.03031 1.17429 0.81408 0.71769 0.68596 0.86189 0.88990 0.90687 0.11469 0.15919 0.21536 1.17426 0.81409 0.71638 0.67725 0.86769 0.88365 0.91254 0.09366 0.18322 0.21852 1.17435 0.81403 0.71961 0.58820 0.84343 0.86438 0.89614 -0.01373 0.00824 0.18655 1.17429 0.81418 0.71977 0.65023 0.84636 0.89357 0.91832 0.09304 0.17856 0.26084 1.17428 0.81411 0.71927 0.66079 0.87237 0.89074 0.89816 0.09874 0.17758 0.19923 1.17430 0.81414 0.72135 0.64649 0.88463 0.83961 0.93343 0.14896 0.08363 0.24353 1.17428 0.81413 0.71854 0.65584 0.86936 0.88346 0.90896 0.08768 0.16042 0.20430 1.17425 0.81404 0.71830 0.69822 0.86365 0.89842 0.91524 0.09523 0.18388 0.22474 1.17422 0.81423 0.72107 0.72116 0.92561 0.92341 0.86401 0.22942 0.27236 0.15364 1.17421 0.81420 0.71792 0.74986 0.92654 0.92008 0.87021 0.25718 0.25544 0.16315 1.17423 0.81412 0.71897 0.66241 0.87573 0.88547 0.92522 0.12549 0.15657 0.22021 1.17424 0.81423 0.72484 0.71267 0.92685 0.91068 0.87621 0.27416 0.23856 0.16460 1.17429 0.81397 0.74529 0.41310 0.90848 0.88879 0.82758 -0.08574 -0.09374 0.25643 1.17433 0.81398 0.75121 0.35396 0.80410 0.94219 0.83541 -0.08101 -0.01262 0.20276 1.17435 0.81412 0.75757 0.56268 0.84891 0.94517 0.81585 0.12486 0.20432 0.25563 0.51708 0.27483 0.51835 0.24009 0.51393 0.30179 0.51610 0.26970 0.51466 0.29181 0.51752 0.26250 0.51836 0.25546 0.51592 0.25102 0.51723 0.26424 0.51557 0.26389 0.51648 0.26477 0.51373 0.28723 0.51125 0.24520 0.51603 0.27180 0.51437 0.29138 0.51459 0.28318 0.51207 0.26520 0.51366 0.26170 0.51535 0.26911 0.51334 0.24564 0.51103 0.27340 0.51185 0.24392 0.51391 0.26772 0.51261 0.26572 0.51099 0.25585 0.51145 0.26682 0.50894 0.24892 0.51125 0.26442 0.51205 0.27388 0.49158 0.18616 0.51518 0.22456 0.49376 0.18991 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 O N N 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 -0.455814 -0.446334 -0.025582 -0.175717 -0.112596 0.393002 -0.125316 0.388419 0.221329 -0.539918 -0.541242 -0.081198 -0.549147 -0.505275 -0.490062 -0.476963 -0.585958 -0.799141 -0.848795 -0.558421 -0.817057 0.151560 0.215697 -0.503454 0.208090 0.241557 0.184272 0.214198 0.193529 0.219982 0.226181 0.233057 0.218528 0.220543 0.218747 0.199039 0.243549 0.212166 0.194243 0.202229 0.222735 0.224646 0.215536 0.241026 0.215575 0.244235 0.218370 0.221675 0.233160 0.221730 0.242144 0.224330 0.214069 0.322259 0.260258 0.316328 0.00000 -3.68371077e-01 7.10486818e-01 -3.10400457e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9363 1.8059 -0.7890 2.1818 -179.4394 -137.6482 -147.6812 18.4839 7.5676 0.5673 -24.5164 17.2747 7.2417 18.4839 7.5676 0.5673 9.5306 -24.3318 -10.5088 5.5836 100.3971 -19.9293 4.7285 4.3104 -2.6043 -3.6628 -12576.8798 -1721.4851 -814.7117 722.4029 238.4590 40.2916 -11.1768 -30.8320 -4.3355 -1919.2895 -1990.4680 -430.2087 7.3002 -33.1309 -6.3899 0 -1002.7954004 5.88E-9 3.236E-5 -18.2273791,12.8433388,5.3840403,13.7422929,5.6263392,0.4217567 C01 [X(C21H32N2O1)] -0.3683711 0.7104868 -0.3104005 @ -0.000083017 -0.000095287 0.000044860 -0.000171171 0.000073814 0.000026361 0.000008406 -0.000092486 -0.000063277 0.000006665 0.000017397 -0.000039653 -0.000033091 0.000002383 0.000043770 -0.000048999 0.000015262 0.000065554 0.000002751 -0.000036908 -0.000025198 -0.000005999 -0.000007930 0.000005271 0.000081943 0.000079278 -0.000114601 0.000000768 0.000007443 0.000004000 0.000004146 0.000030988 -0.000018394 0.000001675 0.000032734 -0.000011269 -0.000017674 -0.000050056 0.000039833 0.000041038 0.000014234 -0.000007679 0.000049169 0.000035099 -0.000027224 -0.000015872 -0.000010992 -0.000004130 0.000001074 -0.000028602 0.000026646 0.000010415 -0.000014412 -0.000041263 -0.000000612 -0.000017761 0.000004204 0.000010934 -0.000005480 0.000003091 -0.000008767 0.000022268 0.000060427 0.000022658 -0.000034292 -0.000038661 0.000127035 -0.000030175 -0.000013855 -0.000045321 0.000049288 0.000071481 0.000004121 0.000021419 0.000018386 0.000003849 -0.000000266 -0.000024856 -0.000001588 -0.000011209 0.000027012 -0.000003478 -0.000000379 0.000016722 0.000000947 0.000020678 -0.000009608 -0.000004762 -0.000013885 -0.000013198 -0.000009315 0.000002020 0.000003957 0.000003679 0.000003453 0.000019217 0.000020322 -0.000006163 -0.000006349 -0.000001653 0.000026064 -0.000027216 0.000018364 -0.000008153 -0.000001711 -0.000000766 -0.000000806 0.000018404 0.000013059 0.000004754 -0.000006093 -0.000006602 0.000008865 0.000025253 0.000001966 -0.000018515 0.000005156 0.000007696 0.000003186 -0.000015331 -0.000002470 0.000007258 0.000008313 0.000009142 0.000001665 -0.000010994 -0.000008040 0.000007870 0.000002785 0.000014797 0.000015954 0.000003762 0.000001170 0.000019641 -0.000008683 -0.000010745 -0.000001880 -0.000004088 0.000010722 -0.000018156 -0.000004920 -0.000006357 0.000013420 -0.000004867 0.000001769 -0.000024281 -0.000011096 0.000005687 -0.000026536 0.000005933 0.000019802 0.000002851 -0.000006127 -0.000012451 0.000000612 -0.000016877 -0.000019040 0.000028598 0.000000292 -0.000003794 0.000036451 0.000009946 0.000005395 -0.000008593 0.000001422 0.000010421 -0.000041742 0.000015163 296.2374999999998 AuxInfo=1/0/N:19,18,21,16,14,11,13,10,15,20,17,24,22,12,5,7,4,23,8,6,9,3,2,1/CRV:12.3,13.3,18.3,22.2/rA:56ONN2CCCCCCCCCCCCCCCCCCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s4;s4;s5;s7;s1s6;s6;s7s10;s8;s4;s5;s9s13;s12s14;s8;s6;s8;s12;s9;s17;s2s20s22;s3s22;s4;s5;s7;s10;s10;s11;s11;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s21;s1;s24;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000025249 EM64L-G09RevD.01 29-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 162 C1[X(C21H32N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 296.2374999999998 0 1 AuxInfo=1/0/N:19,18,21,16,14,11,13,10,15,20,17,24,22,12,5,7,4,23,8,6,9,3,2,1/CRV:12.3,13.3,18.3,22.2/rA:56ONN2CCCCCCCCCCCCCCCCCCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s4;s4;s5;s7;s1s6;s6;s7s10;s8;s4;s5;s9s13;s12s14;s8;s6;s8;s12;s9;s17;s2s20s22;s3s22;s4;s5;s7;s10;s10;s11;s11;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s21;s1;s24;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27703.inp" -scrdir="/scratch/" chk=000025249-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 000025249 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 16 14 14 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 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000239 0.000050 0.017105 0.003654 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.030173e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2233.8565553846 