Gaussian 09 GINC-KIMIK2062 CBGUSER 000099606 EM64L-G09RevD.01 28-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 352.25439999999975 0 1 AuxInfo=1/0/N:20,19,25,17,15,27,22,11,16,18,10,14,21,26,23,13,24,12,8,6,28,9,7,5,2,4,1,3/CRV:3.3,6.3,14.3,15.3,17.3,21.3,25.1,26.1/rA:60OO1OO1CCCCCCCCCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s6;s8;s7;s8s10;s7;s9;s5;s6;s12s14;s13s15;s9;s7;s9;s13;s18;s12;s2s21s22;s23;s3s23;s25;s3s4s27;s6;s8;s10;s10;s11;s11;s12;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s1;s22;s22;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32408.inp" -scrdir="/scratch/" chk=000099606.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 000099606 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 16 12 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 15.9949146 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 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 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R64 1 1 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 25 25 26 27 27 5 55 24 26 28 28 6 7 14 8 15 29 10 12 19 9 11 30 13 18 20 11 31 32 33 34 16 23 35 17 21 36 16 37 38 17 39 40 41 42 43 44 22 45 46 47 48 49 50 51 52 24 53 54 24 56 57 25 26 27 58 59 28 60 1.4359 0.9717 1.23 1.402 1.3703 1.2267 1.556 1.5542 1.5408 1.5573 1.5426 1.098 1.5517 1.5621 1.5429 1.5759 1.54 1.0963 1.5638 1.5585 1.5521 1.527 1.0973 1.0977 1.0941 1.0949 1.5402 1.5018 1.0993 1.535 1.5404 1.1001 1.535 1.0944 1.096 1.5262 1.0967 1.0955 1.0949 1.0986 1.0971 1.0964 1.5205 1.0953 1.0999 1.0945 1.094 1.0959 1.0966 1.0924 1.0951 1.509 1.0964 1.0942 1.5066 1.0938 1.0954 1.4398 1.337 1.3366 1.0849 1.0798 1.4781 1.0838 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 5 26 1 1 1 6 6 7 5 5 5 8 8 15 5 5 5 10 10 12 6 6 6 9 9 11 8 8 8 13 13 18 7 7 7 11 11 31 8 8 8 10 10 33 7 7 7 16 16 23 9 9 9 17 17 21 5 5 5 16 16 37 6 6 6 17 17 39 12 12 12 14 14 41 13 13 13 15 15 43 9 9 9 22 22 45 7 7 7 47 47 48 9 9 9 50 50 51 13 13 13 24 24 53 18 18 18 24 24 56 12 12 25 2 2 21 23 23 27 3 3 23 25 25 28 3 3 4 1 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 55 28 6 7 14 7 14 14 8 15 29 15 29 29 10 12 19 12 19 19 9 11 30 11 30 30 13 18 20 18 20 20 11 31 32 31 32 32 10 33 34 33 34 34 16 23 35 23 35 35 17 21 36 21 36 36 16 37 38 37 38 38 17 39 40 39 40 40 14 41 42 41 42 42 15 43 44 43 44 44 22 45 46 45 46 46 47 48 49 48 49 49 50 51 52 51 52 52 24 53 54 53 54 54 24 56 57 56 57 57 25 26 26 21 22 22 27 58 58 23 59 59 28 60 60 4 27 27 108.5994 119.8055 108.0076 108.5707 107.7641 113.6685 115.0963 103.4282 113.2512 111.8663 106.3179 111.3396 107.7194 105.8468 110.4623 102.9706 113.225 108.7362 108.805 112.484 112.5495 110.2922 106.9043 113.5098 107.0543 106.0423 109.5228 112.8318 111.249 107.9317 109.3738 105.7934 113.4248 110.8901 109.7475 107.9593 108.9962 105.4966 111.8985 110.9046 110.3149 109.5413 107.4183 106.5641 104.424 116.1278 110.2167 110.2132 107.7446 107.8288 111.7822 113.1335 107.8646 110.0578 107.2487 106.4126 106.4927 112.5116 111.5197 108.8942 109.8212 107.5721 113.0064 109.7614 110.18 108.4179 109.1841 106.0385 107.3459 115.7786 108.7691 112.1376 107.9389 104.5805 113.0754 109.9089 109.7378 109.1254 109.0241 105.6996 114.3544 111.1271 108.5211 109.3107 107.6737 105.4079 111.6021 113.2836 110.7644 106.1451 107.2294 107.4903 110.7876 113.1331 111.4824 106.9051 106.7378 107.4669 111.6201 109.5238 112.6239 108.326 107.178 107.3845 109.5674 112.0977 109.595 108.9235 108.8002 107.7874 118.5287 123.8184 117.6529 121.6675 121.6779 116.4209 120.8997 119.1299 119.9703 123.7807 108.3675 127.8435 120.5547 121.3445 118.1008 122.0808 117.3064 120.6128 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 55 55 55 28 28 26 26 1 1 1 7 7 7 14 14 14 1 1 1 6 6 6 14 14 14 1 1 1 6 6 6 7 7 7 5 5 5 15 15 15 29 29 29 5 5 5 8 8 8 29 29 29 5 5 5 12 12 12 19 19 19 5 5 5 10 10 10 19 19 19 5 5 5 10 10 10 12 12 12 6 6 6 11 11 11 30 30 30 6 6 6 9 9 9 30 30 30 8 8 8 18 18 18 20 20 20 8 8 8 13 13 13 20 20 20 8 8 8 13 13 13 18 18 18 7 7 7 31 31 31 32 32 32 7 7 7 23 23 23 35 35 35 7 7 16 16 35 35 9 9 9 21 21 21 36 36 36 9 9 9 17 17 17 36 36 36 5 5 5 37 37 37 38 38 38 6 6 6 39 39 39 40 40 40 9 9 9 45 45 45 46 46 46 13 13 53 53 54 54 18 18 56 56 57 57 12 12 26 26 12 12 25 25 23 23 58 58 25 25 60 60 1 1 1 3 3 3 3 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 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 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 23 23 25 25 25 25 27 27 27 27 5 5 5 26 26 28 28 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 14 14 14 14 14 14 14 14 14 8 8 8 8 8 8 8 8 8 15 15 15 15 15 15 15 15 15 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 19 19 19 19 19 19 19 19 19 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 16 16 16 23 23 23 23 23 23 17 17 17 17 17 17 17 17 17 21 21 21 21 21 21 21 21 21 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 6 7 14 23 59 4 27 8 15 29 8 15 29 8 15 29 10 12 19 10 12 19 10 12 19 16 37 38 16 37 38 16 37 38 9 11 30 9 11 30 9 11 30 17 39 40 17 39 40 17 39 40 11 31 32 11 31 32 11 31 32 16 23 35 16 23 35 16 23 35 47 48 49 47 48 49 47 48 49 13 18 20 13 18 20 13 18 20 10 33 34 10 33 34 10 33 34 17 21 36 17 21 36 17 21 36 22 45 46 22 45 46 22 45 46 50 51 52 50 51 52 50 51 52 8 33 34 8 33 34 8 33 34 14 41 42 14 41 42 14 41 42 25 26 25 26 25 26 15 43 44 15 43 44 15 43 44 24 53 54 24 53 54 24 53 54 12 41 42 12 41 42 12 41 42 13 43 44 13 43 44 13 43 44 24 56 57 24 56 57 24 56 57 2 22 2 22 2 22 2 21 2 21 2 21 27 58 27 58 3 59 3 59 28 60 28 60 3 4 3 4 -46.9178 76.7599 -171.8397 -0.0256 179.0006 -179.9481 0.0933 170.3732 -62.8147 52.2772 49.8348 176.6469 -68.2612 -69.1956 57.6165 172.7084 -168.7961 75.2426 -46.485 -48.5752 -164.5364 73.7359 76.9288 -39.0324 -160.7601 -86.1808 154.5914 33.6129 153.2545 34.0268 -86.9517 