Gaussian 09 GINC-KIMIK2019 CBGUSER 000197073 EM64L-G09RevD.01 30-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 350.26169999999973 0 1 AuxInfo=1/0/N:27,25,22,28,23,26,19,11,10,15,13,14,21,18,16,8,17,24,7,12,20,9,5,6,4,2,3,1/CRV:5.3,6.3,13.3,14.3,15.3,17.3,18.3,20.3,21.3,26.1/rA:57OO1ONCCCCCCCC3CCCC3C3C3CC3C3CC3C3CC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s4s5;s5;s1s6;s6;s5;s6;s7;s8;s4s10;s12s13;s2s9s14;s8;s11;s1s12;s18s19;s4;s16;s3s20;s18;s23s24;s21;s3;s7;s8;s9;s10;s10;s11;s11;s13;s13;s14;s14;s15;s15;s19;s19;s22;s22;s22;s23;s25;s25;s25;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23639.inp" -scrdir="/scratch/" chk=000197073.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000197073 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 16 16 16 14 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 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 3 4 4 4 5 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 16 18 18 19 19 19 20 21 22 22 22 23 23 24 25 25 25 26 27 27 27 28 28 28 9 20 17 24 28 7 15 22 6 7 8 11 9 10 12 13 29 14 18 30 17 31 15 32 33 19 34 35 16 20 16 36 37 17 38 39 40 41 23 21 25 21 42 43 24 27 44 45 46 26 47 26 48 49 50 51 52 53 54 55 56 57 1.4909 1.4167 1.2023 1.3748 1.4537 1.4959 1.4992 1.4919 1.5398 1.5728 1.5603 1.5448 1.5512 1.5496 1.4901 1.578 1.1197 1.5647 1.5131 1.1245 1.5178 1.1209 1.5358 1.1071 1.1089 1.5313 1.1065 1.1099 1.3804 1.4068 1.5064 1.109 1.1086 1.5344 1.1102 1.1109 1.1123 1.1118 1.4117 1.3468 1.4988 1.5046 1.1107 1.11 1.3959 1.4984 1.1024 1.1008 1.1019 1.3969 1.0873 1.4208 1.0997 1.0983 1.0967 1.0906 1.0962 1.0992 1.0992 1.0945 1.0948 1.0961 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 9 24 7 7 15 6 6 6 7 7 8 5 5 5 9 9 10 4 4 4 5 5 13 5 5 5 14 14 18 1 1 1 6 6 17 6 6 6 15 15 32 5 5 5 19 19 34 6 6 16 7 7 7 16 16 36 8 8 8 17 17 38 4 4 4 10 10 40 12 12 13 2 2 9 8 8 21 11 11 11 21 21 42 1 1 12 18 18 19 4 4 4 44 44 45 16 16 26 3 3 20 18 18 18 48 48 49 23 23 24 21 21 21 52 52 53 3 3 3 55 55 56 1 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 20 28 15 22 22 7 8 11 8 11 11 9 10 12 10 12 12 5 13 29 13 29 29 14 18 30 18 30 30 6 17 31 17 31 31 15 32 33 32 33 33 19 34 35 34 35 35 16 20 20 16 36 37 36 37 37 17 38 39 38 39 39 10 40 41 40 41 41 13 23 23 9 14 14 21 25 25 21 42 43 42 43 43 12 24 24 19 27 27 44 45 46 45 46 46 26 47 47 20 26 26 48 49 50 49 50 50 24 51 51 52 53 54 53 54 54 55 56 57 56 57 57 103.1229 115.3792 112.6974 112.0799 110.7476 103.2517 105.0218 113.4361 117.5013 109.2624 108.4021 111.6019 111.6071 112.0969 113.0265 99.404 108.4981 107.8792 113.9401 106.7656 112.4694 108.1496 107.3474 112.9094 112.6983 107.2098 108.2978 107.8561 107.6314 104.4273 123.859 102.7947 105.1828 112.9096 107.832 111.0882 111.079 109.387 109.4999 109.8515 105.7976 111.9364 110.902 109.4155 109.9777 109.2074 105.1675 125.2192 108.3173 126.3935 116.4416 108.0599 108.4448 108.3466 109.5469 105.4402 119.5072 107.8115 108.7139 107.8659 107.2301 104.7681 109.9201 112.808 107.7559 109.864 109.4465 106.9405 117.286 115.0896 127.5342 127.785 123.032 109.142 122.9816 115.2249 121.7904 113.546 110.0574 109.0546 108.6118 109.7499 105.5116 111.7117 130.5457 117.6636 122.8471 122.2873 114.8563 108.8374 114.9428 109.1475 108.2535 106.8847 108.478 120.5278 120.0935 119.378 127.5705 114.851 117.5782 110.8675 111.4696 112.9529 107.3721 106.6883 107.1901 122.5447 120.1924 117.2509 112.9767 110.9687 111.361 107.1288 106.9707 107.1311 109.8684 102.1346 110.2595 111.9227 110.5682 111.7933 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 20 9 9 28 28 24 24 24 15 15 15 22 22 22 7 7 7 22 22 22 7 7 7 15 15 15 7 7 7 8 8 8 11 11 11 6 6 6 8 8 8 11 11 11 6 6 6 7 7 7 11 11 11 6 6 6 7 7 7 8 8 8 5 5 5 10 10 10 12 12 12 5 5 5 9 9 9 12 12 12 5 5 9 9 10 10 4 4 4 5 5 5 29 29 29 5 5 5 18 18 18 30 30 30 5 5 14 14 30 30 1 1 6 6 31 31 6 6 6 32 32 32 33 33 33 5 5 5 34 34 34 35 35 35 6 6 20 20 6 6 16 16 7 7 36 36 37 37 8 8 38 38 39 39 12 12 13 13 8 8 25 25 8 8 8 21 21 21 11 11 42 42 43 43 1 1 12 12 18 18 18 19 19 19 16 16 47 47 3 3 20 20 1 1 1 1 1 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 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 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 21 21 21 21 21 21 23 23 23 23 24 24 24 24 9 9 9 20 20 24 24 28 28 28 7 7 7 7 7 7 15 15 15 15 15 15 22 22 22 22 22 22 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 17 17 17 17 17 17 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 19 19 16 16 16 16 20 20 20 20 16 16 16 16 16 16 17 17 17 17 17 17 23 23 23 23 21 21 21 21 25 25 25 25 25 25 21 21 21 21 21 21 24 24 24 24 27 27 27 27 27 27 26 26 26 26 26 26 26 26 6 17 31 12 24 20 26 55 56 57 5 13 29 5 13 29 10 40 41 10 40 41 44 45 46 44 45 46 9 10 12 9 10 12 9 10 12 4 13 29 4 13 29 4 13 29 14 18 30 14 18 30 14 18 30 19 34 35 19 34 35 19 34 35 1 17 31 1 17 31 1 17 31 15 32 33 15 32 33 15 32 33 16 20 16 20 16 20 16 36 37 16 36 37 16 36 37 17 38 39 17 38 39 17 38 39 21 25 21 25 21 25 2 14 2 14 2 14 4 40 41 4 40 41 4 40 41 21 42 43 21 42 43 21 42 43 13 23 13 23 1 24 1 24 12 23 12 23 12 23 2 9 2 9 2 9 26 47 26 47 19 27 19 27 48 49 50 48 49 50 18 27 18 27 18 27 3 26 3 26 52 53 54 52 53 54 24 51 24 51 23 51 23 51 32.935 152.8202 -85.1391 -17.8381 158.7926 -2.3955 177.8427 -63.9453 177.1236 58.1669 -65.7583 59.8757 178.2003 168.5062 -65.8598 52.4649 56.0405 -66.9475 175.2411 -177.5073 59.5047 -58.3067 -173.7149 64.7069 -57.3998 59.4907 -62.0875 175.8058 169.4706 -62.9882 58.9571 -66.861 60.6802 -177.3746 51.3403 178.8815 -59.1733 66.0485 -60.4512 -178.8191 -48.963 -175.4627 66.1694 -172.9451 60.5552 -57.8126 45.7906 168.8988 -72.8548 159.8247 -77.0671 41.1794 -75.7615 47.3467 165.5932 -176.2909 60.4742 -55.0927 69.1179 -54.117 -169.6839 -60.0635 176.7016 61.1347 -153.4062 74.8413 -42.4916 79.8214 -51.9311 -169.264 -35.0024 -166.755 75.9121 56.9951 -65.1499 178.4307 -176.2353 61.6198 -54.7997 -67.0025 170.8526 54.4332 -34.386 142.7286 -152.4199 24.6947 89.3187 -93.5667 -87.6546 150.2103 36.3852 35.5155 -86.6196 159.5553 154.3543 32.2192 -81.606 -38.7306 -162.241 84.7098 -164.25 72.2396 -40.8096 79.538 -43.9724 -157.0216 -19.0905 160.2844 106.5529 -74.0722 -137.0895 42.2854 5.3291 -176.9674 124.8644 -57.4322 -114.4046 63.2989 -49.8157 74.8873 -167.9762 73.242 -162.055 -44.9185 -170.979 -46.276 70.8605 42.6097 -79.3769 165.3262 166.3651 44.3786 -70.9183 -78.7087 159.3048 44.0079 4.5944 -178.5955 -172.0021 4.808 -5.2623 177.628 171.8092 -5.3005 -5.2651 178.3785 116.7194 -59.6369 -128.7372 54.9065 -137.8854 44.2795 -14.4014 167.7634 97.9552 -79.8799 -1.0696 179.2196 175.3549 -4.3559 0.5094 179.3448 -178.8253 0.0101 -116.6151 123.8278 3.0675 62.768 -56.7891 -177.5494 -12.2523 168.8327 110.5339 -68.3811 -134.5848 46.5002 5.6342 -174.6097 -177.9002 1.8559 -173.9007 65.7627 -53.4864 5.021 -115.3156 125.4354 -1.9121 179.3859 177.8008 -0.9012 -178.7387 -0.0007 1.4743 -179.7876 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 342 342 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 57 57 57 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= 25651 NPrTT= 129961 LenC2= 22894 LenP2D= 71737. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 338 RedAO= T EigKep= 2.99D-04 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 342 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00064 0.00102 0.00407 0.00477 0.00513 0.00554 0.00644 0.00732 0.00897 0.00988 0.01020 0.01184 0.01226 0.01366 0.01484 0.01554 0.01607 0.01751 0.01846 0.01915 0.01969 0.01991 0.02030 0.02066 0.02290 0.02759 0.03076 0.03118 0.03547 0.03667 0.03918 0.04188 0.04232 0.04435 0.04642 0.04715 0.04803 0.04941 0.05061 0.05260 0.05442 0.05480 0.05590 0.05720 0.05747 0.05990 0.06153 0.06415 0.06580 0.06759 0.06928 0.07029 0.07201 0.07242 0.07287 0.07304 0.07467 0.07591 0.08034 0.08188 0.08939 0.09304 0.09601 0.09649 0.09936 0.09993 0.10221 0.10570 0.10751 0.11095 0.11369 0.11772 0.12474 0.14110 0.14780 0.15473 0.15757 0.15856 0.15927 0.15959 0.15979 0.15996 0.15997 0.16005 0.16020 0.16029 0.16030 0.16170 0.16250 0.16459 0.17219 0.18181 0.18613 0.18897 0.20779 0.21992 0.22417 0.22785 0.23275 0.23813 0.24140 0.24558 0.24741 0.24946 0.25166 0.25376 0.25601 0.25668 0.26727 0.27066 0.27458 0.28053 0.28354 0.28938 0.29403 0.30370 0.30685 0.30984 0.31236 0.31359 0.31466 0.31504 0.31586 0.32123 0.32377 0.32381 0.32452 0.32520 0.32553 0.32591 0.32610 0.32684 0.32705 0.32725 0.32783 0.32882 0.32966 0.33152 0.33343 0.33443 0.33483 0.33532 0.33746 0.33845 0.33973 0.34018 0.34099 0.34142 0.34273 0.34340 0.34557 0.34743 0.34915 0.35206 0.37863 0.38204 0.39050 0.41268 0.43365 0.44715 0.45854 0.47067 0.51987 0.53991 0.93759 RFO step: Lambda=-1.43146688D-07. 1 2 3 0.00093599 0.00000147 0.00000000 0.00000142 0.00000019 0.00000019 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 2.85255 2.74165 2.36721 2.64286 2.78816 2.81240 2.80062 2.78240 2.91627 2.98577 2.95082 2.93727 2.91967 2.96406 2.82254 3.01612 2.08988 3.01823 2.89385 2.09148 2.86602 2.09565 2.90712 2.08670 2.08868 2.91540 2.08720 2.09272 2.63205 2.65547 2.89797 2.09709 2.09525 2.94778 2.08638 2.09812 2.11195 2.09139 2.69103 2.58598 2.88576 2.88111 2.10112 2.09758 2.66960 2.86995 2.08941 2.11465 2.08810 2.67263 2.07169 2.70409 2.09403 2.08761 2.08673 2.06957 2.09458 2.09624 2.08178 2.08554 2.07908 2.08647 1.78426 2.05687 1.98236 1.99932 1.97251 1.79925 1.85966 1.99101 2.02350 1.91400 1.87900 1.98616 1.94466 1.96469 1.92916 1.74056 1.88729 1.91311 1.99181 1.84346 1.94115 1.90356 1.86596 1.94183 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0.00010 -0.00056 0.00002 -0.00057 0.00001 0.00038 0.00019 0.00023 0.00004 -0.00281 -0.00315 -0.00297 -0.00340 -0.00374 -0.00356 0.00006 0.00001 -0.00008 -0.00014 -0.00023 -0.00018 -0.00006 -0.00001 2.85233 2.74193 2.36732 2.64280 2.78822 2.81246 2.80071 2.78244 2.91632 2.98570 2.95079 2.93732 2.91948 2.96407 2.82251 3.01612 2.08988 3.01849 2.89380 2.09146 2.86605 2.09571 2.90706 2.08670 2.08869 2.91534 2.08720 2.09270 2.63203 2.65541 2.89793 2.09707 2.09529 2.94760 2.08637 2.09813 2.11193 2.09137 2.69105 2.58607 2.88562 2.88108 2.10114 2.09755 2.66954 2.87001 2.08940 2.11461 2.08808 2.67264 2.07169 2.70409 2.09407 2.08759 2.08674 2.06958 2.09453 2.09620 2.08184 2.08556 2.07907 2.08648 1.78423 2.05667 1.98221 1.99915 1.97239 1.79923 1.85974 1.99107 2.02346 1.91386 1.87906 1.98619 1.94466 1.96472 1.92905 1.74063 1.88727 1.91297 1.99181 1.84330 1.94130 1.90360 1.86607 1.94182 1.98463 1.87499 1.91908 1.87706 1.86082 1.81806 2.15140 1.83917 1.84543 1.91578 1.88664 1.94040 1.93453 1.89957 1.90449 1.91760 1.86579 1.94095 1.94391 1.91451 1.93115 1.87500 1.85502 2.17615 1.89921 2.20763 2.01776 1.89004 1.88063 1.90112 1.92841 1.83700 2.07657 1.91897 1.87554 1.86361 1.85499 1.86307 1.92302 1.95471 1.88900 1.92090 1.91102 1.86366 2.04748 2.00459 2.22960 2.22995 2.15441 1.89880 2.13331 2.00891 2.14018 1.98091 1.93214 1.90597 1.90397 1.90409 1.83056 1.93655 2.27091 2.07552 2.13152 2.15622 1.99537 1.90860 1.99540 1.91513 1.87250 1.88518 1.88369 2.09805 2.10979 2.07534 2.23659 2.02105 2.02552 1.94252 1.96736 1.93786 1.87340 1.86295 1.87484 2.15413 2.09978 2.02907 1.92904 1.93734 1.97495 1.85555 1.87992 1.88199 1.93824 1.82881 1.93826 1.92750 1.90316 1.92733 0.59731 2.69184 -1.41927 -0.32565 2.79308 0.02826 -3.12257 -1.12409 3.07787 0.99684 -1.11877 1.07154 3.11605 2.86201 -1.23087 0.81364 0.95849 -1.18584 3.04756 -3.00933 1.12953 -0.92026 -2.95263 1.23101 -0.88782 1.02346 -1.07608 3.08827 3.01275 -1.07512 1.04851 -1.13210 1.06321 -3.09634 0.93883 3.13414 -1.02541 1.12226 -1.09676 3.13248 -0.90232 -3.12134 1.10790 -3.03404 1.03012 -1.02383 0.79208 2.97040 -1.25808 2.78235 -1.32252 0.73218 -1.35078 0.82754 2.88225 3.13691 0.97406 -1.07467 1.12934 -1.03351 -3.08224 -1.08638 3.03396 0.98523 -2.73212 1.26094 -0.77010 1.34752 -0.94260 -2.97364 -0.63628 -2.92641 1.32574 0.99795 -1.12358 3.11244 -3.05867 1.10299 -0.94418 -1.17003 2.99162 0.94446 -0.60218 2.55909 -2.71361 0.44767 1.55372 -1.56818 -1.49147 2.65372 0.67496 0.68381 -1.45418 2.85024 2.76037 0.62238 -1.35638 -0.72137 -2.87697 1.38484 -2.93604 1.19155 -0.82983 1.32754 -0.82807 -2.84944 -0.29156 2.80835 1.89889 -1.28438 -2.35444 0.74547 0.05096 -3.08327 2.13265 -1.00158 -2.09983 1.04913 -0.87042 1.29360 -2.94609 1.26856 -2.85061 -0.80712 -2.97430 -0.81028 1.23321 0.78924 -1.35860 2.91769 2.95932 0.81148 -1.19541 -1.30595 2.82940 0.82250 0.10590 -3.09025 -3.05887 0.02817 -0.08788 3.07368 3.07384 -0.04778 -0.15129 3.05291 1.98080 -1.09818 -2.29261 0.91160 -2.30788 0.82674 -0.12532 3.00930 1.85872 -1.28984 0.00946 -3.12850 3.08974 -0.04821 -0.03450 3.09269 -3.13128 -0.00409 -1.79918 2.37801 0.27350 1.30055 -0.80544 -2.90995 -0.21792 2.93685 1.94532 -1.18309 -2.34741 0.80735 0.04192 -3.09041 -3.12406 0.02680 -2.28856 1.94015 -0.17857 0.83964 -1.21483 2.94963 -0.02732 3.13663 3.11071 -0.00852 -3.12528 -0.00521 0.00823 3.12829 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000067 0.000011 0.005892 0.000936 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.249879e-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 1 1 2 3 3 4 4 4 5 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 16 18 18 19 19 19 20 21 22 22 22 23 23 24 25 25 25 26 27 27 27 28 28 28 9 20 17 24 28 7 15 22 6 7 8 11 9 10 12 13 29 14 18 30 17 31 15 32 33 19 34 35 16 20 16 36 37 17 38 39 40 41 23 21 25 21 42 43 24 27 44 45 46 26 47 26 48 49 50 51 52 53 54 55 56 57 1.5095 1.4508 1.2527 1.3985 1.4754 1.4883 1.482 1.4724 1.5432 1.58 1.5615 1.5543 1.545 1.5685 1.4936 1.5961 1.1059 1.5972 1.5314 1.1068 1.5166 1.109 1.5384 1.1042 1.1053 1.5428 1.1045 1.1074 1.3928 1.4052 1.5335 1.1097 1.1088 1.5599 1.1041 1.1103 1.1176 1.1067 1.424 1.3684 1.5271 1.5246 1.1119 1.11 1.4127 1.5187 1.1057 1.119 1.105 1.4143 1.0963 1.4309 1.1081 1.1047 1.1043 1.0952 1.1084 1.1093 1.1016 1.1036 1.1002 1.1041 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 24 7 7 15 6 6 6 7 7 8 5 5 5 9 9 10 4 4 4 5 5 13 5 5 5 14 14 18 1 1 1 6 6 17 6 6 6 15 15 32 5 5 5 19 19 34 6 6 16 7 7 7 16 16 36 8 8 8 17 17 38 4 4 4 10 10 40 12 12 13 2 2 9 8 8 21 11 11 11 21 21 42 1 1 12 18 18 19 4 4 4 44 44 45 16 16 26 3 3 20 18 18 18 48 48 49 23 23 24 21 21 21 52 52 53 3 3 3 55 55 56 1 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 