304 704 304 90 90 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F C21H32N2O 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 0 296.2374999999998 AuxInfo=1/0/N:19,18,21,16,14,11,13,10,15,20,17,24,22,12,5,7,4,23,8,6,9,3,2,1/CRV:12.3,13.3,18.3,22.2/rA:56ONN2CCCCCCCCCCCCCCCCCCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s4;s4;s5;s7;s1s6;s6;s7s10;s8;s4;s5;s9s13;s12s14;s8;s6;s8;s12;s9;s17;s2s20s22;s3s22;s4;s5;s7;s10;s10;s11;s11;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s21;s1;s24;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6514505 0.1173910 0.1081080 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 21736 NPrTT= 108480 LenC2= 19047 LenP2D= 59883. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 6.74D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 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= 290 290 290 290 290 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -1002.27681641930 -1002.39597041948 -0.119154000181 -1002.74927576000 -0.353305340520 -1002.75107857068 -0.001802810676 -1002.79158492303 -0.040506352354 -1002.79405856704 -0.002473644002 -1002.79429196561 -0.000233398574 -1002.79434196982 -0.000050004207 -1002.79434486284 -0.000002893021 -1002.79543057246 -0.001085709618 -1002.79544304357 -0.000012471114 -1002.79544292227 0.000000121300 -1002.79544316674 -0.000000244471 -1002.79544318270 -0.000000015965 -1002.79544318457 -0.000000001863 -1002.79544318502 -0.000000000449 -1002.79544318506 -0.000000000045 -1002.79544318510 -0.000000000036 -1002.79544319 18 9.975242950798e+02 -6.798473714862e+03 2.564297421213e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 300070 IEndB= 300070 NGot= 939524096 MDV= 939333387 LenX= 939333387 LenY= 939240530 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 56. Will process 57 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523228 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= 171 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 171 NMatS0= 171 NMatT0= 0 NMatD0= 171 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 171 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 168 vectors produced by pass 0 Test12= 1.93D-14 1.00D-09 XBig12= 2.66D+02 6.46D+00. AX will form 168 AO Fock derivatives at one time. 168 vectors produced by pass 1 Test12= 1.93D-14 1.00D-09 XBig12= 1.06D+02 3.26D+00. 168 vectors produced by pass 2 Test12= 1.93D-14 1.00D-09 XBig12= 5.08D-01 6.07D-02. 168 vectors produced by pass 3 Test12= 1.93D-14 1.00D-09 XBig12= 3.35D-04 1.21D-03. 77 vectors produced by pass 4 Test12= 1.93D-14 1.00D-09 XBig12= 2.71D-08 1.40D-05. 4 vectors produced by pass 5 Test12= 1.93D-14 1.00D-09 XBig12= 2.77D-12 1.28D-07. 2 vectors produced by pass 6 Test12= 1.93D-14 1.00D-09 XBig12= 2.30D-15 2.89D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 755 with 171 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 227.