28.6733 -90.5544 148.4671 -179.8258 -51.9435 62.9106 53.0849 -179.0329 -64.1787 -62.5474 65.3349 -179.811 -179.2972 59.5534 -56.8579 -51.4571 -172.6065 70.9822 65.3227 -55.8267 -172.238 52.5795 -69.0912 174.75 164.8844 43.2137 -72.9451 -72.289 166.0403 49.8814 34.7851 -86.7837 150.2572 -82.4049 156.0263 33.0672 157.013 35.4442 -87.5149 -61.669 58.0661 178.9353 61.5605 -178.7043 -57.8351 -177.8969 -58.1618 62.7074 -54.5154 -174.7613 66.5165 179.3178 59.0719 -59.6503 62.6592 -57.5867 -176.3089 55.3517 -67.2932 174.8787 -177.2958 60.0592 -57.7688 -60.046 177.3091 59.481 54.5812 -70.3336 172.2456 177.7737 52.859 -64.5618 -67.5792 167.5061 50.0853 65.1451 -59.1921 -174.6498 -56.0093 179.6535 64.1959 -173.0019 62.6609 -52.7967 -174.186 -54.159 67.0997 -53.0668 66.9602 -171.7811 62.9496 -177.0234 -55.7647 -57.2507 66.1667 -178.4671 66.0437 -170.5389 -55.1727 -179.8378 -56.4203 58.9459 -17.3481 -143.453 99.1996 108.0496 -18.0553 -135.4027 -134.5384 99.3567 -17.9907 -93.0354 86.9361 148.5238 -31.5047 31.1639 -148.8645 -54.6764 -176.889 67.281 71.9292 -50.2834 -166.1134 -172.7097 65.0777 -50.7523 -50.5932 -170.5526 70.0272 -176.4363 63.6044 -55.8159 67.6753 -52.2841 -171.7043 -7.018 121.221 -124.1104 114.541 -117.22 -2.5515 -127.9066 0.3324 115.001 52.8647 175.5143 -69.4921 174.772 -62.5784 52.4153 -70.1291 52.5206 167.5142 54.7768 -66.2731 174.0897 -179.9241 59.0261 -60.6112 -65.8997 173.0505 53.4132 -135.3254 50.141 -14.6636 170.8029 100.9204 -73.6132 134.064 -51.4031 -102.9856 71.5474 14.2631 -171.204 -179.988 0.0627 0.0386 -179.9107 179.9849 1.1552 -0.0433 -178.873 0.0312 -179.9724 179.98 -0.0235 -0.0974 179.9434 179.906 -0.0532 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 27028 NPrTT= 136144 LenC2= 23140 LenP2D= 71880. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 344 RedAO= T EigKep= 6.23D-04 NBF= 344 NBsUse= 344 1.00D-06 EigRej= -1.00D+00 NBFU= 344 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 360 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00045 0.00230 0.00259 0.00442 0.00462 0.00528 0.00567 0.00596 0.00663 0.00679 0.00859 0.01039 0.01317 0.01399 0.01504 0.01701 0.01777 0.01945 0.01987 0.02075 0.02232 0.02290 0.02331 0.02450 0.02653 0.02764 0.03065 0.03369 0.03598 0.03764 0.03880 0.04006 0.04116 0.04281 0.04352 0.04497 0.04575 0.04674 0.04713 0.04725 0.04774 0.04803 0.04906 0.04948 0.04976 0.05030 0.05098 0.05144 0.05177 0.05215 0.05258 0.05392 0.05471 0.05511 0.05564 0.05568 0.05614 0.05791 0.05891 0.06089 0.06258 0.06593 0.07007 0.07133 0.07336 0.07440 0.07774 0.07960 0.08138 0.08210 0.08240 0.08342 0.08567 0.08719 0.08810 0.09155 0.09465 0.09579 0.09968 0.10109 0.10484 0.11060 0.11891 0.12365 0.12574 0.13101 0.14144 0.14938 0.15482 0.15796 0.15855 0.15999 0.16000 0.16002 0.16009 0.16040 0.16078 0.16279 0.16730 0.17146 0.17437 0.18558 0.19140 0.19864 0.20698 0.21252 0.22339 0.22710 0.23537 0.23892 0.24682 0.24746 0.24994 0.25473 0.26187 0.26312 0.26834 0.27139 0.27436 0.27489 0.27607 0.27756 0.28068 0.28356 0.28438 0.28892 0.28965 0.29300 0.29808 0.30503 0.30761 0.30881 0.31635 0.33672 0.33700 0.33782 0.33802 0.33868 0.33949 0.33968 0.34018 0.34035 0.34060 0.34076 0.34086 0.34091 0.34140 0.34148 0.34161 0.34198 0.34212 0.34227 0.34256 0.34274 0.34308 0.34336 0.34368 0.34414 0.34480 0.34533 0.34655 0.34790 0.35026 0.35457 0.35555 0.36395 0.37239 0.39620 0.44062 0.53112 0.55204 0.57303 0.88253 0.91493 RFO step: Lambda=-1.70409460D-07. 1 2 0.00082590 0.00000049 0.00000059 0.00000051 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 R64 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 2.82660 1.87408 2.38178 2.60604 2.80619 2.35172 2.94407 2.97377 2.91454 2.95305 2.92805 2.10657 2.95391 3.01483 2.91882 2.98372 2.92631 2.10210 2.97135 2.95326 2.94091 2.91722 2.09562 2.09514 2.09178 2.09067 2.97425 2.88430 2.09403 2.93020 2.95306 2.09980 2.93120 2.08715 2.08305 2.91678 2.08876 2.09365 2.08312 2.08704 2.09349 2.09366 2.93235 2.09003 2.09635 2.08878 2.08554 2.08960 2.09066 2.08501 2.08836 2.87978 2.08722 2.09611 2.88190 2.09681 2.08570 2.72841 2.61555 2.61851 2.07433 2.06668 2.74346 2.06564 1.88867 2.13070 1.88922 1.91500 1.80524 2.00063 2.02712 1.81525 1.97608 1.94039 1.84974 1.94576 1.87001 1.87493 1.89196 1.81592 1.97609 1.87678 1.91195 1.98545 1.95335 1.92719 1.85945 1.98606 1.86566 1.86429 1.91649 1.95178 1.94587 1.88524 1.90729 1.85510 1.98835 1.90860 1.89061 1.89891 1.91860 1.85403 1.94690 1.92165 1.92438 1.91753 1.89454 1.85651 1.83724 2.03655 1.85707 1.97916 1.90289 1.84513 1.95120 1.97526 1.86059 1.92412 1.88684 1.86031 1.83341 1.92228 1.92714 1.94706 1.95332 1.88108 1.95246 1.91115 1.90836 1.92653 1.91322 1.84923 1.87229 1.91664 1.94441 1.91245 1.95426 1.86403 1.95459 1.91075 1.91000 1.91801 1.91276 1.85507 2.00462 1.92709 1.87912 1.90884 1.88817 1.84893 1.95126 1.95743 1.92911 1.88943 1.87174 1.86051 1.92006 1.97499 1.94134 1.87361 1.87111 1.87846 1.97821 1.92187 1.91443 1.89925 1.87487 1.87170 1.92483 1.91736 1.94195 1.89572 1.90448 1.87835 2.11180 2.14148 2.02991 2.14022 2.13990 2.00295 2.13754 2.06776 2.07785 2.15497 1.96418 2.16382 2.13153 2.12781 2.02384 2.03690 1.98173 2.26456 -0.96665 1.22816 -3.12671 0.00103 -3.11945 3.14005 -0.00116 3.02428 -1.05260 0.97939 0.88069 3.08699 -1.16420 -1.23886 0.96744 2.99943 -2.99522 1.29420 -0.87004 -0.86560 -2.85936 1.25958 1.36625 -0.62751 -2.79175 -1.35056 2.83378 0.75831 2.86595 0.76711 -1.30836 0.65054 -1.44830 2.75941 -3.12693 -0.89524 1.12289 0.95280 -3.09870 -1.08057 -1.09396 1.13773 -3.12733 3.11343 0.97191 -1.04706 -0.94684 -3.08836 1.17586 1.09694 -1.04458 -3.06354 0.93736 -1.19146 3.07826 2.89073 0.76191 -1.25156 -1.22669 2.92768 0.91421 0.36575 -1.84591 2.38395 -1.63880 2.43273 0.37940 2.52392 0.31226 -1.74107 -1.03612 1.08987 -3.11978 1.07782 -3.07937 -1.00583 -3.10458 -0.97859 1.09495 -0.94871 -3.04125 1.16771 3.13458 1.04204 -1.03218 1.08090 -1.01164 -3.08586 0.95619 -1.17745 3.06255 -3.11338 1.03616 -1.00701 -1.05891 3.09063 1.04745 0.95397 -1.23132 3.01240 3.08658 0.90130 -1.13817 -1.18547 2.91243 0.87296 1.14531 -1.02279 -3.03365 -0.96547 -3.13356 1.13876 -3.01062 1.10447 -0.90639 -3.00480 -0.90929 1.20781 -0.88303 1.21248 -2.95360 1.14737 -3.04031 -0.92321 -1.01898 1.11704 3.14047 1.11518 -3.03199 -1.00856 3.13871 -1.00846 1.01498 0.02692 -2.05025 2.17142 2.27326 0.19609 -1.86543 -1.95949 2.24653 0.18501 -1.84088 1.29993 2.30277 -0.83961 0.21895 -2.92342 -0.96962 -3.10147 1.15504 1.24368 -0.88816 -2.91484 -3.01229 1.13905 -0.88763 -0.87527 -3.00728 1.22002 -3.07508 1.07610 -0.97979 1.16436 -0.96765 -3.02353 -0.41992 1.65994 -2.55832 1.66243 -2.54089 -0.47596 -2.51147 -0.43161 1.63332 0.95822 3.08591 -1.16486 3.09096 -1.06453 0.96789 -1.16169 0.96600 2.99842 0.95687 -1.13215 3.07281 3.13457 1.04555 -1.03267 -1.14238 3.05179 0.97356 -2.26702 0.85914 -0.12247 3.00370 1.89850 -1.25852 2.24890 -0.87727 -1.93222 1.22479 0.11079 -3.01538 -3.13958 -0.00676 0.00274 3.13556 3.14065 -0.02446 -0.00168 3.11639 -0.00315 3.13374 -3.13593 0.00096 0.00221 -3.13895 -3.13494 0.00709 0.00006 0.00004 -0.00001 0.00001 0.00000 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3.05144 0.97329 -2.26827 0.85837 -0.12352 3.00311 1.89721 -1.25934 2.25022 -0.87641 -1.93080 1.22575 0.11196 -3.01467 -3.13907 -0.00634 0.00276 3.13549 3.14046 -0.02489 -0.00138 3.11646 -0.00343 3.13332 -3.13611 0.00065 0.00242 -3.13931 -3.13461 0.00685 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000078 0.000013 0.006555 0.000826 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.199318e-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 R64 1 1 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 25 25 26 27 27 5 55 24 26 28 28 6 7 14 8 15 29 10 12 19 9 11 30 13 18 20 11 31 32 33 34 16 23 35 17 21 36 16 37 38 17 39 40 41 42 43 44 22 45 46 47 48 49 50 51 52 24 53 54 24 56 57 25 26 27 58 59 28 60 1.4958 0.9917 1.2604 1.3791 1.485 1.2445 1.5579 1.5737 1.5423 1.5627 1.5495 1.1147 1.5631 1.5954 1.5446 1.5789 1.5485 1.1124 1.5724 1.5628 1.5563 1.5437 1.109 1.1087 1.1069 1.1063 1.5739 1.5263 1.1081 1.5506 1.5627 1.1112 1.5511 1.1045 1.1023 1.5435 1.1053 1.1079 1.1023 1.1044 1.1078 1.1079 1.5517 1.106 1.1093 1.1053 1.1036 1.1058 1.1063 1.1033 1.1051 1.5239 1.1045 1.1092 1.525 1.1096 1.1037 1.4438 1.3841 1.3857 1.0977 1.0936 1.4518 1.0931 -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 = 0.0001|-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 = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 5 26 1 1 1 6 6 7 5 5 5 8 8 15 5 5 5 10 10 12 6 6 6 9 9 11 8 8 8 13 13 18 7 7 7 11 11 31 8 8 8 10 10 33 7 7 7 16 16 23 9 9 9 17 17 21 5 5 5 16 16 37 6 6 6 17 17 39 12 12 12 14 14 41 13 13 13 15 15 43 9 9 9 22 22 45 7 7 7 47 47 48 9 9 9 50 50 51 13 13 13 24 24 53 18 18 18 24 24 56 12 12 25 2 2 21 23 23 27 3 3 23 25 25 28 3 3 4 1 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 55 28 6 7 14 7 14 14 8 15 29 15 29 29 10 12 19 12 19 19 9 11 30 11 30 30 13 18 20 18 20 20 11 31 32 31 32 32 10 33 34 33 34 34 16 23 35 23 35 35 17 21 36 21 36 36 16 37 38 37 38 38 17 39 40 39 40 40 14 41 42 41 42 42 15 43 44 43 44 44 22 45 46 45 46 46 47 48 49 48 49 49 50 51 52 51 52 52 24 53 54 53 54 54 24 56 57 56 57 57 25 26 26 21 22 22 27 58 58 23 59 59 28 60 60 4 27 27 108.2127 122.08 108.2444 109.7216 103.4325 114.6278 116.1453 104.0063 113.221 111.1763 105.9826 111.4837 107.1437 107.4253 108.4015 104.0445 113.2215 107.5313 109.5465 113.7579 111.9187 110.4196 106.5385 113.7926 106.8942 106.8159 109.8071 111.8285 111.49 108.0165 109.2794 106.2894 113.9242 109.355 108.324 108.7998 109.9277 106.2279 111.549 110.1026 110.2591 109.8661 108.5489 106.3703 105.2659 116.6855 106.4022 113.3976 109.0277 105.7183 111.7955 113.1742 106.604 110.2439 108.108 106.5878 105.0465 110.1387 110.4169 111.558 111.9171 107.7782 111.8675 109.5009 109.3412 110.3818 109.6192 105.9528 107.2743 109.8153 111.4064 109.5752 111.9707 106.8012 111.9897 109.4777 109.4348 109.8938 109.593 106.2879 114.8562 110.4144 107.6658 109.3685 108.1842 105.9361 111.7987 112.1525 110.53 108.2564 107.2426 106.5994 110.0113 113.1586 111.2305 107.35 107.2064 107.628 113.343 110.1152 109.6886 108.819 107.4222 107.2403 110.2847 109.8568 111.2655 108.6166 109.1187 107.6213 120.9974 122.6975 116.305 122.6257 122.6074 114.7608 122.4717 118.4742 119.0522 123.4709 112.5394 123.9778 122.1277 121.9144 115.9574 116.7057 113.5445 129.7498 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 55 55 55 28 28 26 26 1 1 1 7 7 7 14 14 14 1 1 1 6 6 6 14 14 14 1 1 1 6 6 6 7 7 7 5 5 5 15 15 15 29 29 29 5 5 5 8 8 8 29 29 29 5 5 5 12 12 12 19 19 19 5 5 5 10 10 10 19 19 19 5 5 5 10 10 10 12 12 12 6 6 6 11 11 11 30 30 30 6 6 6 9 9 9 30 30 30 8 8 8 18 18 18 20 20 20 8 8 8 13 13 13 20 20 20 8 8 8 13 13 13 18 18 18 7 7 7 31 31 31 32 32 32 7 7 7 23 23 23 35 35 35 7 7 16 16 35 35 9 9 9 21 21 21 36 36 36 9 9 9 17 17 17 36 36 36 5 5 5 37 37 37 38 38 38 6 6 6 39 39 39 40 40 40 9 9 9 45 45 45 46 46 46 13 13 53 53 54 54 18 18 56 56 57 57 12 12 26 26 12 12 25 25 23 23 58 58 25 25 60 1 1 1 3 3 3 3 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 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 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 23 23 25 25 25 25 27 27 27 5 5 5 26 26 28 28 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 14 14 14 14 14 14 14 14 14 8 8 8 8 8 8 8 8 8 15 15 15 15 15 15 15 15 15 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 19 19 19 19 19 19 19 19 19 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 16 16 16 23 23 23 23 23 23 17 17 17 17 17 17 17 17 17 21 21 21 21 21 21 21 21 21 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 6 7 14 23 59 4 27 