Gaussian 09 GINC-KIMIK2102 CBGUSER 000005754 EM64L-G09RevD.01 14-Apr-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 332.22169999999977 0 1 AuxInfo=1/0/N:21,17,19,16,23,14,20,15,24,11,26,18,25,8,7,13,22,9,12,6,10,4,5,2,3,1/CRV:9.3,12.3,13.3,17.3,23.1,25.1/rA:56OOO1OO1CCCCCCCCCCCCC3CCCC3CC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s8;s1s6;s6;s9;s2s9s11;s7;s10s14;s8;s6;s12;s16s18;s12;s12;s3s10;s20;s18;s5s23s24;s4s22;s7;s8;s9;s11;s11;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s19;s19;s20;s20;s21;s21;s21;s1;s23;s23;s2;s24;s26;s26;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24639.inp" -scrdir="/scratch/" chk=000005754.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000005754 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 16 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 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 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 4 4 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 14 14 14 15 15 16 16 16 17 17 17 18 18 19 19 20 20 20 21 21 21 22 23 23 23 24 24 26 26 10 49 13 52 22 26 56 25 7 10 11 17 8 14 27 9 16 28 12 13 29 15 22 13 30 31 18 20 21 32 15 33 34 35 36 19 37 38 39 40 41 19 24 42 43 23 44 45 46 47 48 26 25 50 51 25 53 54 55 1.4245 0.9722 1.4206 0.9722 1.2301 1.4119 0.9725 1.2292 1.5441 1.5538 1.5423 1.5538 1.5361 1.5264 1.1029 1.5633 1.5369 1.0944 1.5835 1.5606 1.1033 1.546 1.5 1.5449 1.0971 1.0963 1.5349 1.5566 1.5455 1.0958 1.5431 1.0948 1.096 1.0949 1.0961 1.5212 1.0962 1.098 1.0949 1.0921 1.0953 1.5091 1.3435 1.0969 1.097 1.5203 1.0992 1.0966 1.0944 1.0943 1.0971 1.5139 1.5059 1.0956 1.0946 1.4809 1.0847 1.0925 1.0933 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 13 26 7 7 7 10 10 11 6 6 6 8 8 14 7 7 7 9 9 16 8 8 8 12 12 13 1 1 1 6 6 15 6 6 6 13 13 30 9 9 9 18 18 20 2 2 2 9 9 11 7 7 7 15 15 33 10 10 10 14 14 35 8 8 8 19 19 37 6 6 6 39 39 40 12 12 19 16 16 16 18 18 42 12 12 12 23 23 44 12 12 12 46 46 47 3 3 10 20 20 20 25 25 50 18 18 25 5 5 23 4 4 4 22 22 54 1 2 4 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 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 49 52 56 10 11 17 11 17 17 8 14 27 14 27 27 9 16 28 16 28 28 12 13 29 13 29 29 6 15 22 15 22 22 13 30 31 30 31 31 18 20 21 20 21 21 9 11 32 11 32 32 15 33 34 33 34 34 14 35 36 35 36 36 19 37 38 37 38 38 39 40 41 40 41 41 19 24 24 18 42 43 42 43 43 23 44 45 44 45 45 46 47 48 47 48 48 10 26 26 25 50 51 50 51 51 25 53 53 23 24 24 22 54 55 54 55 55 108.5239 107.7923 107.4982 99.48 107.4471 113.2456 115.9971 109.5426 110.747 113.5996 103.4178 108.3923 118.8881 106.1326 105.8568 108.8103 110.3341 109.9737 110.3307 109.8226 107.562 112.9126 112.4304 104.8042 115.5308 105.5067 104.3873 111.2238 109.2653 104.8895 104.2168 113.8083 113.5217 113.1038 109.9986 109.8579 107.3653 109.6452 106.6412 109.1666 108.0323 113.5911 109.9776 107.1191 108.9331 111.4026 109.3695 106.4202 113.2143 108.8269 107.2981 104.2353 112.0759 111.3711 111.0817 110.4839 107.6269 106.19 113.5248 111.8313 107.7617 109.6053 107.8125 111.8414 110.0452 110.0452 108.5936 109.4226 106.7497 111.555 112.8813 112.5949 106.2108 107.1293 106.0191 116.3168 124.1235 119.5338 111.852 109.5863 108.6921 109.0504 111.306 106.1879 113.5876 109.4673 110.6406 107.8683 108.6263 106.3633 112.2589 111.9606 111.5147 107.8027 106.8323 106.1235 121.2978 122.4167 116.2855 110.1864 109.1635 111.8803 108.5316 108.8249 108.1752 121.25 121.9379 116.7026 121.8939 119.9045 118.0807 110.6743 106.6616 109.3292 110.4303 109.9648 109.72 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 49 49 49 52 52 52 56 56 56 10 10 10 11 11 11 17 17 17 7 7 7 11 11 11 17 17 17 7 7 7 10 10 10 17 17 17 7 7 7 10 10 10 11 11 11 6 6 6 14 14 14 27 27 27 6 6 6 8 8 8 27 27 27 7 7 7 16 16 16 28 28 28 7 7 7 9 9 9 28 28 28 8 8 8 13 13 13 29 29 29 8 8 8 12 12 12 29 29 29 1 1 1 6 6 6 22 22 22 1 1 6 6 15 15 6 6 6 30 30 30 31 31 31 9 9 20 20 21 21 9 9 9 18 18 18 21 21 21 9 9 9 18 18 18 20 20 20 7 7 7 33 33 33 34 34 34 8 8 8 37 37 37 38 38 38 12 12 12 24 24 24 12 12 19 19 12 12 12 44 44 44 45 45 45 3 3 3 10 10 10 20 20 50 50 51 51 18 18 53 53 1 1 1 2 2 2 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 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 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 10 10 10 13 13 13 26 26 26 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 17 17 17 17 17 17 17 17 17 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 16 16 16 16 16 16 16 16 16 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 22 22 22 22 22 22 13 13 13 13 13 13 13 13 13 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 24 24 24 24 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 25 25 25 25 25 25 25 25 25 25 6 15 22 9 11 32 22 54 55 8 14 27 8 14 27 8 14 27 1 15 22 1 15 22 1 15 22 13 30 31 13 30 31 13 30 31 39 40 41 39 40 41 39 40 41 9 16 28 9 16 28 9 16 28 15 33 34 15 33 34 15 33 34 12 13 29 12 13 29 12 13 29 19 37 38 19 37 38 19 37 38 18 20 21 18 20 21 18 20 21 2 11 32 2 11 32 2 11 32 14 35 36 14 35 36 14 35 36 3 26 3 26 3 26 2 9 32 2 9 32 2 9 32 19 24 19 24 19 24 23 44 45 23 44 45 23 44 45 46 47 48 46 47 48 46 47 48 10 35 36 10 35 36 10 35 36 18 42 43 18 42 43 18 42 43 16 42 43 16 42 43 25 53 25 53 25 50 51 25 50 51 25 50 51 4 54 55 4 54 55 5 24 5 24 5 24 5 23 5 23 -169.3044 -54.7961 67.2357 -176.7332 57.3536 -58.2529 65.5104 -174.3319 -55.7621 177.4545 47.1981 -64.8475 -61.3268 168.4168 56.3711 61.2977 -68.9587 178.9957 77.3305 -40.2842 -164.4636 -37.4808 -155.0954 80.7252 -163.7311 78.6542 -45.5252 55.2267 -64.8112 178.0941 165.4297 45.3919 -71.7029 -68.9292 171.0329 53.9382 -167.095 -47.5893 72.4147 82.8647 -157.6295 -37.6256 -46.3207 73.185 -166.8111 59.8391 -178.985 -60.4904 -178.1372 -56.9613 61.5333 -59.1604 62.0155 -179.4899 -35.9911 -156.2124 83.15 -162.9827 76.7959 -43.8417 77.8981 -42.3232 -162.9608 175.7156 -51.3869 61.3897 54.5376 -172.5649 -59.7883 -63.8616 69.0359 -178.1875 -176.5489 62.6604 -54.7061 -56.2826 -177.0732 65.5602 63.4916 -57.299 -174.6656 -49.719 -169.2926 69.7428 178.9081 59.3345 -61.63 64.1817 -55.3919 -176.3564 -75.3632 48.3965 167.6095 56.2374 179.9971 -60.7899 171.6033 -64.637 54.576 -99.7695 142.0115 19.7488 19.1876 -99.0314 138.7058 143.5512 25.3322 -96.9305 90.7737 -89.215 -31.0122 148.9991 -150.0123 29.9991 73.8851 -50.9817 -171.0706 -164.5823 70.5509 -49.538 -49.1002 -173.967 65.9441 49.2719 -132.5965 167.635 -14.2333 -74.1221 104.0096 163.5639 42.9372 -73.964 44.5038 -76.1229 166.9759 -72.6138 166.7596 49.8583 -45.4651 75.9505 -165.3108 75.157 -163.4274 -44.6887 -165.9227 -44.5072 74.2315 10.1294 132.0967 -110.8333 131.0168 -107.0159 10.0542 -109.6128 12.3545 129.4246 54.8751 -66.1862 178.1703 176.5058 55.4445 -60.199 -67.3248 171.6139 55.9704 -52.7698 68.6015 -174.5744 129.0078 -109.6209 7.2032 -4.5832 179.3485 173.492 -2.5763 -55.6453 -174.7406 65.5618 65.8778 -53.2175 -172.915 -179.223 61.6817 -58.0158 -29.4249 -147.3027 91.4712 150.5636 32.6858 -88.5403 -147.7244 36.2791 -28.2445 155.759 89.2621 -86.7344 177.0418 -6.8792 -6.6928 169.3862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 336 336 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23436 NPrTT= 118006 LenC2= 20207 LenP2D= 63145. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 5.71D-04 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 336 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00100 0.00176 0.00217 0.00248 0.00317 0.00443 0.00480 0.00598 0.00715 0.00780 0.00802 0.00912 0.01045 0.01084 0.01175 0.01307 0.01601 0.01822 0.01961 0.02255 0.02429 0.02767 0.02849 0.03056 0.03274 0.03470 0.03528 0.03699 0.04000 0.04145 0.04187 0.04320 0.04354 0.04647 0.04704 0.04763 0.04814 0.04911 0.04945 0.05052 0.05091 0.05228 0.05289 0.05365 0.05431 0.05488 0.05537 0.05604 0.05664 0.05815 0.05919 0.05998 0.06073 0.06456 0.06824 0.06982 0.07073 0.07239 0.07251 0.07405 0.07783 0.07876 0.08113 0.08319 0.08393 0.08519 0.08540 0.08932 0.09401 0.09456 0.09554 0.09991 0.11314 0.11596 0.11647 0.11836 0.12350 0.13085 0.13764 0.14253 0.14977 0.15714 0.15863 0.15960 0.15988 0.16003 0.16006 0.16018 0.16060 0.16127 0.16354 0.16838 0.17177 0.17585 0.19173 0.19298 0.19913 0.20415 0.21889 0.22262 0.22816 0.23069 0.24709 0.24946 0.25350 0.25717 0.26090 0.26465 0.26808 0.26925 0.27345 0.27678 0.27837 0.28319 0.28381 0.28598 0.29229 0.29274 0.29393 0.29757 0.30470 0.30706 0.31087 0.31741 0.32514 0.32904 0.33392 0.33576 0.33787 0.33904 0.33989 0.34021 0.34030 0.34061 0.34062 0.34093 0.34106 0.34129 0.34130 0.34153 0.34202 0.34236 0.34263 0.34289 0.34303 0.34309 0.34380 0.34408 0.34521 0.34849 0.35011 0.35416 0.37859 0.40706 0.41962 0.44958 0.52358 0.52950 0.54014 0.54460 0.87437 0.91247 RFO step: Lambda=-7.93944010D-08. 1 2 0.00047245 0.00000058 0.00000054 0.00000004 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 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 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 2.83176 1.87308 2.81007 1.87249 2.38553 2.72925 1.89066 2.39993 2.94940 2.95637 2.91816 2.94003 2.91277 2.93120 2.10160 2.95316 2.92704 2.09432 2.99884 2.94196 2.10934 2.95559 2.90782 2.93225 2.09021 2.09453 2.90992 2.94767 2.95575 2.09928 2.96453 2.08540 2.08981 2.08737 2.09399 2.92316 2.09216 2.09806 2.08467 2.07966 2.08903 2.86705 2.59303 2.09874 2.08914 2.91495 2.09728 2.08874 2.08614 2.07768 2.08933 2.90360 2.88673 2.08689 2.09619 2.79055 2.07543 2.09747 2.09875 1.90494 1.88004 1.86202 1.73544 1.88480 1.96471 2.01401 1.90098 1.95420 1.98422 1.81594 1.84063 2.08345 1.85592 1.86751 1.89591 1.91757 1.91851 1.91096 1.91598 1.90489 1.98440 1.99561 1.83083 1.99875 1.82413 1.80117 1.87384 1.93165 1.79179 1.80785 2.04032 2.01599 1.96926 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0.00005 0.00004 -0.00002 -0.00001 -0.00002 -0.00001 2.83166 1.87307 2.80989 1.87249 2.38553 2.72917 1.89056 2.39995 2.94936 2.95654 2.91815 2.93996 2.91276 2.93125 2.10162 2.95315 2.92708 2.09432 2.99885 2.94206 2.10935 2.95544 2.90797 2.93226 2.09019 2.09451 2.90991 2.94765 2.95581 2.09928 2.96457 2.08539 2.08979 2.08739 2.09400 2.92313 2.09215 2.09806 2.08467 2.07968 2.08902 2.86706 2.59303 2.09875 2.08911 2.91493 2.09726 2.08872 2.08616 2.07768 2.08929 2.90350 2.88672 2.08687 2.09621 2.79053 2.07544 2.09751 2.09876 1.90499 1.88020 1.86233 1.73541 1.88481 1.96456 2.01394 1.90116 1.95424 1.98414 1.81600 1.84066 2.08345 1.85595 1.86748 1.89591 1.91758 1.91846 1.91091 1.91605 1.90490 1.98440 1.99575 1.83072 1.99876 1.82411 1.80111 1.87419 1.93169 1.79153 1.80781 2.04032 2.01595 1.96926 1.89320 1.93493 1.89454 1.90797 1.86026 1.87927 1.89155 1.98318 1.92369 1.86814 1.91750 1.91312 1.93856 1.87482 1.98303 1.88199 1.86782 1.81981 1.95938 1.93390 1.95260 1.92715 1.87205 1.84997 1.93249 1.93711 1.93069 1.96004 1.85507 1.97201 1.92043 1.89282 1.90723 1.90243 1.86579 1.92152 1.92842 1.96032 1.88165 1.87877 1.89072 2.03286 2.14407 2.10481 1.97006 1.89187 1.92744 1.89110 1.92090 1.85847 1.98790 1.89687 1.90391 1.88628 1.91317 1.87217 1.95461 1.91983 1.92248 1.87630 1.87472 1.91470 2.15555 2.05855 2.06685 1.94658 1.94735 1.92808 1.89857 1.87814 1.86180 2.16204 2.10203 2.01753 2.13345 2.12630 2.02210 1.94727 1.91493 1.91611 1.90756 1.89903 1.87755 -2.52934 -0.56752 1.59330 2.93337 0.72767 -1.30946 0.00679 2.12342 -2.09988 3.10509 0.81099 -1.15166 -1.07101 2.91808 0.95542 1.09522 -1.19888 3.12165 1.28680 -0.75779 -2.99643 -0.72343 -2.76803 1.27653 -2.93841 1.30017 -0.93846 0.95829 -1.14135 3.10497 2.88117 0.78153 -1.25533 -1.21414 2.96940 0.93254 -3.10961 -1.03312 1.08022 1.26640 -2.94030 -0.82696 -0.98226 1.09423 -3.07561 1.01284 3.10278 -1.08389 -3.11593 -1.02599 1.07052 -1.00460 1.08534 -3.10133 -0.54871 -2.66581 1.52467 -2.78313 1.38295 -0.70976 1.39451 -0.72259 -2.81530 3.08224 -0.86019 1.10000 0.98815 -2.95428 -0.99409 -1.10272 1.23804 -3.08495 -3.00454 1.14173 -0.89345 -0.92377 -3.06068 1.18732 1.17392 -0.96300 -2.99818 -0.94689 -3.02759 1.11891 2.99695 0.91625 -1.22044 1.03930 -1.04140 3.10510 -1.37165 0.80857 2.87570 0.96244 -3.14053 -1.07340 2.93374 -1.16923 0.89790 -1.56715 2.62147 0.56555 0.43674 -1.65783 2.56945 2.69036 0.59578 -1.46013 1.72727 -1.34100 -0.31837 2.89654 -2.45223 0.76268 1.30650 -0.86001 -2.93527 -2.87781 1.23886 -0.83640 -0.85512 -3.02163 1.18629 0.88883 -2.31046 2.94891 -0.25038 -1.24955 1.83434 2.81937 0.71562 -1.32034 0.76687 -1.33688 2.91034 -1.28761 2.89182 0.85585 -0.97026 1.11511 -3.05541 1.10193 -3.09589 -0.98322 -3.09255 -1.00719 1.10548 0.06615 2.16190 -2.05185 2.18775 -1.99968 0.06975 -2.01182 0.08393 2.15336 0.87336 -1.22157 3.03189 3.01764 0.92271 -1.10702 -1.23226 2.95600 0.92627 -0.87889 1.21648 -3.04102 2.31901 -1.86880 0.15688 -0.08959 3.11521 2.99200 -0.08638 -0.95756 -3.08480 1.13041 1.15212 -0.97512 -3.04310 -3.09595 1.05999 -1.00798 -0.03117 -2.15207 2.08547 3.04122 0.92032 -1.12532 -2.59619 0.59993 -0.44100 2.75512 1.56973 -1.51734 3.10393 -0.09194 -0.09808 2.98923 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000062 0.000010 0.003666 0.000472 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.628068e-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 1 1 2 2 3 4 4 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 14 14 14 15 15 16 16 16 17 17 17 18 18 19 19 20 20 20 21 21 21 22 23 23 23 24 24 26 26 10 49 13 52 22 26 56 25 7 10 11 17 8 14 27 9 16 28 12 13 29 15 22 13 30 31 18 20 21 32 15 33 34 35 36 19 37 38 39 40 41 19 24 42 43 23 44 45 46 47 48 26 25 50 51 25 53 54 55 1.4985 