Gaussian 09 GINC-KIMIK2072 CBGUSER 000102409 EM64L-G09RevD.01 27-Jul-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 324.2442999999998 0 1 AuxInfo=1/0/N:26,19,16,25,24,17,13,12,14,20,10,18,9,21,15,22,6,4,7,11,23,8,5,2,3,1/CRV:14.3,15.3,16.3,21.3,24.1,25.1/rA:60OO1O1CCCCCCCCCCCC3CCCCCC3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s7;s5;s7s9;s1s5;s4;s6;s11s12;s8;s5;s13s15;s8;s8;s18;s15;s2s20s21;s1s3;s23;s24;s25;s4;s6;s7;s9;s9;s10;s10;s11;s12;s12;s13;s13;s14;s14;s16;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s21;s24;s24;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25193.inp" -scrdir="/scratch/" chk=000102409.chk nprocshared=4 mem=3GB #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 000102409 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 16 16 16 12 12 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 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 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 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 1 1 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 16 16 17 17 18 18 18 19 19 19 20 20 20 21 21 23 24 24 24 25 25 25 26 26 26 11 23 22 23 5 6 12 27 9 11 16 7 13 28 8 10 29 15 18 19 10 30 31 32 33 14 34 14 35 36 17 37 38 39 40 17 21 41 42 43 44 45 20 46 47 48 49 50 22 51 52 22 53 24 25 54 55 26 56 57 58 59 60 1.4145 1.3735 1.2292 1.2233 1.5408 1.5318 1.5266 1.1033 1.5338 1.5407 1.55 1.5614 1.5337 1.0955 1.5776 1.5543 1.1025 1.5342 1.5567 1.5456 1.5395 1.0978 1.0966 1.0944 1.0955 1.5411 1.0991 1.5395 1.0949 1.0957 1.5233 1.0963 1.0977 1.096 1.0957 1.5106 1.3437 1.0945 1.0964 1.0932 1.0971 1.097 1.5205 1.0992 1.0966 1.0943 1.095 1.0963 1.5055 1.0956 1.0945 1.4807 1.085 1.5118 1.5266 1.0957 1.0958 1.52 1.0966 1.0966 1.0944 1.0947 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 11 5 5 5 6 6 12 4 4 4 9 9 11 4 4 4 7 7 13 6 6 6 8 8 10 7 7 7 15 15 18 5 5 5 10 10 30 7 7 7 9 9 32 1 1 1 5 5 14 4 4 4 14 14 35 6 6 6 17 17 37 11 11 11 12 12 39 8 8 17 5 5 5 41 41 42 13 13 13 15 15 44 8 8 8 20 20 46 8 8 8 48 48 49 18 18 18 22 22 51 15 15 22 2 2 20 1 1 3 23 23 23 25 25 54 24 24 24 26 26 56 25 25 25 58 58 59 1 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 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 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 23 6 12 27 12 27 27 9 11 16 11 16 16 7 13 28 13 28 28 8 10 29 10 29 29 15 18 19 18 19 19 10 30 31 30 31 31 9 32 33 32 33 33 5 14 34 14 34 34 14 35 36 35 36 36 17 37 38 37 38 38 12 39 40 39 40 40 17 21 21 41 42 43 42 43 43 15 44 45 44 45 45 20 46 47 46 47 47 48 49 50 49 50 50 22 51 52 51 52 52 22 53 53 20 21 21 3 24 24 25 54 55 54 55 55 26 56 57 56 57 57 58 59 60 59 60 60 116.1198 112.694 103.4791 108.3754 119.1677 106.6787 105.911 108.0189 99.3649 114.668 114.7292 109.5228 110.3466 108.7752 111.396 109.1714 110.0914 109.7564 107.6317 112.834 111.9118 105.7101 113.8986 106.3067 105.3641 109.5093 108.2952 111.9717 109.9891 108.1668 108.8994 111.5239 110.0759 110.6583 108.4514 109.6656 106.3067 113.5872 110.285 109.9347 108.9356 107.5269 106.2781 113.0007 111.7745 108.7147 104.0259 109.6471 109.582 104.023 112.0072 111.475 111.3329 110.4137 107.6236 111.1819 110.1735 110.1644 108.6921 109.6778 106.8425 106.2287 112.6794 110.5927 110.3891 109.7173 107.2439 116.688 123.9871 119.3145 112.4477 110.5562 112.8036 107.0087 106.8282 106.8483 112.0997 109.53 108.6143 108.911 111.2978 106.2088 113.6427 109.419 110.7138 107.9342 108.4258 106.4178 112.2884 111.6141 111.5341 107.4397 106.7913 106.861 110.3792 109.1103 111.8709 108.4985 108.7782 108.1192 121.4071 121.8761 116.6285 121.8507 119.8795 118.1551 125.2622 109.5001 125.2377 111.9884 108.0262 108.1843 109.8198 109.7224 109.0322 111.5148 109.9243 109.9769 109.3617 109.1831 106.759 110.2694 111.0095 110.9834 108.0727 108.0876 108.3121 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 23 11 11 6 6 6 12 12 12 27 27 27 5 5 5 12 12 12 27 27 27 5 5 5 6 6 6 27 27 27 4 4 4 11 11 11 16 16 16 4 4 4 9 9 9 16 16 16 4 4 4 9 9 9 11 11 11 4 4 4 13 13 13 28 28 28 4 4 4 7 7 7 28 28 28 6 6 6 10 10 10 29 29 29 6 6 6 8 8 8 29 29 29 7 7 18 18 19 19 7 7 7 15 15 15 19 19 19 7 7 7 15 15 15 18 18 18 5 5 5 30 30 30 31 31 31 1 1 1 5 5 5 34 34 34 4 4 4 35 35 35 36 36 36 6 6 6 37 37 37 38 38 38 8 8 8 21 21 21 8 8 17 17 8 8 8 46 46 46 47 47 47 18 18 51 51 52 52 15 15 53 53 1 1 1 3 3 3 23 23 23 54 54 54 55 55 55 24 24 24 56 56 56 57 57 57 1 1 1 1 1 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 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 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 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 21 21 21 21 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 11 11 11 23 23 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 16 16 16 7 7 7 7 7 7 7 7 7 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 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 21 21 21 21 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 5 14 34 3 24 9 11 16 9 11 16 9 11 16 7 13 28 7 13 28 7 13 28 14 35 36 14 35 36 14 35 36 10 30 31 10 30 31 10 30 31 1 14 34 1 14 34 1 14 34 41 42 43 41 42 43 41 42 43 8 10 29 8 10 29 8 10 29 17 37 38 17 37 38 17 37 38 15 18 19 15 18 19 15 18 19 9 32 33 9 32 33 9 32 33 17 21 17 21 17 21 20 46 47 20 46 47 20 46 47 48 49 50 48 49 50 48 49 50 7 32 33 7 32 33 7 32 33 12 39 40 12 39 40 12 39 40 11 39 40 11 39 40 11 39 40 15 44 45 15 44 45 15 44 45 13 44 45 13 44 45 22 53 22 53 22 51 52 22 51 52 22 51 52 2 21 2 21 2 21 2 20 2 20 25 54 55 25 54 55 26 56 57 26 56 57 26 56 57 58 59 60 58 59 60 58 59 60 177.112 60.1702 -60.9192 0.0081 -179.9584 -62.5732 177.4603 59.8454 167.3761 47.4096 -70.2052 55.2481 -64.7184 177.6668 59.8905 -178.584 -59.8566 -178.5928 -57.0674 61.66 -58.9253 62.6001 -178.6724 -34.7357 -155.0917 84.2496 -160.7603 78.8837 -41.775 79.1813 -41.1747 -161.8334 56.8006 -63.6221 179.166 166.5682 46.1455 -71.0663 -68.7197 170.8576 53.6458 -163.1315 -41.7042 75.4247 81.9632 -156.6095 -39.4806 -42.3142 79.1132 -163.7579 61.3484 -179.1169 -59.5486 -177.0506 -57.5159 62.0524 -49.8313 69.7035 -170.7282 178.249 -51.7232 62.4694 55.9305 -174.0417 -59.8491 -62.3683 67.6595 -178.1479 -178.6005 60.8328 -56.7967 -57.8437 -178.4103 63.9602 61.7549 -58.8117 -176.4412 -49.2326 -169.1739 70.7425 -178.2426 61.8161 -58.2675 66.1898 -53.7515 -173.8351 49.591 -73.0167 170.1156 179.0658 56.4581 -60.4096 -64.8146 172.5777 55.71 47.3383 -133.8484 166.2369 -14.9498 -74.9394 103.8739 164.4406 43.7272 -73.2545 44.8002 -75.9131 167.1052 -73.573 165.7137 48.732 -52.3107 68.4068 -172.1379 68.4462 -170.8363 -51.381 -172.0408 -51.3234 68.132 -52.4405 70.9081 -174.3134 68.9309 -167.7204 -52.942 -175.3749 -52.0262 62.7522 143.5735 22.5831 -97.4318 21.3326 -99.6578 140.3273 -95.8415 143.1681 23.1531 8.1412 130.5938 -111.4265 128.9506 -108.5968 9.3829 -111.5666 10.886 128.8657 55.0684 -65.9412 178.4642 176.5048 55.4952 -60.0993 -67.0183 171.9721 56.3776 -51.2038 70.1623 -173.0779 129.9246 -108.7093 8.0505 -4.3334 179.2004 174.4507 -2.0156 -55.1211 -174.2593 66.154 66.4233 -52.7149 -172.3016 -178.6819 62.1799 -57.4067 -148.6435 35.2573 -29.1345 154.7663 88.2609 -87.8383 177.635 -6.1863 -5.7217 170.4571 178.9409 -59.9988 57.8963 -1.0256 120.0347 -122.0702 178.6723 -59.8652 57.3997 58.6543 -179.8832 -62.6182 -61.1763 60.2862 177.5511 179.9362 -60.3224 60.193 58.1476 177.889 -61.5956 -58.3305 61.4109 -178.0737 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 360 360 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 60 60 60 1.00e+00 60 T NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 25200 NPrTT= 125898 LenC2= 20521 LenP2D= 62952. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 328 RedAO= T EigKep= 6.91D-04 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 Using GEDIIS/GDIIS optimizer. local minimum Step number 35 out of a maximum of 360 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00040 0.00176 0.00217 0.00237 0.00266 0.00336 0.00377 0.00434 0.00501 0.00561 0.00634 0.00781 0.00819 0.01171 0.01190 0.01435 0.01600 0.01950 0.02102 0.02152 0.02309 0.02693 0.02830 0.03286 0.03387 0.03427 0.03514 0.03561 0.03632 0.03927 0.04088 0.04255 0.04292 0.04319 0.04406 0.04485 0.04628 0.04689 0.04761 0.04780 0.04840 0.04908 0.04960 0.04978 0.05092 0.05118 0.05194 0.05268 0.05309 0.05406 0.05453 0.05496 0.05548 0.05557 0.05596 0.05609 0.05777 0.05858 0.05978 0.06107 0.06335 0.06939 0.07000 0.07178 0.07367 0.07739 0.07907 0.08063 0.08082 0.08156 0.08243 0.08325 0.08498 0.08637 0.08901 0.09295 0.09419 0.10054 0.10895 0.11345 0.11600 0.11695 0.11952 0.12569 0.12980 0.13750 0.14029 0.14481 0.15590 0.15776 0.15857 0.15889 0.15982 0.16005 0.16016 0.16025 0.16036 0.16058 0.16120 0.16738 0.18468 0.19039 0.19553 0.19935 0.21132 0.21367 0.21753 0.22230 0.22950 0.23333 0.24582 0.24865 0.25753 0.25931 0.26163 0.26280 0.26656 0.26873 0.27445 0.27664 0.27836 0.28326 0.28507 0.28793 0.28839 0.28920 0.29096 0.29274 0.29474 0.29759 0.30375 0.30621 0.30872 0.31557 0.32604 0.33363 0.33475 0.33756 0.33797 0.33831 0.33886 0.33935 0.33944 0.33994 0.34026 0.34060 0.34072 0.34090 0.34095 0.34100 0.34119 0.34140 0.34149 0.34170 0.34179 0.34189 0.34194 0.34258 0.34267 0.34281 0.34283 0.34295 0.34308 0.34323 0.34391 0.34762 0.34991 0.35293 0.36017 0.39577 0.48831 0.54747 0.74583 0.91998 RFO step: Lambda=-7.16371072D-08. 1 2 3 0.00115913 0.00000103 0.00000000 0.00000079 0.00000024 0.00000024 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 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 2.81880 2.64650 2.39963 2.36800 2.95252 2.91367 2.93647 2.10867 2.92043 2.92660 2.93244 2.95644 2.91806 2.09932 2.99789 2.94286 2.10814 2.91038 2.95015 2.95379 2.93572 2.09840 2.09281 2.09095 2.08939 2.94690 2.09215 2.96413 2.08597 2.09101 2.92373 2.09117 2.09703 2.08820 2.08323 2.86740 2.59395 2.08646 2.08530 2.08446 2.10010 2.08879 2.91475 2.09596 2.08904 2.08646 2.08677 2.08760 2.88661 2.08694 2.09666 2.78966 2.07514 2.87239 2.91957 2.08741 2.09762 2.91497 2.08875 2.09203 2.08801 2.09091 2.09111 2.03517 1.97637 1.81824 1.85058 2.08803 1.85395 1.86152 1.88672 1.71925 1.97848 2.01417 1.93593 1.92098 1.89646 1.94500 1.89979 1.92246 1.91321 1.88669 1.98090 1.95966 1.83891 1.96730 1.84004 1.86375 1.90004 1.89481 1.94981 1.91804 1.88518 1.91590 1.93915 1.90433 1.93418 1.90601 1.91167 1.86689 1.97839 1.91755 1.91302 1.90290 1.89209 1.85572 1.93501 1.96435 1.86966 1.84148 1.93020 1.92419 1.81393 1.95658 1.93321 1.95296 1.93813 1.87039 1.94367 1.92486 1.90593 1.90920 1.91075 1.86783 1.83562 1.91009 1.93381 1.94478 1.96581 1.87404 2.04430 2.14133 2.09702 1.95624 1.91368 1.95322 1.87320 1.87775 1.88665 1.96366 1.88693 1.93396 1.89761 1.91905 1.85900 1.99116 1.89213 1.91168 1.89350 1.90496 1.86627 1.95548 1.93556 1.93285 1.88288 1.87505 1.87899 1.94769 1.94653 1.93050 1.89791 1.87832 1.85942 2.16625 2.09998 2.01579 2.13173 2.12620 2.02421 2.14921 1.93103 2.20286 1.97133 1.90248 1.87297 1.94861 1.90960 1.85364 1.95313 1.90039 1.90715 1.92739 1.91878 1.85424 1.93819 1.94391 1.93912 1.88041 1.88006 1.87935 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1.86684 1.97839 1.91747 1.91310 1.90289 1.89212 1.85568 1.93501 1.96442 1.86959 1.84147 1.93019 1.92420 1.81395 1.95672 1.93313 1.95304 1.93808 1.87030 1.94358 1.92487 1.90600 1.90918 1.91077 1.86786 1.83569 1.91028 1.93365 1.94484 1.96578 1.87391 2.04430 2.14131 2.09704 1.95626 1.91369 1.95320 1.87318 1.87778 1.88663 1.96363 1.88683 1.93390 1.89771 1.91913 1.85901 1.99109 1.89210 1.91174 1.89353 1.90501 1.86622 1.95537 1.93555 1.93289 1.88294 1.87506 1.87900 1.94766 1.94658 1.93046 1.89792 1.87835 1.85941 2.16616 2.09992 2.01593 2.13168 2.12618 2.02428 2.14916 1.93099 2.20294 1.97153 1.90271 1.87282 1.94888 1.90942 1.85321 1.95309 1.90040 1.90724 1.92747 1.91886 1.85400 1.93827 1.94405 1.93901 1.88038 1.88004 1.87928 -2.78566 1.43951 -0.67819 0.02105 -3.10646 -1.07005 3.11266 1.08356 2.91677 0.81629 -1.21281 0.95598 -1.14450 3.10959 1.02347 -3.13825 -1.05913 -3.10542 -0.98396 1.09517 -1.00055 1.12091 -3.08315 -0.58487 -2.69737 1.49765 -2.81414 1.35654 -0.73162 1.36799 -0.74451 -2.83267 0.98473 -1.11770 3.11432 2.88922 0.78679 -1.26438 -1.19445 2.98631 0.93514 -2.87329 -0.74182 1.33871 1.40698 -2.74473 -0.66421 -0.80019 1.33129 -2.87137 0.99111 3.06952 -1.12034 3.11744 -1.08733 1.00599 -0.91524 1.16317 -3.02669 3.11795 -0.90868 1.11340 0.98280 -3.04383 -1.02174 -1.09100 1.16555 -3.09555 -3.08635 1.07383 -0.97409 -0.98008 -3.10309 1.13217 1.10987 -1.01314 -3.06106 -0.87728 -2.96493 1.20308 -3.12985 1.06570 -1.04948 1.12658 -0.96107 -3.07625 0.89376 -1.23985 3.01029 -3.12583 1.02374 -1.00930 -1.11327 3.03630 1.00326 0.83157 -2.34495 2.90468 -0.27184 -1.28870 1.81797 2.86048 0.74880 -1.28170 0.78408 -1.32760 2.92509 -1.28686 2.88465 0.85415 -0.96127 1.14374 -3.05441 1.12794 -3.05023 -0.96520 -3.06412 -0.95910 1.12593 -0.93506 1.20664 -3.06335 1.16639 -2.97510 -0.96190 -3.07770 -0.93601 1.07720 2.51437 0.42309 -1.64005 0.40195 -1.68933 2.53072 -1.68254 2.50935 0.44622 0.11344 2.18164 -1.99434 2.22840 -1.98658 0.12063 -1.96570 0.10250 2.20971 0.92472 -1.17106 3.08110 3.05683 0.96104 -1.06998 -1.18473 3.00267 0.97164 -0.87807 1.21141 -3.04265 2.29751 -1.89619 0.13293 -0.08693 3.10901 3.01871 -0.06853 -0.95089 -3.07751 1.13964 1.15999 -0.96663 -3.03266 -3.09556 1.06100 -1.00503 -2.61842 0.57152 -0.46395 2.72600 1.54375 -1.54949 3.12188 -0.06790 -0.07169 3.02171 -2.67943 -0.50205 1.49792 0.47678 2.65416 -1.62906 -3.04174 -0.90611 1.11196 1.08942 -3.05814 -1.04007 -0.95689 1.17874 -3.08637 -3.13067 -1.03471 1.06035 1.03241 3.12837 -1.05975 -1.00786 1.08810 -3.10003 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000047 0.000007 0.008721 0.001159 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.058357e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 1 1 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 16 16 17 17 18 18 18 19 19 19 20 20 20 21 21 23 24 24 24 25 25 25 26 26 26 11 23 22 23 5 6 12 27 9 11 16 7 13 28 8 10 29 15 18 19 10 30 31 32 33 14 34 14 35 36 17 37 38 39 40 17 21 41 42 43 44 45 20 46 47 48 49 50 22 51 52 22 53 24 25 54 55 26 56 57 58 59 60 1.4916 1.4005 1.2698 1.2531 1.5624 1.5418 1.5539 1.1159 1.5454 1.5487 1.5518 1.5645 1.5442 1.1109 1.5864 1.5573 1.1156 1.5401 1.5612 1.5631 1.5535 1.1104 1.1075 1.1065 1.1057 1.5594 1.1071 1.5685 1.1038 1.1065 1.5472 1.1066 1.1097 1.105 1.1024 1.5174 1.3727 1.1041 1.1035 1.103 1.1113 1.1053 1.5424 1.1091 1.1055 1.1041 1.1043 1.1047 1.5275 1.1044 1.1095 1.4762 1.0981 1.52 1.545 1.1046 1.11 1.5425 1.1053 1.1071 1.1049 1.1065 1.1066 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 11 5 5 5 6 6 12 4 4 4 9 9 11 4 4 4 7 7 13 6 6 6 8 8 10 7 7 7 15 15 18 5 5 5 10 10 30 7 7 7 9 9 32 1 1 1 5 5 14 4 4 4 14 14 35 6 6 6 17 17 37 11 11 11 12 12 39 8 8 17 5 5 5 41 41 42 13 13 13 15 15 44 8 8 8 20 20 46 8 8 8 48 48 49 18 18 18 22 22 51 15 15 22 2 2 20 1 1 3 23 23 23 25 25 54 24 24 24 26 26 56 25 25 25 58 58 59 1 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 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 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 23 6 12 27 12 27 27 9 11 16 11 16 16 7 13 28 13 28 28 8 10 29 10 29 29 15 18 19 18 19 19 10 30 31 30 31 31 9 32 33 32 33 33 5 14 34 14 34 34 14 35 36 35 36 36 17 37 38 37 38 38 12 39 40 39 40 40 17 21 21 41 42 43 42 43 43 15 44 45 44 45 45 20 46 47 46 47 47 48 49 50 49 50 50 22 51 52 51 52 52 22 53 53 20 21 21 3 24 24 25 54 55 54 55 55 26 56 57 56 57 57 58 59 60 59 60 60 116.6067 113.2379 104.1776 106.0305 119.6353 106.2235 106.657 108.1013 98.5055 113.3588 115.4036 110.9208 110.0643 108.6592 111.4405 108.8502 110.1489 109.6188 108.0991 113.497 112.2802 105.3617 112.7182 105.4265 106.785 108.8643 108.5644 111.7161 109.8957 108.013 109.7729 111.1051 109.11 110.8204 109.2064 109.5307 106.9649 113.3532 109.8677 109.6079 109.028 108.4087 106.3247 110.8676 112.5488 107.1235 105.5092 110.5926 110.2482 103.9308 112.1036 110.765 111.8963 111.0467 107.1654 111.364 110.2866 109.2017 109.389 109.4781 107.0189 105.173 109.4402 110.7993 111.4276 112.6327 107.3744 117.13 122.6889 120.1506 112.0841 109.6459 111.9113 107.3263 107.5873 108.097 112.5094 108.1132 110.8076 108.7253 109.9532 106.5126 114.085 108.4112 109.5314 108.4895 109.1462 106.9291 112.0409 110.8996 110.7439 107.881 107.4322 107.6583 111.5944 111.5278 110.6097 108.7424 107.6196 106.5372 124.1167 120.3201 115.4963 122.1393 121.8223 115.9784 123.1406 110.6399 126.2144 112.9486 109.0043 107.3134 111.6472 109.4121 106.2056 111.9061 108.8842 109.2714 110.4312 109.938 106.2399 111.0502 111.3777 111.1035 107.7397 107.7193 107.679 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 23 23 23 11 11 6 6 6 12 12 12 27 27 27 5 5 5 12 12 12 27 27 27 5 5 5 6 6 6 27 27 27 4 4 4 11 11 11 16 16 16 4 4 4 9 9 9 16 16 16 4 4 4 9 9 9 11 11 11 4 4 4 13 13 13 28 28 28 4 4 4 7 7 7 28 28 28 6 6 6 10 10 10 29 29 29 6 6 6 8 8 8 29 29 29 7 7 18 18 19 19 7 7 7 15 15 15 19 19 19 7 7 7 15 15 15 18 18 18 5 5 5 30 30 30 31 31 31 1 1 1 5 5 5 34 34 34 4 4 4 35 35 35 36 36 36 6 6 6 37 37 37 38 38 38 8 8 8 21 21 21 8 8 17 17 8 8 8 46 46 46 47 47 47 18 18 51 51 52 52 15 15 53 53 1 1 1 3 3 3 23 23 23 54 54 54 55 55 55 24 24 24 56 56 56 57 57 1 1 1 1 1 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 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 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 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 21 21 21 21 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 11 11 11 23 23 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 16 16 16 7 7 7 7 7 7 7 7 7 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 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 21 21 21 21 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 5 14 34 3 24 9 11 16 9 11 16 9 11 16 7 13 28 7 13 28 7 13 28 14 35 36 14 35 36 14 35 36 10 30 31 10 30 31 10 30 31 1 14 34 1 14 34 1 14 34 41 42 43 41 42 43 41 42 43 8 10 29 8 10 29 8 10 29 17 37 38 17 37 38 17 37 38 15 18 19 15 18 19 15 18 19 9 32 33 9 32 33 9 32 33 17 21 17 21 17 21 20 46 47 20 46 47 20 46 47 48 49 50 48 49 50 48 49 50 7 32 33 7 32 33 7 32 33 12 39 40 12 39 40 12 39 40 11 39 40 11 39 40 11 39 40 15 44 45 15 44 45 15 44 45 13 44 45 13 44 45 22 53 22 53 22 51 52 22 51 52 22 51 52 2 21 2 21 2 21 2 20 2 20 25 54 55 25 54 55 26 56 57 26 56 57 26 56 57 58 59 60 58 59 60 58 59 -159.589 