8 15 29 8 15 29 8 15 29 10 12 19 10 12 19 10 12 19 16 37 38 16 37 38 16 37 38 9 11 30 9 11 30 9 11 30 17 39 40 17 39 40 17 39 40 11 31 32 11 31 32 11 31 32 16 23 35 16 23 35 16 23 35 47 48 49 47 48 49 47 48 49 13 18 20 13 18 20 13 18 20 10 33 34 10 33 34 10 33 34 17 21 36 17 21 36 17 21 36 22 45 46 22 45 46 22 45 46 50 51 52 50 51 52 50 51 52 8 33 34 8 33 34 8 33 34 14 41 42 14 41 42 14 41 42 25 26 25 26 25 26 15 43 44 15 43 44 15 43 44 24 53 54 24 53 54 24 53 54 12 41 42 12 41 42 12 41 42 13 43 44 13 43 44 13 43 44 24 56 57 24 56 57 24 56 57 2 22 2 22 2 22 2 21 2 21 2 21 27 58 27 58 3 59 3 59 28 60 28 60 3 4 3 -55.3847 70.3682 -179.1472 0.0589 -178.7313 179.9118 -0.0667 173.2784 -60.3096 56.1148 50.4597 176.8716 -66.7039 -70.9816 55.4304 171.8549 -171.6137 74.1523 -49.8497 -49.5951 -163.8291 72.1689 78.2804 -35.9536 -159.9556 -77.3816 162.3636 43.4481 164.2068 43.952 -74.9634 37.273 -82.9817 158.1028 -179.1598 -51.2937 64.3367 54.5915 -177.5424 -61.9119 -62.6793 65.1869 -179.1827 178.3862 55.6861 -59.9919 -54.25 -176.9501 67.3719 62.8502 -59.8499 -175.5279 53.7069 -68.2656 176.3711 165.6265 43.654 -71.7093 -70.2839 167.7436 52.3803 20.9558 -105.7631 136.5901 -93.8962 139.385 21.7382 144.61 17.8911 -99.7557 -59.3656 62.4451 -178.7501 61.7546 -176.4348 -57.63 -177.8795 -56.0688 62.7359 -54.3573 -174.251 66.9049 179.598 59.7043 -59.1398 61.9309 -57.9628 -176.8069 54.7855 -67.4632 175.4713 -178.3834 59.3679 -57.6976 -60.6711 177.0802 60.0147 54.6583 -70.5492 172.5981 176.8482 51.6406 -65.2121 -67.9226 166.8699 50.0172 65.6213 -58.6013 -173.8152 -55.3174 -179.54 65.2461 -172.4957 63.2817 -51.9321 -172.1625 -52.0986 69.2023 -50.5937 69.4702 -169.2288 65.7392 -174.1969 -52.8959 -58.3832 64.0014 179.9357 63.8951 -173.7202 -57.786 179.835 -57.7804 58.1538 1.5421 -117.4706 124.413 130.2479 11.2352 -106.8812 -112.2706 128.7167 10.6002 -105.4747 74.4808 131.9387 -48.1058 12.545 -167.4995 -55.5553 -177.7009 66.179 71.2577 -50.8879 -167.0081 -172.5916 65.2628 -50.8573 -50.1492 -172.3045 69.9021 -176.1889 61.6558 -56.1376 66.713 -55.4423 -173.2357 -24.0598 95.1074 -146.581 95.2505 -145.5823 -27.2707 -143.8967 -24.7295 93.5821 54.9018 176.8094 -66.7416 177.0992 -60.9932 55.4558 -66.5599 55.3477 171.7967 54.8244 -64.8675 176.059 179.5977 59.9058 -59.1677 -65.4535 174.8546 55.781 -129.8909 49.2253 -7.0168 172.0994 108.776 -72.1078 128.8523 -50.2641 -110.7082 70.1754 6.3477 -172.7687 -179.8849 -0.3873 0.1569 179.6546 179.9461 -1.4014 -0.0965 178.556 -0.1804 179.5499 -179.6753 0.055 0.1267 -179.8484 -179.6187 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 352.25439999999975 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-0.20753 -0.24649 -0.16575 -0.09315 0.51834 1.21607 0.68863 -1.39404 -0.39343 -0.54917 -0.37657 0.68725 -0.28766 -0.06510 0.13244 -1.99155 -1.07367 2.49821 -0.60241 -0.63074 -0.25500 -0.43077 -0.47036 0.03895 0.42564 -0.02068 -0.08834 0.21226 -0.20200 -0.02993 0.02175 -0.08190 -0.08214 -0.09087 -0.06982 -0.00966 -0.00110 -0.01537 -0.00595 0.00812 0.04252 0.00244 -0.00002 -0.00286 0.01806 0.02354 -0.00620 -0.00265 0.01889 -0.01314 0.03570 0.06859 0.06069 0.03956 0.00036 -0.01996 -0.01102 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 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 -4.0253 -4.2994 -1.2375 6.0182 -254.2706 -163.9446 -165.6611 -15.6648 20.7317 -0.8773 -59.6452 30.6809 28.9643 -15.6648 20.7317 -0.8773 -163.4153 -2.0899 4.2242 -1.8317 -159.1000 -56.8963 39.6359 9.4221 7.6245 23.0469 -19361.1006 -1716.7893 -1451.6763 -625.4034 1045.8141 -61.7533 -5.4260 0.7908 -31.0572 -2609.5009 -2772.6396 -525.5009 4.3104 -13.0197 42.1573 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 352.25439999999975 AuxInfo=1/0/N:20,19,25,17,15,27,22,11,16,18,10,14,21,26,23,13,24,12,8,6,28,9,7,5,2,4,1,3/CRV:3.3,6.3,14.3,15.3,17.3,21.3,25.1,26.1/rA:60OO1OO1CCCCCCCCCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s6;s8;s7;s8s10;s7;s9;s5;s6;s12s14;s13s15;s9;s7;s9;s13;s18;s12;s2s21s22;s23;s3s23;s25;s3s4s27;s6;s8;s10;s10;s11;s11;s12;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s1;s22;s22;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5050804 0.0800237 0.0785966 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= 314 314 316 318 320 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 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= 27028 NPrTT= 136144 LenC2= 22910 LenP2D= 70956. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 344 RedAO= T EigKep= 7.45D-04 NBF= 344 NBsUse= 344 1.00D-06 EigRej= -1.00D+00 NBFU= 344 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= 314 316 319 320 320 MxSgAt= 60 MxSgA2= 60. 1 Closed 1 0 1 -1232.34332230825 -1232.55211371650 -0.208791408254 -1232.65840745881 -0.106293742312 -1229.84849333915 2.809914119663 -1232.56844253918 -2.719949200033 -1232.84892483776 -0.280482298577 -1232.94330143326 -0.094376595503 -1232.99197101893 -0.048669585670 -1232.99515511264 -0.003184093705 -1232.99580354788 -0.000648435239 -1232.99590173394 -0.000098186061 -1232.99591325294 -0.000011518999 -1232.99667896135 -0.000765708417 -1232.99673573153 -0.000056770172 -1232.99672907655 0.000006654975 -1232.99673607622 -0.000006999670 -1232.99673638600 -0.000000309777 -1232.99673638912 -0.000000003116 -1232.99673639009 -0.000000000970 -1232.99673639006 0.000000000028 -1232.99673639004 0.000000000015 -1232.99673639 21 1.228415856318e+03 -8.570069552425e+03 3.259593757077e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 377806 IEndB= 377806 NGot= 402653184 MDV= 402410699 LenX= 402410699 LenY= 402291922 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. -1.58368876e+00 -1.69149904e+00 -4.86864888e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 8 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 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 