0.9912 1.487 0.9909 1.2624 1.4443 1.0005 1.27 1.5608 1.5644 1.5442 1.5558 1.5414 1.5511 1.1121 1.5627 1.5489 1.1083 1.5869 1.5568 1.1162 1.564 1.5388 1.5517 1.1061 1.1084 1.5399 1.5598 1.5641 1.1109 1.5688 1.1035 1.1059 1.1046 1.1081 1.5469 1.1071 1.1102 1.1032 1.1005 1.1055 1.5172 1.3722 1.1106 1.1055 1.5425 1.1098 1.1053 1.1039 1.0995 1.1056 1.5365 1.5276 1.1043 1.1093 1.4767 1.0983 1.1099 1.1106 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 10 13 26 7 7 7 10 10 11 6 6 6 8 8 14 7 7 7 9 9 16 8 8 8 12 12 13 1 1 1 6 6 15 6 6 6 13 13 30 9 9 9 18 18 20 2 2 2 9 9 11 7 7 7 15 15 33 10 10 10 14 14 35 8 8 8 19 19 37 6 6 6 39 39 40 12 12 19 16 16 16 18 18 42 12 12 12 23 23 44 12 12 12 46 46 47 3 3 10 20 20 20 25 25 50 18 18 25 5 5 23 4 4 4 22 22 54 1 2 4 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 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 49 52 56 10 11 17 11 17 17 8 14 27 14 27 27 9 16 28 16 28 28 12 13 29 13 29 29 6 15 22 15 22 22 13 30 31 30 31 31 18 20 21 20 21 21 9 11 32 11 32 32 15 33 34 33 34 34 14 35 36 35 36 36 19 37 38 37 38 38 39 40 41 40 41 41 19 24 24 18 42 43 42 43 43 23 44 45 44 45 45 46 47 48 47 48 48 10 26 26 25 50 51 50 51 51 25 53 53 23 24 24 22 54 55 54 55 55 109.1453 107.7185 106.6861 99.4332 107.9909 112.5695 115.3945 108.9184 111.9672 113.6873 104.0458 105.4604 119.3728 106.3366 107.0004 108.6274 109.8689 109.9225 109.4899 109.7777 109.1422 113.6977 114.34 104.8986 114.5199 104.5151 103.1997 107.363 110.6756 102.6622 103.5824 116.9016 115.5078 112.8301 108.4732 110.865 108.5474 109.3183 106.5842 107.6742 108.3755 113.6289 110.2191 107.0402 109.8632 109.6037 111.07 107.4217 113.6217 107.8375 107.0176 104.2684 112.2702 110.799 111.8741 110.4184 107.26 105.9931 110.7288 110.983 110.6221 112.2966 106.2936 112.9874 110.0312 108.4536 109.2764 108.9992 106.9025 110.0905 110.4961 112.3169 107.81 107.6423 108.334 116.4738 122.8475 120.5958 112.8773 108.3974 110.4315 108.3533 110.0606 106.4802 113.8992 108.6848 109.0855 108.0742 109.6172 107.2657 111.9933 109.9996 110.1504 107.5033 107.4133 109.7013 123.5082 117.9455 118.4169 111.53 111.5735 110.4719 108.7771 107.6131 106.6746 123.8739 120.4375 115.5977 122.237 121.8279 115.8587 111.5664 109.6971 109.7947 109.3109 108.8002 107.5804 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 49 49 49 52 52 52 56 56 56 10 10 10 11 11 11 17 17 17 7 7 7 11 11 11 17 17 17 7 7 7 10 10 10 17 17 17 7 7 7 10 10 10 11 11 11 6 6 6 14 14 14 27 27 27 6 6 6 8 8 8 27 27 27 7 7 7 16 16 16 28 28 28 7 7 7 9 9 9 28 28 28 8 8 8 13 13 13 29 29 29 8 8 8 12 12 12 29 29 29 1 1 1 6 6 6 22 22 22 1 1 6 6 15 15 6 6 6 30 30 30 31 31 31 9 9 20 20 21 21 9 9 9 18 18 18 21 21 21 9 9 9 18 18 18 20 20 20 7 7 7 33 33 33 34 34 34 8 8 8 37 37 37 38 38 38 12 12 12 24 24 24 12 12 19 19 12 12 12 44 44 44 45 45 45 3 3 3 10 10 10 20 20 50 50 51 51 18 18 53 1 1 1 2 2 2 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 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 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 10 10 10 13 13 13 26 26 26 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 17 17 17 17 17 17 17 17 17 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 16 16 16 16 16 16 16 16 16 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 22 22 22 22 22 22 13 13 13 13 13 13 13 13 13 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 24 24 24 24 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 25 25 25 25 25 25 25 25 25 6 15 22 9 11 32 22 54 55 8 14 27 8 14 27 8 14 27 1 15 22 1 15 22 1 15 22 13 30 31 13 30 31 13 30 31 39 40 41 39 40 41 39 40 41 9 16 28 9 16 28 9 16 28 15 33 34 15 33 34 15 33 34 12 13 29 12 13 29 12 13 29 19 37 38 19 37 38 19 37 38 18 20 21 18 20 21 18 20 21 2 11 32 2 11 32 2 11 32 14 35 36 14 35 36 14 35 36 3 26 3 26 3 26 2 9 32 2 9 32 2 9 32 19 24 19 24 19 24 23 44 45 23 44 45 23 44 45 46 47 48 46 47 48 46 47 48 10 35 36 10 35 36 10 35 36 18 42 43 18 42 43 18 42 43 16 42 43 16 42 43 25 53 25 53 25 50 51 25 50 51 25 50 51 4 54 55 4 54 55 5 24 5 24 5 24 5 23 5 -145.1238 -32.7287 91.0879 168.1582 41.785 -74.9336 0.3763 121.6539 -120.324 177.915 46.4719 -65.9795 -61.3526 167.2043 54.753 62.7655 -68.6775 178.8711 73.7248 -43.4122 -171.6818 -41.455 -158.592 73.1384 -168.356 74.507 -53.7626 54.897 -65.4021 177.8935 165.0737 44.7745 -71.9298 -69.5827 170.1181 53.4137 -178.1489 -59.1749 61.9189 72.5775 -168.4485 -47.3547 -56.257 62.717 -176.1891 58.0312 177.7788 -62.0994 -178.5302 -58.7826 61.3393 -57.5592 62.1883 -177.6898 -31.4525 -152.7552 87.342 -159.4791 79.2182 -40.6846 79.8834 -41.4193 -161.3222 176.5983 -49.2954 63.0192 56.6147 -169.279 -56.9644 -63.1812 70.9251 -176.7603 -172.1445 65.4196 -51.1894 -52.9239 -175.3598 68.0311 67.2611 -55.1748 -171.7839 -54.2524 -173.4661 64.114 171.7257 52.512 -69.9079 59.556 -59.6577 177.9224 -78.5656 46.3446 164.7881 55.1585 -179.9313 -61.4878 168.1093 -66.9805 51.463 -89.7833 150.2027 32.4001 25.0084 -95.0056 147.1919 154.1344 34.1204 -83.6822 98.9533 -76.8208 -18.2382 165.9876 -140.5054 43.7205 74.8354 -49.2845 -168.1985 -164.908 70.9721 -47.9419 -49.0183 -173.1382 67.9478 50.9274 -132.3714 168.9582 -14.3407 -71.5961 105.105 161.5342 40.9981 -75.6528 43.936 -76.6001 166.749 -73.7805 165.6833 49.0325 -55.5802 63.9039 -175.0521 63.1505 -177.3654 -56.3215 -177.1749 -57.6908 63.3531 3.8096 123.8931 -117.5321 125.375 -114.5414 4.0334 -115.2439 4.8397 123.4144 50.0366 -69.9971 173.7114 172.8933 52.8596 -63.4319 -70.6081 169.3581 53.0666 -50.3563 69.7027 -174.2357 132.8632 -107.0777 8.9839 -5.1371 178.4844 171.4323 -4.9463 -54.8638 -176.7401 64.7727 66.0139 -55.8624 -174.3496 -177.3856 60.7381 -57.7491 -1.7922 -123.294 119.4879 174.2196 52.7178 -64.5003 -148.7502 34.3743 -25.2718 157.8527 89.9363 -86.9392 177.8434 -5.2671 -5.6186 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 332.22169999999977 AuxInfo=1/0/N:21,17,19,16,23,14,20,15,24,11,26,18,25,8,7,13,22,9,12,6,10,4,5,2,3,1/CRV:9.3,12.3,13.3,17.3,23.1,25.1/rA:56OOO1OO1CCCCCCCCCCCCC3CCCC3CC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s8;s1s6;s6;s9;s2s9s11;s7;s10s14;s8;s6;s12;s16s18;s12;s12;s3s10;s20;s18;s5s23s24;s4s22;s7;s8;s9;s11;s11;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s19;s19;s20;s20;s21;s21;s21;s1;s23;s23;s2;s24;s26;s26;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5558791 0.1020753 0.0956356 -9.99407 -9.96899 -9.96586 -9.96512 -9.94834 -9.92156 -9.91936 -9.91645 -9.91052 -9.90805 -9.89970 -9.89758 -9.89744 -9.89653 -9.89414 -9.89201 -9.89011 -9.88876 -9.88605 -9.87925 -9.87448 -1.00010 -0.97429 -0.95814 -0.94936 -0.94814 -0.80046 -0.78492 -0.73830 -0.72428 -0.70314 -0.70046 -0.67969 -0.66576 -0.65139 -0.63212 -0.62044 -0.60086 -0.57642 -0.56647 -0.55053 -0.54467 -0.51925 -0.51747 -0.49954 -0.49087 -0.48641 -0.47348 -0.46261 -0.44799 -0.44462 -0.43247 -0.42423 -0.42268 -0.42168 -0.40993 -0.40711 -0.39800 -0.38830 -0.38502 -0.37622 -0.37113 -0.36725 -0.36385 -0.36035 -0.35429 -0.35356 -0.34754 -0.33895 -0.33741 -0.33071 -0.32704 -0.31937 -0.31837 -0.31636 -0.31132 -0.30758 -0.30362 -0.29960 -0.29491 -0.29038 -0.28761 -0.28104 -0.27950 -0.27048 -0.25890 -0.25508 -0.24498 -0.24071 -0.22486 -0.21399 -0.20408 -0.17881 -0.08571 -0.07038 0.01925 0.02653 0.03750 0.04165 0.06245 0.07169 0.07895 0.08612 0.08900 0.09365 0.09811 0.10849 0.11242 0.11341 0.11695 0.12173 0.12295 0.12487 0.13010 0.13283 0.13851 0.14114 0.14393 0.14568 0.14979 0.15496 0.15641 0.16354 0.16668 0.17268 0.17376 0.17827 0.18041 0.18286 0.18880 0.18983 0.19834 0.20021 0.20406 0.20767 0.21143 0.21615 0.21808 0.21944 0.22822 0.23349 0.24138 0.24444 0.24777 0.25034 0.25548 0.25970 0.26701 0.26975 0.27510 0.27953 0.28997 0.29307 0.30088 0.30739 0.31032 0.31166 0.31856 0.32531 0.32986 0.33146 0.34062 0.35247 0.35550 0.36328 0.36626 0.36834 0.37491 0.38301 0.38984 0.39348 0.39888 0.40388 0.41221 0.41692 0.42269 0.42574 0.43709 0.44280 0.44423 0.44797 0.45147 0.46158 0.47045 0.47250 0.47442 0.48634 0.49282 0.50310 0.50817 0.51766 0.52405 0.52919 0.53537 0.54212 0.54787 0.55213 0.55930 0.57035 0.57350 0.58135 0.59188 0.59889 0.60447 0.60959 0.62187 0.63311 0.64284 0.65411 0.65774 0.66482 0.66953 0.67872 0.69933 0.72592 0.74126 0.74873 0.76430 0.77092 0.79265 0.80557 0.81481 0.83107 0.83569 0.84357 0.85380 0.86594 0.87739 0.88500 0.89093 0.89623 0.90497 0.90719 0.92141 0.92829 0.93914 0.95671 0.96016 0.96214 0.97561 0.98253 0.98746 0.99546 1.01228 1.02012 1.03216 1.03729 1.04726 1.05858 1.07916 1.08061 1.08940 1.10229 1.12449 1.14176 1.14681 1.15473 1.16545 1.16768 1.18074 1.19656 1.20004 1.20743 1.21304 1.23089 1.23801 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0.52763 -0.11711 0.02330 -0.18543 -0.26218 -0.04691 0.10869 -0.31413 0.28202 -0.15225 -0.16827 0.07148 0.22978 -0.16842 0.22186 0.29887 0.00884 -0.06207 -0.08732 0.29078 0.03570 0.06527 -0.17212 -0.05276 -0.21026 0.00742 -0.12532 -0.03751 -0.07034 -0.09132 -0.03891 -0.06384 0.01297 -0.06943 0.06289 -0.01029 -0.03632 -0.01530 0.05860 0.08587 -0.00564 0.05151 0.00437 0.08829 -0.10502 0.05027 -0.31963 0.23364 -0.04963 0.00117 -0.14914 -0.00665 0.00389 0.01280 -0.00917 -0.02500 0.00664 -0.00354 -0.00448 -0.01569 0.00297 -0.00217 0.01304 -0.00465 -0.00170 -0.00226 0.01248 0.01058 -0.01022 0.01492 -0.00085 0.00306 -0.01450 0.00704 0.00714 -0.00068 -0.00543 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 O 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 1 5.2578 -2.1088 2.7701 6.3060 -202.1835 -145.4088 -158.0656 -13.7702 -3.4780 1.6369 -33.6308 23.1439 10.4870 -13.7702 -3.4780 1.6369 257.4189 19.4209 -17.6735 -15.6888 -31.3468 150.2409 25.5824 -6.5561 -4.7319 28.1090 -14938.5877 -1733.8795 -927.1049 -157.4498 -152.5514 68.9409 32.0579 -35.6428 3.6197 -2155.6871 -2194.6758 -450.5487 100.3175 12.5235 -21.2134 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 332.22169999999977 AuxInfo=1/0/N:21,17,19,16,23,14,20,15,24,11,26,18,25,8,7,13,22,9,12,6,10,4,5,2,3,1/CRV:9.3,12.3,13.3,17.3,23.1,25.1/rA:56OOO1OO1CCCCCCCCCCCCC3CCCC3CC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s8;s1s6;s6;s9;s2s9s11;s7;s10s14;s8;s6;s12;s16s18;s12;s12;s3s10;s20;s18;s5s23s24;s4s22;s7;s8;s9;s11;s11;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s19;s19;s20;s20;s21;s21;s21;s1;s23;s23;s2;s24;s26;s26;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5271766 0.1003938 0.0941111 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= 300 300 300 300 300 MxSgAt= 56 MxSgA2= 56. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23436 NPrTT= 118006 LenC2= 20128 LenP2D= 62794. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 6.15D-04 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 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= 299 300 300 300 300 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -1192.14594961625 -1192.18024299439 -0.034293378133 -1192.60989359126 -0.429650596871 -1192.63125412357 -0.021360532315 -1192.74567998895 -0.114425865382 -1192.75095734002 -0.005277351069 -1192.75127440502 -0.000317064995 -1192.75146463804 -0.000190233023 -1192.75147977189 -0.000015133844 -1192.75213511590 -0.000655344018 -1192.75213540460 -0.000000288693 -1192.75213614136 -0.000000736763 -1192.75213654979 -0.000000408432 -1192.75213663554 -0.000000085747 -1192.75213664140 -0.000000005863 -1192.75213664184 -0.000000000437 -1192.75213664183 0.000000000009 -1192.75213664181 0.000000000023 -1192.75213664 18 1.188493008406e+03 -7.975718381497e+03 2.998629421149e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1335818742. IVT= 330342 IEndB= 330342 NGot= 2818572288 MDV= 1499291467 LenX= 1499291467 LenY= 1499188626 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 51360 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.06858057e+00 -8.29670260e-01 1.08984570e+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 8 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 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 -0.020137353 0.012857992 -0.029738308 -0.013354600 0.000362343 0.036727520 0.009011907 0.040850789 0.006448165 0.026210076 0.004481819 -0.014240036 -0.053266105 -0.005435429 -0.028713469 -0.009420554 0.007478471 -0.005951961 -0.008646404 -0.001447183 0.006700742 0.000721162 0.000001652 -0.007699098 0.003361109 -0.001941355 0.010108742 -0.000725587 -0.006816591 0.027525322 -0.000100476 -0.004345528 -0.005635205 0.001154949 0.007665340 -0.006720770 0.000940525 -0.013667620 -0.019953956 -0.004511633 -0.008851643 0.000820204 -0.003161604 -0.008882657 0.010075682 0.005786395 0.001979846 0.002999437 -0.000309818 -0.003405652 0.001568109 0.023385011 -0.005935789 0.009596140 -0.004195276 -0.000939681 -0.002331286 0.006157886 -0.000573836 0.003053689 -0.002818146 0.001929605 0.007867244 -0.004628251 -0.024590098 0.005974996 0.004611384 0.001751860 -0.005741130 -0.012733534 0.017053180 -0.007631656 0.028729519 -0.008750600 0.020323212 -0.000762603 0.000551984 -0.006219856 0.000769480 0.004097044 -0.006716209 0.001435543 0.002363166 0.008725754 -0.000814928 -0.000385818 -0.006621345 0.003096124 -0.003054136 -0.006176970 0.002697877 0.006802968 0.000653612 -0.005487703 0.002835347 -0.012732044 -0.002554082 -0.005826009 -0.000657748 -0.001659211 -0.000705619 0.006298401 0.007393212 0.000503078 0.002070553 0.004606594 -0.001299722 -0.005310078 0.004637057 -0.005113664 0.002653160 0.000346447 -0.000557239 -0.007649414 0.002761192 0.003892328 -0.002263254 -0.006842701 0.000057764 -0.000811176 0.006777616 -0.005900989 