Gaussian 09 GINC-KIMIK2098 CBGUSER 000005839 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 332.22169999999977 0 1 AuxInfo=1/0/N:21,18,15,14,16,23,19,24,12,26,20,17,25,7,6,13,11,22,9,10,8,5,2,4,1,3/CRV:8.3,11.3,12.3,13.3,18.3,23.1,24.1,26.1/rA:54OO1O1O1OCCCCCCCCCCCC3CCC3CC3CC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s9;s1s9;s8s11;s8;s6;s7;s13s14;s10;s15s17;s10;s2s8;s10;s3s13;s19;s17;s4s23s24;s5s22;s6;s7;s9;s11;s12;s12;s13;s14;s14;s15;s15;s16;s16;s18;s18;s19;s19;s20;s21;s21;s21;s23;s23;s24;s1;s26;s26;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28053.inp" -scrdir="/scratch/" chk=000005839.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000005839 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 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 1 1 2 3 4 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 18 18 19 19 19 20 21 21 21 22 23 23 23 24 24 26 26 11 51 20 22 25 26 54 7 8 14 27 9 15 28 12 13 20 10 11 29 17 19 21 12 30 31 32 16 22 33 16 34 35 18 36 37 38 39 18 24 40 41 23 42 43 44 45 46 47 26 25 48 49 25 50 52 53 1.4225 0.9723 1.2265 1.2301 1.2289 1.4118 0.9725 1.5345 1.5342 1.5252 1.1032 1.5738 1.5426 1.0905 1.5342 1.5399 1.5187 1.5771 1.5572 1.1021 1.5341 1.5548 1.5499 1.5476 1.095 1.0974 1.0961 1.5443 1.4987 1.0985 1.5382 1.095 1.0948 1.5281 1.0967 1.0985 1.0948 1.0967 1.5074 1.3432 1.0952 1.0969 1.5178 1.0947 1.1006 1.1038 1.0951 1.0977 1.0929 1.5138 1.5076 1.0942 1.0955 1.4818 1.0846 1.0911 1.0936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 11 26 7 7 7 8 8 14 6 6 6 9 9 15 6 6 6 12 12 13 7 7 7 10 10 11 9 9 9 17 17 19 1 1 1 9 9 12 8 8 8 11 11 31 8 8 8 16 16 22 6 6 6 16 16 34 7 7 7 18 18 36 13 13 13 14 14 38 10 10 18 15 15 15 17 17 40 10 10 10 23 23 42 2 2 8 10 10 10 45 45 46 3 3 13 19 19 19 25 25 48 17 17 25 4 4 23 5 5 5 22 22 52 1 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 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 51 54 8 14 27 14 27 27 9 15 28 15 28 28 12 13 20 13 20 20 10 11 29 11 29 29 17 19 21 19 21 21 9 12 30 12 30 30 11 31 32 31 32 32 16 22 33 22 33 33 16 34 35 34 35 35 18 36 37 36 37 37 14 38 39 38 39 39 18 24 24 17 40 41 40 41 41 23 42 43 42 43 43 8 44 44 45 46 47 46 47 47 13 26 26 25 48 49 48 49 49 25 50 50 23 24 24 22 52 53 52 53 53 107.7169 107.5192 112.7674 119.3512 106.6083 103.6062 108.1189 105.7987 108.2728 110.6636 110.952 112.0373 108.8304 106.0849 108.9521 100.5152 113.5577 115.4896 108.9653 109.2961 111.5734 111.6752 105.5867 116.0348 106.3392 104.6815 105.4346 113.1623 113.3266 110.0351 109.4565 105.4446 110.6116 109.2363 106.9297 113.2065 109.3239 107.2899 112.2251 109.7007 110.1079 108.5328 108.8723 107.262 104.3154 114.45 110.3922 111.8434 107.5142 108.1141 103.8059 111.9008 112.2832 111.0626 110.5924 107.252 113.2748 109.8625 109.3881 108.777 108.8232 106.4846 106.6342 114.3821 109.4888 109.713 110.0801 106.5411 115.1171 124.5685 119.9954 108.9294 110.7223 108.9007 110.7079 111.5273 106.0254 113.6315 111.3812 109.0091 109.8418 107.2843 105.2667 123.4456 120.1858 116.3409 111.644 110.777 113.4856 106.3512 107.3417 106.8584 121.2931 122.4156 116.2913 109.4053 112.1495 109.3054 109.1241 108.5224 108.2612 120.684 122.1208 116.8867 122.0555 120.0314 117.7536 110.6878 108.0697 108.9083 109.7229 109.7785 109.6439 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 51 51 51 54 54 54 8 8 8 14 14 14 27 27 27 7 7 7 14 14 14 27 27 27 7 7 7 8 8 8 27 27 27 6 6 6 15 15 15 28 28 28 6 6 6 9 9 9 28 28 28 6 6 6 13 13 13 20 20 20 6 6 6 12 12 12 20 20 20 6 6 12 12 13 13 7 7 7 11 11 11 29 29 29 7 7 7 10 10 10 29 29 29 9 9 19 19 21 21 9 9 9 17 17 17 21 21 21 9 9 9 17 17 17 19 19 19 1 1 1 9 9 9 30 30 30 8 8 8 22 22 22 33 33 33 8 8 16 16 33 33 6 6 6 34 34 34 35 35 35 7 7 7 36 36 36 37 37 37 10 10 10 24 24 24 10 10 18 18 10 10 10 42 42 42 43 43 43 3 3 3 13 13 13 19 19 48 48 49 49 17 17 50 50 1 1 1 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 11 11 11 26 26 26 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 15 15 15 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 20 20 20 20 20 20 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 22 22 22 22 22 22 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 24 24 24 24 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 25 25 25 25 25 25 25 25 25 25 9 12 