0.012258869 0.025252471 0.008396688 -0.042361031 0.009744896 0.019288270 -0.024018559 0.017087082 0.010628270 0.035791858 0.027014860 -0.010796456 -0.023040357 -0.012897493 0.004945062 -0.007758146 0.000375153 0.007467910 0.005004871 -0.013005731 -0.005089118 -0.000624754 -0.002596072 -0.007496273 -0.000716430 -0.001395402 -0.005801393 0.001137259 0.002418705 0.000890206 -0.002544137 0.001393553 0.000570039 0.003687647 0.008450978 0.010728397 0.007296598 0.001354909 -0.000630083 0.003082108 0.010886877 0.000065282 0.003752233 0.000404268 0.001651428 -0.012783185 -0.007799671 0.016894432 -0.000098906 -0.000831901 -0.004220100 0.009173641 -0.000412062 -0.004809109 -0.002973031 0.002181500 0.000234786 0.000498340 0.001215330 0.002818112 -0.006612163 -0.001535022 -0.006494924 -0.006954023 -0.002574301 -0.002371214 -0.005719531 -0.032798584 -0.004101807 0.028082565 -0.003321249 0.002149961 -0.024886720 -0.010813201 0.006667166 0.012547632 0.037931645 0.002998117 0.021748643 0.016034761 -0.006734221 0.010670007 -0.054377183 -0.008974595 0.002452866 -0.004163443 -0.010279537 -0.002107843 0.002737977 0.009623497 0.000304327 0.002810259 0.007812136 0.005004307 -0.005341874 -0.001237677 0.000309619 -0.000769114 -0.008100091 -0.006155273 -0.004973055 0.001229624 0.001602308 -0.006816017 -0.003066190 -0.005760544 -0.001906897 -0.004235565 -0.007881668 0.000375543 -0.002642543 -0.003069886 0.005949261 -0.003539888 0.005687552 0.003772018 -0.000538676 0.000494052 0.000601860 0.008091321 0.006757732 0.001032710 -0.002513379 -0.000508371 -0.003364842 0.005029794 -0.003585002 0.006047573 0.001617770 0.000193739 -0.000795088 -0.007812595 0.004008959 -0.006003901 -0.002366147 -0.003660463 0.001883591 -0.004963483 -0.006492807 -0.001941349 -0.004616098 0.006190931 0.003558794 0.001149051 0.002364894 -0.005214732 0.000157378 -0.006043228 0.001693162 -0.001710975 0.005298149 0.004116131 -0.002931027 0.001630464 -0.006276154 -0.000451652 -0.002063115 0.004862173 0.001771609 0.008741595 0.000265224 0.003561012 0.000949874 -0.000323815 -0.016351905 0.007995451 -0.001411247 0.004769421 -0.003984272 -0.002866080 0.004609019 -0.003531837 -0.007952117 0.001099017 -0.006650594 0.002011932 0.000295197 0.007866785 0.001012406 -0.002333252 0.054377183 0.010275216 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1233.02569199734 -1233.02571237751 -0.000020380164 -1233.02571182194 0.000000555567 -1233.02571263263 -0.000000810689 -1233.02571265537 -0.000000022739 -1233.02571267357 -0.000000018198 -1233.02571267495 -0.000000001385 -1233.02571267514 -0.000000000191 -1233.02571267514 -0.000000000003 -1233.02571268 9 1.226783344052e+03 -8.471118877558e+03 3.211112854750e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 377806 IEndB= 377806 NGot= 402653184 MDV= 402410699 LenX= 402410699 LenY= 402291922 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 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2.760134 3.203853 2.913451 3.018689 3.089684 3.127501 3.008236 3.100113 3.219634 3.322130 3.326228 5.066198 5.048962 5.319300 5.229269 57.406295 57.421789 57.415590 57.409527 57.399177 57.408695 57.409284 57.411763 57.404939 57.407868 57.401005 57.394942 57.386523 57.402455 57.393624 57.386582 57.397587 57.379192 57.386441 57.399435 57.396894 57.385974 57.404015 57.402978 105.846918 105.844796 105.841144 105.843158 1.226783344051D+03 PT17555S 2017-06-28T04:46:21.000+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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 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 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13224 0.85946 0.93452 0.94405 1.23300 1.22235 1.02066 0.43344 0.44311 0.22350 1.13249 0.85919 0.97636 0.84445 1.05976 1.35119 0.97843 0.24185 0.42334 0.30698 1.13232 0.85929 0.95369 0.87384 1.03260 1.22892 1.19125 0.14853 0.36064 0.40692 1.13248 0.85920 0.97403 0.84500 1.06199 1.30068 1.03349 0.23631 0.41877 0.35681 1.17444 0.81368 0.72870 0.60633 0.82776 0.82160 0.86764 -0.02396 -0.06771 0.03198 1.17429 0.81385 0.71470 0.63845 0.86466 0.87364 0.89226 -0.00309 0.07639 0.16898 1.17436 0.81380 0.72110 0.52835 0.85395 0.86810 0.85592 -0.04542 -0.09692 -0.10297 1.17430 0.81390 0.71482 0.63674 0.86029 0.86315 0.90263 -0.00819 0.02866 0.11294 1.17437 0.81389 0.71541 0.57070 0.85144 0.85974 0.85456 -0.04815 -0.07176 -0.08436 1.17425 0.81406 0.71915 0.66805 0.87510 0.89674 0.90668 0.12231 0.17348 0.19413 1.17421 0.81406 0.71775 0.66351 0.88346 0.89005 0.91604 0.13847 0.14325 0.21039 1.17427 0.81386 0.72011 0.66378 0.87026 0.91154 0.86620 0.03261 0.15531 0.07044 1.17431 0.81400 0.71847 0.61600 0.89550 0.86764 0.86237 0.07588 0.02498 0.03971 1.17422 0.81408 0.72168 0.63837 0.90051 0.92876 0.86284 0.20293 0.24206 0.12369 1.17422 0.81411 0.71887 0.63746 0.88457 0.88314 0.91880 0.10779 0.14347 0.22411 1.17424 0.81410 0.72060 0.64429 0.89406 0.88936 0.89742 0.18086 0.19802 0.17218 1.17423 0.81412 0.71946 0.65694 0.87097 0.90017 0.91247 0.08215 0.16222 0.19632 1.17425 0.81409 0.72028 0.66497 0.89912 0.91067 0.86808 0.17126 0.20376 0.08672 1.17418 0.81419 0.72015 0.73171 0.92508 0.92438 0.88501 0.22998 0.28437 0.18172 1.17421 0.81420 0.72232 0.72577 0.92639 0.92611 0.87365 0.26033 0.24636 0.15815 1.17420 0.81406 0.72480 0.64510 0.91922 0.90504 0.88747 0.22583 0.19556 0.12802 1.17419 0.81411 0.72578 0.63127 0.93713 0.88744 0.89177 0.23089 0.13578 0.11805 1.17424 0.81388 0.74950 0.37258 0.90625 0.91740 0.82771 -0.09297 -0.27580 0.17516 1.17463 0.81378 0.79455 0.33393 0.81977 0.93769 0.70480 0.06460 0.07763 0.12171 1.17438 0.81391 0.76139 0.49042 0.92645 0.94723 0.75826 0.01726 0.20835 0.19654 1.17443 0.81388 0.76863 0.54009 0.76106 0.99387 0.80197 0.03691 0.17425 0.19815 1.17433 0.81407 0.75354 0.53263 0.94099 0.89849 0.80297 0.11239 0.09960 0.22638 