82.4975 -38.8373 1.1786 -178.0496 -61.3144 178.3388 62.0787 167.1174 46.7706 -69.4895 54.7719 -65.5749 178.165 58.6371 -179.8147 -60.6877 -177.9313 -56.3832 62.7439 -57.3349 64.2132 -176.6597 -33.5003 -154.5277 85.8249 -161.2275 77.7451 -41.9024 78.3932 -42.6341 -162.2816 56.4225 -64.0365 178.4388 165.5396 45.0806 -72.4442 -68.4345 171.1065 53.5817 -164.6369 -42.5176 76.688 80.604 -157.2767 -38.0711 -45.8586 76.2607 -164.5337 56.7724 175.8569 -64.2029 178.6039 -62.3116 57.6286 -52.4515 66.633 -173.4268 178.6582 -52.0535 63.8086 56.3233 -174.3884 -58.5263 -62.4991 66.7892 -177.3487 -176.8313 61.5244 -55.8087 -56.1526 -177.7969 64.87 63.5953 -58.0489 -175.382 -50.2833 -169.8949 68.9148 -179.3491 61.0394 -60.1509 64.5276 -55.0839 -176.2742 51.1959 -71.0545 172.4583 -179.1125 58.637 -57.8501 -63.8037 173.9458 57.4587 47.6516 -134.3566 166.432 -15.5762 -73.8329 104.1589 163.8852 42.8938 -73.4474 44.9205 -76.0709 167.5878 -73.7366 165.272 48.9307 -55.114 65.4948 -175.0438 64.5869 -174.8043 -55.3429 -175.6006 -54.9918 64.4696 -53.565 69.1511 -175.4991 66.8369 -170.4469 -55.0971 -176.3283 -53.6122 61.7376 144.0796 24.27 -93.9469 23.0493 -96.7603 145.0229 -96.3846 143.8058 25.589 6.4808 124.9624 -114.2953 127.647 -113.8713 6.8709 -112.6521 5.8296 126.5718 52.9687 -67.1093 176.5176 175.1331 55.0551 -61.318 -67.8922 172.0299 55.6567 -50.3003 69.4232 -174.3236 131.6543 -108.6223 7.631 -4.9781 178.1336 172.955 -3.9333 -54.4744 -176.3194 65.3048 66.4734 -55.3715 -173.7474 -177.3518 60.8033 -57.5726 -150.0296 32.7385 -26.5902 156.1779 88.4424 -88.7895 178.8696 -3.8889 -4.1061 173.1353 -153.4542 -28.7375 85.8791 27.3468 152.0635 -93.32 -174.2605 -51.9027 63.7372 62.4748 -175.1673 -59.5274 -54.7973 67.5605 -176.7996 -179.2596 -59.1763 60.8661 59.2699 179.3532 -60.6044 -57.6401 62.4432 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 324.2442999999998 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 58 H 1S 2S 59 H 1S 2S 60 H 1S 2S 1 -3.7486 0.8986 -3.0535 4.9177 -206.4386 -152.5023 -159.5978 -7.3929 -6.9172 2.9132 -33.5924 20.3439 13.2484 -7.3929 -6.9172 2.9132 -396.1486 -9.4183 13.4979 40.5890 28.1502 -135.9198 8.6103 -0.6768 6.2746 -20.3872 -20295.6169 -1728.0889 -808.4155 -286.4749 -571.3694 26.0330 8.0934 8.0704 16.3946 -3091.4756 -3179.7853 -424.3942 65.5252 14.0961 2.2769 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 324.2442999999998 AuxInfo=1/0/N:26,19,16,25,24,17,13,12,14,20,10,18,9,21,15,22,6,4,7,11,23,8,5,2,3,1/CRV:14.3,15.3,16.3,21.3,24.1,25.1/rA:60OO1O1CCCCCCCCCCCC3CCCCCC3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s7;s5;s7s9;s1s5;s4;s6;s11s12;s8;s5;s13s15;s8;s8;s18;s15;s2s20s21;s1s3;s23;s24;s25;s4;s6;s7;s9;s9;s10;s10;s11;s12;s12;s13;s13;s14;s14;s16;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s21;s24;s24;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5510181 0.0755295 0.0713011 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= 298 300 300 300 300 MxSgAt= 60 MxSgA2= 60. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 60 60 60 1.00e+00 60 T SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 60 60 60 1.00e+00 60 T SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 60 60 60 1.00e+00 60 T SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 60 60 60 1.00e+00 60 T SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 60 60 60 1.00e+00 60 T SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 60 60 60 1.00e+00 60 T SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 60 60 60 1.00e+00 60 T SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 60 60 60 1.00e+00 60 T SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 60 60 60 1.00e+00 60 T SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 60 60 60 1.00e+00 60 T SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 60 60 60 1.00e+00 60 T SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 60 60 60 1.00e+00 60 T SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 60 60 60 1.00e+00 60 T SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 60 60 60 1.00e+00 60 T SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 60 60 60 1.00e+00 60 T SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 60 60 60 1.00e+00 60 T SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 60 60 60 1.00e+00 60 T SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 60 60 60 1.00e+00 60 T SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 60 60 60 1.00e+00 60 T SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 60 60 60 1.00e+00 60 T SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 60 60 60 1.00e+00 60 T SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 60 60 60 1.00e+00 60 T SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 60 60 60 1.00e+00 60 T SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 60 60 60 1.00e+00 60 T SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 60 60 60 1.00e+00 60 T SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 60 60 60 1.00e+00 60 T SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 60 60 60 1.00e+00 60 T SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 60 60 60 1.00e+00 60 T SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 60 60 60 1.00e+00 60 T SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 60 60 60 1.00e+00 60 T SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 60 60 60 1.00e+00 60 T SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 60 60 60 1.00e+00 60 T SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 60 60 60 1.00e+00 60 T SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 60 60 60 1.00e+00 60 T NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 25200 NPrTT= 125898 LenC2= 20443 LenP2D= 62570. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 328 RedAO= T EigKep= 7.07D-04 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 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= 300 301 301 301 301 MxSgAt= 60 MxSgA2= 60. 