30 22 52 53 9 15 28 9 15 28 9 15 28 12 13 20 12 13 20 12 13 20 16 34 35 16 34 35 16 34 35 10 11 29 10 11 29 10 11 29 18 36 37 18 36 37 18 36 37 11 31 32 11 31 32 11 31 32 16 22 33 16 22 33 16 22 33 2 44 2 44 2 44 17 19 21 17 19 21 17 19 21 1 12 30 1 12 30 1 12 30 18 24 18 24 18 24 23 42 43 23 42 43 23 42 43 45 46 47 45 46 47 45 46 47 8 31 32 8 31 32 8 31 32 14 38 39 14 38 39 14 38 39 3 26 3 26 3 26 13 38 39 13 38 39 13 38 39 17 40 41 17 40 41 17 40 41 15 40 41 15 40 41 25 50 25 50 25 48 49 25 48 49 25 48 49 5 52 53 5 52 53 4 24 4 24 4 24 4 23 4 23 -176.3482 58.4028 -57.3988 65.2612 -174.5632 -55.5153 60.5229 -176.3272 -58.8443 -177.5587 -54.4088 63.0742 -57.9755 65.1744 -177.3427 -61.5692 176.6599 60.0713 168.0013 46.2304 -70.3581 56.0429 -65.728 177.6834 -162.4554 77.6997 -42.9761 -36.0913 -155.9361 83.3881 77.5504 -42.2944 -162.9702 174.8964 -53.4183 59.7861 52.582 -175.7328 -62.5283 -64.4084 67.2769 -179.5187 -171.1432 66.9892 -49.5607 -50.2011 -172.0687 71.3814 68.4264 -53.4412 -169.9911 54.9098 -65.8214 176.3557 167.0873 46.3561 -71.4668 -69.4816 169.7871 51.9643 -38.1575 -160.6947 77.0701 -155.1862 82.2766 -39.9586 81.5571 -40.9801 -163.2153 -1.6358 -179.7178 119.9973 -58.0847 -112.9569 68.9611 -55.7575 -176.0685 63.9366 174.8105 54.4995 -65.4953 58.8886 -61.4224 178.5828 -72.8059 50.1664 169.7054 56.577 179.5492 -60.9117 173.4262 -63.6015 55.9376 62.2312 -111.2547 -175.4236 11.0906 -59.9908 126.5234 74.7051 -49.9882 -165.7076 -42.9487 -167.642 76.6386 -160.891 74.4158 -41.3036 76.7856 -164.8875 -44.6854 -165.8457 -47.5188 72.6834 -47.5151 70.8118 -168.986 72.6547 -165.9422 -49.4966 -51.075 70.3281 -173.2263 -171.7742 -50.3711 66.0745 16.7102 -104.7514 135.7777 140.9387 19.4771 -99.9939 -100.5235 138.0149 18.544 87.4257 -92.5475 -30.926 149.1007 -149.1068 30.92 11.7353 136.1183 -106.9465 132.1485 -103.4684 13.4667 -108.8916 15.4915 132.4267 52.2713 -69.6949 174.1049 174.7439 52.7777 -63.4225 -69.6275 168.4063 52.2061 -60.9407 61.0341 178.8335 112.8669 -125.1582 -7.3588 5.7272 179.1492 -167.461 5.9609 57.1905 -64.0356 175.8937 -177.2926 61.4813 -58.5894 -63.3731 175.4008 55.3301 0.591 -118.5916 120.8492 -179.4361 61.3813 -59.1779 144.7036 -39.8888 -92.256 83.1516 25.5153 -159.0771 -175.076 9.4195 11.169 -164.3355 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 324 324 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 54 54 54 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= 22578 NPrTT= 114156 LenC2= 19716 LenP2D= 61957. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 6.45D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 Using GEDIIS/GDIIS optimizer. local minimum Step number 37 out of a maximum of 324 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00150 0.00206 0.00264 0.00300 0.00459 0.00497 0.00539 0.00597 0.00729 0.00784 0.01002 0.01029 0.01190 0.01331 0.01618 0.01657 0.01863 0.01985 0.02216 0.02503 0.02601 0.02807 0.02917 0.03238 0.03452 0.03605 0.03647 0.03801 0.03973 0.04280 0.04411 0.04509 0.04636 0.04666 0.04750 0.04853 0.04900 0.04940 0.05008 0.05057 0.05210 0.05279 0.05361 0.05458 0.05552 0.05612 0.05653 0.05814 0.05852 0.06074 0.06097 0.06174 0.06272 0.06528 0.06986 0.07106 0.07161 0.07327 0.07472 0.07737 0.07773 0.08017 0.08264 0.08426 0.08624 0.08669 0.08882 0.09189 0.09320 0.09883 0.10313 0.11497 0.11740 0.11988 0.12183 0.13162 0.13775 0.14658 0.15314 0.15666 0.15861 0.15969 0.15973 0.16035 0.16097 0.16269 0.16619 0.17097 0.17708 0.18608 0.19287 0.20294 0.20644 0.21779 0.22078 0.22691 0.22885 0.23022 0.23892 0.24877 0.25117 0.25663 0.26080 0.26400 0.26600 0.26858 0.27480 0.27916 0.28454 0.28746 0.28899 0.28957 0.29523 0.29600 0.30022 0.30342 0.30601 0.31135 0.31462 0.31537 0.32512 0.33250 0.33500 0.33605 0.33623 0.33736 0.33846 0.33923 0.33974 0.33997 0.34036 0.34058 0.34068 0.34114 0.34180 0.34247 0.34256 0.34281 0.34326 0.34386 0.34397 0.34450 0.34573 0.34663 0.34725 0.34940 0.35337 0.35438 0.40877 0.44835 0.51702 0.52694 0.54531 0.87069 0.88981 0.92337 RFO step: Lambda=-3.67666718D-08. 