Gaussian 09 GINC-KIMIK2029 CBGUSER 000051149 EM64L-G09RevD.01 16-May-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 248.19139999999987 0 1 AuxInfo=1/0/N:20,19,18,17,15,14,12,11,9,10,7,8,6,4,5,16,13,3,2,1/E:(11,12)(14,15)/rA:56OOCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s3;s4;s5;s7s8;s6;s10;s11;s1;s12;s14;s2s13;s15;s17;s18;s19;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s2;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15332.inp" -scrdir="/scratch/" chk=000051149.chk nprocshared=4 mem=7GB #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 000051149 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 17 18 18 18 19 19 19 20 20 20 3 13 16 53 4 5 6 7 21 22 8 23 24 10 25 26 9 27 28 9 29 30 31 32 11 33 34 12 35 36 14 37 38 16 39 40 15 41 42 17 43 44 45 46 18 47 48 19 49 50 20 51 52 54 55 56 1.4307 1.4178 1.4224 0.9724 1.5374 1.5365 1.5297 1.5294 1.0924 1.1002 1.5298 1.0971 1.0952 1.5286 1.0993 1.0949 1.5252 1.0964 1.0962 1.5253 1.0959 1.0969 1.0958 1.097 1.5304 1.0955 1.0946 1.5303 1.0966 1.0968 1.5315 1.0971 1.0971 1.5166 1.0909 1.0914 1.5312 1.0973 1.097 1.5313 1.0965 1.0964 1.0947 1.0942 1.5313 1.0972 1.0972 1.5289 1.0971 1.0973 1.5213 1.0961 1.096 1.0944 1.0947 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 16 1 1 1 4 4 5 3 3 3 7 7 21 3 3 3 8 8 23 3 3 3 10 10 25 4 4 4 9 9 27 5 5 5 9 9 29 7 7 7 8 8 31 6 6 6 11 11 33 10 10 10 12 12 35 11 11 11 14 14 37 1 1 1 16 16 39 12 12 12 15 15 41 14 14 14 17 17 43 2 2 2 13 13 45 15 15 15 18 18 47 17 17 17 19 19 49 18 18 18 20 20 51 19 19 19 54 54 55 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 13 53 4 5 6 5 6 6 7 21 22 21 22 22 8 23 24 23 24 24 10 25 26 25 26 26 9 27 28 27 28 28 9 29 30 29 30 30 8 31 32 31 32 32 11 33 34 33 34 34 12 35 36 35 36 36 14 37 38 37 38 38 16 39 40 39 40 40 15 41 42 41 42 42 17 43 44 43 44 44 13 45 46 45 46 46 18 47 48 47 48 48 19 49 50 49 50 50 20 51 52 51 52 52 54 55 56 55 56 56 111.1817 107.0322 109.0188 107.9539 107.7514 110.8635 110.717 110.431 112.2481 114.9091 107.7663 110.1654 107.1694 103.931 112.3063 110.2402 111.2796 109.0436 106.0803 107.6999 111.4957 108.701 113.1738 108.2418 110.6062 104.2436 111.6066 109.9132 109.411 109.7027 109.2958 106.7889 111.6317 109.5496 109.746 109.5692 109.4502 106.7718 111.6367 109.6588 109.4583 109.668 109.4019 106.8994 111.3248 111.0321 110.8844 108.7387 107.43 107.2678 111.2211 109.8866 109.5163 109.6144 109.3086 107.2046 113.4379 109.347 109.1857 108.7696 109.1298 106.754 109.0409 112.277 113.2484 105.3123 106.0455 110.4055 113.4439 108.9142 109.0244 109.1995 109.2776 106.7648 111.1062 109.6518 109.5608 109.6532 109.5594 107.227 109.0401 107.8015 108.8371 110.6366 110.9745 109.4751 113.45 109.0662 109.4014 109.044 108.9132 106.7484 113.4744 108.96 108.99 109.3985 109.0808 106.7156 111.361 109.7772 109.806 109.2561 109.2868 107.2604 110.2329 111.0021 111.0059 108.0874 108.0838 108.3234 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 3 3 3 53 53 53 1 1 1 5 5 5 6 6 6 1 1 1 4 4 4 6 6 6 1 1 1 4 4 4 5 5 5 3 3 3 21 21 21 22 22 22 3 3 3 23 23 23 24 24 24 3 3 3 25 25 25 26 26 26 4 4 4 27 27 27 28 28 28 5 5 5 29 29 29 30 30 30 6 6 6 33 33 33 34 34 34 10 10 10 35 35 35 36 36 36 11 11 11 37 37 37 38 38 38 1 1 1 39 39 39 40 40 40 12 12 12 41 41 41 42 42 42 14 14 14 43 43 43 44 44 44 15 15 15 47 47 47 48 48 48 17 17 17 49 49 49 50 50 50 18 18 18 51 51 51 52 52 52 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 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 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 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 3 3 3 13 13 13 16 16 16 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 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 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 4 5 6 16 39 40 13 45 46 7 21 22 7 21 22 7 21 22 8 23 24 8 23 24 8 23 24 10 25 26 10 25 26 10 25 26 9 27 28 9 27 28 9 27 28 9 29 30 9 29 30 9 29 30 11 33 34 11 33 34 11 33 34 8 31 32 8 31 32 8 31 32 7 31 32 7 31 32 7 31 32 12 35 36 12 35 36 12 35 36 14 37 38 14 37 38 14 37 38 15 41 42 15 41 42 15 41 42 2 45 46 2 45 46 2 45 46 17 43 44 17 43 44 17 43 44 18 47 48 18 47 48 18 47 48 19 49 50 19 49 50 19 49 50 20 51 52 20 51 52 20 51 52 54 55 56 54 55 56 54 55 56 -59.4851 -179.9946 60.7289 179.0323 62.7188 -63.1601 179.876 59.7172 -58.9369 -65.4856 61.4292 176.7403 53.2197 -179.8656 -64.5545 176.1452 -56.94 58.371 66.2121 -171.9738 -52.5438 -53.1348 68.6793 -171.8907 -176.2255 -54.4114 65.0186 56.1314 175.3726 -69.3212 175.2684 -65.4903 49.8158 -61.5556 57.6856 172.9918 -54.368 67.5803 -175.4591 176.2117 -61.8399 55.1206 63.7601 -174.2916 -57.331 54.1957 175.7417 -67.3344 -68.2977 53.2482 170.1721 175.9657 -62.4883 54.4356 -178.6392 -57.3349 61.8151 61.8471 -176.8486 -57.6986 -51.7747 69.5295 -171.3204 54.6891 176.4382 -66.5872 -67.3805 54.3685 171.3432 175.8472 -62.4037 54.5709 -54.586 -176.3298 66.723 -176.1207 62.1356 -54.8117 67.1152 -54.6286 -171.5759 178.4481 -59.9912 57.5202 55.8145 177.3752 -65.1133 -59.9735 61.5872 179.0986 -177.0391 -55.4445 61.0208 61.2416 -177.1638 -60.6986 -55.9894 65.6052 -177.9295 -178.9487 -57.1121 59.0347 59.1344 -179.029 -62.8822 -56.9775 64.8591 -178.9941 -60.8837 57.5121 179.2416 59.7989 178.1947 -60.0758 176.857 -64.7472 56.9824 179.5107 -59.1136 58.3135 57.8334 179.2091 -63.3639 -58.6136 62.7621 -179.8109 -178.7587 59.4899 -56.9317 59.8665 -61.8849 -178.3066 -57.5606 -179.3121 64.2663 -176.98 60.8743 -55.2201 -55.2162 -177.3619 66.5437 60.9213 -61.2244 -177.3188 -179.4563 -58.3286 59.358 -57.5545 63.5732 -178.7402 58.8344 179.9622 -62.3512 -179.9889 -60.2577 60.2821 58.5793 178.3105 -61.1497 -58.5005 61.2307 -178.2295 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 18528 NPrTT= 90628 LenC2= 14106 LenP2D= 42867. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 1.03D-03 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Using GEDIIS/GDIIS optimizer. local minimum Step number 44 out of a maximum of 336 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00173 0.00241 0.00250 0.00319 0.00352 0.00359 0.00381 0.00394 0.00409 0.00468 0.00526 0.00554 0.00569 0.00636 0.00780 0.01069 0.01684 0.01925 0.02144 0.03428 0.03445 0.03446 0.03455 0.03484 0.03503 0.03569 0.03585 0.03782 0.03873 0.03923 0.04251 0.04348 0.04703 0.04794 0.04799 0.04803 0.04809 0.04811 0.04815 0.04848 0.04866 0.04885 0.04914 0.05068 0.05447 0.05531 0.05557 0.05616 0.05834 0.05847 0.06029 0.06215 0.06474 0.07757 0.08076 0.08108 0.08174 0.08280 0.08367 0.08415 0.08455 0.08458 0.08465 0.08478 0.08490 0.08494 0.08571 0.08659 0.08763 0.09134 0.09758 0.11321 0.11946 0.12016 0.12155 0.12248 0.12273 0.12287 0.12303 0.12330 0.12338 0.12463 0.12575 0.12936 0.13068 0.13455 0.14424 0.15863 0.15966 0.16014 0.16171 0.17446 0.17863 0.19505 0.20882 0.21528 0.21771 0.21863 0.21932 0.21993 0.22070 0.22381 0.22459 0.23432 0.25175 0.27126 0.28158 0.28270 0.29177 0.29291 0.29321 0.29350 0.29361 0.29408 0.29476 0.29519 0.29710 0.29886 0.30145 0.30365 0.31896 0.32626 0.33387 0.33630 0.33761 0.33883 0.33987 0.33992 0.33997 0.34003 0.34007 0.34019 0.34026 0.34035 0.34041 0.34050 0.34061 0.34077 0.34094 0.34107 0.34111 0.34126 0.34145 0.34157 0.34223 0.34224 0.34230 0.34254 0.34271 0.34288 0.34301 0.34329 0.34531 0.34617 0.34808 0.34912 0.35901 0.36159 0.40532 0.44988 0.48766 0.53156 RFO step: Lambda=-2.88052975D-08. 