0.001618516 0.001575545 0.001419502 0.008535498 -0.006609463 -0.002820383 -0.001146366 0.002587860 -0.002450541 -0.006021243 0.004885757 0.004065313 0.003183426 0.004311706 -0.001745175 0.003254634 0.005764023 0.003029622 -0.001316623 -0.006878411 -0.003665835 -0.000085552 0.011016014 -0.007935869 -0.011019143 -0.006234086 0.003792066 -0.001528214 -0.002438903 0.002414385 0.007272208 0.009143552 0.012616589 0.003067764 -0.003971616 -0.006416604 -0.001485876 0.000820724 -0.007549835 -0.002112285 -0.005087917 -0.010577205 0.010665284 0.002654719 0.016734251 0.006442256 0.053266105 0.010313614 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1192.78405286987 -1192.78406663405 -0.000013764179 -1192.78406617728 0.000000456766 -1192.78406687173 -0.000000694448 -1192.78406688445 -0.000000012721 -1192.78406690606 -0.000000021609 -1192.78406690714 -0.000000001083 -1192.78406690715 -0.000000000012 -1192.78406690724 -0.000000000091 -1192.78406691 9 1.186879301136e+03 -7.917425570900e+03 2.970177328863e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1335818742. IVT= 330342 IEndB= 330342 NGot= 2818572288 MDV= 1499291467 LenX= 1499291467 LenY= 1499188626 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 51360 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.794650 -18.793678 -18.765163 -18.763198 -18.734912 -10.015475 -9.989647 -9.970734 -9.969738 -9.957406 -9.930577 -9.928578 -9.926789 -9.926520 -9.914969 -9.913037 -9.909997 -9.908026 -9.907972 -9.905071 -9.899203 -9.898563 -9.897647 -9.895317 -9.885890 -9.878596 -0.994233 -0.958724 -0.934056 -0.930268 -0.926464 -0.801249 -0.783869 -0.738167 -0.724403 -0.704264 -0.698377 -0.677837 -0.666490 -0.653242 -0.634083 -0.622948 -0.603944 -0.578231 -0.569827 -0.554358 -0.545723 -0.519450 -0.512024 -0.496534 -0.489040 -0.477663 -0.465915 -0.448164 -0.442310 -0.441717 -0.439170 -0.430310 -0.423211 -0.421618 -0.415817 -0.408307 -0.397961 -0.390726 -0.385213 -0.377127 -0.374083 -0.365473 -0.360496 -0.358216 -0.356438 -0.352453 -0.349960 -0.344855 -0.342365 -0.335870 -0.328489 -0.324246 -0.322551 -0.318571 -0.317424 -0.310021 -0.306887 -0.301592 -0.296575 -0.292735 -0.287625 -0.283271 -0.282063 -0.274169 -0.269212 -0.261497 -0.251515 -0.230153 -0.227400 -0.223906 -0.219363 -0.182170 -0.099830 -0.081247 0.007449 0.020661 0.031721 0.040298 0.056024 0.065444 0.068721 0.073930 0.080798 0.083356 0.087112 0.095767 0.096892 0.103637 0.107977 0.114163 0.118701 0.121189 0.121683 0.124977 0.131783 0.132923 0.135919 0.137783 0.141818 0.145907 0.146787 0.151951 0.156101 0.159432 0.164742 0.168398 0.172694 0.174731 0.175711 0.180479 0.187302 0.190719 0.195875 0.198077 0.198543 0.203639 0.208272 0.212434 0.218102 0.221420 0.225432 0.227576 0.233661 0.236677 0.240378 0.243942 0.254927 0.259752 0.268460 0.269083 0.277660 0.281760 0.286062 0.294400 0.299736 0.305334 0.307930 0.309594 0.315939 0.320803 0.328694 0.330775 0.338642 0.348971 0.352746 0.357525 0.361122 0.372807 0.377170 0.382428 0.388209 0.389487 0.394221 0.401942 0.405618 0.409304 0.424088 0.427320 0.434341 0.436028 0.443464 0.448901 0.455874 0.460709 0.472346 0.473869 0.478841 0.489110 0.496989 0.501761 0.508351 0.514566 0.520886 0.524100 0.531919 0.541144 0.549020 0.557947 0.566377 0.571348 0.580108 0.584430 0.590464 0.602419 0.617272 0.629065 0.645452 0.651925 0.660754 0.666812 0.672608 0.676010 0.700843 0.707863 0.720820 0.734218 0.752458 0.768102 0.784449 0.802520 0.806588 0.822400 0.827713 0.832602 0.848766 0.853707 0.863271 0.879923 0.884064 0.893410 0.906793 0.911587 0.919166 0.921185 0.932622 0.946369 0.952405 0.955879 0.957695 0.969952 0.979290 0.983128 0.999194 1.008283 1.016827 1.027932 1.040838 1.047901 1.059993 1.073711 1.088075 1.092872 1.114330 1.119751 1.129803 1.135396 1.146346 1.155525 1.166161 1.169776 1.185585 1.197191 1.208354 1.221936 1.229393 1.233854 1.244202 1.264237 1.275678 1.281600 1.283787 1.314766 1.328785 1.340456 1.357442 1.378300 1.390883 1.434401 1.465493 1.482931 1.531538 1.608411 1.632504 1.648037 1.676162 1.712203 1.789064 1.825128 22.370123 22.437042 22.515375 22.547390 22.569202 22.584258 22.595734 22.604855 22.611972 22.633971 22.647150 22.657621 22.674857 22.678521 22.689803 22.702782 22.717699 22.740224 22.759722 22.768939 22.795097 41.489146 41.514727 41.532250 41.543973 41.572252 29.117450 29.116823 29.118594 29.117882 29.117321 15.954273 15.957888 15.956603 15.956877 15.959454 15.956767 15.954782 15.957624 15.958376 15.957104 15.957195 15.956784 15.955828 15.955871 15.956936 15.955257 15.952753 15.956795 15.955207 15.955223 15.955378 2.527974 2.520318 2.642774 2.507331 2.621064 1.387450 1.399115 1.458635 1.417996 1.444677 1.615923 1.538488 1.513295 1.539121 1.585298 1.406657 1.445523 1.437652 1.456727 1.394763 1.518288 1.453545 1.686775 1.243928 1.547866 1.520130 1.236990 1.235069 1.300664 1.433395 1.397108 1.202874 1.180278 1.182408 1.195770 1.194821 1.308938 1.535381 1.252755 1.479523 1.456639 1.236376 1.342154 1.333982 1.319519 1.495910 1.270471 1.303907 1.589019 1.311264 1.418856 1.345456 1.510453 1.490669 1.384819 1.534656 1.471382 1.811377 1.358117 1.832725 1.558983 1.489701 1.488836 1.646882 2.100393 1.574602 1.690787 2.169178 2.190330 1.615457 2.132172 2.326240 2.161922 1.817256 1.366207 1.631608 1.506151 1.580576 1.572916 1.212173 1.375694 1.154554 1.372358 1.274069 1.260199 1.391160 1.315129 1.359241 1.221855 1.461981 1.347348 1.255887 1.374715 1.190661 1.388394 1.477741 1.435657 1.292835 1.297644 1.461972 1.332118 1.234899 1.431891 1.343786 1.280123 1.427260 1.514092 1.416983 1.445176 1.376478 1.484020 1.459270 1.286527 1.464154 1.543832 1.607124 1.612938 1.402148 1.655064 1.599005 1.486320 1.439660 1.398437 1.652713 1.591518 1.598739 1.616089 1.641286 1.808496 1.650249 1.668640 1.599526 1.607838 1.866318 1.341407 1.688602 1.761064 1.627583 1.663879 1.734596 1.951422 1.966102 2.193700 2.081539 1.798087 1.993499 1.828567 2.327900 2.340753 1.893035 2.251067 2.181509 1.987205 2.372336 2.298268 1.989690 1.930169 1.985141 2.426012 2.276012 2.202160 1.964976 2.023035 2.111687 1.866397 2.171378 2.009917 2.066324 2.259351 1.997262 2.235413 2.269314 2.245629 2.355373 2.416000 2.300503 2.376378 2.317363 1.954224 2.320186 2.165422 2.153948 2.402142 2.026265 2.100916 2.190500 2.211939 2.245080 2.067404 2.182630 2.132810 2.260481 2.127000 2.443933 2.344130 2.328941 2.426782 2.498645 2.536356 2.376115 2.558774 2.749981 2.543893 2.516342 2.850107 2.638987 2.650757 2.760325 2.734475 2.876379 2.840687 2.646740 2.827580 2.658213 2.828002 2.774825 2.916959 2.964103 2.989805 2.937012 3.012409 2.922530 2.758270 2.896706 3.029362 2.830902 2.848511 2.991519 2.874445 2.900915 2.813038 2.831870 2.804578 2.851658 2.794040 2.819574 2.774668 2.789149 2.825973 2.847739 