1 2 0.00051227 0.00000033 0.00000035 0.00000022 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 2.80324 1.87408 2.37190 2.39334 2.39894 2.73035 1.88885 2.91782 2.94256 2.93586 2.10861 2.96447 2.92944 2.08997 2.91394 2.96433 2.92276 3.00333 2.93028 2.10658 2.90571 2.94550 2.94814 2.93134 2.09777 2.09547 2.09407 2.97751 2.86601 2.10619 2.96292 2.08650 2.08192 2.94671 2.09053 2.09852 2.08681 2.08643 2.85802 2.59421 2.09054 2.08792 2.91383 2.08892 2.09384 2.10714 2.08072 2.09072 2.08085 2.89497 2.89277 2.09790 2.08670 2.79191 2.07480 2.09690 2.10068 1.89903 1.86546 1.96788 2.08794 1.85469 1.83279 1.83679 1.86692 1.88696 1.92688 1.89364 1.94220 1.90923 1.90423 1.90794 1.73747 1.98563 2.02926 1.91351 1.88729 1.95315 1.96603 1.84964 2.01578 1.84367 1.81732 1.82184 1.97497 1.97236 1.91841 1.91277 1.86345 1.88761 1.90319 1.90237 1.97434 1.90434 1.89102 1.91660 1.91502 1.94256 1.90872 1.91310 1.86705 1.81136 2.05226 1.86120 2.00704 1.87231 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0.00005 0.00010 0.00012 0.00006 0.00010 0.00011 0.00005 0.00010 0.00003 0.00005 -0.00001 -0.00005 -0.00003 -0.00009 -0.00003 -0.00001 -0.00007 -0.00005 -0.00007 -0.00008 0.00001 -0.00002 -0.00002 -0.00001 -0.00004 -0.00004 0.00030 0.00011 0.00030 0.00011 0.00039 0.00020 0.00012 0.00012 0.00017 0.00007 0.00008 0.00013 0.00017 0.00018 0.00023 0.00044 0.00025 0.00035 0.00055 0.00036 0.00047 0.00049 0.00030 0.00040 -0.00013 -0.00009 -0.00020 -0.00017 -0.00020 -0.00016 0.00009 0.00016 0.00014 0.00010 0.00016 0.00015 0.00009 0.00015 0.00014 -0.00007 -0.00009 -0.00006 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00003 -0.00045 -0.00047 -0.00044 -0.00026 -0.00028 -0.00025 -0.00034 -0.00036 -0.00033 0.00015 0.00010 0.00010 0.00023 0.00018 0.00018 0.00018 0.00013 0.00013 0.00056 0.00043 0.00051 0.00038 0.00056 0.00044 -0.00015 -0.00008 -0.00012 -0.00016 -0.00009 -0.00013 -0.00016 -0.00008 -0.00013 -0.00004 -0.00004 -0.00003 -0.00004 -0.00005 -0.00004 -0.00002 -0.00002 -0.00001 0.00007 0.00012 0.00006 0.00003 0.00008 0.00002 -0.00003 0.00001 0.00001 0.00005 0.00015 0.00021 0.00018 0.00010 0.00016 0.00013 0.00012 0.00019 0.00015 -0.00006 -0.00005 -0.00020 0.00006 0.00007 -0.00007 -0.00039 -0.00032 -0.00048 -0.00041 -0.00041 -0.00034 0.00036 0.00029 0.00032 0.00025 0.00009 -0.00002 -0.00003 -0.00002 -0.00003 0.00002 0.00012 0.00002 -0.00010 0.00007 0.00001 0.00004 -0.00002 -0.00003 0.00006 -0.00007 0.00017 0.00000 -0.00007 -0.00001 0.00001 -0.00002 -0.00002 -0.00001 -0.00003 0.00000 -0.00003 0.00012 -0.00016 0.00003 -0.00006 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00004 0.00002 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00019 0.00002 -0.00002 -0.00002 0.00003 0.00000 -0.00001 -0.00001 -0.00002 -0.00017 0.00002 0.00006 -0.00006 0.00002 0.00004 -0.00008 -0.00005 -0.00001 -0.00001 0.00005 -0.00001 0.00003 0.00004 0.00002 0.00004 -0.00004 -0.00004 -0.00001 0.00008 -0.00008 -0.00001 0.00006 -0.00001 -0.00004 0.00005 -0.00004 -0.00002 -0.00002 0.00005 -0.00002 -0.00003 -0.00019 0.00007 -0.00003 0.00007 0.00012 -0.00010 -0.00004 -0.00004 0.00011 0.00004 0.00005 -0.00004 0.00012 -0.00003 0.00014 -0.00013 -0.00008 0.00001 0.00002 0.00002 -0.00001 -0.00004 0.00000 0.00009 -0.00007 -0.00002 0.00005 -0.00004 -0.00001 -0.00003 0.00000 -0.00005 0.00004 0.00004 0.00000 0.00003 -0.00001 -0.00001 0.00009 0.00007 -0.00005 -0.00003 -0.00003 -0.00004 -0.00003 0.00005 -0.00004 -0.00002 0.00004 0.00001 0.00002 0.00007 -0.00012 0.00002 0.00006 -0.00002 -0.00003 -0.00003 -0.00001 0.00015 -0.00011 -0.00004 -0.00016 -0.00008 0.00006 0.00003 0.00009 0.00009 0.00002 0.00000 -0.00001 0.00008 0.00003 -0.00010 -0.00013 0.00001 0.00007 0.00007 -0.00010 0.00010 0.00239 0.00257 0.00250 0.00021 0.00021 0.00038 -0.00001 0.00001 0.00003 0.00008 0.00011 0.00013 -0.00004 -0.00001 0.00001 0.00006 0.00008 0.00007 -0.00004 -0.00002 -0.00004 0.00002 0.00004 0.00002 0.00005 0.00005 0.00002 0.00014 0.00014 0.00011 0.00017 0.00016 0.00013 -0.00024 -0.00016 -0.00026 -0.00022 -0.00014 -0.00024 -0.00029 -0.00021 -0.00030 0.00032 0.00025 0.00031 0.00028 0.00021 0.00027 0.00032 0.00025 0.00031 0.00002 -0.00003 -0.00003 0.00004 0.00000 0.00000 -0.00003 -0.00007 -0.00008 -0.00009 -0.00033 -0.00027 -0.00013 -0.00037 -0.00031 -0.00004 -0.00028 -0.00022 0.00008 -0.00020 0.00013 -0.00015 0.00005 -0.00024 0.00012 0.00013 0.00021 0.00011 0.00012 0.00019 0.00014 0.00015 0.00022 0.00060 0.00031 0.00049 0.00069 0.00041 0.00059 0.00067 0.00039 0.00057 -0.00011 -0.00018 -0.00014 -0.00021 -0.00014 -0.00022 0.00003 0.00005 0.00003 