1 Closed 1 0 1 -1120.37470531645 -1120.60178344787 -0.227078131420 -1120.81377728462 -0.211993836748 -1119.26386051142 1.549916773203 -1120.84987519992 -1.586014688501 -1121.01822179122 -0.168346591299 -1121.02042903779 -0.002207246574 -1121.02084115840 -0.000412120609 -1121.02096485071 -0.000123692312 -1121.02098844312 -0.000023592411 -1121.02183326165 -0.000844818529 -1121.02186205197 -0.000028790314 -1121.02185433431 0.000007717659 -1121.02186304760 -0.000008713288 -1121.02186337835 -0.000000330749 -1121.02186338232 -0.000000003978 -1121.02186338292 -0.000000000594 -1121.02186338291 0.000000000005 -1121.02186338296 -0.000000000048 -1121.02186338 19 1.116714074676e+03 -7.522039918544e+03 2.827985310553e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 345358 IEndB= 345358 NGot= 402653184 MDV= 402432379 LenX= 402432379 LenY= 402324354 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. -1.47482033e+00 3.53522761e-01 -1.20134922e+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 8 8 8 6 6 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 -0.011373462 0.023451950 -0.014179630 0.054013699 -0.000924154 0.026828421 -0.000775952 -0.029870421 0.030170220 0.006507168 -0.001117877 -0.007810059 -0.001826529 0.013989686 0.000770835 0.001036291 0.001401380 0.009680211 -0.003107994 -0.001020584 -0.005722908 -0.001183460 0.006405444 0.005855545 0.000949611 0.000778022 0.000041252 0.003240793 -0.001527769 -0.001129540 0.024572310 -0.018643034 0.002680098 0.003105135 -0.007811794 -0.003265641 -0.005677180 0.000535195 -0.003966951 0.000778897 -0.016267506 0.008263958 -0.022429402 -0.008097450 -0.008910196 -0.000499029 -0.002760449 0.001447788 0.003832028 -0.000595856 0.002691348 -0.005289693 -0.000955986 -0.003269986 -0.000074759 -0.000621848 -0.004470767 -0.004681505 0.001986656 0.005772788 0.012414554 0.017869512 0.005971293 -0.028680195 -0.011519822 -0.018670224 -0.016336955 0.029343129 -0.023118554 -0.002937406 -0.006443722 0.005421837 -0.001036281 -0.000745004 0.001533653 -0.003842254 0.000698951 -0.000594223 0.000448755 0.004263272 0.007147139 -0.001047843 0.000769829 -0.009145430 0.002290547 -0.002907286 0.007455024 -0.001125325 -0.002465714 0.008214703 -0.003297000 0.006028109 -0.002099107 0.000667139 0.001581696 -0.007702392 0.004476472 0.005082262 0.002788350 0.000759998 0.000716419 0.006742406 0.002292135 -0.005712424 0.001372190 0.002913658 -0.001964167 -0.006547764 -0.004145618 -0.005538498 -0.001893128 -0.000109140 0.000193103 0.007425790 -0.005610481 0.002891820 -0.003077473 -0.005403659 -0.000759988 0.001579892 -0.003354931 -0.005672534 -0.002005254 -0.003911535 0.003592388 0.001494710 0.006710298 0.000608827 -0.001270389 -0.002037820 -0.000010455 -0.008716977 0.006949839 -0.002190885 0.001142691 -0.002741120 -0.002146987 0.005712018 -0.005076824 0.003843252 -0.002787086 -0.003617789 -0.004667070 -0.003485964 -0.003222842 0.005606429 0.000099767 0.005641969 -0.000416497 -0.000749051 0.006066789 0.004212234 0.001004093 0.002458081 0.002079072 -0.007374796 0.004135014 -0.005933415 0.002184532 0.002297307 0.007508900 -0.002869179 0.002165034 0.003868242 -0.007175255 0.000552247 -0.006352998 0.000213379 0.001527585 -0.001585448 0.005929769 -0.007122201 -0.000470807 0.001211299 -0.000059059 0.007637570 0.000854014 -0.001168108 0.000775103 -0.007693092 0.054013699 0.008973972 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1121.04168917403 -1121.04171956608 -0.000030392053 -1121.04171932784 0.000000238237 -1121.04171973218 -0.000000404335 -1121.04171983786 -0.000000105685 -1121.04171984156 -0.000000003700 -1121.04171984165 -0.000000000090 -1121.04171984167 -0.000000000020 -1121.04171984169 -0.000000000015 -1121.04171984 9 1.115220620502e+03 -7.464238172553e+03 2.799981885601e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 345358 IEndB= 345358 NGot= 402653184 MDV= 402432379 LenX= 402432379 LenY= 402324354 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V -18.801952 -18.758478 -18.737981 -10.025954 -9.973832 -9.955014 -9.931672 -9.930676 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29.115055 29.116970 29.117301 15.957153 15.956571 15.958158 15.954946 15.958325 15.957668 15.955948 15.957970 15.955910 15.956777 15.956399 15.956871 15.956881 15.952742 15.955248 15.957561 15.956910 15.958913 15.956799 15.955740 15.956822 15.957725 15.955661 2.481666 2.620816 2.802939 1.305470 1.375112 1.413020 1.368852 1.401768 1.435868 1.492671 1.512339 1.468989 1.481318 1.425657 1.448257 1.452340 1.407976 1.439537 1.434581 1.450408 1.478628 1.413906 1.276382 1.396103 1.339237 1.179999 1.238164 1.225006 1.041440 1.076647 1.122920 1.357340 1.145358 1.279831 1.219086 1.514243 1.252953 1.156402 1.186377 1.274794 1.147290 1.164355 1.291900 1.389964 1.205340 1.268933 1.243197 1.254975 1.195735 1.464708 1.440947 1.330791 1.339237 1.388703 1.445552 1.346961 1.429584 1.337634 1.307148 1.320415 1.485561 1.137088 1.506934 1.428651 1.227488 1.349683 1.584662 1.739450 1.875685 1.636468 2.250337 2.327511 1.814278 2.258568 1.641216 1.903065 1.114277 1.178420 1.148391 1.123241 1.105189 1.218405 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105.842737 1.115220620502D+03 PT32462S 2017-07-27T02:27:05.000+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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S|58 H 1S|2S|59 H 1S|2S|60 H 1S|2S 1.13228 0.85932 0.94296 0.89471 0.99975 1.23226 1.23498 0.12165 0.41097 0.41119 1.13247 0.85921 0.97353 0.84743 1.06154 1.35738 0.97516 0.23400 0.44833 0.32069 1.13247 0.85920 0.97371 0.84709 1.30757 1.05659 1.03857 0.42545 0.27465 0.29576 1.17428 0.81390 0.71706 0.60231 0.87861 0.86231 0.90045 0.04455 0.03174 0.12064 1.17432 0.81382 0.71926 0.52815 0.85910 0.87906 0.85722 -0.05371 -0.04158 -0.13334 1.17427 0.81389 0.71815 0.60258 0.87192 0.86287 0.90409 0.04241 0.03774 0.12242 1.17435 0.81393 0.71790 0.61986 0.84642 0.86395 0.89749 -0.01224 0.05144 0.13504 1.17433 0.81373 0.71488 0.62528 0.86660 0.85895 0.85920 0.01144 -0.08007 -0.09065 1.17425 0.81407 0.72086 0.65578 0.87330 0.89873 0.90573 0.12577 0.16542 0.21919 1.17423 0.81409 0.71850 0.65787 0.86640 0.89073 0.92326 0.09084 0.18357 0.23198 1.17436 0.81388 0.74027 0.58836 0.78490 0.86269 0.93316 -0.00016 0.06313 0.19085 1.17422 0.81412 0.71929 0.63911 