2.869060 2.776870 2.800279 2.861073 2.815723 2.865827 2.816546 2.738609 2.800718 2.943531 2.829681 2.851783 2.925668 2.939797 2.910540 3.118647 2.913987 2.896458 3.253050 3.209950 3.311075 3.665218 4.392508 3.856034 4.965774 5.091255 5.154092 4.765250 57.418808 57.417368 57.414550 57.408773 57.387202 57.410824 57.412828 57.408017 57.401247 57.403164 57.390576 57.398187 57.388002 57.387586 57.394866 57.388930 57.395330 57.395971 57.398658 57.394864 57.407441 105.850834 105.844848 105.846002 105.843912 105.842995 1.186879301136D+03 PT17429S 2017-04-14T01:40:40.000+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 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 O 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 1.13228 0.85942 0.94140 0.92548 1.16584 1.29681 1.00302 0.37774 0.45841 0.25899 1.13223 0.85954 0.93636 0.91506 1.28157 1.09979 1.09967 0.45690 0.30945 0.33610 1.13249 0.85916 0.97434 0.86532 1.34524 1.08447 0.95772 0.43501 0.20165 0.33189 1.13228 0.85952 0.94519 0.89211 1.16895 1.10706 1.19329 0.40715 0.29813 0.40467 1.13247 0.85921 0.97330 0.84696 1.06064 1.35341 0.98070 0.24107 0.44547 0.31830 1.17433 0.81379 0.71883 0.54696 0.84452 0.88051 0.86198 -0.07750 -0.06710 -0.12087 1.17428 0.81386 0.71630 0.60987 0.87613 0.85373 0.91111 0.02282 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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 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 O 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 1.13239 0.85935 0.94578 0.93905 1.25532 1.17651 0.99050 0.47674 0.38407 0.28983 1.13234 0.85945 0.94126 0.93236 1.20771 1.14177 1.08855 0.42345 0.36944 0.36954 1.13255 0.85913 0.97452 0.88515 1.33024 1.06175 0.97252 0.44840 0.21700 0.35172 1.13234 0.85949 0.94745 0.89958 1.11132 0.99173 1.33924 0.41243 0.22549 0.52443 1.13255 0.85914 0.97643 0.86688 1.03356 1.35094 0.97641 0.25967 0.45773 0.32501 1.17437 0.81380 0.71790 0.55547 0.83420 0.87503 0.86256 -0.05788 -0.07243 -0.09966 1.17432 0.81388 0.71528 0.61885 0.86938 0.84166 0.90938 0.01662 0.02961 0.11990 1.17429 0.81390 0.71602 0.63009 0.86230 0.85735 0.90523 0.05469 0.03665 0.14674 1.17436 0.81389 0.71656 0.65214 0.85013 0.86064 0.89358 -0.00409 0.02935 0.16800 1.17452 0.81360 0.73203 0.62554 0.89971 0.89972 0.69478 0.05535 0.01609 -0.02489 1.17425 0.81404 0.71550 0.70494 0.86094 0.89562 0.91970 0.07730 0.20216 0.29031 1.17437 0.81374 0.71437 0.63236 0.85029 0.85510 0.86389 0.01632 -0.08552 -0.07490 1.17447 0.81389 0.73071 0.66858 0.90492 0.87916 0.74397 0.05289 0.16717 0.01089 1.17428 0.81416 0.71929 0.65257 0.83320 0.90621 0.91995 0.08324 0.20058 0.24423 1.17431 0.81413 0.71957 0.65292 0.89178 0.84765 0.91440 0.17216 0.10793 0.27125 1.17429 0.81413 0.72072 0.65491 0.85693 0.88848 0.91303 0.05513 0.16687 0.22958 1.17420 0.81422 0.71627 0.76080 0.94240 0.92162 0.85981 0.25981 0.25386 0.15941 1.17453 0.81375 0.76112 0.40481 0.88669 0.89537 0.74106 -0.09762 -0.21032 0.09388 1.17423 0.81411 0.71833 0.70160 0.88262 0.88931 0.91416 0.15563 0.15438 0.23318 1.17428 0.81415 0.71924 0.66970 0.86260 0.90017 0.90104 0.06734 0.19733 0.19369 1.17423 0.81419 0.72132 0.73371 0.92631 0.93955 0.84570 0.21987 0.27120 0.14975 1.17469 0.81365 0.79467 0.38182 0.93852 0.85169 0.64523 0.08805 0.03865 0.16432 1.17424 0.81411 0.72150 0.67133 0.87379 0.88640 0.92695 0.10446 0.15951 0.23972 1.17437 0.81393 0.74467 0.63146 0.89398 0.91798 0.81333 0.15949 0.21292 0.23007 1.17465 0.81389 0.79256 0.35108 0.81547 0.92992 0.71206 0.06260 0.03389 0.13511 1.17432 0.81413 0.74092 0.61920 0.80402 0.85878 0.95709 0.09381 0.08315 0.20904 0.51455 0.22861 0.51728 0.22498 0.51214 0.27240 0.50850 0.23467 0.51124 0.23644 0.52122 0.25831 0.51655 0.25823 0.51529 0.23771 0.51354 0.24151 0.51359 0.27254 0.51650 0.26114 0.51377 0.27234 0.50949 0.24069 0.50904 0.21716 0.51480 0.27151 0.50949 0.26341 0.51379 0.25347 0.51431 0.27467 0.51492 0.24886 0.51416 0.27662 0.50572 0.21236 0.51255 0.27162 0.48729 0.17107 0.50894 0.24769 0.50767 0.25950 0.48842 0.16541 0.51123 0.23544 0.50904 0.26378 0.50888 0.26119 0.46900 0.16400 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 O 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 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 -0.449532 -0.465869 -0.232971 -0.443501 -0.238299 0.396646 -0.108886 -0.197273 -0.154560 0.113539 -0.654764 0.239999 -0.146654 -0.547711 -0.566094 -0.474072 -0.862394 0.536729 -0.637545 -0.499545 -0.795827 0.108716 -0.572009 -0.592196 0.178784 -0.354460 0.256835 0.257735 0.215467 0.256829 0.252315 0.220472 0.225219 0.246997 0.244944 0.213866 0.222362 0.213897 0.249820 0.273794 0.213695 0.227101 0.232735 0.211024 0.236220 0.209227 0.281927 0.215825 0.341641 0.243369 0.232828 0.346163 0.253337 0.227174 0.229931 0.367003 0.00000 1.67547841e+00 -1.26593593e+00 7.25957982e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.2586 -3.2177 1.8452 5.6475 -222.1362 -144.4854 -159.2206 -13.9467 -13.2653 1.1590 -46.8555 30.7954 16.0601 -13.9467 -13.2653 1.1590 95.4315 7.4137 -16.9014 -2.6478 -73.3196 111.9872 30.7778 -11.5911 -10.2961 19.5482 -16615.5115 -1814.9103 -1000.0614 -325.0821 -645.3566 83.2650 47.7919 -97.7891 31.2313 -2147.2905 -2310.7101 -463.4639 87.7976 -12.3333 -21.8245 0 -1192.7840669 7.19E-9 2.14E-5 -34.8359034,22.8955958,11.9403076,-10.3689975,-9.862431,0.8616714 C01 [X(C21H30O5)] 1.6754784 -1.2659359 0.725958 @ 0.000052663 0.000001375 0.000062436 0.000012035 0.000020500 -0.000071752 0.000007448 -0.000032938 0.000000027 -0.000046958 0.000044080 0.000039937 -0.000037215 0.000008320 -0.000017573 -0.000018152 0.000030782 0.000045774 0.000005398 -0.000009357 0.000004364 0.000001600 0.000017382 0.000002154 -0.000004889 -0.000018547 0.000007711 -0.000060907 -0.000045431 -0.000073020 -0.000000947 -0.000002623 -0.000003205 0.000005708 0.000019555 -0.000041331 0.000015736 0.000024231 0.000033172 0.000011829 -0.000011511 -0.000000566 -0.000025946 0.000023230 -0.000005990 -0.000017616 -0.000015677 -0.000001361 0.000009895 -0.000017236 -0.000000278 0.000012835 -0.000018780 0.000013941 -0.000011105 -0.000004364 -0.000006359 -0.000005868 0.000010312 0.000000854 -0.000056114 0.000017083 0.000047040 0.000045272 0.000012133 -0.000051690 0.000012734 0.000000372 -0.000029403 -0.000035132 0.000033222 -0.000017274 0.000065137 -0.000006615 0.000040834 -0.000016030 0.000017803 -0.000012902 0.000003532 -0.000006773 -0.000002670 0.000008090 -0.000003487 -0.000004081 0.000000214 -0.000008620 0.000005453 -0.000001848 0.000003183 0.000004674 0.000001050 -0.000012334 0.000000161 -0.000002973 -0.000007927 0.000012569 -0.000006710 0.000009584 0.000004302 -0.000000889 -0.000002440 -0.000008749 0.000004057 -0.000009542 0.000001648 -0.000007278 0.000000462 