1 2 3 0.00143677 0.00000163 0.00000000 0.00000086 0.00000002 0.00000002 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 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 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 2.83336 2.77755 2.77071 1.87812 2.93763 2.92803 2.93351 2.91891 2.09341 2.09662 2.92304 2.09597 2.08789 2.91850 2.09599 2.09904 2.92331 2.09399 2.09244 2.92181 2.09268 2.09254 2.09209 2.09865 2.92042 2.09412 2.09456 2.92009 2.09890 2.09879 2.92037 2.09786 2.09811 2.89597 2.09473 2.09897 2.92039 2.09849 2.09804 2.92067 2.09810 2.09811 2.09836 2.08464 2.92035 2.09813 2.09849 2.92147 2.09822 2.09829 2.91789 2.09646 2.09627 2.08943 2.09109 2.09101 2.05753 1.84416 1.93819 1.79856 1.92163 1.91978 1.92224 1.96066 1.97440 1.92482 1.87398 1.93021 1.90524 1.85002 1.97125 1.88388 1.90023 1.91484 1.91623 1.87470 2.01745 1.88473 1.89519 1.90998 1.90312 1.84567 1.93471 1.91208 1.91377 1.91193 1.92585 1.86416 1.95386 1.91036 1.89878 1.92472 1.90903 1.86476 1.93645 1.92520 1.90455 1.92344 1.90813 1.86451 1.96313 1.90810 1.91742 1.91794 1.89974 1.85434 1.97717 1.90947 1.90871 1.90383 1.90812 1.85238 1.97893 1.90880 1.90410 1.90856 1.90576 1.85350 1.82499 1.93680 1.94479 1.91716 1.93367 1.90552 1.97860 1.90598 1.90821 1.90478 1.90844 1.85367 1.97862 1.90871 1.90515 1.90733 1.90624 1.85362 1.93140 1.93358 1.85203 1.90927 1.93171 1.90525 1.97896 1.90758 1.90604 1.90775 1.90575 1.85356 1.97836 1.90738 1.90924 1.90563 1.90561 1.85347 1.97216 1.90445 1.90488 1.91184 1.91278 1.85397 1.94757 1.93703 1.93612 1.88131 1.88159 1.87741 -1.06527 -3.12005 1.06843 2.97064 0.90464 -1.22282 0.85490 -1.26594 2.95135 -1.04546 1.12647 3.13456 0.93414 3.10606 -1.16902 3.10438 -1.00688 1.00122 1.15656 -3.00660 -0.97676 -0.91113 1.20889 -3.04446 -3.05899 -0.93896 1.09087 0.98512 3.13034 -1.15931 3.12822 -1.00974 0.98379 -1.00850 1.13673 3.13026 -0.97378 1.13825 -3.10438 3.14042 -1.03074 1.00982 1.11150 -3.05965 -1.01909 0.94188 3.08150 -1.16993 -1.16055 0.97907 3.01082 3.06622 -1.07735 0.95440 -2.98238 -0.84673 1.18178 1.16899 -2.97854 -0.95004 -0.84216 1.29350 -2.96118 0.96536 3.10186 -1.13813 -1.14676 0.98974 3.03294 3.08888 -1.05780 0.98539 -0.95510 -3.09262 1.14627 -3.08652 1.05914 -0.98515 1.15078 -0.98674 -3.03103 -3.06374 -0.93563 1.08637 1.08936 -3.06572 -1.04372 -0.93466 1.19345 -3.06773 -3.12111 -0.98620 1.03419 1.03082 -3.11746 -1.09707 -0.98770 1.14721 -3.11559 -3.08926 -0.96149 1.05982 1.05888 -3.09654 -1.07523 -0.96230 1.16547 -3.09641 -1.02955 1.10555 -3.07765 1.04976 -3.09832 -0.99834 -3.12673 -0.99163 1.10836 -3.13536 -1.00230 1.01877 1.01938 -3.13075 -1.10968 -1.00138 1.13167 -3.13044 -3.11164 1.03855 -0.98233 1.03772 -1.09528 -3.11615 -0.98319 -3.11619 1.14613 -3.13893 1.01454 -1.00788 -1.00602 -3.13574 1.12503 1.01478 -1.11494 -3.13736 -3.12961 -0.99826 1.02072 -0.99892 1.13243 -3.13178 1.02051 -3.13133 -1.11235 -3.13882 -1.04015 1.04597 1.01716 3.11583 -1.08124 -1.01039 1.08828 -3.10879 0.00001 -0.00002 -0.00001 0.00004 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 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-0.00003 -0.00001 0.00000 0.00007 0.00001 -0.00002 0.00003 0.00000 0.00001 -0.00002 0.00002 0.00001 0.00000 0.00001 0.00002 -0.00001 0.00002 0.00003 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00023 0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00004 0.00002 -0.00001 0.00001 0.00000 0.00003 0.00000 0.00001 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00004 -0.00004 0.00001 -0.00003 -0.00001 -0.00008 0.00007 0.00003 -0.00001 0.00004 -0.00009 0.00007 -0.00003 0.00001 -0.00003 -0.00005 0.00002 0.00006 -0.00001 0.00000 -0.00008 0.00008 0.00003 -0.00002 0.00001 -0.00001 -0.00010 0.00009 0.00005 0.00001 -0.00003 -0.00001 0.00003 0.00001 0.00001 -0.00006 0.00005 -0.00005 0.00005 0.00002 -0.00007 -0.00001 -0.00001 0.00002 0.00014 -0.00006 -0.00007 0.00003 -0.00005 0.00000 -0.00013 0.00000 0.00010 0.00005 0.00000 -0.00001 0.00015 -0.00001 -0.00004 -0.00004 -0.00005 -0.00003 -0.00005 0.00005 0.00004 -0.00001 0.00000 -0.00003 -0.00014 0.00002 0.00005 0.00008 0.00001 -0.00001 0.00013 -0.00007 0.00001 -0.00006 0.00001 -0.00003 -0.00009 0.00005 0.00017 0.00002 -0.00007 -0.00008 -0.00006 0.00002 0.00004 -0.00004 0.00006 -0.00002 0.00007 0.00003 -0.00007 0.00000 -0.00001 -0.00002 -0.00005 0.00004 -0.00001 0.00005 -0.00003 0.00001 0.00002 -0.00007 0.00003 0.00002 -0.00001 0.00001 0.00022 0.00032 0.00031 -0.00048 -0.00047 -0.00049 0.00039 0.00039 0.00035 0.00029 0.00041 0.00039 0.00022 0.00034 0.00032 0.00025 0.00037 0.00035 -0.00010 -0.00008 -0.00009 -0.00007 -0.00004 -0.00005 -0.00012 -0.00010 -0.00011 0.00012 0.00010 0.00014 0.00018 0.00016 0.00020 0.00015 0.00013 0.00017 -0.00018 -0.00017 -0.00010 -0.00028 -0.00027 -0.00020 -0.00031 -0.00031 -0.00024 -0.00005 -0.00009 -0.00013 0.00000 -0.00005 -0.00009 -0.00004 -0.00009 -0.00013 0.00048 0.00057 0.00050 0.00045 0.00054 0.00047 0.00047 0.00056 0.00048 0.00003 0.00006 0.00006 -0.00002 0.00001 0.00001 0.00000 0.00003 0.00003 0.00004 -0.00001 -0.00002 0.00004 -0.00001 -0.00002 0.00011 0.00006 0.00005 0.00107 0.00104 0.00108 0.00103 0.00100 0.00104 0.00104 0.00101 0.00105 0.00033 0.00038 0.00031 0.00039 0.00044 0.00037 0.00037 0.00042 0.00036 -0.00027 -0.00025 -0.00023 -0.00033 -0.00031 -0.00029 -0.00025 -0.00023 -0.00021 0.00087 0.00089 0.00076 0.00090 0.00092 0.00079 0.00085 0.00088 0.00075 0.00052 0.00048 0.00041 0.00053 0.00049 0.00042 0.00049 0.00045 0.00038 -0.00004 0.00004 0.00002 0.00001 0.00008 0.00007 0.00007 0.00015 0.00014 0.00071 0.00064 0.00069 0.00066 0.00060 0.00064 0.00066 0.00059 0.00064 -0.00035 -0.00029 -0.00026 -0.00027 -0.00020 -0.00018 -0.00030 -0.00024 -0.00021 -0.00038 -0.00038 -0.00040 -0.00043 -0.00043 -0.00045 -0.00045 -0.00045 -0.00047 2.83337 2.77745 2.77065 1.87821 2.93768 2.92811 2.93349 2.91889 2.09341 2.09663 2.92301 2.09596 2.08790 2.91858 2.09600 2.09902 2.92334 2.09399 2.09244 2.92179 2.09270 2.09255 2.09209 2.09866 2.92044 2.09411 2.09458 2.92013 2.09890 