20 28 15 22 22 7 8 11 8 11 11 9 10 12 10 12 12 5 13 29 13 29 29 14 18 30 18 30 30 6 17 31 17 31 31 15 32 33 32 33 33 19 34 35 34 35 35 16 20 20 16 36 37 36 37 37 17 38 39 38 39 39 10 40 41 40 41 41 13 23 23 9 14 14 21 25 25 21 42 43 42 43 43 12 24 24 19 27 27 44 45 46 45 46 46 26 47 47 20 26 26 48 49 50 49 50 50 24 51 51 52 53 54 53 54 54 55 56 57 56 57 57 102.2307 117.8501 113.581 114.5527 113.0164 103.0896 106.5504 114.0764 115.9382 109.6641 107.6585 113.7983 111.4209 112.5687 110.5328 99.7267 108.1335 109.6132 114.1223 105.6224 111.2199 109.0657 106.9117 111.2586 113.7048 107.4244 109.958 107.5605 106.6124 104.161 123.2654 105.3715 105.7309 109.7665 108.1119 111.179 110.842 108.8374 109.1135 109.8719 106.9015 111.2057 111.3774 109.6928 110.6465 107.4341 106.284 124.6829 108.8139 126.4919 115.6067 108.2864 107.7566 108.9229 110.4948 105.2541 118.9745 109.953 107.4683 106.7701 106.2804 106.7483 110.1841 111.9996 108.2359 110.0574 109.4898 106.7753 117.3111 114.8547 127.7469 127.7716 123.4389 108.7881 122.2275 115.106 122.6216 113.4984 110.7039 109.2025 109.0943 109.0914 104.8837 110.9617 130.1148 118.9115 122.1302 123.5435 114.3222 109.3616 114.3295 109.734 107.2807 108.0089 107.9231 120.2079 120.8821 118.9098 128.1536 115.7872 116.0571 111.3067 112.7158 111.0258 107.3384 106.7385 107.4231 123.4238 120.3086 116.2561 110.5212 111.0002 113.1595 106.3026 107.7195 107.8372 111.0589 104.7828 111.056 110.4351 109.0395 110.4262 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 20 20 9 9 28 28 24 24 24 15 15 15 22 22 22 7 7 7 22 22 22 7 7 7 15 15 15 7 7 7 8 8 8 11 11 11 6 6 6 8 8 8 11 11 11 6 6 6 7 7 7 11 11 11 6 6 6 7 7 7 8 8 8 5 5 5 10 10 10 12 12 12 5 5 5 9 9 9 12 12 12 5 5 9 9 10 10 4 4 4 5 5 5 29 29 29 5 5 5 18 18 18 30 30 30 5 5 14 14 30 30 1 1 6 6 31 31 6 6 6 32 32 32 33 33 33 5 5 5 34 34 34 35 35 35 6 6 20 20 6 6 16 16 7 7 36 36 37 37 8 8 38 38 39 39 12 12 13 13 8 8 25 25 8 8 8 21 21 21 11 11 42 42 43 43 1 1 12 12 18 18 18 19 19 19 16 16 47 47 3 3 20 1 1 1 1 1 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 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 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 21 21 21 21 21 21 23 23 23 23 24 24 24 9 9 9 20 20 24 24 28 28 28 7 7 7 7 7 7 15 15 15 15 15 15 22 22 22 22 22 22 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 17 17 17 17 17 17 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 19 19 16 16 16 16 20 20 20 20 16 16 16 16 16 16 17 17 17 17 17 17 23 23 23 23 21 21 21 21 25 25 25 25 25 25 21 21 21 21 21 21 24 24 24 24 27 27 27 27 27 27 26 26 26 26 26 26 26 6 17 31 12 24 20 26 55 56 57 5 13 29 5 13 29 10 40 41 10 40 41 44 45 46 44 45 46 9 10 12 9 10 12 9 10 12 4 13 29 4 13 29 4 13 29 14 18 30 14 18 30 14 18 30 19 34 35 19 34 35 19 34 35 1 17 31 1 17 31 1 17 31 15 32 33 15 32 33 15 32 33 16 20 16 20 16 20 16 36 37 16 36 37 16 36 37 17 38 39 17 38 39 17 38 39 21 25 21 25 21 25 2 14 2 14 2 14 4 40 41 4 40 41 4 40 41 21 42 43 21 42 43 21 42 43 13 23 13 23 1 24 1 24 12 23 12 23 12 23 2 9 2 9 2 9 26 47 26 47 19 27 19 27 48 49 50 48 49 50 18 27 18 27 18 27 3 26 3 26 52 53 54 52 53 54 24 51 24 51 23 51 23 34.2224 154.2183 -81.3144 -18.6483 160.0504 1.5807 -178.9598 -64.3936 176.3609 57.1276 -64.08 61.4109 178.5512 163.9735 -70.5356 46.6047 54.8973 -67.9648 174.5925 -172.4125 64.7254 -52.7173 -169.1708 70.5356 -50.8636 58.6134 -61.6802 176.9206 172.6127 -61.5983 60.0771 -64.8685 60.9205 -177.4041 53.7772 179.5662 -58.7584 64.2897 -62.8509 179.4803 -51.7067 -178.8473 63.4839 -173.8491 59.0103 -58.6585 45.3966 170.2041 -72.0819 159.4302 -75.7622 41.9517 -77.3711 47.4365 165.1505 179.731 55.8114 -61.5706 64.7013 -59.2183 -176.6003 -62.2558 173.8246 56.4426 -156.5415 72.2507 -44.1351 77.2012 -54.0066 -170.3924 -36.4641 -167.6719 75.9423 57.1805 -64.37 178.3353 -175.2442 63.2053 -54.0894 -67.0344 171.4151 54.1205 -34.5158 146.6373 -155.4864 25.6667 89.0083 -89.8386 -85.4279 152.0844 38.7076 39.2109 -83.2768 163.3464 158.1777 35.69 -77.6868 -41.351 -164.8485 79.3256 -168.2366 68.2658 -47.5601 76.0449 -47.4527 -163.2786 -16.7136 160.9108 108.7884 -73.5871 -134.896 42.7284 2.9218 -176.6524 122.1807 -57.3935 -120.3164 60.1093 -49.863 74.1303 -168.7953 72.6911 -163.3156 -46.2411 -170.4095 -46.4162 70.6583 45.2067 -77.8627 167.1509 169.5405 46.4711 -68.5153 -74.8394 162.0911 47.1048 6.1035 -177.0282 -175.2543 1.614 -5.0537 176.0832 176.1258 -2.7373 -8.7133 174.881 113.4358 -62.97 -131.4094 52.1849 -132.2098 47.3869 -7.1617 172.435 106.5133 -73.89 0.5435 -179.2565 177.024 -2.776 -1.9933 177.2177 -179.4392 -0.2282 -103.3122 136.0205 15.4451 74.3018 -46.3654 -166.9409 -12.4584 168.2632 111.491 -67.7873 -134.4645 46.2572 2.38 -177.0783 -179.0082 1.5335 -130.9639 111.3428 -10.0613 48.3029 -69.3905 169.2054 -1.5689 179.7155 178.2351 -0.4805 -179.052 -0.2884 0.4749 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 350.26169999999973 AuxInfo=1/0/N:27,25,22,28,23,26,19,11,10,15,13,14,21,18,16,8,17,24,7,12,20,9,5,6,4,2,3,1/CRV:5.3,6.3,13.3,14.3,15.3,17.3,18.3,20.3,21.3,26.1/rA:57OO1ONCCCCCCCC3CCCC3C3C3CC3C3CC3C3CC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s4s5;s5;s1s6;s6;s5;s6;s7;s8;s4s10;s12s13;s2s9s14;s8;s11;s1s12;s18s19;s4;s16;s3s20;s18;s23s24;s21;s3;s7;s8;s9;s10;s10;s11;s11;s13;s13;s14;s14;s15;s15;s19;s19;s22;s22;s22;s23;s25;s25;s25;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3019322 0.1518132 0.1323511 -9.96125 -9.95845 -9.95123 -9.93464 -9.93033 -9.92159 -9.92042 -9.91616 -9.91177 -9.90647 -9.90629 -9.90363 -9.90327 -9.89870 -9.89780 -9.89668 -9.89657 -9.89580 -9.89462 -9.89451 -9.89268 -9.88473 -9.88352 -0.99083 -0.98009 -0.96774 -0.84858 -0.79801 -0.78092 -0.75491 -0.72326 -0.71104 -0.70106 -0.68845 -0.67234 -0.66419 -0.65324 -0.63785 -0.62006 -0.60273 -0.59920 -0.58758 -0.56233 -0.54957 -0.54097 -0.53907 -0.52365 -0.48724 -0.47512 -0.46439 -0.45823 -0.44892 -0.43814 -0.43712 -0.42858 -0.41674 -0.41217 -0.40757 -0.40486 -0.40356 -0.40028 -0.39589 -0.38621 -0.38068 -0.37957 -0.37296 -0.36935 -0.36589 -0.36254 -0.35985 -0.35457 -0.35023 -0.34823 -0.34249 -0.33894 -0.33813 -0.33092 -0.32703 -0.32349 -0.31717 -0.31401 -0.31148 -0.30658 -0.30291 -0.29666 -0.29126 -0.28540 -0.27189 -0.26958 -0.26050 -0.25930 -0.24813 -0.20720 -0.19832 -0.18951 -0.17397 -0.16718 -0.05704 -0.02867 -0.01657 -0.00335 0.02669 0.05754 0.05971 0.06632 0.07866 0.08372 0.09163 0.09449 0.09920 0.10007 0.10690 0.10898 0.11484 0.11630 0.11851 0.12223 0.12866 0.13011 0.13213 0.13369 0.13922 0.14054 0.14427 0.15061 0.15242 0.15394 0.15761 0.16482 0.16862 0.17367 0.17787 0.17864 0.18441 0.18829 0.18867 0.19063 0.19428 0.19637 0.20309 0.20439 0.20525 0.20840 0.21034 0.21440 0.22166 0.22302 0.23051 0.23203 0.23815 0.24363 0.24602 0.24868 0.25612 0.25790 0.26069 0.26906 0.27553 0.28013 0.28404 0.29067 0.29166 0.30135 0.30522 0.30913 0.31020 0.31695 0.31987 0.32431 0.32819 0.33422 0.33852 0.34155 0.34661 0.35472 0.35870 0.36220 0.36720 0.37501 0.37536 0.37963 0.38129 0.38720 0.39422 0.39865 0.40346 0.40716 0.41295 0.41835 0.42288 0.43252 0.43722 0.44064 0.45123 0.46013 0.46508 0.47451 0.48029 0.48641 0.49496 0.49636 