0.000001957 -0.000012014 0.000006672 -0.000004672 0.000003923 0.000005790 0.000006642 -0.000000284 -0.000000657 0.000000137 -0.000005195 -0.000003424 -0.000004036 -0.000014034 0.000007467 -0.000004949 0.000004875 0.000008651 0.000001044 0.000005638 0.000018385 0.000005759 0.000002133 0.000000390 0.000009244 -0.000005761 -0.000003256 -0.000003941 0.000007891 0.000002543 -0.000004579 0.000007308 -0.000008315 -0.000003235 0.000024145 -0.000002289 -0.000013733 -0.000009187 -0.000006991 -0.000006453 0.000005074 -0.000000498 0.000013510 -0.000003272 0.000004384 0.000008230 0.000017866 -0.000017333 0.000020120 0.000004272 0.000006360 0.000004300 -0.000024090 -0.000028875 0.000006165 0.000023262 0.000003099 -0.000000748 0.000048797 -0.000051510 -0.000009609 332.22169999999977 AuxInfo=1/0/N:21,17,19,16,23,14,20,15,24,11,26,18,25,8,7,13,22,9,12,6,10,4,5,2,3,1/CRV:9.3,12.3,13.3,17.3,23.1,25.1/rA:56OOO1OO1CCCCCCCCCCCCC3CCCC3CC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s8;s1s6;s6;s9;s2s9s11;s7;s10s14;s8;s6;s12;s16s18;s12;s12;s3s10;s20;s18;s5s23s24;s4s22;s7;s8;s9;s11;s11;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s19;s19;s20;s20;s21;s21;s21;s1;s23;s23;s2;s24;s26;s26;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2102 CBGUSER 000005754 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 162 C1[X(C21H30O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 332.22169999999977 0 1 AuxInfo=1/0/N:21,17,19,16,23,14,20,15,24,11,26,18,25,8,7,13,22,9,12,6,10,4,5,2,3,1/CRV:9.3,12.3,13.3,17.3,23.1,25.1/rA:56OOO1OO1CCCCCCCCCCCCC3CCCC3CC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s8;s1s6;s6;s9;s2s9s11;s7;s10s14;s8;s6;s12;s16s18;s12;s12;s3s10;s20;s18;s5s23s24;s4s22;s7;s8;s9;s11;s11;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s19;s19;s20;s20;s21;s21;s21;s1;s23;s23;s2;s24;s26;s26;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26559.inp" -scrdir="/scratch/" chk=000005754-Freq.chk nprocshared=8 mem=21GB #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 000005754 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 16 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 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 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000126 0.000032 0.016601 0.004483 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.925672e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2567.5848484131 320 744 320 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 56 56 56 1.00e+00 60 F C21H30O5 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 0 332.22169999999977 AuxInfo=1/0/N:21,17,19,16,23,14,20,15,24,11,26,18,25,8,7,13,22,9,12,6,10,4,5,2,3,1/CRV:9.3,12.3,13.3,17.3,23.1,25.1/rA:56OOO1OO1CCCCCCCCCCCCC3CCCC3CC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s8;s1s6;s6;s9;s2s9s11;s7;s10s14;s8;s6;s12;s16s18;s12;s12;s3s10;s20;s18;s5s23s24;s4s22;s7;s8;s9;s11;s11;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s19;s19;s20;s20;s21;s21;s21;s1;s23;s23;s2;s24;s26;s26;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5271766 0.1003938 0.0941111 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= 23436 NPrTT= 118006 LenC2= 20128 LenP2D= 62794. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 6.15D-04 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 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= 299 301 302 302 302 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -1192.20723345118 -1191.63753983567 0.569693615510 -1189.74658459479 1.890955240881 -1192.59204490846 -2.845460313674 -1192.75143776413 -0.159392855671 -1192.77572988597 -0.024292121831 -1192.78319034696 -0.007460460991 -1192.78360854311 -0.000418196150 -1192.78368744971 -0.000078906598 -1192.78369257299 -0.000005123286 -1192.78406557695 -0.000373003961 -1192.78406457156 0.000001005394 -1192.78406641162 -0.000001840057 -1192.78406713482 -0.000000723206 -1192.78406727125 -0.000000136429 -1192.78406728200 -0.000000010748 -1192.78406728217 -0.000000000168 -1192.78406728238 -0.000000000210 -1192.78406728246 -0.000000000081 -1192.78406728 19 1.186879330558e+03 -7.917425729090e+03 2.970177482836e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1335819278. IVT= 330878 IEndB= 330878 NGot= 2818572288 MDV= 1499290931 LenX= 1499290931 LenY= 1499188090 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 51360 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 56. Will process 57 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571404 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1335504736. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 51360 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 171 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 168 vectors produced by pass 0 Test12= 2.18D-14 1.00D-09 XBig12= 3.92D+02 1.18D+01. AX will form 168 AO Fock derivatives at one time. 168 vectors produced by pass 1 Test12= 2.18D-14 1.00D-09 XBig12= 1.65D+02 3.28D+00. 168 vectors produced by pass 2 Test12= 2.18D-14 1.00D-09 XBig12= 2.88D-01 4.37D-02. 168 vectors produced by pass 3 Test12= 2.18D-14 1.00D-09 XBig12= 1.13D-04 6.82D-04. 88 vectors produced by pass 4 Test12= 2.18D-14 1.00D-09 XBig12= 1.09D-08 5.96D-06. 5 vectors produced by pass 5 Test12= 2.18D-14 1.00D-09 XBig12= 1.42D-12 1.90D-07. 1 vectors produced by pass 6 Test12= 2.18D-14 1.00D-09 XBig12= 1.37D-15 2.18D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 766 with 171 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 235.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 306.694 -5.116 216.670 -18.014 -1.519 182.442 461.784 -13.280 385.982 -61.163 -10.726 364.897 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7672.800S 2017-04-14T01:59:09.000+02:00 -18.79465 -18.79367 -18.76516 -18.76320 -18.73491 -10.01547 -9.98965 -9.97073 -9.96974 -9.95740 -9.93058 -9.92858 -9.92679 -9.92652 -9.91496 -9.91304 -9.90999 -9.90802 -9.90797 -9.90507 -9.89920 -9.89856 -9.89765 -9.89532 -9.88589 -9.87860 -0.99423 -0.95872 -0.93406 -0.93027 -0.92646 -0.80125 -0.78387 -0.73817 -0.72440 -0.70426 -0.69838 -0.67784 -0.66649 -0.65324 -0.63408 -0.62295 -0.60394 -0.57823 -0.56983 -0.55436 -0.54572 -0.51945 -0.51202 -0.49653 -0.48904 -0.47766 -0.46592 -0.44816 -0.44231 -0.44172 -0.43917 -0.43031 -0.42321 -0.42162 -0.41582 -0.40831 -0.39796 -0.39072 -0.38521 -0.37713 -0.37408 -0.36547 -0.36049 -0.35822 -0.35644 -0.35245 -0.34996 -0.34485 -0.34236 -0.33587 -0.32849 -0.32425 -0.32255 -0.31857 -0.31742 -0.31002 -0.30689 -0.30159 -0.29658 -0.29273 -0.28762 -0.28327 -0.28206 -0.27417 -0.26921 -0.26150 -0.25151 -0.23015 -0.22740 -0.22391 -0.21936 -0.18217 -0.09983 -0.08125 0.00745 0.02066 0.03172 0.04030 0.05602 0.06544 0.06872 0.07393 0.08080 0.08336 0.08711 0.09577 0.09689 