2.09878 2.92037 2.09787 2.09811 2.89621 2.09475 2.09896 2.92038 2.09849 2.09804 2.92068 2.09812 2.09811 2.09840 2.08466 2.92034 2.09814 2.09849 2.92150 2.09821 2.09830 2.91791 2.09645 2.09628 2.08942 2.09109 2.09101 2.05749 1.84412 1.93821 1.79854 1.92161 1.91970 1.92231 1.96068 1.97439 1.92485 1.87390 1.93028 1.90521 1.85004 1.97122 1.88383 1.90025 1.91490 1.91622 1.87470 2.01737 1.88481 1.89522 1.90996 1.90313 1.84566 1.93461 1.91217 1.91381 1.91194 1.92582 1.86415 1.95389 1.91038 1.89880 1.92466 1.90907 1.86471 1.93650 1.92522 1.90449 1.92343 1.90812 1.86453 1.96327 1.90804 1.91735 1.91798 1.89969 1.85434 1.97704 1.90947 1.90881 1.90387 1.90812 1.85237 1.97908 1.90878 1.90406 1.90852 1.90571 1.85347 1.82494 1.93685 1.94483 1.91716 1.93367 1.90549 1.97847 1.90600 1.90826 1.90486 1.90845 1.85366 1.97875 1.90864 1.90516 1.90727 1.90625 1.85359 1.93131 1.93364 1.85220 1.90929 1.93164 1.90518 1.97890 1.90761 1.90608 1.90770 1.90582 1.85355 1.97843 1.90740 1.90917 1.90563 1.90560 1.85345 1.97211 1.90449 1.90487 1.91189 1.91274 1.85398 1.94759 1.93696 1.93615 1.88134 1.88158 1.87742 -1.06505 -3.11973 1.06874 2.97016 0.90417 -1.22331 0.85529 -1.26554 2.95170 -1.04517 1.12687 3.13496 0.93436 3.10640 -1.16870 3.10464 -1.00651 1.00158 1.15646 -3.00668 -0.97685 -0.91120 1.20885 -3.04451 -3.05911 -0.93906 1.09077 0.98524 3.13045 -1.15917 3.12839 -1.00958 0.98399 -1.00835 1.13686 3.13043 -0.97396 1.13808 -3.10448 3.14014 -1.03101 1.00962 1.11119 -3.05996 -1.01933 0.94184 3.08141 -1.17007 -1.16055 0.97902 3.01072 3.06617 -1.07744 0.95427 -2.98190 -0.84615 1.18228 1.16943 -2.97800 -0.94957 -0.84169 1.29406 -2.96070 0.96539 3.10192 -1.13807 -1.14678 0.98975 3.03294 3.08888 -1.05777 0.98541 -0.95506 -3.09263 1.14625 -3.08648 1.05913 -0.98517 1.15089 -0.98668 -3.03099 -3.06267 -0.93459 1.08745 1.09039 -3.06472 -1.04268 -0.93362 1.19446 -3.06668 -3.12078 -0.98582 1.03451 1.03120 -3.11702 -1.09670 -0.98733 1.14763 -3.11523 -3.08953 -0.96174 1.05959 1.05855 -3.09685 -1.07551 -0.96255 1.16524 -3.09662 -1.02868 1.10644 -3.07689 1.05066 -3.09740 -0.99754 -3.12588 -0.99075 1.10911 -3.13484 -1.00183 1.01917 1.01991 -3.13026 -1.10925 -1.00089 1.13213 -3.13006 -3.11168 1.03858 -0.98230 1.03773 -1.09520 -3.11608 -0.98312 -3.11604 1.14626 -3.13823 1.01518 -1.00720 -1.00536 -3.13514 1.12567 1.01543 -1.11435 -3.13672 -3.12996 -0.99855 1.02046 -0.99919 1.13222 -3.13196 1.02021 -3.13157 -1.11256 -3.13919 -1.04053 1.04557 1.01674 3.11540 -1.08169 -1.01084 1.08782 -3.10926 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000042 0.000006 0.005518 0.001437 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.807664e-08 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 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 17 18 18 18 19 19 19 20 20 20 3 13 16 53 4 5 6 7 21 22 8 23 24 10 25 26 9 27 28 9 29 30 31 32 11 33 34 12 35 36 14 37 38 16 39 40 15 41 42 17 43 44 45 46 18 47 48 19 49 50 20 51 52 54 55 56 1.4994 1.4698 1.4662 0.9939 1.5545 1.5494 1.5523 1.5446 1.1078 1.1095 1.5468 1.1091 1.1049 1.5444 1.1092 1.1108 1.5469 1.1081 1.1073 1.5462 1.1074 1.1073 1.1071 1.1106 1.5454 1.1082 1.1084 1.5452 1.1107 1.1106 1.5454 1.1101 1.1103 1.5325 1.1085 1.1107 1.5454 1.1105 1.1102 1.5456 1.1103 1.1103 1.1104 1.1031 1.5454 1.1103 1.1105 1.546 1.1103 1.1104 1.5441 1.1094 1.1093 1.1057 1.1066 1.1065 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 16 1 1 1 4 4 5 3 3 3 7 7 21 3 3 3 8 8 23 3 3 3 10 10 25 4 4 4 9 9 27 5 5 5 9 9 29 7 7 7 8 8 31 6 6 6 11 11 33 10 10 10 12 12 35 11 11 11 14 14 37 1 1 1 16 16 39 12 12 12 15 15 41 14 14 14 17 17 43 2 2 2 13 13 45 15 15 15 18 18 47 17 17 17 19 19 49 18 18 18 20 20 51 19 19 19 54 54 55 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 13 53 4 5 6 5 6 6 7 21 22 21 22 22 8 23 24 23 24 24 10 25 26 25 26 26 9 27 28 27 28 28 9 29 30 29 30 30 8 31 32 31 32 32 11 33 34 33 34 34 12 35 36 35 36 36 14 37 38 37 38 38 16 39 40 39 40 40 15 41 42 41 42 42 17 43 44 43 44 44 13 45 46 45 46 46 18 47 48 47 48 48 19 49 50 49 50 50 20 51 52 51 52 52 54 55 56 55 56 56 117.8878 105.6624 111.0501 103.05 110.1011 109.9951 110.136 112.3374 113.1248 110.2838 107.3714 110.5929 109.1622 105.9986 112.9444 107.9383 108.8752 109.712 109.7919 107.4122 115.5914 107.9869 108.5864 109.4337 109.0408 105.7493 110.8506 109.5542 109.6508 109.5455 110.3432 106.8084 111.9477 109.4557 108.7924 110.2784 109.3792 106.843 110.9507 110.3059 109.1228 110.205 109.3279 106.8286 112.4791 109.3261 109.8601 109.89 108.847 106.2461 113.2837 109.4047 109.3609 109.0811 109.3271 106.1336 113.3842 109.366 109.097 109.3522 109.1919 106.1978 104.564 110.9702 111.4284 109.8454 110.7912 109.1784 113.3657 109.2047 109.3323 109.1357 109.3455 106.2073 113.3667 109.361 109.1571 109.282 109.2194 106.2047 110.6613 110.7861 106.1137 109.3932 110.6788 109.1629 113.386 109.2965 109.2082 109.3058 109.1917 106.2014 113.3517 109.2846 109.3913 109.1844 109.1834 106.1958 112.9964 109.117 109.1415 109.5403 109.594 106.2249 111.5876 110.9838 110.9315 107.7914 107.8072 107.5676 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 13 3 3 3 53 53 53 1 1 1 5 5 5 6 6 6 1 1 1 4 4 4 6 6 6 1 1 1 4 4 4 5 5 5 3 3 3 21 21 21 22 22 22 3 3 3 23 23 23 24 24 24 3 3 3 25 25 25 26 26 26 4 4 4 27 27 27 28 28 28 5 5 5 29 29 29 30 30 30 6 6 6 33 33 33 34 34 34 10 10 10 35 35 35 36 36 36 11 11 11 37 37 37 38 38 38 1 1 1 39 39 39 40 40 40 12 12 12 41 41 41 42 42 42 14 14 14 43 43 43 44 44 44 15 15 15 47 47 47 48 48 48 17 17 17 49 49 49 50 50 50 18 18 18 51 51 51 52 52 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 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 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 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 3 3 3 13 13 13 16 16 16 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 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 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 4 5 6 16 39 40 13 45 46 7 21 22 7 21 22 7 21 22 8 23 24 8 23 24 8 23 24 10 25 26 10 25 26 10 25 26 9 27 28 9 27 28 9 27 28 9 29 30 9 29 30 9 29 30 11 33 34 11 33 34 11 33 34 8 31 32 8 31 32 8 31 32 7 31 32 7 31 32 7 31 32 12 35 36 12 35 36 12 35 36 14 37 38 14 37 38 14 37 38 15 41 42 15 41 42 15 41 42 2 45 46 2 45 46 2 45 46 17 43 44 17 43 44 17 43 44 18 47 48 18 47 48 18 47 48 19 49 50 19 49 50 19 49 50 20 51 52 20 51 52 20 51 52 54 55 56 54 55 56 54 55 -61.0355 -178.7659 61.2164 170.2052 51.8321 -70.0625 48.9821 -72.5328 169.0996 -59.9003 64.5417 179.5973 53.5223 177.9644 -66.98 177.8681 -57.6898 57.3658 66.266 -172.2655 -55.9644 -52.204 69.2644 -174.4345 -175.2672 -53.7987 62.5024 56.443 179.3554 -66.4237 179.2335 -57.854 56.3669 -57.7825 65.1299 179.3508 -55.7937 