0.86023 0.90397 0.92297 0.07965 0.17865 0.29807 1.17424 0.81412 0.72197 0.64279 0.86805 0.90194 0.91414 0.05676 0.17826 0.22845 1.17423 0.81414 0.72098 0.62028 0.89099 0.86143 0.93287 0.11566 0.10907 0.22611 1.17448 0.81374 0.76060 0.38112 0.91229 0.89940 0.73647 -0.12937 -0.22282 0.11586 1.17419 0.81421 0.72125 0.72801 0.93153 0.93051 0.86855 0.24244 0.27160 0.16129 1.17419 0.81409 0.72007 0.68960 0.89737 0.89088 0.91746 0.16537 0.15434 0.23415 1.17425 0.81413 0.72092 0.64736 0.87010 0.89918 0.90952 0.06754 0.19724 0.21672 1.17420 0.81418 0.72211 0.72738 0.93178 0.92674 0.86875 0.26291 0.25176 0.15409 1.17418 0.81409 0.72441 0.64158 0.88563 0.89570 0.93436 0.09420 0.15543 0.25307 1.17434 0.81388 0.74594 0.62399 0.91527 0.92056 0.80805 0.15777 0.23115 0.23754 1.17458 0.81385 0.79433 0.33553 0.83834 0.93904 0.71202 0.05488 0.03482 0.13444 1.17457 0.81391 0.80653 0.23827 0.85084 0.82458 0.79147 0.04363 0.09263 0.12400 1.17420 0.81413 0.72671 0.63615 0.87252 0.91184 0.92160 0.07376 0.18681 0.19561 1.17424 0.81431 0.72567 0.58574 0.84860 0.91179 0.92040 0.04777 0.14695 0.17530 1.17421 0.81434 0.72596 0.67204 0.90308 0.90673 0.91565 0.18082 0.19028 0.20619 0.52081 0.24596 0.52455 0.23223 0.51952 0.26745 0.51930 0.27416 0.51885 0.25345 0.52248 0.24735 0.52161 0.25023 0.52102 0.21537 0.52116 0.25705 0.52090 0.24166 0.52081 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 58 H 1S 2S 59 H 1S 2S 60 H 1S 2S 1 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S|58 H 1S|2S|59 H 1S|2S|60 H 1S|2S 1.13240 0.85924 0.94885 0.91358 0.99581 1.21732 1.20225 0.17703 0.44359 0.39297 1.13255 0.85914 0.97665 0.86727 1.03409 1.35341 0.97291 0.25344 0.45905 0.32778 1.13253 0.85916 0.97585 0.85626 1.28673 1.04743 1.04366 0.44044 0.33846 0.25917 1.17434 0.81391 0.71552 0.61898 0.86828 0.85068 0.89517 0.04378 0.03163 0.10260 1.17435 0.81385 0.71877 0.53572 0.85146 0.86988 0.85761 -0.05182 -0.04065 -0.10909 1.17430 0.81391 0.71650 0.62237 0.86616 0.85929 0.89787 0.03984 0.03710 0.13146 1.17437 0.81394 0.71723 0.62891 0.84258 0.86161 0.89205 -0.01088 0.04281 0.13501 1.17437 0.81374 0.71406 0.63476 0.86032 0.85647 0.85341 0.01265 -0.06901 -0.08135 1.17429 0.81410 0.71934 0.67069 0.86862 0.89053 0.89898 0.12873 0.15554 0.21085 1.17426 0.81411 0.71744 0.67005 0.85880 0.88820 0.91705 0.08985 0.18764 0.21885 1.17449 0.81384 0.73968 0.62875 0.74953 0.84879 0.93141 -0.00562 0.04905 0.18324 1.17429 0.81417 0.71915 0.65487 0.84434 0.89498 0.91751 0.09278 0.17974 0.26245 1.17428 0.81414 0.72070 0.65746 0.85335 0.89603 0.91152 0.05077 0.17462 0.22786 1.17429 0.81417 0.72116 0.64089 0.87757 0.85551 0.92645 0.12682 0.11384 0.21040 1.17453 0.81376 0.76121 0.40717 0.89068 0.89506 0.73761 -0.12250 -0.19854 0.10078 1.17421 0.81423 0.72010 0.73256 0.92823 0.92571 0.86370 0.23885 0.26451 0.15531 1.17423 0.81411 0.71882 0.70265 0.89084 0.88179 0.91177 0.16732 0.14657 0.23269 1.17428 0.81415 0.71993 0.66191 0.86523 0.89269 0.90322 0.08129 0.17818 0.20287 1.17424 0.81420 0.72089 0.73594 0.92699 0.92029 0.86037 0.25813 0.24660 0.15358 1.17424 0.81411 0.72204 0.66684 0.86980 0.89123 0.92590 0.09324 0.16856 0.23677 1.17438 0.81392 0.74529 0.62941 0.89940 0.91515 0.80966 0.15363 0.21147 0.23406 1.17464 0.81389 0.79262 0.35056 0.82051 0.93057 0.70710 0.05520 0.03691 0.13960 1.17468 0.81392 0.80869 0.25755 0.83595 0.77611 0.81128 0.05882 0.11974 0.08993 1.17425 0.81417 0.72594 0.65356 0.87732 0.90829 0.89922 0.10537 0.18722 0.15702 1.17429 0.81434 0.72487 0.60390 0.85753 0.91894 0.88057 0.07837 0.17665 0.12169 1.17426 0.81438 0.72473 0.68515 0.88642 0.90948 0.90618 0.16642 0.20980 0.20663 0.51554 0.27074 0.51786 0.24884 0.51387 0.28279 0.51354 0.28485 0.51389 0.26576 0.51715 0.26434 0.51736 0.25607 0.51379 0.22630 0.51644 0.26800 0.51557 0.25551 0.51613 0.25671 0.51335 0.26844 0.51182 0.26480 0.51398 0.24713 0.51342 0.25796 0.50933 0.24850 0.51451 0.26791 0.50963 0.26838 0.51386 0.25056 0.51348 0.26764 0.51580 0.26906 0.51301 0.26601 0.51208 0.25996 0.51155 0.25391 0.50868 0.24607 0.50803 0.26073 0.51121 0.23351 0.50899 0.25242 0.50558 0.26428 0.51148 0.25805 0.51331 0.27805 0.51085 0.26549 0.51100 0.27947 0.51055 0.28077 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 O O O C C 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 -0.283045 -0.236273 -0.239701 -0.114905 0.379914 -0.158805 -0.097638 0.230585 -0.531685 -0.536269 -0.113168 -0.554272 -0.480732 -0.461081 0.540254 -0.817409 -0.640795 -0.493764 -0.811216 -0.562727 -0.586382 0.178387 0.253314 -0.502348 -0.351136 -0.683444 0.213714 0.233305 0.203342 0.201611 0.220346 0.218506 0.226569 0.259908 0.215560 0.228922 0.227165 0.218204 0.223377 0.238888 0.228616 0.242164 0.217581 0.221995 0.235578 0.218886 0.215143 0.220977 0.227961 0.234547 0.245250 0.231243 0.255279 0.238585 0.230144 0.230473 0.208641 0.223658 0.209529 0.208674 0.00000 -1.56803031e+00 6.36420086e-02 -1.50812324e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.9855 0.1618 -3.8333 5.5321 -205.2439 -150.9913 -163.8852 -9.8935 -7.7395 1.6951 -31.8704 22.3822 9.4882 -9.8935 -7.7395 1.6951 -426.2337 -10.0354 3.5555 29.2968 -2.3597 -165.0948 9.6315 -2.8469 3.8133 -24.8618 -19838.8579 -1986.2845 -958.7594 -483.7574 -712.1094 54.3945 -86.8383 -57.4204 -71.3197 -3081.4922 -3292.6304 -484.0570 -25.8351 -8.1649 -11.8863 0 -1121.0417198 4.632E-9 1.369E-5 -23.6948776,16.6406004,7.0542772,-7.3555947,-5.7540921,1.2602652 C01 [X(C23H34O3)] -1.5680303 0.063642 -1.5081232 @ 0.000028383 0.000013274 -0.000006009 0.000009769 -0.000002710 0.000003294 0.000005844 -0.000014580 -0.000026150 0.000006404 -0.000028323 -0.000015500 0.000001339 0.000017061 -0.000002713 -0.000000130 0.000003980 -0.000003255 0.000005860 0.000012850 -0.000001005 0.000005162 -0.000001216 0.000024864 0.000001215 -0.000001584 0.000000552 -0.000011011 -0.000005688 0.000015374 -0.000018847 -0.000026497 -0.000003733 -0.000014096 0.000014316 0.000017714 -0.000016303 -0.000015520 0.000003917 0.000037140 -0.000000003 -0.000021927 -0.000015321 -0.000013508 -0.000016983 -0.000004148 0.000002077 -0.000003801 0.000024783 0.000015740 -0.000001011 0.000003341 -0.000000407 