0.10364 0.10798 0.11416 0.11870 0.12119 0.12168 0.12498 0.13178 0.13293 0.13592 0.13779 0.14182 0.14591 0.14679 0.15196 0.15610 0.15944 0.16475 0.16840 0.17269 0.17474 0.17571 0.18048 0.18730 0.19072 0.19588 0.19808 0.19854 0.20364 0.20827 0.21244 0.21810 0.22142 0.22543 0.22758 0.23366 0.23668 0.24038 0.24394 0.25493 0.25975 0.26846 0.26909 0.27766 0.28176 0.28607 0.29440 0.29974 0.30534 0.30793 0.30960 0.31594 0.32081 0.32869 0.33078 0.33864 0.34897 0.35275 0.35753 0.36113 0.37281 0.37717 0.38243 0.38821 0.38949 0.39422 0.40194 0.40562 0.40931 0.42409 0.42732 0.43434 0.43604 0.44347 0.44891 0.45588 0.46071 0.47235 0.47387 0.47885 0.48911 0.49699 0.50177 0.50835 0.51457 0.52089 0.52410 0.53192 0.54115 0.54902 0.55794 0.56638 0.57135 0.58011 0.58443 0.59047 0.60242 0.61726 0.62906 0.64545 0.65192 0.66076 0.66681 0.67261 0.67601 0.70085 0.70786 0.72081 0.73422 0.75246 0.76810 0.78445 0.80252 0.80659 0.82240 0.82772 0.83260 0.84877 0.85371 0.86327 0.87992 0.88406 0.89341 0.90680 0.91159 0.91916 0.92118 0.93262 0.94637 0.95241 0.95588 0.95770 0.96995 0.97929 0.98313 0.99920 1.00829 1.01683 1.02794 1.04084 1.04790 1.05999 1.07371 1.08808 1.09287 1.11433 1.11975 1.12980 1.13540 1.14635 1.15553 1.16616 1.16978 1.18558 1.19719 1.20835 1.22194 1.22940 1.23385 1.24420 1.26424 1.27568 1.28160 1.28379 1.31477 1.32879 1.34046 1.35744 1.37829 1.39088 1.43440 1.46549 1.48293 1.53154 1.60841 1.63250 1.64803 1.67616 1.71220 1.78906 1.82513 22.37012 22.43704 22.51538 22.54739 22.56920 22.58426 22.59574 22.60486 22.61197 22.63397 22.64715 22.65762 22.67486 22.67852 22.68980 22.70278 22.71770 22.74023 22.75972 22.76894 22.79510 41.48915 41.51473 41.53225 41.54398 41.57225 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 O 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 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 -0.449510 -0.465865 -0.232993 -0.443510 -0.238299 0.396561 -0.108804 -0.197215 -0.154757 0.113366 -0.654694 0.240157 -0.146662 -0.547720 -0.566051 -0.473979 -0.862312 0.536705 -0.637608 -0.499589 -0.795861 0.108810 -0.571993 -0.592174 0.178782 -0.354464 0.256837 0.257711 0.215498 0.256806 0.252279 0.220488 0.225218 0.247001 0.244949 0.213878 0.222351 0.213875 0.249803 0.273774 0.213693 0.227113 0.232737 0.211028 0.236226 0.209231 0.281930 0.215823 0.341644 0.243366 0.232826 0.346155 0.253328 0.227178 0.229929 0.367003 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 O O C C C C C C C C C C C C C C C C C C C C C -0.107866 -0.119710 -0.232993 -0.076507 -0.238299 0.396561 0.148033 0.060495 0.060742 0.113366 -0.145608 0.240157 0.073826 -0.075500 -0.107224 -0.037753 -0.125042 0.536705 -0.177758 -0.052335 -0.088877 0.108810 -0.095802 -0.338846 0.178782 0.102643 0.00000 -1.68446909e+00 1.27386247e+00 6.90271009e-01 3.06694339e+02 -5.11648761e+00 2.16670218e+02 -1.80138282e+01 -1.51944016e+00 1.82442027e+02 -15.6084 -7.7601 -3.5616 -0.0002 0.0004 0.0006 25.4750 44.8762 47.4960 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.3936 44.8492 47.4216 61.1185 71.5409 83.6735 117.2717 127.4177 148.8908 164.0455 171.9671 184.2345 200.2564 203.5701 206.9205 225.8851 230.7849 252.3993 253.2866 261.0096 267.0579 282.8616 300.6685 308.1821 320.7253 335.1145 351.9143 362.3510 373.2853 374.7111 388.6444 411.8312 418.8000 427.0911 446.3210 468.9444 490.4526 508.5605 520.0274 528.1922 558.2505 561.4553 580.1859 617.1724 638.3747 657.1893 689.9218 731.8627 751.2326 755.6490 772.5031 775.3363 792.2915 824.5981 844.7020 849.2128 870.9012 882.9641 901.5946 911.3934 919.3339 929.6263 943.2039 951.2076 958.4137 971.9388 985.0565 985.2589 1016.7472 1023.7674 1028.9902 1030.7160 1033.9368 1044.0335 1049.5675 1066.1251 1080.5914 1094.0008 1113.6386 1116.0747 1123.5893 1124.5629 1134.5439 1156.0094 1175.2836 1176.3216 1186.0389 1187.0669 1192.7756 1199.0277 1210.9549 1217.2608 1226.9621 1241.1315 1246.9339 1254.3692 1268.9879 1272.2227 1278.3986 1283.1984 1290.1574 1299.4413 1300.0215 1311.3997 1321.9726 1326.6325 1333.1640 1339.0037 1343.1805 1346.2753 1351.9043 1359.2951 1371.9662 1381.3667 1381.8300 1393.6864 1395.1363 1441.2292 1443.3511 1457.0340 1458.8692 1465.9951 1466.5070 1467.9932 1472.1750 1475.4623 1485.6202 1497.1113 1504.8957 1584.4238 1605.0483 1624.1070 2916.2532 2948.2292 2953.8105 2954.6798 2958.0777 2960.9885 2968.6577 2982.6117 2984.5979 2985.8762 2989.8927 2990.7179 2992.5490 2994.6696 3003.8872 3029.4414 3038.2480 3044.7259 3045.4154 3048.1709 3062.8219 3069.5757 3073.8941 3082.1504 3106.9724 3115.7793 3122.8656 3411.4521 3552.9379 3554.3115 6.3636 4.2232 4.4653 4.5449 5.2677 4.0571 2.0738 3.3847 4.7276 3.1162 2.4182 2.7960 1.8610 2.6366 2.3056 2.4620 1.6121 2.8053 1.9208 2.8290 3.5351 2.4910 2.6887 3.6047 2.8272 1.2667 4.1983 2.6194 3.1708 3.0303 2.5825 2.5364 1.4682 3.6212 2.9068 2.9562 2.9685 3.4684 3.3240 2.5454 2.8931 2.7810 3.1370 3.9585 3.3074 4.2261 3.2964 4.1231 4.1235 3.4985 2.1922 2.2018 2.4225 2.3096 2.7424 2.5089 2.4311 1.4780 2.8240 1.9575 2.0305 1.8174 2.3764 2.0679 2.3575 2.3228 2.5889 2.3510 2.0722 2.1334 2.6858 2.0533 2.2659 2.5775 2.3054 2.3594 2.3364 1.6899 1.8988 2.7439 1.8853 1.5129 1.6684 2.2367 1.6193 1.5586 1.1623 1.8455 1.6572 1.8867 1.3570 1.8128 1.3361 1.6626 1.5234 1.5417 1.6391 1.5045 1.9752 1.3546 1.4461 1.5631 1.5220 1.5609 1.4142 1.4679 1.3686 1.4835 1.9057 1.4663 1.3935 1.3549 1.4663 1.4690 1.3440 1.2270 1.2017 1.0723 1.0788 1.0790 1.0712 1.0836 1.0875 1.0851 1.0646 1.0703 1.0859 1.0548 1.0589 9.9827 8.6410 7.7938 1.0803 1.0806 1.0570 1.0809 1.0669 1.0607 1.0658 1.0632 1.0654 1.0629 1.1013 1.0429 1.0465 1.0698 1.0645 1.0967 1.0975 1.0973 1.0972 1.0975 1.0962 1.1026 1.0979 1.0971 1.0989 1.0911 1.0976 1.0641 1.0658 1.0666 0.0024 0.0050 0.0059 0.0100 0.0159 0.0167 0.0168 0.0324 0.0617 0.0494 0.0421 0.0559 0.0440 0.0644 0.0582 0.0740 0.0506 0.1053 0.0726 0.1136 0.1485 0.1174 0.1432 0.2017 0.1713 0.0838 0.3063 0.2026 0.2603 0.2507 0.2298 0.2535 0.1517 0.3892 0.3412 0.3830 0.4207 0.5285 0.5296 0.4184 0.5312 0.5165 0.6222 0.8884 0.7941 1.0754 0.9245 1.3012 1.3711 1.1770 0.7708 0.7799 0.8959 0.9253 1.1529 1.0660 1.0864 0.6789 1.3525 0.9580 1.0111 0.9254 1.2456 1.1024 1.2759 1.2928 1.4801 1.3447 1.2621 1.3174 1.6755 1.2852 1.4272 1.6553 1.4963 1.5800 1.6074 1.1916 1.3874 2.0137 1.4023 1.1273 1.2653 1.7610 1.3179 1.2707 0.9633 1.5322 1.3891 1.5981 1.1724 1.5826 1.1851 1.5089 1.3956 1.4293 1.5552 1.4347 1.9019 1.3141 1.4182 1.5550 1.5155 1.5816 1.4561 1.5221 1.4331 1.5671 2.0257 1.5658 1.5005 1.4749 1.6262 1.6516 1.5120 1.4042 1.3781 1.3123 1.3242 1.3497 1.3432 1.3720 1.3780 1.3778 1.3594 1.3728 1.4120 1.3929 1.4129 14.7653 13.1156 12.1124 5.4129 5.5338 5.4338 5.5597 5.5001 5.4792 5.5343 5.5725 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