65.2166 -177.8677 179.9327 -59.057 57.8587 63.6844 -175.3053 -58.3896 53.966 176.557 -67.0322 -66.4946 56.0964 172.5072 175.6812 -61.7278 54.6829 -170.8779 -48.5139 67.7109 66.978 -170.658 -54.4332 -48.2519 74.1121 -169.6631 55.3111 177.7236 -65.2101 -65.7044 56.7081 173.7744 176.9798 -60.6076 56.4586 -54.723 -177.1941 65.6766 -176.8447 60.6842 -56.4452 65.935 -56.5361 -173.6654 -175.5393 -53.6076 62.2445 62.4156 -175.6527 -59.8006 -53.552 68.3797 -175.7682 -178.8262 -56.5049 59.2548 59.0615 -178.6172 -62.8575 -56.5912 65.7301 -178.5102 -177.0018 -55.0894 60.723 60.6692 -177.4184 -61.606 -55.1358 66.7766 -177.4111 -58.9891 63.3434 -176.3363 60.1466 -177.5208 -57.2006 -179.1485 -56.8159 63.5043 -179.6429 -57.4277 58.371 58.4062 -179.3786 -63.5798 -57.375 64.8402 -179.3611 -178.2839 59.5043 -56.2831 59.457 -62.7549 -178.5423 -56.3326 -178.5444 65.6682 -179.8476 58.1288 -57.7475 -57.6409 -179.6644 64.4592 58.1425 -63.8811 -179.7574 -179.3135 -57.1961 58.4829 -57.2341 64.8832 -179.4377 58.4707 -179.412 -63.7329 -179.8411 -59.5961 59.9294 58.2791 178.5241 -61.9503 -57.8913 62.3537 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 248.19139999999987 AuxInfo=1/0/N:20,19,18,17,15,14,12,11,9,10,7,8,6,4,5,16,13,3,2,1/E:(11,12)(14,15)/rA:56OOCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s3;s4;s5;s7s8;s6;s10;s11;s1;s12;s14;s2s13;s15;s17;s18;s19;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s2;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7003739 0.0754459 0.0714181 -9.87816 -9.87573 -9.87510 -9.87500 -9.87499 -9.87480 -9.87443 -9.87443 -9.87311 -9.87297 -9.87173 -9.87035 -9.86822 -9.86733 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0.21997 0.08041 0.37927 -0.02125 0.13899 0.01764 0.54295 -0.58703 0.36993 0.07523 0.08806 -0.49299 -0.18965 0.13995 0.12773 0.32663 -0.03453 0.27204 0.11941 -0.09495 0.22303 0.08927 -0.07776 -0.04355 -0.05655 -0.30150 -0.06945 0.10125 -0.12199 -0.03643 0.05549 -0.36726 0.33477 -0.41493 0.69380 0.19357 -0.81872 -0.17127 -0.58592 0.08918 -0.01112 -0.14619 -0.41212 -0.07062 0.56463 0.29320 0.03426 -0.30537 -0.48609 -0.57474 -0.08783 0.39118 -0.29598 0.25775 -1.51666 0.23565 0.82504 0.72794 -0.20301 0.42435 -0.19296 -0.20293 0.53803 -0.17828 -0.35034 0.17471 0.15549 -0.32574 -0.12736 0.13279 -0.04919 0.03565 0.02062 0.15413 0.15952 0.14946 -0.18976 -0.15946 0.28608 -0.08195 0.02434 0.26945 0.07272 0.07865 0.06316 -0.01293 0.05732 0.01807 0.00529 -0.00283 -0.02407 0.04186 -0.02386 0.04497 0.05537 -0.04899 -0.06594 0.03056 0.04192 -0.07853 0.05200 -0.01445 -0.00286 0.00896 -0.00362 0.00489 0.00070 -0.00026 -0.00001 0.00058 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 1 1.2645 1.1442 -1.1971 2.0836 -141.2391 -113.3349 -127.8950 -1.7662 3.4616 0.2001 -13.7495 14.1548 -0.4054 -1.7662 3.4616 0.2001 -28.4629 68.6887 4.6712 -53.4127 -7.3996 -19.9468 -27.7059 7.5165 15.0249 -6.0230 -19043.8787 -1256.6498 -673.3040 -9.3069 -103.8449 -274.0426 94.2552 -38.3398 5.7545 -3162.6180 -3164.5804 -339.0594 12.4944 -65.6199 -36.7398 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.19139999999987 AuxInfo=1/0/N:20,19,18,17,15,14,12,11,9,10,7,8,6,4,5,16,13,3,2,1/E:(11,12)(14,15)/rA:56OOCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s3;s4;s5;s7s8;s6;s10;s11;s1;s12;s14;s2s13;s15;s17;s18;s19;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s2;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7248035 0.0708566 0.0676102 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= 254 254 256 256 256 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 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 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= 18528 NPrTT= 90628 LenC2= 13877 LenP2D= 42225. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 1.13D-03 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 250 251 252 252 252 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -856.166453233720 -856.333104577600 -0.166651343880 -856.735938061678 -0.402833484079 -856.745423090018 -0.009485028339 -856.752356643119 -0.006933553101 -856.752500040752 -0.000143397633 -856.752515441141 -0.000015400389 -856.752089096037 0.000426345105 -856.752089670035 -0.000000573998 -856.752089697479 -0.000000027444 -856.752089805289 -0.000000107810 -856.752089807342 -0.000000002053 -856.752089807668 -0.000000000326 -856.752089807650 0.000000000018 -856.752089807643 0.000000000007 -856.752089808 15 8.535211490181e+02 -5.182378137621e+03 1.877850209104e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699679706. IVT= 243878 IEndB= 243878 NGot= 939524096 MDV= 250017463 LenX= 250017463 LenY= 249943038 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.97499040e-01 4.50158609e-01 -4.70989587e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002140284 0.013628732 0.026072518 -0.029527362 -0.007438827 0.005624333 0.002324899 -0.017891736 -0.020382129 -0.008749386 -0.021300718 -0.002015657 -0.006667814 0.004342171 0.008797435 0.007284127 -0.017595106 0.003771250 -0.003802157 0.004210240 -0.002764480 -0.003579255 -0.000292449 0.001573085 -0.003810066 -0.000222877 0.003083023 0.009211589 -0.000694584 -0.011491425 0.001642493 0.003116191 0.006892435 0.003986561 -0.000582877 -0.004812539 -0.004607226 0.038292783 0.006450891 -0.003334238 -0.000283027 0.005114817 0.000755128 -0.001890748 -0.007808708 0.012861537 -0.004548299 0.003675543 0.002406443 0.001371697 0.005021533 -0.003535197 -0.000178137 -0.004803743 -0.002433199 -0.000319573 0.003879128 0.006032253 0.000259416 -0.001868589 0.004681385 0.007123930 -0.003095683 0.002285866 -0.007325774 -0.002402612 0.002367546 -0.004383091 -0.005498352 0.008458128 0.002411019 -0.000076977 -0.000380633 -0.006715797 -0.001924459 -0.001028726 0.006274169 -0.004460277 -0.000001663 0.006524140 0.003766265 -0.005721487 0.000053479 -0.005705036 0.000395631 -0.005603104 0.005772629 0.000478557 0.006141194 0.001929570 -0.007139596 -0.000297660 0.003160834 0.000067561 -0.008015505 -0.003970312 -0.002996950 0.005686203 0.003843298 -0.002391420 -0.003853787 0.005965756 0.000816545 -0.006955047 -0.004362331 0.000599994 0.004828593 -0.007305401 -0.001813115 0.006868521 0.004382507 -0.000303347 -0.005014517 0.006641775 -0.005990962 -0.002982639 -0.009343489 0.008605886 -0.002865267 -0.008086721 0.001476776 -0.006733591 -0.004432971 0.000488672 0.005188196 -0.006485085 -0.000748185 0.006840986 0.004516896 -0.000221809 -0.005097137 0.006620703 0.014441622 -0.001155651 0.002473905 0.007610445 0.004510895 -0.012689288 -0.000160484 0.005220332 -0.006439415 0.000038768 -0.006767013 -0.004544176 0.000864721 -0.005383495 0.006207494 -0.000369427 0.006707131 0.004930134 -0.000140527 -0.006315766 -0.005355032 -0.001192995 0.005011684 -0.006371909 -0.006482066 0.012500852 0.009941321 0.008140080 0.000495620 -0.001494376 0.000069932 0.005879308 0.004423053 0.000876429 -0.004783685 0.005459042 0.038292783 0.007329115 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -856.785672686477 -856.785708614774 -0.000035928297 -856.785708376228 0.000000238546 -856.785708722014 -0.000000345786 -856.785708723215 -0.000000001201 -856.785708723882 -0.000000000668 -856.785708723961 -0.000000000079 -856.785708723963 -0.000000000002 -856.785708724 8 8.520894745100e+02 -5.125747505383e+03 1.850013419549e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699679706. IVT= 243878 IEndB= 243878 NGot= 939524096 MDV= 250017463 LenX= 250017463 LenY= 249943038 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= 37128 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 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 -18.759151 -18.743984 -9.953246 -9.940603 -9.937419 -9.891890 -9.891683 -9.887507 -9.887198 -9.886663 -9.886183 -9.886044 -9.885410 -9.885392 -9.885130 -9.884472 -9.883695 -9.883239 -9.882798 -9.877198 -0.931338 -0.905583 -0.751594 -0.729354 -0.716617 -0.698746 -0.680713 -0.668633 -0.660587 -0.643381 -0.614824 -0.579022 -0.560057 -0.549647 -0.536798 -0.516248 -0.511072 -0.505744 -0.504163 -0.487417 -0.444781 -0.435262 -0.426049 -0.416299 -0.413428 -0.405897 -0.397697 -0.389970 -0.384446 -0.378124 -0.370895 -0.368161 -0.361839 -0.359405 -0.352187 -0.343778 -0.340616 -0.333617 -0.332166 -0.325721 -0.321033 -0.315055 -0.304607 -0.298441 -0.295354 -0.292273 -0.287718 -0.281401 -0.279594 -0.275628 -0.274467 -0.271279 -0.270645 -0.269199 -0.263971 -0.262390 -0.249975 -0.245639 -0.206065 -0.205505 0.035915 0.070519 0.078093 0.081710 0.086063 0.089562 0.091958 0.095675 0.102156 0.107739 0.110479 0.115088 0.119959 0.123015 0.126627 0.133197 0.139512 0.140703 0.143215 0.145564 0.147350 0.151001 0.153015 0.159083 0.163888 0.168848 0.171984 0.174493 0.176572 0.179696 0.180873 0.183250 0.185463 0.187090 0.188754 0.194444 0.196292 0.199165 0.200408 0.204498 0.207023 0.211107 0.212701 0.218479 0.222564 0.226983 0.230868 0.233907 0.241384 0.243785 0.244302 0.244698 0.250547 0.252111 0.265847 0.273563 0.280054 0.280993 0.293176 0.300165 0.306406 0.308294 0.310007 0.313209 0.314226 0.320491 0.323958 0.330789 0.334232 0.344541 0.348399 0.353186 0.356322 0.365109 0.367803 0.369295 0.378728 0.382847 0.394139 0.397973 0.402033 0.415064 0.423891 0.426679 0.434376 0.445873 0.449230 0.458707 0.475238 0.484121 0.491160 0.492260 0.501014 0.502421 0.512475 0.514580 0.523776 0.532234 0.542307 0.550727 0.555875 0.572719 0.579000 0.597267 0.610616 0.647690 0.664537 0.683665 0.726655 0.750616 0.759043 0.812555 0.831424 0.844831 0.854764 0.873542 0.884652 0.896619 0.901860 0.916266 0.929798 0.944699 0.957382 0.960841 0.970864 0.974143 0.977783 0.990762 1.007051 1.009641 1.017031 1.024858 1.034862 1.044414 1.046963 1.059731 1.071789 1.083256 1.087285 1.094239 1.102319 1.108929 1.116488 1.127293 1.129244 1.133237 1.146220 1.164866 1.169588 1.173297 1.176852 1.177626 1.185393 1.193007 1.198593 1.208621 1.220620 1.228031 1.246100 1.263666 1.276476 1.298121 1.325300 1.340142 1.377818 1.418214 1.440279 1.466003 1.514857 1.582159 1.652241 1.816435 22.454573 22.494432 22.517346 22.555382 22.581134 22.594138 22.607891 22.618055 22.622260 22.644631 22.663948 22.671309 22.681753 22.685764 22.693931 22.697072 22.704036 22.707448 41.494701 41.595482 29.117507 29.119141 15.960933 15.958452 15.959157 15.956397 15.956585 15.956408 15.958073 15.958014 15.958477 15.957474 15.958934 15.957863 15.958117 15.958089 15.958179 15.958164 15.958186 15.957728 2.379623 2.593030 1.415137 1.311911 1.327452 1.375926 1.464048 1.404249 1.527198 1.494385 1.435498 1.441897 1.509069 1.428150 1.471287 1.386148 1.172672 1.208578 1.350745 1.323108 1.307146 1.045842 0.866274 0.921922 1.226448 1.156155 1.086147 0.984569 1.137893 1.048520 1.120213 1.069742 1.163918 1.189026 1.211235 1.174960 1.161049 1.188106 1.217084 1.259983 1.338913 1.155485 1.188484 1.215749 1.316136 1.248873 1.140225 1.240871 1.224341 1.130782 1.163891 1.128709 1.638341 1.017446 1.713225 1.469102 1.560042 1.705742 2.203178 2.206982 1.756651 1.092326 1.309478 1.232828 1.007635 1.251723 1.169122 1.018192 1.313494 1.066280 1.167036 1.126129 1.131080 1.240317 1.167426 1.318257 1.143689 1.169290 1.157574 1.150490 1.275502 1.222021 0.887482 1.293100 1.334346 1.160783 1.071784 1.262926 1.245292 1.242875 0.905557 1.311326 1.300121 1.297543 1.203659 1.233799 1.272196 1.087163 1.308394 1.271257 1.318464 1.416417 1.385700 1.222821 1.219826 1.414888 1.365499 1.384331 1.484276 1.429885 1.267253 1.588971 1.586583 1.413508 1.524007 1.513924 1.488008 1.263894 1.607435 1.416698 1.330985 1.195758 1.036361 1.333574 1.709513 1.435821 1.531897 1.469270 1.726973 1.660980 1.850047 2.209873 1.631816 1.583074 1.824416 1.772226 1.679234 1.602910 1.869349 1.833624 1.846283 1.902825 2.342485 2.435385 1.788970 2.681372 2.006097 2.052146 2.027884 2.383476 2.410496 1.821410 2.273793 2.567798 2.313280 2.228529 2.348435 1.862088 2.294155 1.750572 1.647988 1.770307 1.760445 2.068068 1.819681 2.016710 2.270042 1.959015 2.125341 2.014467 2.167518 2.355209 2.883858 3.008018 2.875520 2.912020 2.506360 2.809254 2.762473 3.012208 3.026575 2.828677 3.083839 3.009620 2.994007 2.809982 2.771969 3.042822 3.071262 2.905559 2.943563 2.983089 2.946293 2.678692 2.967339 2.904588 2.555626 2.774310 2.657487 2.725743 2.710505 2.598579 2.657746 2.711466 2.653319 2.662005 2.630388 2.603776 2.580113 2.662601 2.733065 2.630986 2.594728 2.792714 2.678121 2.681307 2.767868 2.857686 2.856446 2.686195 2.858458 2.820821 2.785200 2.880842 2.805000 2.853154 2.893947 2.898244 2.867061 2.917960 4.728656 5.411780 57.416132 57.412616 57.417428 57.418248 57.414297 57.405074 57.396261 57.410975 57.406795 57.401623 57.392374 57.384197 57.381561 57.372314 57.372460 57.376109 57.389166 57.375744 105.851994 105.842059 8.520894745100D+02 PT19212.100S 2017-05-16T06:20:32.000+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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S 1.13227 0.85939 0.93279 0.95101 1.36076 0.96309 1.13180 0.46099 0.14214 0.33600 1.13230 0.85953 0.94396 0.90359 1.10979 1.12023 1.23187 0.37101 0.33902 0.42059 1.17440 0.81385 0.74145 0.46642 0.90881 0.75382 0.87354 -0.06193 -0.15905 -0.07663 1.17422 0.81412 0.72028 0.65203 0.87300 0.92160 0.89630 0.07621 0.26585 0.17874 1.17422 0.81412 0.72283 0.64298 0.90267 0.89478 0.89338 0.14335 0.20560 0.15811 1.17423 0.81407 0.72032 0.66397 0.87571 0.92037 0.89491 0.05459 0.30466 0.16846 1.17423 0.81420 0.72168 0.62427 0.87830 0.91169 0.89301 