0.50272 0.50987 0.51589 0.51879 0.53388 0.53507 0.54637 0.55196 0.56062 0.56546 0.57265 0.57434 0.58192 0.58851 0.59641 0.59936 0.61417 0.62039 0.62769 0.64098 0.64964 0.65787 0.66364 0.67967 0.69402 0.70070 0.71531 0.72729 0.75833 0.77041 0.77119 0.78457 0.80535 0.81357 0.81514 0.83031 0.83185 0.84447 0.86569 0.87169 0.87947 0.89254 0.90419 0.91302 0.91871 0.93490 0.93997 0.94639 0.96306 0.97448 0.98528 0.99031 0.99438 0.99624 1.00403 1.02568 1.03037 1.04153 1.05168 1.05677 1.07335 1.08474 1.08732 1.08979 1.10274 1.10836 1.11389 1.11649 1.12103 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0.05357 0.10239 -0.11445 -0.05640 0.03387 -0.38855 0.45968 -0.01330 -0.82467 0.49424 0.18537 0.24742 0.22438 0.28382 0.13037 0.12089 -0.19970 -0.11548 -0.22072 0.20044 0.03094 0.18253 -0.00065 -0.01770 -0.08706 0.00643 0.29801 -0.16711 -0.31509 0.58660 1.02779 0.41511 -0.59556 -0.84334 -0.02591 0.37036 -0.20136 0.66055 -0.04409 -0.19187 0.28510 -0.23017 0.20995 -0.24799 0.05231 0.09590 0.02244 0.14306 -0.11207 -0.04392 0.11496 -0.08036 0.03529 -0.00077 -0.06497 0.05214 0.06431 -0.00775 -0.08216 -0.08151 -0.05237 0.14230 0.05732 -0.00393 0.06902 -0.09816 0.12158 -0.13490 -0.04588 -0.14046 -0.13688 0.05504 -0.14893 -0.08053 0.13450 -0.14570 -0.08774 -0.16001 -0.03645 0.17054 -0.04470 -0.09263 0.07182 -0.05545 0.02606 -0.00250 -0.13015 -0.19248 0.12691 0.05036 0.00211 0.05276 0.03686 -0.04144 -0.15968 -0.10004 -0.10993 -0.04861 -0.01963 0.06882 -0.21344 0.05290 0.11282 -0.24093 0.06911 0.03586 -0.11719 0.11239 -0.07549 -0.04356 0.03420 0.09409 0.22809 -0.09101 -0.09904 -0.00461 -0.07104 -0.00509 0.03659 0.02369 -0.03875 -0.13682 0.14851 -0.01028 0.03635 -0.32039 0.09260 0.22710 0.64443 0.42845 0.01419 -0.31582 0.16723 -0.66672 -0.22106 0.39635 0.42363 0.09550 -0.08155 -0.71110 -0.25343 0.56590 0.17733 0.16499 -0.01041 -0.23317 0.13859 0.14972 -0.19353 0.03516 0.18175 -0.00496 0.02569 0.17072 0.08893 -0.48358 -0.32408 0.01139 0.04405 0.05836 0.48558 0.58450 -1.54251 -0.74655 -0.87236 -0.80236 0.06920 -0.32697 -0.02396 -0.14595 0.06732 0.12277 0.16314 -0.05057 0.31781 -0.09971 0.25304 0.02807 -0.17710 0.03627 0.10986 -0.15964 -0.17346 -0.46374 0.05699 -0.07110 -0.07530 -0.15644 0.00516 -0.14528 -0.02390 0.05332 -0.02825 -0.04261 -0.06005 0.05350 0.03739 0.02667 -0.41278 0.10322 0.00724 -0.00813 -0.01319 0.07102 -0.16534 -0.02025 0.04215 -0.01119 -0.03644 0.00814 0.00214 0.01253 -0.00238 0.00942 0.00448 0.01168 0.02940 0.02330 -0.00268 0.01900 -0.01157 -0.00286 -0.01940 -0.01018 0.00524 0.00082 0.04012 0.03157 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 N 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 1 -3.3973 2.9276 1.3632 4.6873 -166.4166 -169.3629 -163.6470 -1.2110 -1.4829 -8.3358 0.0589 -2.8874 2.8285 -1.2110 -1.4829 -8.3358 -20.7961 23.1725 26.2635 3.9403 -50.9442 14.4354 -6.0700 -6.3224 42.9294 -4.1035 -7391.6510 -3179.0914 -1780.3855 -217.4630 -26.1919 -13.6126 -79.0406 -10.4232 1.3442 -1619.0336 -1556.8978 -829.3848 20.2865 58.3282 -29.4298 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 350.26169999999973 AuxInfo=1/0/N:27,25,22,28,23,26,19,11,10,15,13,14,21,18,16,8,17,24,7,12,20,9,5,6,4,2,3,1/CRV:5.3,6.3,13.3,14.3,15.3,17.3,18.3,20.3,21.3,26.1/rA:57OO1ONCCCCCCCC3CCCC3C3C3CC3C3CC3C3CC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s4s5;s5;s1s6;s6;s5;s6;s7;s8;s4s10;s12s13;s2s9s14;s8;s11;s1s12;s18s19;s4;s16;s3s20;s18;s23s24;s21;s3;s7;s8;s9;s10;s10;s11;s11;s13;s13;s14;s14;s15;s15;s19;s19;s22;s22;s22;s23;s25;s25;s25;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3021560 0.1474639 0.1290619 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= 320 322 323 323 324 MxSgAt= 57 MxSgA2= 57. 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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= 25651 NPrTT= 129961 LenC2= 22804 LenP2D= 71339. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 338 RedAO= T EigKep= 3.21D-04 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 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= 319 320 322 322 323 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -1210.21976031361 -1210.30512458227 -0.085364268652 -1210.60292244722 -0.297797864956 -1210.62919578964 -0.026273342420 -1210.69548101376 -0.066285224121 -1210.69842369580 -0.002942682040 -1210.69875040557 -0.000326709770 -1210.69883080415 -0.000080398578 -1210.69883713309 -0.000006328944 -1210.69881937603 0.000017757069 -1210.69883381842 -0.000014442395 -1210.69883066308 0.000003155341 -1210.69883435775 -0.000003694668 -1210.69883446252 -0.000000104774 -1210.69883446449 -0.000000001971 -1210.69883446491 -0.000000000418 -1210.69883446494 -0.000000000032 -1210.69883446500 -0.000000000062 -1210.69883447 18 1.205666374392e+03 -8.641685552841e+03 3.314268196880e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 365452 IEndB= 365452 NGot= 939524096 MDV= 939289867 LenX= 939289867 LenY= 939175182 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. -1.33658575e+00 1.15179156e+00 5.36328101e-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 8 8 8 7 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 0.004092458 -0.015258550 -0.009349752 0.023696643 -0.061469618 -0.045603882 0.009089082 0.002648181 0.002957669 0.005161701 0.013916855 -0.004771920 0.004258664 -0.001958118 -0.000721369 0.001420713 -0.001558511 0.014271827 -0.012061513 -0.004018264 -0.002720155 -0.001830349 0.014711494 -0.006415346 -0.003665075 0.000638604 0.002917178 0.002032849 -0.007748697 -0.007349607 0.007776363 -0.001177446 0.003914687 0.001459111 -0.010571739 0.001472082 -0.005931859 0.008606596 0.003856905 -0.011613960 -0.005291068 -0.001564763 -0.007161948 -0.001998254 -0.001736544 0.001771492 -0.003417773 -0.003142903 -0.011172200 0.048256991 0.040638209 0.005612828 -0.002303428 -0.014295583 0.005222760 0.002797862 0.003772451 -0.007047963 0.014124422 -0.000250678 0.001932381 0.006690439 0.013449969 -0.009273675 -0.013784405 -0.002023472 -0.002663204 0.008693217 0.001662790 0.005061719 0.008796570 0.001808805 -0.008173380 -0.003137096 -0.002217282 0.001960414 0.001614212 -0.000104771 -0.009097307 -0.000191749 0.000059417 0.011221132 -0.000965712 0.001527035 0.006099660 -0.001418180 -0.005847146 0.000716961 -0.001575053 0.011033457 -0.003811880 0.004223751 -0.008658690 0.000466314 0.001701471 0.000174510 -0.000843523 0.001371804 0.001009543 0.000067703 -0.000756932 -0.000507987 -0.004629531 0.002351158 0.001131407 -0.000578401 0.001550465 0.000077452 -0.002331907 0.000676012 0.000808001 0.004286731 -0.000740676 0.001234022 0.002575312 0.001576675 0.001130414 0.000688049 0.002419958 0.001318692 0.000557031 0.000410052 0.003335260 -0.000530450 0.001153070 0.001680047 -0.000571834 0.000962073 -0.000254365 0.001123444 0.000083948 -0.002199355 0.006761995 0.005534146 0.000926744 -0.001123668 0.000881719 0.002273778 0.000906766 0.006085231 0.002136183 -0.005297096 0.002802969 -0.001006218 -0.005286021 -0.003679761 0.002201984 0.002962757 -0.001517841 -0.003532290 0.002879079 -0.000477198 0.000899223 0.002366070 0.002743012 0.004221565 -0.004132824 -0.004707591 0.001522812 -0.005281966 0.001074378 -0.002792369 -0.001715722 -0.006411468 0.001968106 0.002077394 -0.008345549 -0.000827005 -0.000478320 -0.004616658 -0.003498771 0.061469618 0.009376056 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1210.71537727797 -1210.71549574643 -0.000118468456 -1210.71550082782 -0.000005081390 -1210.71549785654 0.000002971280 -1210.71550331846 -0.000005461919 -1210.71569992695 -0.000196608493 -1210.71570918810 -0.000009261148 -1210.71570910682 0.000000081274 -1210.71570921148 -0.000000104655 -1210.71570921806 -0.000000006579 -1210.71570921898 -0.000000000925 -1210.71570921914 -0.000000000156 -1210.71570921912 0.000000000014 -1210.71570922 13 1.204636980239e+03 -8.590607023974e+03 3.289351935036e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 365452 IEndB= 365452 NGot= 939524096 MDV= 939289867 LenX= 939289867 LenY= 939175182 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. (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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-18.761925 -13.990515 -9.998193 -9.965369 -9.963765 -9.955188 -9.936240 -9.935973 -9.924865 -9.920344 -9.919148 -9.914845 -9.911651 -9.911392 -9.910171 -9.906159 -9.903079 -9.902545 -9.902480 -9.902136 -9.901566 -9.901477 -9.898521 -9.897388 -9.890076 -9.888960 -0.970164 -0.959199 -0.952063 -0.849896 -0.796329 -0.776629 -0.750994 -0.719647 -0.707743 -0.696768 -0.686842 -0.672186 -0.661875 -0.650566 -0.636280 -0.620473 -0.601578 -0.598818 -0.586210 -0.561837 -0.548347 -0.539879 -0.537935 -0.523998 -0.485856 -0.472917 -0.463187 -0.455796 -0.448079 -0.436828 -0.435199 -0.426475 -0.413638 -0.410280 -0.403386 -0.403091 -0.400431 -0.399409 -0.393990 -0.386241 -0.380117 -0.376454 -0.369450 -0.367496 -0.364411 -0.359917 -0.359534 -0.353826 -0.351104 -0.347570 -0.342163 -0.336960 -0.335161 -0.327227 -0.325666 -0.323933 -0.316999 -0.315837 -0.310533 -0.304054 -0.303933 -0.296787 -0.292712 -0.281908 -0.273703 -0.271792 -0.262529 -0.259057 -0.252987 -0.207526 -0.199432 -0.192550 -0.177517 -0.163053 -0.068112 -0.031897 -0.022425 -0.010571 0.020076 0.054187 0.058705 0.061080 0.078300 0.084462 0.089994 0.090686 0.096798 0.100624 0.103734 0.108018 0.111098 0.114595 0.115204 0.120946 0.123665 0.129222 0.131075 0.135004 0.136914 0.137875 0.141798 0.144552 0.148263 0.154756 0.157225 0.158704 0.164991 0.169381 0.172586 0.178008 0.179604 0.181907 0.185215 0.187621 0.189217 0.192207 0.194181 0.197230 0.199938 0.203227 0.207688 0.213503 0.214300 0.220077 0.222102 0.227279 0.237260 0.238690 0.241516 0.244871 0.247380 0.255338 0.257704 0.264358 0.269111 0.271159 0.281977 0.282931 0.286635 0.289735 0.297849 0.300789 0.306808 0.308932 0.316525 0.317599 0.321883 0.326158 0.333699 0.336445 0.339459 0.345493 0.350152 0.354704 0.360566 0.363600 0.367623 0.370698 0.372375 0.380007 0.387829 0.395644 0.396693 0.403605 0.407310 0.413103 0.418793 0.421747 0.427109 0.436770 0.447339 0.449798 0.460932 0.469948 0.471248 0.475713 0.485064 0.496636 0.501199 0.506940 0.514505 0.515133 0.517059 0.522211 0.537142 0.539520 0.545736 0.548657 0.564983 0.569707 0.573505 0.580516 0.583966 0.593482 0.607516 0.616600 0.623634 0.632696 0.640488 0.652659 0.658941 0.670630 0.686272 0.701196 0.715149 0.728867 0.748111 0.770519 0.774831 0.788428 0.806998 0.810047 0.824337 0.828066 0.830336 0.843128 0.857564 0.872039 0.876509 0.886135 0.895870 0.909156 0.916446 0.927421 0.931828 0.942312 0.956301 0.966612 0.981943 0.987939 0.992363 0.995997 1.002521 1.017586 1.025281 1.045051 1.048505 1.064260 1.070593 1.081962 1.084692 1.090407 1.091681 1.100864 1.101881 1.107417 1.107840 1.117255 1.133319 1.141877 1.152995 1.158113 1.165236 1.167551 1.184832 1.189165 1.195467 1.201131 1.230139 1.234262 1.237959 1.252038 1.263970 1.280705 1.298799 1.309089 1.320574 1.328556 1.359724 1.361906 1.393216 1.411472 1.443075 1.447781 1.505383 1.543152 1.577830 1.609019 1.681175 1.755285 1.806423 1.854649 22.338537 22.473111 22.506056 22.529007 22.536109 22.587897 22.593620 22.607488 22.617634 22.622831 22.634856 22.639823 22.649103 22.662782 22.676457 22.693438 22.701351 22.716295 22.737103 22.747013 22.756603 22.795551 22.829413 22.874056 31.575060 41.557410 41.571238 41.589389 29.117034 29.116528 29.116435 22.048461 15.955390 15.955802 15.955016 15.952925 15.958162 15.958660 15.953201 15.956956 15.957682 15.957255 15.956725 15.955798 15.953480 15.956624 15.955142 15.956499 15.954549 15.955358 15.956550 15.947904 15.955900 15.955124 15.955836 15.955840 2.386662 2.587586 2.628245 1.625934 1.562288 1.491131 1.485682 1.457274 1.477684 1.547193 1.545357 1.620200 1.544188 1.521686 1.496718 1.617099 1.522763 1.427830 1.479758 1.426715 1.471745 1.474070 1.507097 1.507451 1.660716 1.515731 1.389801 1.299959 0.993970 1.365634 1.203177 1.428044 1.362080 1.298726 1.186154 1.402208 1.152822 1.175490 1.211508 1.208489 1.254423 1.204974 1.301796 1.557093 1.248709 1.285074 1.223422 1.339125 1.140509 1.290553 1.290242 1.176556 1.247845 1.357960 1.329702 1.415053 1.427872 1.394458 1.275776 1.494668 1.504237 1.817743 1.478630 1.831438 1.824456 1.468709 1.739459 1.456909 1.612939 1.993930 1.521386 1.557422 1.934398 1.723318 2.095059 1.526637 1.663060 1.455182 2.074784 1.873212 1.277547 1.239738 1.174745 1.231368 1.732246 1.442582 1.440775 1.321671 1.293984 1.281713 1.228936 1.200783 1.149683 1.430768 1.326267 1.339260 1.337330 1.457112 1.242797 1.283290 1.183155 1.492562 1.343202 1.194134 1.292683 1.391175 1.586672 1.350083 1.408068 1.399440 1.464433 1.403021 1.293165 1.466782 1.297749 1.304464 1.372139 1.545774 1.572079 1.467800 1.387425 1.574280 1.387489 1.451049 1.529528 1.805845 1.463308 1.550216 1.391677 1.496361 1.476148 1.508866 1.688566 1.555766 1.862283 1.481316 1.622464 1.711784 1.598944 1.649356 1.833450 1.581289 1.594811 1.620935 1.777216 1.787870 1.542142 1.911898 1.808575 1.671071 2.009418 2.096457 2.042162 1.868645 1.762422 2.085469 2.098365 2.075692 2.131528 1.750143 2.192886 1.836197 2.159051 2.036694 2.171026 2.026134 2.063811 1.974823 1.987338 1.911277 2.181686 2.028504 2.133412 1.877437 1.984381 2.226010 2.135635 2.278515 1.833481 2.124396 2.103574 2.501498 2.067147 2.351198 2.109133 2.175039 2.072487 2.191813 2.146369 2.067528 2.139499 2.079996 2.635061 1.975839 2.403093 2.516016 2.389998 2.340516 2.402896 2.453843 2.241863 2.653828 2.112434 2.164260 2.489314 1.950585 2.316838 2.262904 2.374993 2.460379 2.412743 2.520483 2.230454 2.533782 2.413338 2.497831 2.591962 2.916697 2.907874 2.741109 2.692035 2.754516 3.005866 2.729937 2.690354 2.700065 2.799008 2.870799 2.898022 2.766666 2.908640 2.800532 2.977984 2.828147 2.908467 2.843297 2.696648 2.628025 2.914244 2.742727 2.788012 2.723191 2.749970 2.761588 2.750103 2.716589 2.771057 2.871245 2.838696 2.852118 2.762372 2.789328 2.890344 2.894940 2.841946 2.928299 2.786131 2.871377 3.142002 2.880742 2.780058 2.938536 2.696994 2.916382 2.777164 3.180570 2.891752 2.915405 3.060075 2.961518 3.126622 3.125087 3.082116 3.123684 3.502694 3.218675 3.338965 3.245070 4.183211 5.109877 5.428501 5.458378 57.410017 57.413793 57.412457 57.391635 57.400700 57.402727 57.404589 57.409504 57.404287 