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 285.840 -2.611 222.997 0.753 1.644 173.016 409.083 0.551 404.888 -3.388 6.803 322.816 (Enter /mnt/data/applications/G09/g09/l716.exe) PT12581.800S 2017-04-29T13:22:17.000+02:00 -18.74862 -14.05621 -14.00871 -9.95012 -9.93163 -9.91277 -9.91008 -9.90495 -9.90472 -9.90133 -9.89755 -9.89564 -9.89359 -9.89284 -9.89192 -9.89179 -9.88963 -9.88880 -9.88788 -9.88611 -9.88527 -9.88329 -9.87846 -9.87201 -0.94333 -0.91672 -0.78552 -0.76784 -0.74179 -0.72661 -0.71240 -0.68954 -0.68594 -0.65940 -0.65025 -0.63248 -0.61757 -0.61028 -0.58263 -0.57436 -0.55155 -0.54082 -0.53342 -0.51286 -0.49823 -0.49091 -0.47443 -0.46563 -0.45408 -0.43620 -0.42375 -0.41962 -0.40753 -0.40428 -0.39806 -0.38945 -0.38338 -0.37969 -0.37900 -0.37130 -0.36522 -0.35931 -0.35717 -0.35363 -0.34924 -0.34121 -0.33913 -0.33412 -0.32528 -0.32124 -0.31582 -0.31190 -0.30594 -0.30366 -0.30072 -0.29849 -0.28999 -0.28657 -0.28492 -0.27337 -0.26794 -0.26296 -0.25965 -0.25464 -0.24384 -0.23500 -0.22359 -0.21538 -0.20614 -0.19528 -0.01501 0.03453 0.03955 0.05936 0.06732 0.07508 0.07897 0.08049 0.08691 0.09392 0.10050 0.10633 0.10915 0.11100 0.11595 0.11928 0.12159 0.12656 0.12912 0.13040 0.13273 0.13469 0.13978 0.14443 0.14669 0.14835 0.15127 0.15452 0.15863 0.16902 0.16997 0.17154 0.17334 0.17724 0.18150 0.18798 0.19129 0.19301 0.20201 0.20529 0.20833 0.20933 0.21157 0.21563 0.21819 0.22309 0.22654 0.23471 0.23705 0.24311 0.24792 0.24954 0.25730 0.25847 0.26220 0.27405 0.27627 0.28473 0.29122 0.29616 0.30091 0.30687 0.31120 0.31527 0.31861 0.32076 0.32782 0.33366 0.33697 0.34411 0.35304 0.35748 0.36436 0.36586 0.37074 0.37964 0.38365 0.38887 0.39957 0.40064 0.40267 0.41569 0.42010 0.42331 0.42581 0.43313 0.44149 0.44245 0.44937 0.45127 0.46505 0.46952 0.47866 0.48198 0.49177 0.49600 0.50875 0.50980 0.51084 0.51263 0.53083 0.53369 0.53960 0.55496 0.56279 0.56636 0.57308 0.58485 0.58605 0.59669 0.60183 0.60688 0.61340 0.62213 0.63540 0.65163 0.66323 0.66561 0.68181 0.69176 0.69906 0.71417 0.73719 0.78540 0.79673 0.80727 0.82138 0.82722 0.83597 0.85610 0.85966 0.86897 0.88734 0.89563 0.91431 0.92326 0.93120 0.94964 0.95807 0.96257 0.97474 0.99033 0.99257 1.00113 1.00433 1.00551 1.02336 1.03623 1.04897 1.06133 1.06977 1.08306 1.09035 1.09227 1.10951 1.11838 1.12304 1.12991 1.13980 1.14696 1.16711 1.16924 1.17309 1.18659 1.19315 1.19839 1.20844 1.21203 1.22345 1.22998 1.25211 1.25970 1.27604 1.28322 1.32629 1.32851 1.33613 1.36349 1.37441 1.40788 1.42885 1.46930 1.48381 1.49547 1.53446 1.56151 1.57045 1.67375 1.68148 1.80855 22.40016 22.48756 22.55288 22.59079 22.59425 22.60673 22.62381 22.63918 22.64766 22.66287 22.67308 22.68454 22.69770 22.70494 22.71580 22.72861 22.73767 22.75274 22.76091 22.78139 22.79150 31.45557 31.51563 41.57977 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 O N N 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 -0.455803 -0.446330 -0.025579 -0.175621 -0.112440 0.392764 -0.125418 0.388367 0.221335 -0.539830 -0.541226 -0.081189 -0.549164 -0.505301 -0.490075 -0.476954 -0.585953 -0.799134 -0.848780 -0.558393 -0.817034 0.151529 0.215670 -0.503453 0.208086 0.241502 0.184288 0.214209 0.193529 0.219987 0.226198 0.233050 0.218529 0.220539 0.218750 0.199045 0.243555 0.212169 0.194241 0.202226 0.222747 0.224666 0.215536 0.241030 0.215583 0.244237 0.218364 0.221678 0.233159 0.221727 0.242142 0.224329 0.214066 0.322261 0.260259 0.316327 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 N N C C C C C C C C C C C C C C C C C C C C C -0.133542 -0.130002 -0.025579 0.032464 