0.00001 0.00003 0.00001 -0.00003 -0.00002 -0.00003 -0.00037 -0.00036 -0.00034 -0.00029 -0.00028 -0.00026 -0.00029 -0.00028 -0.00026 -0.00040 -0.00045 -0.00031 -0.00020 -0.00025 -0.00011 -0.00036 -0.00041 -0.00027 0.00016 0.00013 0.00017 0.00038 0.00035 0.00039 0.00027 0.00024 0.00027 0.00073 0.00067 0.00056 0.00050 0.00070 0.00064 -0.00019 -0.00019 -0.00014 -0.00017 -0.00017 -0.00011 -0.00020 -0.00020 -0.00014 -0.00021 -0.00027 -0.00023 -0.00021 -0.00027 -0.00023 -0.00021 -0.00027 -0.00023 0.00015 0.00027 0.00017 0.00022 0.00034 0.00025 -0.00005 0.00007 -0.00013 -0.00001 0.00040 0.00053 0.00044 0.00042 0.00055 0.00046 0.00044 0.00057 0.00048 0.00003 0.00006 -0.00004 0.00009 0.00012 0.00003 -0.00079 -0.00062 -0.00097 -0.00081 -0.00081 -0.00065 0.00068 0.00051 0.00056 0.00040 2.80333 1.87406 2.37187 2.39332 2.39891 2.73037 1.88897 2.91784 2.94246 2.93592 2.10863 2.96450 2.92942 2.08995 2.91399 2.96426 2.92293 3.00333 2.93021 2.10657 2.90572 2.94549 2.94811 2.93133 2.09775 2.09547 2.09404 2.97762 2.86584 2.10622 2.96285 2.08650 2.08191 2.94672 2.09055 2.09852 2.08681 2.08643 2.85801 2.59420 2.09055 2.08794 2.91387 2.08894 2.09385 2.10714 2.08072 2.09073 2.08084 2.89516 2.89279 2.09789 2.08669 2.79194 2.07480 2.09689 2.10067 1.89901 1.86529 1.96790 2.08799 1.85463 1.83280 1.83684 1.86684 1.88691 1.92687 1.89363 1.94225 1.90922 1.90426 1.90798 1.73749 1.98567 2.02922 1.91347 1.88728 1.95324 1.96595 1.84963 2.01583 1.84366 1.81727 1.82189 1.97493 1.97235 1.91840 1.91282 1.86343 1.88758 1.90300 1.90243 1.97430 1.90442 1.89114 1.91650 1.91498 1.94252 1.90883 1.91314 1.86710 1.81132 2.05237 1.86117 2.00718 1.87218 1.84881 1.83260 1.94693 1.92416 1.94854 1.91716 1.89421 1.97896 1.91205 1.90217 1.90951 1.88808 1.86979 1.83828 1.92238 1.93959 1.92068 1.96429 1.87903 2.00962 2.14796 2.11868 1.88403 1.90564 1.91713 1.94261 1.93581 1.87862 1.99744 1.92161 1.87122 1.93271 1.88619 1.84711 2.18276 2.10559 1.99153 1.91472 1.91578 1.97558 1.90261 1.86344 1.88990 2.16046 2.06390 2.05863 1.93367 1.93829 1.95023 1.87863 1.89709 1.86297 2.16035 2.10136 2.01896 2.13049 2.12974 2.02107 1.95285 1.91321 1.92474 1.90826 1.89141 1.87144 -3.08927 1.04051 -1.02082 0.11203 2.23205 -1.99459 1.00592 3.13425 -1.06299 -3.11003 -0.98170 1.10425 -0.99757 1.13076 -3.06648 -1.07429 3.07416 1.07106 2.90715 0.77242 -1.23068 0.93992 -1.19482 3.08527 -2.72199 1.44781 -0.65801 -0.49107 -2.60446 1.57291 1.45484 -0.65855 -2.76437 3.06185 -0.91561 1.06058 0.94301 -3.03446 -1.05826 -1.16239 1.14333 3.11953 -2.97649 1.16813 -0.87253 -0.88113 -3.01969 1.22283 1.22719 -0.91138 -2.95204 0.99986 -1.09863 3.12146 2.94867 0.85018 -1.21292 -1.18789 2.99681 0.93371 -0.75673 -2.99528 1.21718 -2.80230 1.24233 -0.82839 1.32066 -0.91789 -2.98862 0.39393 -2.83492 2.53627 -0.69257 -1.51850 1.53584 -1.00725 -3.09264 1.07002 2.99551 0.91012 -1.21041 0.99768 -1.08771 3.07495 -1.18846 0.92117 3.02754 1.08587 -3.08769 -0.98131 3.09880 -1.07476 1.03161 1.11563 -1.90110 -3.04439 0.22207 -1.00158 2.26487 1.26856 -0.92159 -2.92308 -0.76048 -2.95062 1.33108 -2.83390 1.25914 -0.74235 1.29604 -2.89691 -0.78321 -2.96331 -0.87307 1.24063 -0.88626 1.20398 -2.96551 1.15003 -3.03093 -0.98906 -0.95083 1.15139 -3.08993 -3.06473 -0.96251 1.07936 0.47211 -1.59833 2.60401 2.73819 0.66775 -1.41308 -1.49384 2.71890 0.63806 -0.12524 3.03793 -2.26684 0.89633 1.95204 -1.16798 0.00734 2.07892 -2.10854 2.11967 -2.09194 0.00379 -2.06137 0.01022 2.10594 0.91087 -1.20331 3.02361 3.05084 0.93665 -1.11961 -1.20104 2.96796 0.91169 -1.07658 1.01443 3.10555 1.94245 -2.24973 -0.15861 0.10999 -3.11120 -2.89915 0.16284 0.97088 -1.11598 3.08914 -3.12799 1.06833 -1.00973 -1.11229 3.08403 1.00596 -0.08113 -2.20401 2.04475 3.04010 0.91722 -1.11720 2.59060 -0.61573 -1.57027 1.50659 0.44133 -2.76500 -3.10884 0.09746 0.10893 -2.96796 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000006 0.002743 0.000512 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.119792e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 1 1 2 3 4 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 18 18 19 19 19 20 21 21 21 22 23 23 23 24 24 26 26 11 51 20 22 25 26 54 7 8 14 27 9 15 28 12 13 20 10 11 29 17 19 21 12 30 31 32 16 22 33 16 34 35 18 36 37 38 39 18 24 40 41 23 42 43 44 45 46 47 26 25 48 49 25 50 52 53 1.4834 0.9917 