0.000007946 0.000005123 0.000011990 -0.000022407 0.000012029 -0.000013329 0.000021832 0.000039720 0.000009791 0.000015036 -0.000054955 -0.000003774 0.000001343 -0.000039151 0.000045321 0.000027897 0.000047498 0.000014655 0.000027137 -0.000043428 -0.000022711 -0.000011220 0.000012004 0.000012886 0.000020598 -0.000001649 -0.000002848 -0.000004111 0.000003186 0.000004742 -0.000000292 -0.000001157 -0.000001716 -0.000005837 -0.000000276 -0.000002559 -0.000004416 0.000004335 -0.000005668 0.000008357 0.000001059 -0.000002864 0.000009117 -0.000002277 -0.000005372 -0.000000290 -0.000004659 0.000001000 -0.000013477 -0.000001459 -0.000000797 -0.000017633 0.000000711 0.000007215 -0.000003486 0.000002777 0.000007212 -0.000004372 -0.000000313 -0.000002857 -0.000013990 0.000000677 -0.000005762 -0.000000893 -0.000003497 0.000006105 -0.000013327 0.000002243 0.000014063 0.000002177 0.000003502 0.000001938 0.000000228 -0.000003399 0.000004914 0.000006169 -0.000004809 0.000003317 0.000003483 -0.000007668 0.000004153 -0.000008275 -0.000001643 -0.000006069 -0.000000588 0.000002661 -0.000005173 0.000013609 0.000001847 0.000008102 0.000011572 0.000006435 -0.000001327 0.000010039 -0.000006352 0.000003189 0.000007417 -0.000000854 -0.000010137 0.000000028 -0.000001811 0.000000712 0.000007479 -0.000011133 0.000000702 -0.000005533 -0.000018797 -0.000019913 -0.000014456 -0.000007990 -0.000002790 -0.000013905 0.000007248 0.000014746 0.000011771 0.000007227 -0.000020464 0.000000055 0.000000210 -0.000016463 -0.000008439 -0.000009349 0.000002950 -0.000002209 0.000016748 0.000003631 -0.000007763 324.2442999999998 AuxInfo=1/0/N:26,19,16,25,24,17,13,12,14,20,10,18,9,21,15,22,6,4,7,11,23,8,5,2,3,1/CRV:14.3,15.3,16.3,21.3,24.1,25.1/rA:60OO1O1CCCCCCCCCCCC3CCCCCC3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s7;s5;s7s9;s1s5;s4;s6;s11s12;s8;s5;s13s15;s8;s8;s18;s15;s2s20s21;s1s3;s23;s24;s25;s4;s6;s7;s9;s9;s10;s10;s11;s12;s12;s13;s13;s14;s14;s16;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s21;s24;s24;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000102409 EM64L-G09RevD.01 27-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 174 C1[X(C23H34O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 324.2442999999998 0 1 AuxInfo=1/0/N:26,19,16,25,24,17,13,12,14,20,10,18,9,21,15,22,6,4,7,11,23,8,5,2,3,1/CRV:14.3,15.3,16.3,21.3,24.1,25.1/rA:60OO1O1CCCCCCCCCCCC3CCCCCC3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s7;s5;s7s9;s1s5;s4;s6;s11s12;s8;s5;s13s15;s8;s8;s18;s15;s2s20s21;s1s3;s23;s24;s25;s4;s6;s7;s9;s9;s10;s10;s11;s12;s12;s13;s13;s14;s14;s16;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s21;s24;s24;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7415.inp" -scrdir="/scratch/" chk=000102409-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000102409 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 16 16 16 12 12 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 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 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 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| 0.000718 0.000110 0.087129 0.022305 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.174641e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2427.9939850744 328 760 328 98 98 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 60 60 60 1.00e+00 60 T C23H34O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 324.2442999999998 AuxInfo=1/0/N:26,19,16,25,24,17,13,12,14,20,10,18,9,21,15,22,6,4,7,11,23,8,5,2,3,1/CRV:14.3,15.3,16.3,21.3,24.1,25.1/rA:60OO1O1CCCCCCCCCCCC3CCCCCC3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s7;s5;s7s9;s1s5;s4;s6;s11s12;s8;s5;s13s15;s8;s8;s18;s15;s2s20s21;s1s3;s23;s24;s25;s4;s6;s7;s9;s9;s10;s10;s11;s12;s12;s13;s13;s14;s14;s16;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s21;s24;s24;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5510181 0.0755295 0.0713011 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= 25200 NPrTT= 125898 LenC2= 20443 LenP2D= 62570. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 328 RedAO= T EigKep= 7.07D-04 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 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= 299 299 303 303 304 MxSgAt= 60 MxSgA2= 60. 1 Closed 1 0 1 -1120.42713565417 -1120.63455750987 -0.207421855708 -1120.76390858365 -0.129351073774 -1119.68528564799 1.078622935657 -1120.94307814135 -1.257792493359 -1121.01832256878 -0.075244427429 -1121.04007537536 -0.021752806586 -1121.04091875672 -0.000843381353 -1121.04106520946 -0.000146452745 -1121.04111836963 -0.000053160167 -1121.04154072266 -0.000422353034 -1121.04156588504 -0.000025162373 -1121.04156016009 0.000005724951 -1121.04156659410 -0.000006434017 -1121.04156683290 -0.000000238796 -1121.04156683855 -0.000000005654 -1121.04156683916 -0.000000000604 -1121.04156683929 -0.000000000137 -1121.04156683928 0.000000000018 -1121.04156684 19 1.115221266715e+03 -7.464239189240e+03 2.799982370611e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 345910 IEndB= 345910 NGot= 402653184 MDV= 402431827 LenX= 402431827 LenY= 402323802 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= 60. Will process 61 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652252 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 72. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 970000000 NMat= 72 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 72 NMatS0= 72 NMatT0= 0 NMatD0= 72 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 There are 183 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 183 vectors produced by pass 0 Test12= 2.25D-14 1.00D-09 XBig12= 3.99D+02 1.18D+01. AX will form 72 AO Fock derivatives at one time. 180 vectors produced by pass 1 Test12= 2.25D-14 1.00D-09 XBig12= 1.84D+02 3.70D+00. 180 vectors produced by pass 2 Test12= 2.25D-14 1.00D-09 XBig12= 2.88D-01 4.95D-02. 180 vectors produced by pass 3 Test12= 2.25D-14 1.00D-09 XBig12= 1.04D-04 6.51D-04. 91 vectors produced by pass 4 Test12= 2.25D-14 1.00D-09 XBig12= 8.03D-09 6.15D-06. 16 vectors produced by pass 5 Test12= 2.25D-14 1.00D-09 XBig12= 8.56D-13 1.26D-07. 