57.399859 57.400321 57.386109 57.397794 57.405518 57.398621 57.386973 57.397238 57.394974 57.401111 57.401021 57.405929 57.398692 57.406423 57.411299 80.071388 105.840720 105.840793 105.837641 1.204636980239D+03 PT31508.100S 2017-10-30T22:07:43.000+01:00 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 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 N 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 1.13238 0.85926 0.94687 0.92594 1.01686 1.07514 1.31994 0.23591 0.28233 0.45558 1.13245 0.85917 0.97777 0.83453 1.33768 1.05602 1.01147 0.38993 0.23892 0.28308 1.13229 0.85937 0.94405 0.89436 1.11400 1.02648 1.30828 0.31769 0.18200 0.46854 1.15946 0.83075 0.83173 0.79252 1.07096 1.01050 0.90769 0.21982 0.19027 0.05558 1.17431 0.81373 0.70969 0.63278 0.86089 0.85757 0.86968 -0.09514 -0.07035 -0.11120 1.17424 0.81354 0.71002 0.63867 0.89947 0.84719 0.87768 -0.02806 0.00265 -0.03984 1.17440 0.81387 0.71859 0.68247 0.90397 0.87600 0.78658 0.24279 0.04882 0.00033 1.17429 0.81382 0.71458 0.68406 0.87371 0.83123 0.92375 0.05563 0.02404 0.23645 1.17441 0.81374 0.73665 0.62918 0.69706 0.92172 0.94472 0.03862 0.04170 0.17877 1.17424 0.81398 0.71755 0.68093 0.93600 0.88557 0.85461 0.21459 0.12336 0.10916 1.17423 0.81404 0.71503 0.69011 0.89084 0.91813 0.86982 0.15002 0.22539 0.10439 1.17423 0.81349 0.74136 0.42537 0.89342 0.93650 0.82079 -0.02208 0.01688 0.19914 1.17422 0.81406 0.71629 0.67789 0.86457 0.90310 0.91801 0.11023 0.20557 0.24629 1.17427 0.81401 0.72215 0.67790 0.86497 0.88409 0.92985 0.13407 0.12874 0.26171 1.17433 0.81414 0.72822 0.65718 0.84351 0.88437 0.90152 0.14033 0.10367 0.18523 1.17427 0.81376 0.74875 0.38501 0.90840 0.91196 0.80877 -0.13240 -0.13325 0.14805 1.17458 0.81364 0.79366 0.33447 0.92821 0.81393 0.73951 0.11736 0.08685 0.11184 1.17434 0.81380 0.74407 0.40047 0.88072 0.82110 0.89287 -0.06354 0.12463 -0.05223 1.17424 0.81410 0.72118 0.66808 0.87049 0.90827 0.90518 0.11906 0.20755 0.21662 1.17427 0.81372 0.75546 0.32488 0.95759 0.77264 0.86390 0.02503 0.08437 0.19920 1.17434 0.81390 0.74411 0.39321 0.87968 0.81554 0.89804 -0.09853 0.14652 -0.03192 1.17428 0.81425 0.73557 0.68931 0.92998 0.82255 0.93087 0.20849 0.12566 0.22083 1.17432 0.81401 0.74604 0.56037 0.90826 0.93332 0.79747 0.03646 0.22076 0.24406 1.17434 0.81385 0.76633 0.33459 0.81032 0.91822 0.84673 0.06576 -0.08111 0.19776 1.17416 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0.84323 0.06606 -0.07196 0.19987 1.17420 0.81427 0.72188 0.74068 0.90280 0.91379 0.91035 0.20104 0.23193 0.23800 1.17435 0.81406 0.74740 0.56285 0.93523 0.88126 0.80228 0.11306 0.06899 0.24443 1.17420 0.81428 0.72154 0.74431 0.89347 0.91645 0.91913 0.17752 0.23796 0.24443 1.17436 0.81429 0.75096 0.68621 0.97738 0.69210 0.96114 0.19670 0.06206 0.19772 0.51992 0.22502 0.51213 0.21001 0.51156 0.24417 0.51761 0.23875 0.51143 0.24485 0.51547 0.23515 0.51746 0.27372 0.51123 0.25884 0.51081 0.26633 0.51005 0.24854 0.50686 0.24447 0.51287 0.27087 0.51582 0.26495 0.51283 0.27107 0.51161 0.27243 0.51287 0.25832 0.51059 0.30098 0.51332 0.26365 0.51590 0.24702 0.50740 0.25717 0.51000 0.26301 0.51315 0.25612 0.51117 0.24384 0.50885 0.26930 0.50749 0.26536 0.51313 0.24378 0.51219 0.25395 0.51381 0.25607 0.51159 0.24973 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 O O O N 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 -0.257063 -0.161168 -0.261351 -0.067107 0.374081 0.088781 -0.245102 -0.296002 -0.177960 -0.492314 -0.571067 0.017435 -0.622460 -0.587823 -0.434723 0.355059 0.108148 0.216885 -0.551920 0.059458 0.259413 -0.643094 -0.438772 0.134303 -0.848933 -0.343912 -0.843291 -0.512916 0.255059 0.277860 0.244267 0.243644 0.243718 0.249382 0.208820 0.229931 0.222867 0.241408 0.248666 0.216264 0.219236 0.216101 0.215953 0.228811 0.188431 0.223030 0.237073 0.235434 0.226996 0.230723 0.244993 0.221853 0.227151 0.243092 0.233854 0.230119 0.238681 0.00000 -1.35019563e+00 1.20909823e+00 6.20471241e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.4319 3.0732 1.5771 4.8692 -164.2447 -169.9849 -164.8647 -2.2481 -1.6883 -8.5786 2.1201 -3.6201 1.5000 -2.2481 -1.6883 -8.5786 -15.8734 23.2907 27.6197 6.2263 -54.3636 9.9032 -9.6146 -2.1892 47.1251 -3.5697 -7553.7532 -3178.9430 -1787.6375 -220.0257 -24.2408 9.3922 -127.0505 4.4067 -62.2600 -1653.9075 -1600.1364 -841.9147 16.3995 69.5885 -12.8820 0 -1210.7157092 9.616E-9 1.875E-5 1.5762401,-2.6914641,1.115224,-1.6714358,-1.2551995,-6.3779803 C01 [X(C24H29N1O3)] -1.3501956 1.2090982 0.6204712 @ -0.000026602 -0.000033740 -0.000007735 0.000009605 -0.000037265 -0.000019289 -0.000007661 0.000013070 0.000040251 -0.000012457 -0.000020052 -0.000008598 -0.000030874 0.000002370 -0.000007201 0.000049223 -0.000008269 -0.000004665 0.000027827 -0.000020986 0.000028434 -0.000014611 0.000048676 -0.000005248 0.000045535 0.000031024 0.000002368 -0.000010121 -0.000001961 -0.000011224 0.000015831 0.000044457 0.000001494 -0.000007758 -0.000013947 -0.000044717 -0.000012888 0.000007495 -0.000012390 0.000001731 -0.000027271 -0.000022760 0.000011237 -0.000006008 0.000018677 0.000001628 -0.000009443 0.000000702 -0.000013735 0.000033740 0.000022779 -0.000035780 -0.000023360 0.000026428 -0.000017965 0.000003018 -0.000008205 0.000015086 0.000073692 0.000028771 -0.000021879 -0.000060484 0.000024467 0.000001343 -0.000005131 0.000010301 -0.000006566 0.000005647 0.000003940 0.000012566 0.000006801 -0.000003565 0.000051258 -0.000000197 0.000031840 -0.000008653 0.000000868 -0.000014565 0.000054751 -0.000009471 0.000043043 -0.000004666 -0.000011977 -0.000023545 -0.000007029 -0.000003900 -0.000030994 -0.000000114 -0.000014540 -0.000009940 0.000004554 0.000000757 -0.000001978 -0.000005504 -0.000004266 0.000009435 0.000006673 -0.000002650 0.000004472 -0.000005329 -0.000004676 0.000002162 -0.000017652 0.000003181 0.000005361 0.000012624 0.000007146 -0.000002159 -0.000010941 0.000001356 -0.000018125 0.000011482 -0.000001470 0.000010823 -0.000001645 0.000010878 0.000007395 -0.000014303 0.000001467 -0.000002399 -0.000005931 -0.000002880 0.000000465 0.000001842 0.000005869 0.000006925 0.000001816 0.000012872 0.000001800 -0.000003322 -0.000017268 -0.000005098 -0.000003708 -0.000008357 -0.000002157 0.000005232 -0.000013614 0.000000540 -0.000005043 0.000001882 -0.000006571 0.000008735 0.000001833 -0.000017764 -0.000012816 0.000011268 0.000003685 0.000000957 -0.000026813 0.000024054 0.000000423 0.000008126 -0.000007877 -0.000003709 0.000009671 -0.000008254 -0.000001122 -0.000000923 -0.000041706 -0.000024568 0.000005180 -0.000012690 -0.000000977 0.000015745 0.000004251 0.000001987 0.000012727 -0.000001518 0.000001984 0.000010103 -0.000001925 350.26169999999973 AuxInfo=1/0/N:27,25,22,28,23,26,19,11,10,15,13,14,21,18,16,8,17,24,7,12,20,9,5,6,4,2,3,1/CRV:5.3,6.3,13.3,14.3,15.3,17.3,18.3,20.3,21.3,26.1/rA:57OO1ONCCCCCCCC3CCCC3C3C3CC3C3CC3C3CC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s4s5;s5;s1s6;s6;s5;s6;s7;s8;s4s10;s12s13;s2s9s14;s8;s11;s1s12;s18s19;s4;s16;s3s20;s18;s23s24;s21;s3;s7;s8;s9;s10;s10;s11;s11;s13;s13;s14;s14;s15;s15;s19;s19;s22;s22;s22;s23;s25;s25;s25;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000197073 