0.11262 0.16827 0.10789 1.17423 0.81421 0.72200 0.62292 0.85715 0.93313 0.89182 0.05904 0.19650 0.15753 1.17426 0.81425 0.72537 0.60076 0.90052 0.89319 0.88351 0.14939 0.16141 0.09541 1.17423 0.81415 0.72137 0.61843 0.86410 0.93023 0.88944 0.03648 0.21505 0.13501 1.17426 0.81417 0.72347 0.60785 0.87177 0.91707 0.88500 0.04773 0.21873 0.14323 1.17427 0.81418 0.72471 0.60334 0.86937 0.91861 0.88522 0.05166 0.21070 0.14623 1.17426 0.81412 0.74476 0.58006 0.97409 0.81218 0.86017 0.15290 0.01146 0.11257 1.17427 0.81418 0.72502 0.60220 0.86900 0.91899 0.88441 0.05035 0.21271 0.14568 1.17427 0.81419 0.72524 0.60268 0.86816 0.91988 0.88530 0.05085 0.21799 0.14194 1.17433 0.81417 0.74625 0.60370 0.78265 0.93267 0.90516 0.08738 0.16744 0.15900 1.17427 0.81419 0.72536 0.60160 0.86818 0.91951 0.88474 0.04549 0.20577 0.14372 1.17427 0.81421 0.72628 0.59648 0.86828 0.91941 0.88409 0.03832 0.19904 0.14232 1.17426 0.81426 0.72629 0.58828 0.86453 0.92275 0.88745 0.05280 0.20522 0.13565 1.17422 0.81433 0.72691 0.66850 0.89689 0.92193 0.90311 0.17561 0.23106 0.18888 0.52262 0.25683 0.51740 0.27616 0.51826 0.27596 0.51898 0.25619 0.51806 0.25979 0.52169 0.25309 0.51589 0.24339 0.52035 0.29088 0.52064 0.28804 0.51566 0.25073 0.52048 0.27398 0.51980 0.29432 0.51853 0.25568 0.52168 0.25636 0.51998 0.27878 0.52014 0.28591 0.51969 0.28244 0.51954 0.28087 0.52196 0.27553 0.52294 0.29840 0.51957 0.28145 0.51974 0.28178 0.51942 0.28050 0.51936 0.28058 0.52137 0.28016 0.52328 0.29598 0.51933 0.28671 0.51938 0.28391 0.51911 0.28775 0.51909 0.28958 0.51954 0.28021 0.51956 0.28001 0.50177 0.15350 0.51635 0.26647 0.51568 0.27279 0.51566 0.27237 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 C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.270245 -0.431889 0.565314 -0.572355 -0.552045 -0.591301 -0.406156 -0.428538 -0.398071 -0.398516 -0.403273 -0.398278 -0.236576 -0.396817 -0.400504 -0.372752 -0.382810 -0.362699 -0.371483 -0.701433 0.220554 0.206443 0.205779 0.224823 0.222152 0.225223 0.240716 0.188769 0.191322 0.233612 0.205541 0.185888 0.225784 0.221964 0.201238 0.193948 0.197872 0.199591 0.202511 0.178657 0.198977 0.198487 0.200085 0.200066 0.198461 0.180736 0.193958 0.196714 0.193141 0.191324 0.200255 0.200427 0.344730 0.217176 0.211528 0.211973 0.00000 -9.89189 -9.89168 -9.88751 -9.88720 -9.88666 -9.88618 -9.88604 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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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S 1.13237 0.85938 0.93386 0.95573 1.34248 0.94429 1.12497 0.49243 0.19188 0.37374 1.13237 0.85949 0.94713 0.90775 1.05210 1.12142 1.25998 0.35284 0.35132 0.46501 1.17455 0.81384 0.74221 0.50658 0.89818 0.69675 0.88413 -0.05250 -0.10593 -0.05458 1.17428 0.81415 0.72019 0.65276 0.86455 0.91204 0.88807 0.06550 0.24569 0.16822 1.17427 0.81414 0.72203 0.65688 0.89123 0.89604 0.88047 0.12963 0.20790 0.13981 1.17429 0.81412 0.72004 0.67051 0.86282 0.91342 0.88712 0.04698 0.25595 0.16509 1.17429 0.81421 0.72095 0.63794 0.86921 0.90587 0.88250 0.11118 0.17133 0.11110 1.17429 0.81421 0.72148 0.63708 0.84913 0.92066 0.88633 0.06158 0.19421 0.15079 1.17431 0.81427 0.72340 0.62073 0.89578 0.89053 0.86548 0.15365 0.16886 0.08266 1.17428 0.81419 0.72054 0.63134 0.85564 0.92258 0.88283 0.04220 0.21260 0.14050 1.17431 0.81419 0.72237 0.62647 0.86066 0.91233 0.87788 0.04885 0.20255 0.14627 1.17431 0.81421 0.72331 0.61973 0.85947 0.91420 0.87782 0.05033 0.21211 0.14275 1.17440 0.81418 0.74599 0.60413 0.95542 0.78386 0.85246 0.19267 0.03185 0.11275 1.17431 0.81421 0.72347 0.61888 0.85962 0.91370 0.87764 0.05063 0.20854 0.14390 1.17431 0.81421 0.72354 0.61883 0.85928 0.91412 0.87743 0.04930 0.20829 0.14334 1.17441 0.81421 0.74369 0.61387 0.75397 0.91988 0.91244 0.07401 0.14094 0.18493 1.17431 0.81422 0.72385 0.61782 0.85964 0.91378 0.87745 0.04792 0.20105 0.14278 1.17432 0.81423 0.72486 0.61188 0.85866 0.91369 0.87672 0.03962 0.19979 0.13975 1.17431 0.81428 0.72448 0.60703 0.85318 0.91619 0.87913 0.05082 0.19806 0.13927 1.17427 0.81436 0.72498 0.68413 0.88667 0.91571 0.89606 0.17404 0.23338 0.19295 0.51540 0.28071 0.51220 0.28281 0.51317 0.29415 0.51470 0.25435 0.51284 0.27474 0.51430 0.28249 0.51282 0.27282 0.51470 0.29083 0.51492 0.28898 0.51318 0.28237 0.51521 0.27901 0.51361 0.30211 0.51253 0.26764 0.51559 0.27431 0.51402 0.29459 0.51411 0.29432 0.51393 0.28951 0.51380 0.29307 0.51455 0.27818 0.51401 0.29872 0.51385 0.29457 0.51399 0.29189 0.51381 0.29280 0.51378 0.29477 0.51273 0.28911 0.51504 0.27877 0.51372 0.29615 0.51364 0.29791 0.51355 0.29912 0.51354 0.29816 0.51417 0.29146 0.51421 0.29079 0.48151 0.16804 0.51142 0.27355 0.51093 0.27926 0.51096 0.27942 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 C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.351128 -0.449409 0.496777 -0.505453 -0.512395 -0.510331 -0.398587 -0.409761 -0.389678 -0.396699 -0.385887 -0.388248 -0.267720 -0.384896 -0.382651 -0.332352 -0.372820 -0.353522 -0.356748 -0.696544 0.203889 0.204996 0.192678 0.230958 0.212421 0.203214 0.214357 0.194470 0.196100 0.204452 0.205774 0.184274 0.219832 0.210097 0.191392 0.191564 0.196558 0.193137 0.207267 0.187270 0.191575 0.194122 0.193393 0.191448 0.198162 0.206194 0.190121 0.188442 0.187336 0.188292 0.194366 0.195000 0.350450 0.215030 0.209803 0.209615 0.00000 7.38639500e-01 -8.32677860e-01 -5.44792886e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8774 -2.1165 -1.3847 3.1499 -144.4104 -131.6387 -127.7868 14.8303 4.1953 -3.7941 -9.7984 2.9732 6.8252 14.8303 4.1953 -3.7941 15.4754 -31.6899 5.0654 34.9496 -92.8678 -19.2679 -26.3906 -1.1269 -12.5209 14.7677 -20278.8537 -1594.0625 -694.5815 630.1186 -35.7377 315.6333 -37.2132 0.2648 6.4645 -3781.6779 -3355.1745 -363.4442 -62.5768 70.6182 42.0297 0 -856.7857087 2.749E-9 1.116E-5 -7.2848984,2.2105314,5.074367,11.0259317,3.1191091,-2.8208018 C01 [X(C18H36O2)] 0.7386395 -0.8326779 -0.5447929 @ -0.000006181 0.000029735 0.000008234 0.000015638 0.000013964 -0.000027489 0.000019251 -0.000008324 -0.000021588 -0.000026191 0.000007807 0.000003322 -0.000016991 -0.000006182 0.000018990 -0.000027002 0.000004544 -0.000002669 0.000013388 0.000006037 -0.000015143 0.000010165 0.000011657 -0.000016840 0.000004689 -0.000003339 0.000013949 0.000015119 0.000002902 0.000005696 -0.000005023 0.000001311 -0.000003801 0.000006941 0.000000723 0.000000938 0.000018170 -0.000052903 -0.000020928 0.000005710 0.000002331 0.000009035 -0.000004847 -0.000006348 -0.000014049 -0.000060936 0.000044114 0.000028171 -0.000004094 0.000001598 0.000012616 -0.000006141 -0.000004776 -0.000000854 0.000003015 -0.000001821 -0.000006196 0.000003383 -0.000000792 0.000006657 0.000004720 -0.000004639 -0.000000931 0.000003628 -0.000010151 0.000004691 0.000003835 0.000004189 -0.000001667 0.000000659 0.000002512 0.000001639 0.000006876 -0.000003799 -0.000003465 0.000003648 -0.000008442 0.000004167 -0.000006354 0.000000340 0.000002381 -0.000005176 -0.000000881 0.000000149 -0.000005312 -0.000000600 0.000006871 -0.000000321 0.000002699 0.000003340 0.000000389 0.000003276 0.000001324 0.000002081 0.000000382 -0.000001640 -0.000004652 0.000000030 -0.000002202 -0.000000363 -0.000000432 0.000004713 -0.000002689 -0.000000797 -0.000003352 0.000005211 -0.000002484 0.000000993 0.000001375 0.000001407 0.000001507 -0.000000277 -0.000000400 0.000001861 0.000001245 -0.000001848 -0.000009428 -0.000002222 0.000000737 -0.000003908 -0.000005330 -0.000003117 0.000002167 0.000002990 -0.000003306 -0.000004593 -0.000000358 0.000004103 0.000004357 -0.000000131 0.000001202 0.000002587 0.000019425 0.000002886 -0.000002610 0.000018067 0.000004338 -0.000012367 0.000004203 0.000000164 -0.000004080 0.000000634 -0.000002729 0.000000710 0.000001748 0.000000465 -0.000001762 -0.000003244 0.000002701 0.000004977 0.000002139 0.000000212 0.000002741 -0.000000985 -0.000000629 0.000000767 -0.000003210 -0.000030353 0.000020389 0.000000357 -0.000003907 0.000002048 -0.000001724 0.000002405 -0.000002690 0.000001059 0.000002231 0.000002261 248.19139999999987 AuxInfo=1/0/N:20,19,18,17,15,14,12,11,9,10,7,8,6,4,5,16,13,3,2,1/E:(11,12)(14,15)/rA:56OOCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s3;s4;s5;s7s8;s6;s10;s11;s1;s12;s14;s2s13;s15;s17;s18;s19;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s2;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000051149 EM64L-G09RevD.01 16-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 162 C1[X(C18H36O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 248.19139999999987 0 1 AuxInfo=1/0/N:20,19,18,17,15,14,12,11,9,10,7,8,6,4,5,16,13,3,2,1/E:(11,12)(14,15)/rA:56OOCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s3;s4;s5;s7s8;s6;s10;s11;s1;s12;s14;s2s13;s15;s17;s18;s19;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s2;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17390.inp" -scrdir="/scratch/" chk=000051149-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 000051149 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000098 0.000020 0.040186 0.013611 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.378893e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1566.8589041428 272 624 272 80 80 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 C18H36O2 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 0 248.19139999999987 AuxInfo=1/0/N:20,19,18,17,15,14,12,11,9,10,7,8,6,4,5,16,13,3,2,1/E:(11,12)(14,15)/rA:56OOCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s3;s4;s5;s7s8;s6;s10;s11;s1;s12;s14;s2s13;s15;s17;s18;s19;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s2;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7248035 0.0708566 0.0676102 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= 18528 NPrTT= 90628 LenC2= 13877 LenP2D= 42225. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 1.13D-03 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 251 251 251 253 254 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -856.252353504141 -856.407195824018 -0.154842319878 -856.771052330539 -0.363856506520 -856.777770516331 -0.006718185792 -856.785389381451 -0.007618865120 -856.785533633435 -0.000144251984 -856.785555026589 -0.000021393153 -856.785692465825 -0.000137439237 -856.785692831513 -0.000000365688 -856.785692906741 -0.000000075228 -856.785692975535 -0.000000068794 -856.785692979768 -0.000000004233 -856.785692980136 -0.000000000367 -856.785692980137 -0.000000000002 -856.785692980125 0.000000000013 -856.785692980 15 8.520895311216e+02 -5.125747592634e+03 1.850013464390e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=699680170. IVT= 244342 IEndB= 244342 NGot= 939524096 MDV= 250016999 LenX= 250016999 LenY= 249942574 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= 37128 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= 939523260 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=699452103. 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= 37128 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= 1.54D-14 1.00D-09 XBig12= 1.65D+02 2.10D+00. AX will form 168 AO Fock derivatives at one time. 168 vectors produced by pass 1 Test12= 1.54D-14 1.00D-09 XBig12= 1.26D+01 3.98D-01. 168 vectors produced by pass 2 Test12= 1.54D-14 1.00D-09 XBig12= 3.81D-02 2.07D-02. 166 vectors produced by pass 3 Test12= 1.54D-14 1.00D-09 XBig12= 6.01D-06 1.81D-04. 59 vectors produced by pass 4 Test12= 1.54D-14 1.00D-09 XBig12= 1.99D-10 1.49D-06. 3 vectors produced by pass 5 Test12= 1.54D-14 1.00D-09 XBig12= 8.51D-15 1.28D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 732 with 171 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 201.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 247.517 5.530 184.671 -0.926 -2.429 172.007 302.903 -0.089 311.399 -4.252 -1.705 293.138 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4779.100S 2017-05-16T06:40:45.000+02:00 -18.75915 -18.74398 -9.95324 -9.94060 -9.93742 -9.89189 -9.89168 -9.88750 -9.88720 -9.88666 -9.88618 -9.88604 -9.88541 -9.88539 -9.88513 -9.88447 -9.88369 -9.88324 -9.88280 -9.87720 -0.93134 -0.90558 -0.75159 -0.72935 -0.71662 -0.69875 -0.68071 -0.66863 -0.66059 -0.64338 -0.61482 -0.57902 -0.56006 -0.54965 -0.53680 -0.51625 -0.51107 -0.50574 -0.50416 -0.48742 -0.44478 -0.43526 -0.42605 -0.41630 -0.41343 -0.40590 -0.39770 -0.38997 -0.38445 -0.37812 -0.37090 -0.36816 -0.36184 -0.35940 -0.35219 -0.34378 -0.34062 -0.33362 -0.33217 -0.32572 -0.32103 -0.31505 -0.30461 -0.29844 -0.29535 -0.29227 -0.28772 -0.28140 -0.27959 -0.27563 -0.27447 -0.27128 -0.27064 -0.26920 -0.26397 -0.26239 -0.24997 -0.24564 -0.20606 -0.20551 0.03591 0.07052 0.07809 0.08171 0.08606 0.08956 0.09196 0.09568 0.10216 0.10774 0.11048 0.11509 0.11996 0.12302 0.12663 0.13320 0.13951 0.14070 0.14322 0.14556 0.14735 0.15100 0.15302 0.15908 0.16389 0.16885 0.17199 0.17449 0.17657 0.17970 0.18087 0.18325 0.18546 0.18709 0.18875 0.19444 0.19629 0.19916 0.20041 0.20450 0.20702 0.21111 0.21270 0.21848 0.22257 0.22698 0.23087 0.23391 0.24138 0.24379 0.24430 0.24470 0.25055 0.25211 0.26585 0.27356 0.28006 0.28099 0.29318 0.30017 0.30641 0.30829 0.31001 0.31321 0.31423 0.32049 0.32396 0.33079 0.33423 0.34454 0.34840 0.35319 0.35632 0.36511 0.36780 0.36929 0.37873 0.38285 0.39414 0.39797 0.40203 0.41506 0.42389 0.42668 0.43437 0.44587 0.44923 0.45871 0.47524 0.48412 0.49116 0.49226 0.50102 0.50242 0.51247 0.51458 0.52378 0.53223 0.54231 0.55073 