1.17446 0.81401 0.79875 0.22884 0.83689 0.88702 0.78375 0.05362 0.18130 0.15302 0.52354 0.25665 0.52579 0.25891 0.52151 0.25471 0.51891 0.26842 0.52201 0.24811 0.52120 0.26214 0.52120 0.25517 0.52139 0.25898 0.52085 0.24000 0.51542 0.23875 0.51747 0.25211 0.52290 0.23730 0.51977 0.22257 0.52077 0.24720 0.51815 0.27138 0.52094 0.25766 0.52028 0.25832 0.51703 0.26135 0.51798 0.24444 0.51430 0.24313 0.51510 0.25591 0.51468 0.26128 0.51901 0.25595 0.51636 0.25702 0.51340 0.23775 0.51536 0.23111 0.49668 0.16401 0.51505 0.24851 0.51300 0.23949 0.52125 0.22881 0.51642 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 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 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13235 0.85940 0.94071 0.94606 1.24225 1.16919 1.02376 0.46284 0.43576 0.24742 1.13255 0.85914 0.97927 0.85712 1.04217 1.35299 0.96833 0.24095 0.43614 0.32477 1.13243 0.85922 0.95764 0.89275 1.01982 1.20405 1.18538 0.15658 0.37695 0.43356 1.13254 0.85913 0.97930 0.85319 1.06088 1.26559 1.04630 0.24076 0.41243 0.35845 1.17455 0.81366 0.73040 0.62197 0.82713 0.78582 0.86639 -0.00850 -0.07075 0.03395 1.17432 0.81387 0.71350 0.64297 0.85871 0.87070 0.88889 -0.01843 0.06754 0.17069 1.17441 0.81380 0.71913 0.55768 0.84596 0.85587 0.85354 -0.03315 -0.05017 -0.11243 1.17433 0.81392 0.71460 0.63869 0.85815 0.85760 0.89537 -0.00060 0.02580 0.11962 1.17439 0.81390 0.71597 0.56943 0.84938 0.85632 0.85189 -0.03138 -0.06755 -0.08479 1.17430 0.81407 0.71896 0.67752 0.86957 0.88615 0.89994 0.13670 0.16385 0.19499 1.17425 0.81409 0.71656 0.67838 0.87475 0.88711 0.90814 0.13171 0.15189 0.19650 1.17434 0.81390 0.71721 0.69236 0.84978 0.90879 0.85558 0.03961 0.10807 0.09378 1.17436 0.81401 0.71816 0.62731 0.88718 0.86278 0.85180 0.07965 0.02239 0.04981 1.17425 0.81409 0.72194 0.65435 0.88451 0.93149 0.85944 0.16352 0.27741 0.11830 1.17425 0.81413 0.71773 0.65808 0.87836 0.88355 0.90659 0.11074 0.16218 0.19531 1.17430 0.81412 0.72197 0.65749 0.87708 0.87994 0.89700 0.14143 0.16089 0.19112 1.17428 0.81414 0.71818 0.67200 0.86710 0.88936 0.90548 0.08929 0.14927 0.19162 1.17430 0.81411 0.71937 0.68064 0.89758 0.90144 0.85555 0.17356 0.18286 0.09291 1.17421 0.81419 0.71845 0.74771 0.91952 0.92061 0.87922 0.22896 0.28048 0.17019 1.17423 0.81422 0.72108 0.73254 0.92110 0.92161 0.86775 0.25591 0.24615 0.15447 1.17425 0.81408 0.72286 0.66473 0.91433 0.89705 0.87553 0.21532 0.18933 0.12548 1.17425 0.81414 0.72366 0.65699 0.92547 0.88398 0.87614 0.20711 0.14954 0.11819 1.17431 0.81395 0.74814 0.41212 0.89972 0.89290 0.82116 -0.15488 -0.23031 0.18553 1.17470 0.81382 0.79406 0.35595 0.81774 0.92868 0.68253 0.05267 0.07430 0.13595 1.17446 0.81397 0.76155 0.53294 0.91741 0.92679 0.74671 0.03318 0.17959 0.21757 1.17447 0.81391 0.76942 0.56452 0.77066 0.99222 0.77163 0.08428 0.18833 0.18837 1.17433 0.81418 0.75158 0.52051 0.92762 0.89743 0.80767 0.07506 0.11786 0.21978 1.17464 0.81396 0.80071 0.26699 0.81816 0.83784 0.78848 0.05157 0.17387 0.16304 0.51623 0.27258 0.51885 0.27808 0.51670 0.26182 0.51435 0.27856 0.51645 0.26188 0.51608 0.27352 0.51923 0.28287 0.51671 0.27348 0.51649 0.26449 0.51256 0.23598 0.51246 0.25074 0.51772 0.25821 0.51613 0.23059 0.51574 0.26165 0.51356 0.28012 0.51556 0.26796 0.51575 0.26942 0.51304 0.26947 0.51327 0.26137 0.51137 0.25084 0.51028 0.25643 0.51073 0.26877 0.51434 0.26430 0.51229 0.26489 0.50990 0.24465 0.50948 0.25565 0.48887 0.17682 0.50896 0.26926 0.50925 0.24651 0.51481 0.24654 0.50594 0.17901 0.50919 0.23991 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 O C 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 -0.459734 -0.193426 -0.218370 -0.208578 0.225384 -0.182748 0.375356 -0.097488 0.352436 -0.536035 -0.533375 -0.253428 -0.087452 -0.599291 -0.500908 -0.515345 -0.470715 -0.492308 -0.853556 -0.809051 -0.592963 -0.529471 0.437357 0.169595 -0.304164 -0.317819 -0.306019 0.110752 0.211182 0.203069 0.221485 0.207092 0.221666 0.210398 0.197901 0.209808 0.219028 0.251461 0.236798 0.224069 0.253289 0.222607 0.206323 0.216482 0.214831 0.217492 0.225367 0.237796 0.233287 0.220500 0.221356 0.222820 0.245451 0.234873 0.334311 0.221781 0.244241 0.238650 0.315056 0.250892 0.00000 -1.40200223e+00 -1.37224396e+00 -3.58014183e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.5635 -3.4879 -0.9100 5.0688 -260.4591 -161.9717 -167.1209 -12.8824 24.8717 -2.4830 -63.9419 34.5455 29.3963 -12.8824 24.8717 -2.4830 -170.0629 21.3736 9.3495 13.2725 -96.3130 -29.3700 29.8217 17.8390 10.8395 4.8951 -21257.0015 -1704.1673 -1450.5806 -283.6432 1354.4066 128.9444 -2.2927 18.5101 -11.3894 -2612.9041 -2975.6786 -521.6378 -12.3902 0.7100 86.9834 0 -1233.0257127 7.402E-9 3.172E-5 -47.5392015,25.6837649,21.8554366,-9.5777849,18.4914672,-1.8460526 C01 [X(C24H32O4)] -1.4020022 -1.372244 -0.3580142 @ 0.000023521 0.000037192 0.000026243 0.000018552 0.000011523 0.000014330 0.000018518 -0.000001730 0.000000029 0.000015888 0.000014157 0.000024791 0.000040806 -0.000109551 0.000036717 -0.000034085 0.000008112 0.000008516 -0.000022547 0.000100066 0.000113546 -0.000032541 0.000006501 -0.000020018 0.000032986 0.000019893 -0.000026542 -0.000010471 -0.000005643 -0.000003615 0.000005067 0.000011692 -0.000019317 -0.000063789 -0.000075628 -0.000158793 0.000027616 0.000009953 0.000023495 -0.000010943 0.000043234 -0.000056838 0.000024698 0.000010214 0.000022818 -0.000033897 -0.000025937 0.000123348 -0.000023525 0.000000975 0.000001197 0.000006421 0.000018064 0.000018869 -0.000024651 -0.000022704 -0.000031625 -0.000008390 0.000021790 0.000004737 0.000025014 0.000034394 -0.000063472 0.000005755 -0.000033156 -0.000077926 0.000037573 0.000011938 0.000009656 -0.000078388 0.000015695 0.000063191 0.000032288 -0.000030786 -0.000007851 0.000003098 -0.000018839 0.000037848 -0.000041985 0.000005510 0.000015896 -0.000015290 -0.000104429 -0.000065461 0.000007769 -0.000000693 -0.000019446 0.000000638 0.000003959 0.000019130 0.000000495 -0.000006167 0.000005244 -0.000003919 -0.000011942 -0.000024368 0.000011646 0.000009222 -0.000028244 -0.000016111 -0.000001781 -0.000000297 0.000017881 -0.000031983 -0.000004519 -0.000004010 0.000010557 -0.000000696 -0.000003380 -0.000032164 0.000025879 0.000006227 -0.000036363 0.000025867 0.000019140 0.000011104 0.000015884 0.000004990 0.000003067 0.000003067 0.000024650 -0.000013990 -0.000009434 -0.000006363 -0.000002651 0.000000173 0.000001116 0.000033236 0.000019702 0.000016700 0.000022073 0.000005055 -0.000001903 0.000005108 -0.000003947 -0.000015494 0.000022948 -0.000012863 -0.000009163 -0.000001115 -0.000015137 0.000010793 0.000010198 -0.000002034 -0.000005143 -0.000005555 0.000000729 -0.000008764 0.000030995 0.000001199 0.000008208 0.000028012 0.000004015 -0.000002805 0.000015151 -0.000007469 -0.000003176 0.000013851 0.000019582 0.000012725 -0.000000158 0.000023736 0.000008377 0.000006641 -0.000035632 0.000007917 0.000000503 0.000017264 -0.000016698 0.000006571 -0.000002554 -0.000023681 -0.000023419 -0.000017762 0.000019948 -0.000004485 -0.000010356 0.000024087 -0.000013229 -0.000005537 352.25439999999975 AuxInfo=1/0/N:20,19,25,17,15,27,22,11,16,18,10,14,21,26,23,13,24,12,8,6,28,9,7,5,2,4,1,3/CRV:3.3,6.3,14.3,15.3,17.3,21.3,25.1,26.1/rA:60OO1OO1CCCCCCCCCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s6;s8;s7;s8s10;s7;s9;s5;s6;s12s14;s13s15;s9;s7;s9;s13;s18;s12;s2s21s22;s23;s3s23;s25;s3s4s27;s6;s8;s10;s10;s11;s11;s12;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s1;s22;s22;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000099606 EM64L-G09RevD.01 28-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 174 C1[X(C24H32O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 352.25439999999975 0 1 AuxInfo=1/0/N:20,19,25,17,15,27,22,11,16,18,10,14,21,26,23,13,24,12,8,6,28,9,7,5,2,4,1,3/CRV:3.3,6.3,14.3,15.3,17.3,21.3,25.1,26.1/rA:60OO1OO1CCCCCCCCCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s6;s8;s7;s8s10;s7;s9;s5;s6;s12s14;s13s15;s9;s7;s9;s13;s18;s12;s2s21s22;s23;s3s23;s25;s3s4s27;s6;s8;s10;s10;s11;s11;s12;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s1;s22;s22;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5903.inp" -scrdir="/scratch/" chk=000099606-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 000099606 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 16 12 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 15.9949146 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 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 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000225 0.000075 0.096633 0.022225 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.635478e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2800.1970288093 344 800 344 104 104 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 C24H32O4 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 0 352.25439999999975 AuxInfo=1/0/N:20,19,25,17,15,27,22,11,16,18,10,14,21,26,23,13,24,12,8,6,28,9,7,5,2,4,1,3/CRV:3.3,6.3,14.3,15.3,17.3,21.3,25.1,26.1/rA:60OO1OO1CCCCCCCCCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s6;s8;s7;s8s10;s7;s9;s5;s6;s12s14;s13s15;s9;s7;s9;s13;s18;s12;s2s21s22;s23;s3s23;s25;s3s4s27;s6;s8;s10;s10;s11;s11;s12;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s1;s22;s22;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5050804 0.0800237 0.0785966 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= 27028 NPrTT= 136144 LenC2= 22910 LenP2D= 70956. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 344 RedAO= T EigKep= 7.45D-04 NBF= 344 NBsUse= 344 1.00D-06 EigRej= -1.00D+00 NBFU= 344 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= 316 318 320 320 320 MxSgAt= 60 MxSgA2= 60. 1 Closed 1 0 1 -1232.40980441392 -1232.58849102427 -0.178686610354 -1232.61294456481 -0.024453540540 -1231.84023567796 0.772708886853 -1232.97307707414 -1.132841396181 -1232.99602725597 -0.022950181833 -1233.02096540790 -0.024938151922 -1233.02461557647 -0.003650168572 -1233.02486544375 -0.000249867280 -1233.02491390124 -0.000048457488 -1233.02585717617 -0.000943274929 -1233.02590747383 -0.000050297668 -1233.02589243963 0.000015034205 -1233.02590836522 -0.000015925593 -1233.02590924906 -0.000000883834 -1233.02590926369 -0.000000014637 -1233.02590926575 -0.000000002053 -1233.02590926594 -0.000000000191 -1233.02590926594 -0.000000000004 -1233.02590927 19 1.226782454339e+03 -8.471118047887e+03 3.211112655473e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 378382 IEndB= 378382 NGot= 939524096 MDV= 939281035 LenX= 939281035 LenY= 939162258 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= 939523148 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= 990000000 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= 2.50D-14 1.00D-09 XBig12= 5.11D+02 1.18D+01. AX will form 72 AO Fock derivatives at one time. 180 vectors produced by pass 1 Test12= 2.50D-14 1.00D-09 XBig12= 2.80D+02 3.04D+00. 180 vectors produced by pass 2 Test12= 2.50D-14 1.00D-09 XBig12= 1.02D+00 1.22D-01. 180 vectors produced by pass 3 Test12= 2.50D-14 1.00D-09 XBig12= 8.27D-04 1.47D-03. 104 vectors produced by pass 4 Test12= 2.50D-14 1.00D-09 XBig12= 1.02D-07 2.03D-05. 10 vectors produced by pass 5 Test12= 2.50D-14 1.00D-09 XBig12= 8.50D-12 3.69D-07. 2 vectors produced by pass 6 Test12= 2.50D-14 1.00D-09 XBig12= 5.65D-15 5.13D-09. InvSVY: IOpt=1 It= 1 EMax= 7.31D-15 Solved reduced A of dimension 839 with 183 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 260.