1.2552 1.2665 1.2695 1.4448 0.9995 1.544 1.5571 1.5536 1.1158 1.5687 1.5502 1.106 1.542 1.5687 1.5467 1.5893 1.5506 1.1148 1.5376 1.5587 1.5601 1.5512 1.1101 1.1089 1.1081 1.5756 1.5166 1.1145 1.5679 1.1041 1.1017 1.5593 1.1063 1.1105 1.1043 1.1041 1.5124 1.3728 1.1063 1.1049 1.5419 1.1054 1.108 1.1151 1.1011 1.1064 1.1011 1.532 1.5308 1.1102 1.1042 1.4774 1.0979 1.1096 1.1116 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 11 26 7 7 7 8 8 14 6 6 6 9 9 15 6 6 6 12 12 13 7 7 7 10 10 11 9 9 9 17 17 19 1 1 1 9 9 12 8 8 8 11 11 31 8 8 8 16 16 22 6 6 6 16 16 34 7 7 7 18 18 36 13 13 13 14 14 38 10 10 18 15 15 15 17 17 40 10 10 10 23 23 42 2 2 8 10 10 10 45 45 46 3 3 13 19 19 19 25 25 48 17 17 25 4 4 23 5 5 5 22 22 52 1 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 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 51 54 8 14 27 14 27 27 9 15 28 15 28 28 12 13 20 13 20 20 10 11 29 11 29 29 17 19 21 19 21 21 9 12 30 12 30 30 11 31 32 31 32 32 16 22 33 22 33 33 16 34 35 34 35 35 18 36 37 36 37 37 14 38 39 38 39 39 18 24 24 17 40 41 40 41 41 23 42 43 42 43 43 8 44 44 45 46 47 46 47 47 13 26 26 25 48 49 48 49 49 25 50 50 23 24 24 22 52 53 52 53 53 108.8065 106.8828 112.7511 119.63 106.2661 105.0109 105.2404 106.9665 108.1149 110.402 108.4978 111.2796 109.3909 109.1044 109.3168 99.5499 113.7682 116.2681 109.6361 108.1335 111.9075 112.6454 105.9764 115.4956 105.6345 104.1245 104.3836 113.1573 113.0081 109.917 109.5937 106.7678 108.1522 109.0448 108.9975 113.1213 109.1108 108.3477 109.8128 109.7226 111.3007 109.3616 109.6127 106.9741 103.7833 117.5856 106.6386 114.9952 107.2755 105.9339 104.9995 111.55 110.2449 111.6435 109.8478 108.5298 113.3811 109.5564 108.9878 109.4044 108.1813 107.1317 105.3277 110.1445 111.1334 110.0441 112.5429 107.6609 115.1409 123.0693 121.392 107.9423 109.1809 109.8464 111.3052 110.9157 107.6395 114.4465 110.0976 107.2154 110.7376 108.0687 105.8308 125.0615 120.6371 114.1131 109.7042 109.7626 113.1936 109.0135 106.769 108.2836 123.7768 118.2593 117.9528 110.8005 111.0607 111.7366 107.6359 108.6906 106.7355 123.778 120.399 115.6781 122.0634 122.0238 115.8041 111.8976 109.6184 110.2755 109.3312 108.3755 107.2199 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 51 51 51 54 54 54 8 8 8 14 14 14 27 27 27 7 7 7 14 14 14 27 27 27 7 7 7 8 8 8 27 27 27 6 6 6 15 15 15 28 28 28 6 6 6 9 9 9 28 28 28 6 6 6 13 13 13 20 20 20 6 6 6 12 12 12 20 20 20 6 6 12 12 13 13 7 7 7 11 11 11 29 29 29 7 7 7 10 10 10 29 29 29 9 9 19 19 21 21 9 9 9 17 17 17 21 21 21 9 9 9 17 17 17 19 19 19 1 1 1 9 9 9 30 30 30 8 8 8 22 22 22 33 33 33 8 8 16 16 33 33 6 6 6 34 34 34 35 35 35 7 7 7 36 36 36 37 37 37 10 10 10 24 24 24 10 10 18 18 10 10 10 42 42 42 43 43 43 3 3 3 13 13 13 19 19 48 48 49 49 17 17 50 1 1 1 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 11 11 11 26 26 26 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 15 15 15 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 20 20 20 20 20 20 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 22 22 22 22 22 22 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 24 24 24 24 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 25 25 25 25 25 25 25 25 25 9 12 30 22 52 53 9 15 28 9 15 28 9 15 28 12 13 20 12 13 20 12 13 20 16 34 35 16 34 35 16 34 35 10 11 29 10 11 29 10 11 29 18 36 37 18 36 37 18 36 37 11 31 32 11 31 32 11 31 32 16 22 33 16 22 33 16 22 33 2 44 2 44 2 44 17 19 21 17 19 21 17 19 21 1 12 30 1 12 30 1 12 30 18 24 18 24 18 24 23 42 43 23 42 43 23 42 43 45 46 47 45 46 47 45 46 47 8 31 32 8 31 32 8 31 32 14 38 39 14 38 39 14 38 39 3 26 3 26 3 26 13 38 39 13 38 39 13 38 39 17 40 41 17 40 41 17 40 41 15 40 41 15 40 41 25 50 25 50 25 48 49 25 48 49 25 48 49 5 52 53 5 52 53 4 24 4 24 4 24 4 23 4 -177.1391 59.4697 -58.6321 6.4066 127.875 -114.3031 57.6355 179.5786 -60.9064 -178.1965 -56.2533 63.2616 -57.1546 64.7886 -175.6965 -61.5558 176.1318 61.3637 166.5697 44.2574 -70.5107 53.8519 -68.4605 176.7715 -155.9614 82.9507 -37.702 -28.1444 -149.2324 90.1149 83.3464 -37.7415 -158.3942 175.4448 -52.4517 60.7817 54.0432 -173.8533 -60.6199 -66.5837 65.5198 178.7533 -170.5583 66.9148 -50.0099 -50.5011 -173.0279 70.0473 70.2943 -52.2326 -169.1574 57.287 -62.9453 178.8483 168.9438 48.7115 -69.4949 -68.0592 171.7085 53.5021 -43.3521 -171.5983 