0.129062 0.392764 0.058870 0.388367 0.221335 -0.132092 -0.095041 0.151860 -0.110097 -0.087506 -0.034351 -0.080488 -0.138540 -0.126985 -0.164501 -0.103506 -0.136497 0.151529 0.215670 -0.243194 0.00000 -3.61116086e-01 7.14667133e-01 -3.09395493e-01 2.85839946e+02 -2.61067512e+00 2.22996815e+02 7.53224041e-01 1.64440991e+00 1.73016396e+02 -16.4628 -0.0005 -0.0003 0.0005 4.3758 8.5423 34.7117 62.2588 75.1655 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 34.6024 62.2378 75.1412 79.7887 104.4154 111.8204 147.8560 188.8900 193.4808 196.5194 214.5709 221.7250 243.2283 256.2465 270.0285 279.3446 286.7736 295.0943 296.7598 312.3494 314.2238 331.3276 348.8276 363.5882 374.3994 386.9648 389.7947 416.4920 431.8318 458.3687 476.7335 510.5717 530.8921 540.3125 543.2719 561.5141 579.9651 585.1781 643.3156 653.3544 660.1815 690.3003 698.5578 735.9134 758.7112 788.4721 812.5327 827.2604 835.2407 844.6862 855.5103 869.4498 900.8870 906.6190 912.3933 920.8613 926.5293 932.4755 951.9186 961.6232 965.0560 983.9841 994.8828 1003.2283 1015.1644 1033.8104 1038.1285 1050.7874 1060.1763 1073.2076 1075.9643 1083.5763 1098.2043 1099.3558 1115.8975 1123.3025 1136.3255 1138.3478 1139.5555 1165.7223 1170.2414 1180.3819 1185.0777 1190.1337 1201.6437 1205.9205 1215.1374 1227.4600 1232.7825 1236.1223 1248.4211 1254.2466 1270.4975 1274.4171 1275.9776 1281.9483 1288.9091 1299.6262 1311.3979 1313.2045 1319.9711 1327.5060 1331.2086 1333.8826 1339.4040 1344.0590 1348.9244 1358.2305 1360.7822 1362.2582 1391.3027 1393.7746 1395.2674 1398.0825 1455.2294 1455.8288 1463.1924 1464.7682 1466.0767 1467.3117 1467.9154 1470.0860 1472.2828 1480.9299 1486.3364 1488.3225 1489.1405 1489.8504 1494.1268 1593.6085 2894.7292 2914.9298 2938.5214 2948.0636 2949.0129 2952.2374 2953.0174 2964.2095 2969.3773 2971.9765 2985.2345 2988.6659 2991.3375 2999.0555 3000.3818 3010.6256 3013.0465 3014.5031 3017.1281 3029.0397 3046.3114 3048.5771 3061.0713 3071.9566 3077.7264 3078.5584 3080.4284 3084.8973 3097.0066 3212.5619 3538.1336 3613.3639 4.4572 3.5876 2.8501 2.1278 4.8594 2.3484 1.6317 1.2243 3.8209 2.9603 2.3185 2.6862 2.2501 1.8960 1.6496 3.1595 2.0143 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5.5849 5.5808 5.5129 5.8275 5.8615 5.6966 5.8757 5.8647 5.9399 6.0192 6.0199 6.0614 6.1041 6.1302 6.1562 6.1461 6.1553 6.2077 6.6732 7.8595 8.3228 0.7287 1.1045 0.2074 0.8885 0.9292 1.3090 0.3731 0.2305 1.1234 0.2493 0.6829 0.2021 0.1100 2.7999 40.2450 2.6701 1.0538 49.5340 18.2737 1.6907 28.3509 7.0144 0.4989 4.1039 1.8922 2.3116 4.8589 0.6245 0.0236 7.9642 1.8762 4.7250 0.4419 1.7430 1.0250 5.4413 24.3615 11.0134 3.4104 7.3126 55.0768 0.7092 0.2926 0.3562 5.7801 3.9214 1.1683 1.3450 25.7876 4.0704 1.7284 7.2556 29.4216 6.7614 5.6973 10.2539 31.2035 1.8089 3.0531 0.4595 8.0508 1.1990 0.8544 3.7645 4.9503 3.2248 2.0082 14.1460 12.4435 39.3804 18.3993 10.9064 3.2787 24.8703 0.4539 14.3788 7.4458 0.7057 24.2452 2.6928 3.9268 6.0855 4.2665 3.2617 2.2889 8.6975 1.3768 10.2646 3.6116 0.5496 1.4613 1.0255 2.1178 15.5499 10.8001 8.0322 1.9029 6.9805 1.2783 0.8647 13.7084 1.5160 8.7649 2.7250 0.5245 3.5477 0.2839 0.1874 3.7603 4.2273 42.2189 4.0799 21.8666 9.9189 2.3575 1.8396 0.8858 9.1124 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