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 351.379 0.443 227.600 -19.843 2.362 203.254 560.931 -3.724 442.341 -63.951 14.583 368.125 (Enter /mnt/data/applications/G09/g09/l716.exe) PT14034.200S 2017-06-28T05:45:11.000+02:00 -18.82582 -18.77141 -18.75635 -18.75218 -10.02612 -9.98995 -9.97614 -9.96648 -9.94285 -9.93111 -9.92917 -9.92873 -9.92816 -9.92453 -9.91811 -9.91729 -9.91667 -9.91079 -9.91058 -9.90982 -9.90780 -9.90666 -9.90478 -9.90257 -9.90232 -9.89937 -9.89925 -9.89635 -1.01055 -0.95057 -0.94415 -0.93929 -0.80058 -0.78712 -0.76462 -0.73618 -0.72838 -0.70820 -0.70618 -0.69036 -0.67738 -0.65623 -0.63851 -0.62064 -0.60952 -0.59887 -0.58640 -0.58355 -0.56294 -0.55643 -0.53236 -0.52124 -0.49671 -0.49389 -0.48292 -0.47436 -0.45615 -0.45205 -0.43760 -0.43349 -0.43134 -0.42374 -0.41679 -0.41486 -0.40809 -0.40630 -0.40435 -0.39912 -0.39291 -0.38413 -0.38189 -0.37944 -0.36943 -0.36664 -0.36397 -0.35992 -0.35773 -0.35326 -0.34299 -0.34001 -0.33647 -0.33544 -0.32635 -0.32522 -0.32184 -0.31718 -0.31416 -0.31137 -0.30982 -0.30486 -0.30371 -0.30062 -0.29704 -0.28920 -0.28652 -0.28457 -0.27960 -0.26989 -0.26392 -0.25717 -0.23190 -0.22599 -0.20472 -0.19758 -0.09889 -0.06710 -0.03775 0.02098 0.03873 0.04772 0.05088 0.05653 0.06080 0.07159 0.07514 0.07611 0.08060 0.08840 0.09256 0.09861 0.09967 0.10309 0.10687 0.10869 0.11260 0.11281 0.11855 0.12270 0.12932 0.13205 0.13324 0.13392 0.13698 0.14250 0.14481 0.14712 0.14834 0.15451 0.15725 0.16052 0.16674 0.16946 0.17139 0.17503 0.17798 0.18056 0.18630 0.18865 0.19145 0.19490 0.19925 0.20446 0.20457 0.21467 0.21639 0.21895 0.22206 0.22428 0.22760 0.23309 0.23390 0.23799 0.24480 0.24969 0.25115 0.26211 0.26620 0.26783 0.27391 0.27632 0.28779 0.29103 0.29460 0.30159 0.30313 0.31412 0.31610 0.31888 0.32770 0.33107 0.33450 0.33770 0.34556 0.35003 0.35151 0.35221 0.35948 0.36264 0.37143 0.37336 0.38200 0.38563 0.38939 0.39307 0.39446 0.40258 0.40746 0.41310 0.41956 0.42568 0.42860 0.43525 0.43804 0.45248 0.45645 0.45814 0.46537 0.47029 0.47093 0.47624 0.48497 0.48612 0.49280 0.49806 0.50643 0.51015 0.52134 0.52600 0.53133 0.54528 0.54564 0.55060 0.55282 0.56566 0.57798 0.58440 0.59705 0.60799 0.61711 0.61898 0.63128 0.64533 0.64931 0.65040 0.66732 0.67815 0.70525 0.71468 0.73854 0.74723 0.75557 0.75870 0.77837 0.79853 0.80441 0.81104 0.82227 0.82381 0.83795 0.85073 0.85996 0.86631 0.87316 0.87761 0.89012 0.89675 0.89951 0.90933 0.92435 0.93042 0.94254 0.95744 0.95814 0.96953 0.98061 0.98591 0.99607 0.99962 1.00573 1.01974 1.02920 1.04683 1.04836 1.06948 1.07812 1.08302 1.09644 1.10064 1.12234 1.12824 1.13008 1.14573 1.14821 1.15589 1.16409 1.16863 1.17593 1.18235 1.19290 1.20414 1.20940 1.22570 1.23586 1.25132 1.25681 1.26078 1.28320 1.30442 1.32508 1.32932 1.34438 1.35689 1.39083 1.39781 1.41857 1.42718 1.45226 1.46734 1.48796 1.55983 1.59372 1.61747 1.66030 1.67507 1.73883 1.81861 22.32267 22.40573 22.45825 22.48328 22.53376 22.55428 22.58161 22.59713 22.61308 22.62334 22.63428 22.64009 22.66158 22.66575 22.67410 22.68095 22.68883 22.69544 22.69819 22.71948 22.73801 22.74139 22.75623 22.76575 41.49800 41.53497 41.55712 41.57369 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 O C 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 -0.459749 -0.193425 -0.218355 -0.208579 0.225958 -0.183531 0.375105 -0.097677 0.352587 -0.536098 -0.533151 -0.253693 -0.087799 -0.599266 -0.500669 -0.515300 -0.470496 -0.492807 -0.853468 -0.809031 -0.592899 -0.529150 0.437365 0.169582 -0.304202 -0.317804 -0.305991 0.110761 0.211421 0.203157 0.221548 0.207101 0.221656 0.210379 0.197970 0.209852 0.219028 0.251438 0.236773 0.224021 0.253303 0.222626 0.206280 0.216437 0.214905 0.217599 0.225360 0.237785 0.233285 0.220509 0.221381 0.222823 0.245448 0.234883 0.334314 0.221739 0.244204 0.238652 0.315025 0.250883 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 27 28 O 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 C -0.125435 -0.193425 -0.218355 -0.208579 0.225958 0.027890 0.375105 0.105479 0.352587 -0.107449 -0.101117 -0.055722 0.122053 -0.128800 -0.039875 -0.039371 -0.047779 -0.060303 -0.157038 -0.144318 -0.112569 -0.063206 0.437365 0.169582 -0.065550 -0.002779 -0.055109 0.110761 0.00000 1.36391744e+00 -1.37332288e+00 4.79406587e-01 3.51379327e+02 4.43004153e-01 2.27600429e+02 -1.98427269e+01 2.36201473e+00 2.03253537e+02 -10.7767 -3.1326 -0.0006 -0.0004 0.0006 11.5189 24.1332 27.9452 45.6749 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.1900 27.9061 45.6377 57.2254 61.9668 84.6142 117.8990 125.4219 145.1362 154.8738 184.6603 192.0415 200.1342 203.9711 219.0207 236.6092 261.0926 267.3955 278.6909 293.5644 302.0935 318.8287 333.6261 342.3452 349.9156 368.9576 375.9261 381.7096 388.8066 400.4564 424.8310 437.6650 444.6774 455.1794 470.9470 472.7162 495.5722 509.1580 511.9044 522.2642 529.8974 558.7730 593.6041 598.3465 618.4827 640.0716 660.7366 669.5282 703.4638 718.4453 738.1307 759.9436 772.6159 803.5417 809.3878 821.0890 824.8612 830.8359 863.1049 872.7281 890.2259 906.4083 908.6504 912.4829 917.0204 920.1765 933.3619 941.0099 952.3862 962.2083 986.6581 990.3908 1001.6073 1013.8851 1016.1597 1021.4069 1028.7658 1049.9286 1059.2480 1064.6174 1073.0006 1081.6117 1095.5815 1098.5326 1104.8895 1122.2468 1127.0722 1136.7291 1139.6374 1143.8938 1155.3977 1162.9870 1179.7591 1195.5420 1204.9313 1206.5092 1212.1172 1220.4121 1225.1353 1227.1786 1247.0058 1252.0421 1255.0731 1261.5795 1265.6820 1282.1719 1286.5022 1296.4814 1304.3048 1308.8384 1310.5474 1315.3769 1322.0358 1331.2006 1336.6699 1338.3491 1339.7708 1346.5620 1348.8079 1354.0073 1363.7782 1365.0370 1390.4520 1392.3685 1420.3968 1445.7289 1456.2199 1456.5827 1463.8359 1464.4735 1471.1089 1473.3941 1477.2517 1479.2221 1481.8243 1484.8942 1488.9943 1493.7794 1529.8503 1605.9872 1635.0472 1705.3102 2917.6697 2945.4784 2956.5374 2962.4057 2972.2600 2976.1823 2978.2523 2978.9852 2979.9009 2981.7933 2982.9178 2984.8143 2988.5593 3011.8966 3016.6325 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