EM64L-G09RevD.01 30-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 165 C1[X(C24H29NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 350.26169999999973 0 1 AuxInfo=1/0/N:27,25,22,28,23,26,19,11,10,15,13,14,21,18,16,8,17,24,7,12,20,9,5,6,4,2,3,1/CRV:5.3,6.3,13.3,14.3,15.3,17.3,18.3,20.3,21.3,26.1/rA:57OO1ONCCCCCCCC3CCCC3C3C3CC3C3CC3C3CC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s4s5;s5;s1s6;s6;s5;s6;s7;s8;s4s10;s12s13;s2s9s14;s8;s11;s1s12;s18s19;s4;s16;s3s20;s18;s23s24;s21;s3;s7;s8;s9;s10;s10;s11;s11;s13;s13;s14;s14;s15;s15;s19;s19;s22;s22;s22;s23;s25;s25;s25;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13722.inp" -scrdir="/scratch/" chk=000197073-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 000197073 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 16 16 16 14 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 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000125 0.000040 0.138098 0.022936 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.589791e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2885.9024026162 338 788 338 102 102 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 57 57 57 1.00e+00 60 F C24H29NO3 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 0 350.26169999999973 AuxInfo=1/0/N:27,25,22,28,23,26,19,11,10,15,13,14,21,18,16,8,17,24,7,12,20,9,5,6,4,2,3,1/CRV:5.3,6.3,13.3,14.3,15.3,17.3,18.3,20.3,21.3,26.1/rA:57OO1ONCCCCCCCC3CCCC3C3C3CC3C3CC3C3CC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s4s5;s5;s1s6;s6;s5;s6;s7;s8;s4s10;s12s13;s2s9s14;s8;s11;s1s12;s18s19;s4;s16;s3s20;s18;s23s24;s21;s3;s7;s8;s9;s10;s10;s11;s11;s13;s13;s14;s14;s15;s15;s19;s19;s22;s22;s22;s23;s25;s25;s25;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3021560 0.1474639 0.1290619 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= 25651 NPrTT= 129961 LenC2= 22804 LenP2D= 71339. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 338 RedAO= T EigKep= 3.21D-04 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 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= 318 320 322 322 323 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -1210.25641502849 -1210.41695619358 -0.160541165089 -1210.58028600809 -0.163329814511 -1209.42285606237 1.157429945715 -1210.58328485887 -1.160428796500 -1210.71423330694 -0.130948448061 -1210.71515127395 -0.000917967013 -1210.71559470935 -0.000443435400 -1210.71564766686 -0.000052957508 -1210.71572767163 -0.000080004776 -1210.71573886781 -0.000011196178 -1210.71572990549 0.000008962324 -1210.71574103785 -0.000011132358 -1210.71574144082 -0.000000402972 -1210.71574144783 -0.000000007011 -1210.71574144813 -0.000000000303 -1210.71574144811 0.000000000017 -1210.71574144814 -0.000000000026 -1210.71574145 18 1.204636810571e+03 -8.590606986836e+03 3.289352032200e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 366016 IEndB= 366016 NGot= 939524096 MDV= 939289303 LenX= 939289303 LenY= 939174618 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= 57. Will process 58 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111111 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= 939523184 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 790000000 NMat= 174 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 174 NMatS0= 174 NMatT0= 0 NMatD0= 174 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 174 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 171 vectors produced by pass 0 Test12= 2.41D-14 1.00D-09 XBig12= 4.21D+02 1.03D+01. AX will form 171 AO Fock derivatives at one time. 171 vectors produced by pass 1 Test12= 2.41D-14 1.00D-09 XBig12= 1.22D+02 2.64D+00. 171 vectors produced by pass 2 Test12= 2.41D-14 1.00D-09 XBig12= 5.04D-01 4.95D-02. 171 vectors produced by pass 3 Test12= 2.41D-14 1.00D-09 XBig12= 2.29D-04 1.35D-03. 99 vectors produced by pass 4 Test12= 2.41D-14 1.00D-09 XBig12= 2.27D-08 1.18D-05. 9 vectors produced by pass 5 Test12= 2.41D-14 1.00D-09 XBig12= 2.33D-12 1.78D-07. 3 vectors produced by pass 6 Test12= 2.41D-14 1.00D-09 XBig12= 3.58D-15 3.93D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 795 with 174 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 262.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 313.396 6.813 259.770 -4.520 19.211 213.698 498.260 32.102 509.268 -10.500 72.651 397.134 (Enter /mnt/data/applications/G09/g09/l716.exe) PT18634.300S 2017-10-30T23:25:47.000+01:00 -18.79279 -18.78603 -18.76193 -13.99051 -9.99820 -9.96537 -9.96377 -9.95519 -9.93624 -9.93598 -9.92487 -9.92034 -9.91915 -9.91484 -9.91165 -9.91139 -9.91017 -9.90616 -9.90307 -9.90253 -9.90248 -9.90214 -9.90156 -9.90148 -9.89852 -9.89739 -9.89007 -9.88896 -0.97017 -0.95920 -0.95206 -0.84990 -0.79633 -0.77663 -0.75099 -0.71965 -0.70774 -0.69677 -0.68684 -0.67219 -0.66187 -0.65057 -0.63628 -0.62047 -0.60158 -0.59882 -0.58621 -0.56184 -0.54835 -0.53988 -0.53794 -0.52400 -0.48586 -0.47292 -0.46319 -0.45580 -0.44808 -0.43683 -0.43520 -0.42648 -0.41364 -0.41028 -0.40338 -0.40309 -0.40043 -0.39941 -0.39399 -0.38624 -0.38012 -0.37645 -0.36945 -0.36750 -0.36441 -0.35992 -0.35953 -0.35382 -0.35110 -0.34757 -0.34216 -0.33696 -0.33516 -0.32723 -0.32567 -0.32393 -0.31700 -0.31584 -0.31053 -0.30405 -0.30393 -0.29679 -0.29271 -0.28191 -0.27370 -0.27179 -0.26253 -0.25906 -0.25299 -0.20753 -0.19943 -0.19255 -0.17752 -0.16305 -0.06811 -0.03190 -0.02242 -0.01056 0.02007 0.05418 0.05870 0.06108 0.07830 0.08446 0.08999 0.09069 0.09680 0.10062 0.10373 0.10802 0.11110 0.11459 0.11521 0.12095 0.12367 0.12922 0.13108 0.13501 0.13691 0.13788 0.14180 0.14455 0.14826 0.15475 0.15723 0.15871 0.16499 0.16938 0.17259 0.17801 0.17960 0.18191 0.18522 0.18762 0.18922 0.19221 0.19419 0.19723 0.19994 0.20323 0.20769 0.21351 0.21430 0.22008 0.22210 0.22728 0.23726 0.23869 0.24151 0.24487 0.24738 0.25534 0.25771 0.26436 0.26911 0.27116 0.28198 0.28293 0.28664 0.28973 0.29785 0.30078 0.30679 0.30893 0.31653 0.31760 0.32188 0.32615 0.33370 0.33644 0.33945 0.34549 0.35015 0.35471 0.36057 0.36360 0.36763 0.37070 0.37237 0.38000 0.38783 0.39563 0.39669 0.40360 0.40731 0.41309 0.41880 0.42175 0.42711 0.43676 0.44736 0.44980 0.46093 0.46996 0.47125 0.47570 0.48506 0.49664 0.50121 0.50693 0.51451 0.51514 0.51706 0.52221 0.53714 0.53951 0.54573 0.54865 0.56499 0.56971 0.57351 0.58051 0.58397 0.59348 0.60750 0.61658 0.62363 0.63269 0.64047 0.65265 0.65894 0.67062 0.68626 0.70119 0.71513 0.72888 0.74811 0.77052 0.77483 0.78842 0.80700 0.81005 0.82434 0.82807 0.83035 0.84313 0.85756 0.87204 0.87651 0.88613 0.89587 0.90915 0.91645 0.92742 0.93183 0.94231 0.95629 0.96661 0.98194 0.98793 0.99236 0.99599 1.00252 1.01759 1.02527 1.04505 1.04850 1.06426 1.07059 1.08196 1.08469 1.09041 1.09169 1.10087 1.10188 1.10742 1.10784 1.11726 1.13332 1.14188 1.15300 1.15812 1.16524 1.16755 1.18483 1.18916 1.19547 1.20113 1.23013 1.23426 1.23796 1.25204 1.26397 1.28070 1.29880 1.30909 1.32058 1.32856 1.35973 1.36191 1.39322 1.41147 1.44307 1.44778 1.50538 1.54316 1.57782 1.60902 1.68118 1.75529 1.80642 1.85464 22.33854 22.47311 22.50605 22.52901 22.53611 22.58790 22.59362 22.60749 