69.7546 -160.5523 71.2015 -47.4455 75.6707 -52.5755 -171.2225 22.5654 -162.4174 145.3099 -39.6729 -87.0061 88.0111 -57.718 -177.2026 61.2959 171.6239 52.1393 -69.3623 57.1548 -62.3298 176.1687 -68.128 52.7611 173.4372 62.176 -176.935 -56.2589 177.5094 -61.6016 59.0745 63.9273 -108.9146 -174.4226 12.7355 -57.378 129.7801 72.681 -52.8061 -167.4818 -43.5726 -169.0597 76.2645 -162.3687 72.1442 -42.5316 74.279 -165.9599 -44.855 -169.7685 -50.0074 71.0976 -50.7621 68.999 -169.896 65.9149 -173.6339 -56.6516 -54.467 65.9842 -177.0335 -175.5755 -55.1243 61.858 27.0403 -91.5854 149.1893 156.865 38.2393 -80.986 -85.6063 155.7681 36.5428 -7.2178 174.0222 -129.9125 51.3275 111.8033 -66.9567 0.4312 119.1241 -120.8029 121.4577 -119.8494 0.2235 -118.0962 0.5967 120.6697 52.2015 -68.9295 173.2532 174.8125 53.6815 -64.1358 -68.8022 170.0668 52.2494 -61.6921 58.107 177.9248 111.2813 -128.9196 -9.1017 6.3048 -178.2628 -166.1015 9.3309 55.6042 -63.9714 176.9695 -179.245 61.1794 -57.8798 -63.7552 176.6691 57.61 -4.6498 -126.2836 117.1576 174.18 52.5462 -64.0125 148.4759 -35.2427 -89.9141 86.3674 25.3331 -158.3854 -178.1622 5.5548 6.2088 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 332.22169999999977 AuxInfo=1/0/N:21,18,15,14,16,23,19,24,12,26,20,17,25,7,6,13,11,22,9,10,8,5,2,4,1,3/CRV:8.3,11.3,12.3,13.3,18.3,23.1,24.1,26.1/rA:54OO1O1O1OCCCCCCCCCCCC3CCC3CC3CC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s9;s1s9;s8s11;s8;s6;s7;s13s14;s10;s15s17;s10;s2s8;s10;s3s13;s19;s17;s4s23s24;s5s22;s6;s7;s9;s11;s12;s12;s13;s14;s14;s15;s15;s16;s16;s18;s18;s19;s19;s20;s21;s21;s21;s23;s23;s24;s1;s26;s26;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4548114 0.1150614 0.1088685 -9.99990 -9.99100 -9.97063 -9.97013 -9.96852 -9.93681 -9.92887 -9.92670 -9.92653 -9.92260 -9.91905 -9.91033 -9.90020 -9.89860 -9.89840 -9.89776 -9.89736 -9.89522 -9.89478 -9.88956 -9.87545 -0.99773 -0.98122 -0.97049 -0.96053 -0.95337 -0.81813 -0.79434 -0.74443 -0.73491 -0.71661 -0.70397 -0.68584 -0.67021 -0.66051 -0.64352 -0.60533 -0.58957 -0.58471 -0.57522 -0.55109 -0.54239 -0.52542 -0.50897 -0.50272 -0.49308 -0.48746 -0.47438 -0.46407 -0.45705 -0.44583 -0.43821 -0.43060 -0.42471 -0.42136 -0.41824 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0.43283 0.44011 0.44352 0.45075 0.45679 0.46742 0.47121 0.47338 0.48264 0.48580 0.49330 0.49749 0.50865 0.51456 0.52194 0.52425 0.52968 0.54011 0.55211 0.55660 0.56375 0.56495 0.57628 0.58448 0.59377 0.59789 0.60746 0.60957 0.62452 0.62629 0.63661 0.65633 0.66677 0.67965 0.68693 0.69842 0.72795 0.74241 0.74654 0.75651 0.76913 0.77894 0.78808 0.79693 0.81616 0.83505 0.84537 0.84816 0.85086 0.86769 0.87363 0.87965 0.88919 0.89612 0.91832 0.93067 0.93353 0.94582 0.95086 0.95574 0.96333 0.98660 0.99689 0.99947 1.00483 1.01780 1.02364 1.03021 1.04492 1.04830 1.06467 1.07644 1.08912 1.09016 1.10889 1.11459 1.12325 1.13440 1.13822 1.14036 1.16488 1.18422 1.18991 1.19551 1.20676 1.20990 1.22010 1.23447 1.24070 1.26190 1.27709 1.30633 1.31183 1.33039 1.33846 1.35012 1.38864 1.41760 1.44463 1.45789 1.50306 1.57582 1.59925 1.65909 1.66436 1.70128 1.71667 1.77620 1.83843 22.37244 22.43022 22.49886 22.52888 22.55919 22.58066 22.58752 22.60106 22.61139 22.63549 22.64065 22.65460 22.67289 22.68831 22.69830 22.70167 22.72640 22.73863 22.75960 22.77323 22.78317 41.48328 41.53221 41.54369 41.55797 41.57179 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 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-0.00256 0.00961 -0.00559 -0.00606 0.00639 -0.00726 0.00128 0.00233 -0.01594 0.00466 0.00859 -0.00277 0.00020 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 1 -3.1676 1.4580 2.8863 4.5266 -201.4736 -148.2233 -159.6315 -6.6244 -31.8189 -6.5414 -31.6975 21.5528 10.1447 -6.6244 -31.8189 -6.5414 -199.8352 -7.0668 11.5934 38.8634 -60.4378 -8.8919 -42.9769 9.4183 -6.7427 -11.8874 -11787.2501 -1965.5136 -1309.7871 -50.0653 -1028.7905 107.5051 -28.2153 -41.1166 -24.5134 -2161.2911 -1970.6853 -529.5678 -69.4469 19.3794 -71.7166 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 332.22169999999977 AuxInfo=1/0/N:21,18,15,14,16,23,19,24,12,26,20,17,25,7,6,13,11,22,9,10,8,5,2,4,1,3/CRV:8.3,11.3,12.3,13.3,18.3,23.1,24.1,26.1/rA:54OO1O1O1OCCCCCCCCCCCC3CCC3CC3CC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s9;s1s9;s8s11;s8;s6;s7;s13s14;s10;s15s17;s10;s2s8;s10;s3s13;s19;s17;s4s23s24;s5s22;s6;s7;s9;s11;s12;s12;s13;s14;s14;s15;s15;s16;s16;s18;s18;s19;s19;s20;s21;s21;s21;s23;s23;s24;s1;s26;s26;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4510689 0.1085080 0.1052884 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= 296 296 296 297 298 MxSgAt= 54 MxSgA2= 54. 