2 vectors produced by pass 6 Test12= 2.25D-14 1.00D-09 XBig12= 1.80D-15 1.89D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 832 with 183 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 252.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 337.268 -6.670 224.773 -15.726 -1.196 196.923 485.207 -26.912 375.598 -45.361 0.413 394.952 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10493.900S 2017-07-27T03:11:17.000+02:00 -18.80194 -18.75847 -18.73798 -10.02595 -9.97383 -9.95501 -9.93166 -9.93068 -9.91525 -9.91256 -9.91160 -9.90901 -9.90752 -9.90497 -9.90265 -9.90259 -9.90143 -9.89956 -9.89877 -9.89845 -9.89835 -9.89790 -9.89696 -9.89686 -9.88719 -9.88418 -1.00354 -0.92964 -0.92747 -0.80022 -0.78201 -0.73539 -0.72694 -0.72328 -0.69970 -0.68525 -0.66571 -0.65743 -0.64628 -0.62415 -0.61598 -0.60785 -0.57690 -0.56134 -0.55197 -0.54106 -0.52348 -0.51596 -0.49599 -0.48698 -0.48022 -0.45114 -0.44655 -0.43887 -0.43287 -0.42903 -0.42251 -0.41351 -0.40983 -0.40137 -0.39766 -0.39093 -0.38819 -0.38441 -0.37626 -0.37231 -0.36793 -0.36204 -0.36096 -0.35531 -0.35142 -0.34598 -0.34310 -0.33934 -0.33760 -0.33232 -0.32759 -0.32149 -0.32025 -0.31573 -0.31110 -0.30873 -0.30333 -0.30101 -0.29630 -0.29572 -0.29034 -0.28917 -0.28369 -0.28021 -0.27618 -0.27342 -0.25865 -0.25091 -0.24578 -0.22706 -0.22522 -0.18523 -0.08481 -0.04440 0.01803 0.04925 0.06197 0.06338 0.07295 0.07644 0.08560 0.08800 0.09271 0.09354 0.09914 0.10329 0.10589 0.10800 0.11300 0.11709 0.12101 0.12555 0.12847 0.12861 0.13062 0.13229 0.13555 0.13761 0.14472 0.14596 0.15099 0.15341 0.15468 0.15821 0.16317 0.16859 0.17058 0.17268 0.17346 0.17555 0.18026 0.18419 0.18528 0.19085 0.19522 0.19715 0.20123 0.20351 0.20652 0.21147 0.21469 0.21741 0.21802 0.22453 0.22756 0.23199 0.23698 0.23930 0.24267 0.24727 0.25153 0.25938 0.26201 0.26646 0.27169 0.27470 0.27833 0.28542 0.28854 0.29137 0.29624 0.29976 0.30473 0.30579 0.31101 0.31613 0.32145 0.33541 0.33642 0.34001 0.34421 0.34890 0.35218 0.36223 0.36449 0.36763 0.37061 0.37668 0.38634 0.39263 0.39595 0.39853 0.40928 0.41194 0.42105 0.42498 0.43199 0.43555 0.43926 0.43994 0.44937 0.45786 0.46444 0.46838 0.46960 0.47862 0.48220 0.49271 0.50414 0.51033 0.51576 0.52085 0.52462 0.53030 0.53868 0.54648 0.56026 0.56319 0.56931 0.58166 0.59541 0.60585 0.61012 0.61952 0.62502 0.63494 0.64423 0.65474 0.66494 0.67335 0.68743 0.70487 0.71352 0.73633 0.74728 0.77052 0.78464 0.80196 0.82286 0.82999 0.83928 0.84671 0.86690 0.87222 0.87800 0.88897 0.89481 0.89953 0.91238 0.92329 0.93756 0.94467 0.95236 0.95554 0.95950 0.97244 0.97550 0.98112 0.99763 1.01133 1.01892 1.02494 1.03742 1.04465 1.06123 1.06984 1.07825 1.08245 1.08852 1.09830 1.10250 1.11578 1.12085 1.12706 1.12845 1.13526 1.14362 1.15623 1.16074 1.17321 1.17409 1.18905 1.19647 1.22682 1.22987 1.24096 1.26457 1.26619 1.28069 1.30647 1.31237 1.32051 1.33312 1.33628 1.37384 1.40063 1.41802 1.44222 1.46436 1.48778 1.54143 1.63410 1.64067 1.69524 1.71173 1.83280 22.38040 22.39935 22.47805 22.53473 22.54442 22.59353 22.59562 22.60502 22.61428 22.62863 22.63203 22.63797 22.65106 22.65675 22.67290 22.67653 22.68647 22.70152 22.71310 22.73675 22.74961 22.76211 22.78963 41.53618 41.56637 41.56967 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 O O O C C 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 -0.283125 -0.236281 -0.239722 -0.115188 0.380412 -0.159029 -0.097463 0.230244 -0.531814 -0.536367 -0.112964 -0.554236 -0.480563 -0.460844 0.540464 -0.817511 -0.640840 -0.493684 -0.811244 -0.562817 -0.586372 0.178379 0.253267 -0.502243 -0.351066 -0.683484 0.213701 0.233434 0.203392 0.201534 0.220291 0.218503 0.226602 0.259836 0.215574 0.228961 0.227128 0.218139 0.223310 0.238824 0.228612 0.242159 0.217562 0.222008 0.235575 0.218873 0.215130 0.220984 0.227980 0.234547 0.245273 0.231269 0.255278 0.238579 0.230103 0.230443 0.208614 0.223666 0.209534 0.208670 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 25 26 O O O C C C C C C C C C C C C C C C C C C C C C C C -0.283125 -0.236281 -0.239722 0.098513 0.380412 0.074406 0.105929 0.230244 -0.109989 -0.091261 0.146872 -0.109701 -0.035296 0.001289 0.540464 -0.129177 -0.183256 -0.059681 -0.127733 -0.086275 -0.331093 0.178379 0.253267 -0.033560 0.087990 -0.041614 0.00000 -1.57636286e+00 1.72437546e-01 1.49035654e+00 3.37267833e+02 -6.67025143e+00 2.24773212e+02 -1.57258647e+01 -1.19608439e+00 1.96923313e+02 -14.6963 -13.4889 -7.8361 -6.2464 -0.0011 -0.0005 0.0006 23.0171 29.8689 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -13.2268 22.8603 29.7686 34.3302 48.7049 53.3543 85.4424 93.9047 115.9729 139.8585 142.5650 159.7613 166.6723 181.8932 205.5856 209.3474 221.6532 232.0624 233.9736 249.5602 260.6426 265.5423 277.9641 300.8613 304.7552 317.5846 351.5444 362.4165 371.7576 385.6108 406.7081 425.7230 450.1075 469.4347 492.6394 505.2492 526.7505 535.4985 546.0813 552.1650 566.8792 598.8615 622.0288 644.0371 671.4945 689.8558 729.0183 738.4540 745.4727 774.4784 802.7906 824.3184 830.2384 840.7256 857.8221 866.4172 875.7231 881.6826 896.9767 912.7961 917.9715 924.1917 937.9251 952.5394 956.6937 969.0477 974.4492 997.8566 1001.3054 1022.7628 1028.6605 1032.7759 1043.0743 1048.8720 1055.9532 1076.2076 1076.8020 1086.2428 1092.2876 1108.9127 1115.9188 1116.7139 1123.8589 1129.5547 1135.1620 1144.9592 1160.7283 1179.1516 1186.6856 1190.1461 1206.1417 1209.2868 1213.8769 1220.0500 1230.3214 1237.3491 1247.0017 1257.3573 1270.1985 1273.5611 1278.8897 1279.5052 1287.1537 1292.4987 1297.5517 1303.2444 1319.3120 1322.4299 1325.4517 1332.1463 1333.1002 1340.5066 1344.9274 1348.2835 1352.4115 1354.4874 1356.3202 1369.1617 1391.2579 1392.8716 1394.0875 1441.4251 1442.3358 1457.4660 1459.2557 1465.4487 1466.4880 1469.7644 1472.5855 1475.3094 1479.5961 1480.6604 1483.8783 1486.7203 1486.8362 1491.4937 1494.3487 1584.3745 1622.3351 1636.2771 2908.9944 2916.5452 2951.9382 2959.9697 2961.1996 2971.2483 2974.3752 2976.1175 2977.4468 2980.1563 2987.0313 2992.3687 2994.5679 2997.9694 2999.0165 3011.4483 3019.1735 3026.3905 3034.9466 3039.4826 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