0.55588 0.57272 0.57899 0.59727 0.61062 0.64769 0.66454 0.68367 0.72666 0.75061 0.75905 0.81256 0.83143 0.84483 0.85476 0.87354 0.88465 0.89662 0.90186 0.91627 0.92980 0.94470 0.95738 0.96084 0.97087 0.97414 0.97779 0.99076 1.00705 1.00964 1.01703 1.02486 1.03486 1.04442 1.04696 1.05973 1.07179 1.08326 1.08729 1.09424 1.10232 1.10893 1.11649 1.12730 1.12924 1.13324 1.14622 1.16487 1.16959 1.17330 1.17685 1.17762 1.18539 1.19301 1.19859 1.20862 1.22062 1.22803 1.24610 1.26367 1.27648 1.29812 1.32530 1.34014 1.37782 1.41821 1.44028 1.46600 1.51486 1.58216 1.65224 1.81644 22.45457 22.49443 22.51735 22.55538 22.58114 22.59414 22.60789 22.61806 22.62226 22.64463 22.66395 22.67131 22.68175 22.68577 22.69393 22.69707 22.70404 22.70745 41.49470 41.59548 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 C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.351119 -0.449401 0.496840 -0.505455 -0.512412 -0.510373 -0.398677 -0.409790 -0.389591 -0.396666 -0.385900 -0.388238 -0.267770 -0.384880 -0.382631 -0.332331 -0.372795 -0.353505 -0.356735 -0.696542 0.203896 0.205009 0.192666 0.230946 0.212424 0.203225 0.214380 0.194479 0.196105 0.204462 0.205762 0.184258 0.219826 0.210088 0.191392 0.191565 0.196556 0.193132 0.207273 0.187275 0.191568 0.194112 0.193385 0.191436 0.198158 0.206197 0.190106 0.188432 0.187324 0.188284 0.194362 0.194993 0.350446 0.215031 0.209802 0.209612 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 O O C C C C C C C C C C C C C C C C C C -0.351119 -0.098955 0.496840 -0.096550 -0.088800 -0.094723 0.010182 -0.009223 0.000429 0.033249 -0.002942 0.001450 0.126778 0.000801 0.002191 0.072024 0.005743 0.022103 0.032619 -0.062097 0.00000 7.56990554e-01 -8.09277668e-01 -5.54845937e-01 2.47516782e+02 5.53005769e+00 1.84670890e+02 -9.26041615e-01 -2.42906497e+00 1.72006565e+02 -1.6287 -0.0014 0.0009 0.0013 2.9237 8.2103 15.5557 26.8175 30.9173 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 15.4559 26.7993 30.8032 35.1104 46.2163 56.6360 68.1309 75.8934 82.3943 111.6199 117.2142 120.5198 138.3727 142.7371 146.6775 148.8626 160.7530 202.9056 228.3347 229.2365 240.6580 287.2150 292.4337 300.4167 319.2611 353.0979 376.7326 419.4017 431.4379 455.2556 477.9551 481.1833 486.3483 503.4934 518.5556 611.9884 715.7539 719.5449 722.1911 729.6421 746.7085 766.6937 776.7446 797.0098 832.5154 845.8027 866.4455 874.9229 887.7810 897.2467 907.0541 919.7965 926.9616 952.6412 966.0689 986.3120 997.2073 998.7440 1016.8695 1024.0380 1045.0368 1048.0599 1052.3858 1057.4593 1070.7239 1073.3140 1080.2451 1081.5398 1083.7906 1092.9698 1100.8452 1121.4878 1125.6489 1147.3425 1160.4291 1182.8515 1187.6333 1197.7228 1207.8720 1210.5115 1225.9425 1238.1243 1246.4616 1254.5849 1264.1654 1269.9003 1275.4094 1278.3631 1279.6992 1286.5426 1291.9326 1294.7350 1304.4370 1308.4145 1324.4459 1326.1521 1330.8951 1337.7928 1340.7788 1347.1000 1349.7856 1353.5630 1355.7541 1356.4510 1361.8952 1366.5287 1382.7933 1389.9895 1449.7923 1456.4026 1459.5774 1459.7804 1461.1552 1461.9361 1463.2127 1463.2740 1465.6236 1466.4247 1471.0005 1473.2080 1476.5353 1477.2044 1477.8649 1482.8572 1487.5295 1489.3507 2946.2033 2948.2384 2949.4694 2949.8013 2951.2804 2955.5222 2958.7608 2960.8743 2961.5505 2967.1719 2967.7672 2970.0677 2971.6885 2976.2931 2978.0437 2980.0632 2981.1913 2983.8165 2984.6068 2990.9622 3000.0754 3004.5259 3014.6800 3017.0659 3023.3137 3027.9332 3028.4309 3036.0308 3038.7258 3043.4592 3046.7370 3056.0441 3068.2806 3070.2096 3078.9491 3520.8222 4.2712 3.4526 1.9844 2.9421 3.6342 3.9697 1.8334 3.0047 2.8275 1.6927 3.2884 2.8013 2.8102 2.6525 1.9404 2.2747 3.9359 2.7018 2.0721 1.2197 2.4726 2.5090 2.7936 2.9964 2.7874 2.4350 2.2852 2.3243 2.9197 3.0667 1.5790 2.4928 1.7021 2.3962 2.5294 2.5922 3.2557 1.0600 1.0727 1.1121 1.1910 1.5084 1.4498 1.6515 1.3153 2.1703 1.5423 2.7928 1.9061 1.5576 2.3531 1.4360 1.8515 2.3332 1.2609 4.4363 3.5081 3.0759 1.1912 3.3157 3.2441 1.9891 2.6725 2.2772 1.5865 2.0386 2.0461 2.0140 1.9401 1.7071 1.5594 2.2617 2.3222 1.7085 2.3221 1.8058 1.2568 1.3271 1.2417 1.4714 1.5644 1.3509 1.3844 1.3260 1.2667 1.2461 1.1814 1.2051 1.1580 1.0632 1.1513 1.0964 1.3265 1.2640 1.4073 1.2575 1.4361 1.4251 1.4828 1.4731 1.5287 1.6844 1.6200 1.4503 1.4598 1.5105 1.2501 1.2178 1.0852 1.0834 1.0749 1.0730 1.0790 1.0881 1.0828 1.0688 1.0815 1.0818 1.0812 1.0797 1.0725 1.0574 1.0865 1.0868 1.0896 1.0975 1.0586 1.0586 1.0580 1.0580 1.0593 1.0593 1.0597 1.0638 1.0588 1.0682 1.0587 1.0613 1.0366 1.0595 1.0623 1.0630 1.0959 1.0631 1.0972 1.0993 1.1000 1.0999 1.1037 1.1024 1.0987 1.1045 1.0949 1.1018 1.1045 1.1021 1.1027 1.1001 1.1006 1.0993 1.0969 1.0649 0.0006 0.0015 0.0011 0.0021 0.0046 0.0075 0.0050 0.0102 0.0113 0.0124 0.0266 0.0240 0.0317 0.0318 0.0246 0.0297 0.0599 0.0655 0.0636 0.0378 0.0844 0.1219 0.1408 0.1593 0.1674 0.1789 0.1911 0.2409 0.3202 0.3745 0.2125 0.3401 0.2372 0.3579 0.4007 0.5720 0.9827 0.3234 0.3296 0.3488 0.3912 0.5224 0.5154 0.6181 0.5371 0.9147 0.6822 1.2596 0.8851 0.7388 1.1407 0.7158 0.9373 1.2476 0.6933 2.5427 2.0554 1.8077 0.7257 2.0486 2.0874 1.2873 1.7439 1.5003 1.0716 1.3837 1.4068 1.3880 1.3427 1.2015 1.1134 1.6760 1.7336 1.3251 1.8423 1.4886 1.0445 1.1217 1.0674 1.2703 1.3853 1.2201 1.2672 1.2297 1.1927 1.1840 1.1323 1.1603 1.1173 1.0369 1.1322 1.0829 1.3298 1.2749 1.4545 1.3030 1.4987 1.5027 1.5706 1.5750 1.6410 1.8182 1.7544 1.5723 1.5952 1.6619 1.4084 1.3862 1.3439 1.3539 1.3492 1.3472 1.3573 1.3701 1.3659 1.3483 1.3688 1.3706 1.3784 1.3807 1.3777 1.3595 1.3981 1.4080 1.4205 1.4343 5.4141 5.4214 5.4228 5.4241 5.4360 5.4519 5.4659 5.4948 5.4715 5.5411 5.4937 5.5162 5.3934 5.5298 5.5507 5.5619 5.7385 5.5765 5.7585 5.7941 5.8331 5.8499 5.9099 5.9125 5.9171 5.9662 5.9167 5.9837 6.0088 6.0148 6.0310 6.0534 6.1050 6.1052 6.1266 7.7775 0.2636 0.3454 0.1016 0.3676 1.6598 1.3156 0.0255 0.0210 0.0479 0.0057 1.7740 0.7296 0.2851 0.2064 0.0431 0.2130 1.4382 7.0521 0.3467 0.0730 2.2235 0.0956 2.1358 6.1634 1.0134 2.7648 1.4490 3.0236 0.7295 2.2751 110.8339 14.8382 26.3788 18.4899 25.4291 0.9219 4.2046 17.1854 0.2307 3.1202 1.1208 0.7491 1.0652 4.2444 0.6038 7.0720 0.5447 22.0664 4.6620 5.7607 5.4336 10.5558 27.4460 21.0542 2.5953 1.0268 42.5408 53.0260 2.8138 0.9751 43.3475 2.9327 14.1913 3.7193 0.7331 0.4237 0.2366 0.5129 2.2689 4.7795 0.4571 5.4433 17.4765 2.3648 16.8192 0.3839 9.3471 6.3235 22.2513 3.5839 2.6939 0.6862 2.0480 3.1686 1.9050 2.4458 2.8282 2.8479 0.2122 0.5979 0.2621 0.0508 3.9946 5.3028 5.2930 14.2911 1.4629 1.7062 1.1125 4.0906 1.3006 0.1953 0.1517 0.7293 2.6841 4.1007 24.9990 11.3301 6.2628 0.1714 0.3381 0.1771 3.8225 9.6755 1.0702 0.8154 0.6398 3.3715 1.5855 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