22.61764 22.62283 22.63486 22.63983 22.64910 22.66278 22.67646 22.69343 22.70135 22.71629 22.73710 22.74701 22.75661 22.79556 22.82941 22.87405 31.57506 41.55741 41.57124 41.58939 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 O O O N 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 -0.257035 -0.161159 -0.261336 -0.067105 0.374233 0.088692 -0.245283 -0.296016 -0.178029 -0.492177 -0.571266 0.017311 -0.622295 -0.587859 -0.434696 0.355113 0.108151 0.217071 -0.551762 0.059389 0.259390 -0.643044 -0.438756 0.134244 -0.849006 -0.343894 -0.843289 -0.512887 0.255062 0.277830 0.244276 0.243636 0.243714 0.249405 0.208835 0.229932 0.222853 0.241407 0.248659 0.216256 0.219230 0.216072 0.215938 0.228806 0.188436 0.223017 0.237073 0.235436 0.226995 0.230727 0.244985 0.221849 0.227141 0.243089 0.233851 0.230118 0.238674 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 N C C C C C C C C C C C C C C C C C C C C C C C C -0.257035 -0.161159 -0.261336 -0.067105 0.374233 0.088692 0.009779 -0.018186 0.066247 -0.004827 -0.113026 0.017311 -0.169510 -0.097794 0.000790 0.355113 0.108151 0.217071 -0.119751 0.059389 0.259390 -0.002786 -0.201683 0.134244 -0.155849 -0.098909 -0.151210 0.189756 0.00000 -1.36550057e+00 -1.21354847e+00 -5.76836298e-01 3.13396458e+02 6.81307308e+00 2.59770106e+02 -4.51956676e+00 1.92108026e+01 2.13697771e+02 -9.6613 -0.0007 -0.0006 0.0005 9.5670 13.9440 31.6329 35.5715 51.7631 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.6085 35.5621 51.7528 78.7745 84.2800 92.9072 99.1583 111.6774 114.6767 134.1791 155.0383 159.8614 176.7682 199.8849 208.1378 215.2605 231.4662 237.8233 257.5367 277.6858 283.2006 315.3077 322.2874 325.9724 335.1456 338.7968 345.7578 350.6338 372.5748 396.3202 405.0375 433.9495 453.6881 472.7115 494.6045 508.3133 520.9864 541.2418 547.4491 556.4954 566.2926 585.6518 601.6420 607.6645 619.4486 657.6490 671.8020 698.7398 707.2969 732.4102 752.5318 759.3250 770.7790 804.6207 829.2819 843.0970 865.0408 868.8718 889.3921 909.7783 919.3305 935.2864 938.5881 951.8757 954.8044 962.8783 973.5369 982.6184 1004.8877 1007.3359 1017.6101 1029.3672 1032.0443 1045.5197 1060.9272 1067.5701 1081.4515 1092.5972 1111.2479 1116.9151 1123.6462 1127.2103 1131.1994 1141.8984 1149.6808 1154.6030 1164.6981 1177.8901 1184.6538 1191.5256 1197.0320 1203.9652 1213.8435 1224.2632 1227.5606 1235.6808 1243.6438 1253.3738 1262.2304 1267.8936 1274.5818 1279.9066 1299.5194 1325.0300 1329.7712 1338.9602 1347.5236 1351.1606 1354.5019 1364.1542 1378.8495 1389.3096 1396.9622 1403.5848 1420.4817 1434.2527 1437.9814 1441.0442 1449.9988 1460.2281 1460.9362 1462.1069 1463.3575 1464.1252 1467.3052 1471.2074 1480.1024 1482.4401 1483.1530 1489.5815 1491.0755 1495.6112 1602.5387 1643.4856 1658.1194 1689.6857 2859.2187 2878.2697 2936.5670 2957.2052 2962.4799 2968.5119 2970.2132 2975.2701 2982.1522 2991.5174 2995.3201 3000.6267 3004.5081 3006.4346 3009.8081 3017.4908 3021.7691 3022.1688 3048.8576 3049.9961 3066.1193 3068.0583 3070.4345 3075.3295 3091.5805 3095.8592 3127.5647 3129.6843 3159.9906 1.1378 2.8207 4.3795 2.4998 3.5979 2.8007 1.5138 2.9935 2.7331 3.1995 2.6031 2.5459 1.7174 3.2739 2.9071 1.8798 2.1878 2.9864 3.5106 3.2929 2.8883 2.6592 2.6580 2.8611 3.7546 4.3856 2.9416 2.9791 3.1209 3.6085 3.5449 3.0430 3.7770 4.3445 3.7562 3.6597 3.7166 3.6854 4.5180 4.1802 3.4532 4.9379 3.7868 4.7898 4.7969 4.0744 3.5884 3.9383 3.8039 3.8636 4.0563 3.6700 2.9410 1.4780 2.1257 2.2858 2.9908 3.0120 2.9215 2.0840 4.7114 1.3706 3.4575 2.7805 2.4385 2.3275 3.7091 2.0242 2.1265 2.0078 2.0034 1.9248 1.8222 1.8416 2.2303 2.1366 2.1544 2.2819 1.2575 1.8939 2.1192 2.7295 2.5627 2.3860 1.9121 1.9017 1.6417 2.0465 2.3396 1.7940 1.4180 1.6316 1.7285 1.4243 1.5917 1.8478 2.3613 1.8608 1.9824 1.5159 1.5187 1.4602 1.9595 1.4789 1.5138 1.4888 1.4303 1.9227 1.5006 1.3368 1.4176 1.2448 1.1983 5.7901 4.3961 1.1726 1.3105 1.0860 1.1038 1.0491 1.0703 1.0643 1.0523 1.0625 1.0789 1.0930 1.0508 1.0894 2.5271 1.0540 1.0952 1.0762 9.3004 8.9696 10.1398 6.9231 1.0573 1.0702 1.0651 1.0406 1.0619 1.0400 1.0657 1.0781 1.0805 1.0300 1.0769 1.0799 1.0969 1.0711 1.0726 1.0818 1.0824 1.0955 1.0947 1.0972 1.1020 1.0959 1.1006 1.0986 1.1045 1.0950 1.0886 1.1039 1.0943 0.0006 0.0021 0.0069 0.0091 0.0151 0.0142 0.0088 0.0220 0.0212 0.0339 0.0369 0.0383 0.0316 0.0771 0.0742 0.0513 0.0691 0.0995 0.1372 0.1496 0.1365 0.1558 0.1627 0.1791 0.2485 0.2966 0.2072 0.2158 0.2552 0.3339 0.3426 0.3376 0.4581 0.5720 0.5414 0.5571 0.5944 0.6361 0.7978 0.7627 0.6525 0.9979 0.8076 1.0421 1.0845 1.0383 0.9542 1.1329 1.1212 1.2211 1.3534 1.2467 1.0295 0.5638 0.8613 0.9573 1.3186 1.3397 1.3616 1.0163 2.3461 0.7064 1.7946 1.4843 1.3098 1.2714 2.0712 1.1515 1.2652 1.2004 1.2223 1.2016 1.1435 1.1860 1.4791 1.4347 1.4846 1.6050 0.9149 1.3920 1.5765 2.0434 1.9321 1.8330 1.4890 1.4937 1.3121 1.6729 1.9345 1.5007 1.1971 1.3934 1.5005 1.2578 1.4132 1.6624 2.1517 1.7223 1.8609 1.4358 1.4537 1.4093 1.9497 1.5299 1.5772 1.5726 1.5302 2.0681 1.6221 1.4657 1.5880 1.4156 1.3778 6.7207 5.2262 1.4212 1.5966 1.3287 1.3673 1.3180 1.3459 1.3406 1.3277 1.3419 1.3685 1.3938 1.3563 1.4105 3.2753 1.3780 1.4347 1.4183 14.0724 14.2742 16.4253 11.6457 5.0925 5.2237 5.4116 5.3616 5.4911 5.3995 5.5395 5.6229 5.6614 5.4307 5.6928 5.7286 5.8338 5.7040 5.7250 5.8036 5.8234 5.8951 5.9956 6.0134 6.1039 6.0780 6.1132 6.1220 6.2200 6.1836 6.2735 6.3708 6.4379 0.2562 5.1096 0.9006 0.2767 1.1716 0.2347 1.8404 0.7086 0.1519 3.8966 1.5483 1.3918 1.1393 0.1576 0.5748 0.4792 1.2612 1.7164 0.2612 4.5428 2.9195 0.3234 0.1909 0.5088 2.4335 2.0456 6.0480 1.4525 0.0902 3.3958 6.7062 1.5837 1.8319 13.2637 0.5458 1.6571 4.1231 1.0659 1.4046 1.8682 0.5363 1.8652 3.4991 3.0793 13.9804 1.9807 10.8987 0.9534 1.7978 4.5052 1.0058 16.7240 5.5069 41.4834 2.2878 7.6912 39.1738 21.0008 1.8380 0.8734 36.7463 2.1366 38.3119 17.9971 21.3482 7.4995 26.0990 11.8078 7.8887 11.4719 26.0555 40.8270 8.1417 6.0862 6.4183 18.9193 16.9473 29.1608 0.0502 0.4906 4.1692 5.5310 19.8042 7.0827 17.1952 13.0747 38.7494 2.7984 5.1077 15.9661 9.2836 0.5751 6.5994 3.1429 4.6063 51.6909 27.6295 53.9355 4.6298 14.2250 16.2185 4.2331 12.1972 1.1692 7.3062 7.1677 13.4115 4.4293 3.8071 6.9737 12.4051 6.3518 19.2189 7.5364 36.9410 7.5652 14.1253 6.9122 21.7080 17.8141 2.9167 20.7493 51.8609 8.2518 7.1872 19.7182 11.8644 0.3356 88.3281 8.0051 19.2233 5.3954 56.2822 42.6964 202.0072 0.3065 94.3054 103.5952 35.3703 57.2158 29.1855 30.8323 4.8538 26.3472 12.4158 49.3632 62.0588 7.7087 26.7719 8.2166 43.8719 49.1472 31.5365 30.9480 15.0902 31.7170 26.9586 18.3221 29.8608 27.4882 32.9674 25.8391 11.6635 34.4931 12.6497 8 8 8 7 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 -0.01 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.01 0.00 0.01 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.01 -0.01 0.01 0.00 -0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.01 -0.01 -0.02 0.00 0.00 0.00 -0.01 0.01 -0.01 0.01 -0.01 -0.01 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.03 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.02 -0.01 0.01 0.01 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