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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= 22578 NPrTT= 114156 LenC2= 19571 LenP2D= 61265. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 5.56D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 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= 302 302 304 304 304 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1190.96825406460 -1191.15785401504 -0.189599950446 -1191.35826429657 -0.200410281521 -1190.05459239732 1.303671899243 -1191.41675807551 -1.362165678191 -1191.54491323171 -0.128155156193 -1191.54647370637 -0.001560474660 -1191.54685775207 -0.000384045708 -1191.54688685150 -0.000029099427 -1191.54689535372 -0.000008502216 -1191.54703430765 -0.000138953932 -1191.54703476087 -0.000000453219 -1191.54703477761 -0.000000016744 -1191.54703530450 -0.000000526888 -1191.54703532997 -0.000000025472 -1191.54703533131 -0.000000001340 -1191.54703533141 -0.000000000099 -1191.54703533145 -0.000000000046 -1191.54703533141 0.000000000048 -1191.54703533 19 1.187364688937e+03 -7.928345025185e+03 2.975532454205e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1270578739. IVT= 322650 IEndB= 322650 NGot= 2818572288 MDV= 1563920898 LenX= 1563920898 LenY= 1563820601 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= 50086 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.24622182e+00 5.73632032e-01 1.13554299e+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 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.003339380 -0.013883977 -0.029183062 0.003819865 -0.027692057 -0.026808151 -0.030328213 -0.016861432 -0.023752183 0.049779049 0.010504204 0.032230920 -0.013249755 0.025102996 -0.012584650 0.009854238 -0.006870840 -0.010832572 0.010089233 0.002703403 0.003018525 0.011331736 0.009949847 0.007948634 -0.007020776 -0.005964837 -0.005138277 0.003824319 0.007486221 -0.005287713 0.004741757 -0.004618815 0.021584998 0.002779491 -0.001419842 0.002489484 -0.011386111 -0.007518151 0.008452239 0.003350671 -0.010854539 0.000795788 -0.007111393 0.002759306 0.002185546 -0.001786804 -0.013321571 0.007600498 -0.019793056 -0.012424251 -0.013176346 0.007265467 0.000016372 -0.002742055 -0.005475992 -0.002303477 -0.000761972 0.001510437 0.011854547 0.008751000 0.000543345 -0.003565649 -0.004812347 0.022173308 0.011765925 0.016971502 0.003264762 0.004401787 -0.005285643 0.006395974 0.020935298 0.007970379 -0.027110241 -0.018340619 -0.013919325 -0.003055847 -0.005801988 0.000222614 0.001204854 0.005862399 0.006021184 -0.006108490 0.001223522 -0.006652196 0.001649505 0.002293496 0.007307228 0.006726077 0.008140434 0.009537053 -0.000714286 0.000371488 0.007485673 -0.003354066 0.009723527 -0.002996317 0.006730624 0.007296946 0.003405326 0.003380939 -0.004328119 0.003228714 0.001546252 -0.000270895 -0.005465551 -0.004745534 -0.004656217 -0.001422159 0.001443212 0.000679932 0.008043076 -0.006095218 0.004606292 -0.003916212 -0.002402096 -0.000797080 0.005716577 -0.003249043 -0.000829947 -0.007812723 0.005433758 -0.002116320 0.002904531 -0.006745707 0.003388745 -0.003129372 0.002469655 -0.002507376 -0.004630767 -0.007047938 0.008833188 -0.000723804 -0.004364737 0.003660785 0.001083172 0.007197808 -0.002301002 0.000867816 -0.005070857 -0.003363846 -0.001580451 -0.005948581 0.000505912 0.006233731 0.002932464 0.004822436 0.004930988 0.005644092 -0.005207748 0.001743906 -0.009331131 0.012243049 -0.008353989 0.006054636 0.006312417 -0.000666888 0.009829310 -0.000849712 0.014209636 -0.014810348 -0.008774165 -0.001306011 0.049779049 0.010410204 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1191.58206335655 -1191.58209694352 -0.000033586961 -1191.58262583055 -0.000528887036 -1191.58262334856 0.000002481987 -1191.58262722708 -0.000003878519 -1191.58262746486 -0.000000237774 -1191.58262755507 -0.000000090210 -1191.58262756554 -0.000000010470 -1191.58262756670 -0.000000001166 -1191.58262756682 -0.000000000117 -1191.58262756688 -0.000000000055 -1191.58262757 11 1.185717364620e+03 -7.857966206008e+03 2.941175221177e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1270578739. IVT= 322650 IEndB= 322650 NGot= 2818572288 MDV= 1563920898 LenX= 1563920898 LenY= 1563820601 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= 50086 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.796736 -18.784115 -18.768048 -18.766597 -18.740727 -10.021077 -9.990908 -9.977141 -9.973877 -9.970398 -9.949348 -9.939635 -9.933103 -9.931995 -9.924689 -9.923589 -9.923373 -9.920310 -9.913000 -9.909640 -9.909265 -9.904869 -9.904728 -9.904030 -9.903598 -9.883199 -0.994654 -0.961812 -0.950422 -0.935854 -0.932544 -0.812575 -0.792944 -0.746437 -0.732627 -0.710211 -0.705529 -0.682865 -0.670426 -0.656362 -0.641549 -0.605646 -0.591138 -0.585803 -0.572273 -0.554362 -0.544062 -0.523762 -0.509590 -0.505259 -0.493569 -0.481734 -0.467177 -0.456069 -0.447776 -0.442683 -0.434793 -0.426572 -0.422608 -0.417792 -0.415827 -0.404758 -0.403124 -0.398047 -0.394025 -0.385823 -0.380121 -0.372940 -0.365671 -0.362793 -0.358435 -0.355310 -0.347634 -0.346811 -0.344512 -0.338032 -0.334690 -0.330675 -0.325019 -0.322218 -0.319930 -0.314387 -0.310220 -0.304652 -0.302506 -0.296965 -0.290561 -0.288049 -0.282267 -0.271828 -0.261417 -0.244747 -0.242229 -0.229592 -0.227554 -0.204770 -0.188173 -0.099254 -0.086365 -0.077593 0.012616 0.015905 0.035729 0.050627 0.056100 0.064216 0.070243 0.079643 0.082209 0.083586 0.092585 0.098921 0.101925 0.107031 0.110522 0.114387 0.119618 0.120977 0.124776 0.125772 0.127490 0.131079 0.133398 0.137524 0.141346 0.144235 0.146330 0.149335 0.153675 0.156094 0.163356 0.167764 0.170936 0.173251 0.181161 0.185239 0.186943 0.190454 0.192278 0.200482 0.202189 0.205887 0.213623 0.219386 0.222553 0.224991 0.229273 0.233215 0.239079 0.244138 0.245685 0.260397 0.264792 0.267441 0.273917 0.276273 0.282129 0.289154 0.294275 0.302259 0.308796 0.309297 0.313624 0.319247 0.330935 0.333979 0.340368 0.343190 0.350229 0.355607 0.359888 0.363740 0.366761 0.370593 0.376728 0.382663 0.392302 0.399182 0.408451 0.409530 0.416116 0.420343 0.423119 0.431123 0.437187 0.439909 0.446682 0.456970 0.463620 0.468609 0.474486 0.480631 0.490097 0.491382 0.505400 0.509925 0.512178 0.515616 0.524082 0.528652 0.541567 0.547010 0.550253 0.558104 0.574596 0.577485 0.588990 0.594467 0.607523 0.609673 0.624997 0.642243 0.653820 0.665828 0.671041 0.680459 0.693744 0.710334 0.726676 0.738586 0.754889 0.761890 0.787729 0.790593 0.805273 0.817969 0.825846 0.835161 0.849614 0.853968 0.862855 0.875313 0.876498 0.888462 0.897413 0.910952 0.916463 0.925023 0.935471 0.945345 0.953176 0.958826 0.963677 0.973584 0.991347 0.997911 1.007332 1.010282 1.019993 1.026375 1.034219 1.046057 1.055239 1.080592 1.086453 1.088875 1.109101 1.115226 1.119183 1.128523 1.139786 1.152236 1.160312 1.174602 1.183622 1.196736 1.198930 1.212202 1.225145 1.239828 1.245680 1.262505 1.272304 1.291583 1.304565 1.329573 1.338536 1.376055 1.391732 1.433306 1.451517 1.479907 1.552362 1.589824 1.614589 1.634376 1.674572 1.702376 1.797045 1.805779 22.361917 22.417819 22.497832 22.518933 22.552638 22.563723 22.581021 22.590878 22.601931 22.617216 22.631265 22.644936 22.658187 22.670817 22.680624 22.689732 22.705664 22.723647 22.748242 22.760061 22.768907 41.483279 41.501034 41.517957 41.566441 41.569348 29.117068 29.117730 29.116438 29.118636 29.117275 15.954803 15.955030 15.956683 15.959197 15.956960 15.955485 15.956251 15.954608 15.958321 15.957048 15.957830 15.955542 15.956295 15.956583 15.955996 15.957013 15.957003 15.956699 15.953009 15.955441 15.955486 2.553574 2.643459 2.531233 2.633295 2.621650 1.374371 1.367457 1.454690 1.407423 1.453428 1.568778 1.527083 1.532768 1.543686 1.554847 1.507595 1.496633 1.439307 1.438909 1.390597 1.500620 1.524198 1.522028 1.310761 1.470106 1.220447 1.321644 1.192914 1.165855 1.678492 1.273395 1.177411 1.259204 1.243965 1.162833 1.153418 1.368596 1.563300 1.438712 1.392162 1.562905 1.492151 1.328955 1.312237 1.590204 1.407871 1.436407 1.723944 1.406503 1.452426 1.493910 1.324477 1.473001 1.363181 1.659346 1.524953 1.393805 1.465680 1.795350 1.792599 1.376528 1.709443 1.369219 1.514357 1.572097 2.206887 2.163450 2.196138 1.550785 2.224617 2.325983 2.028381 1.839056 2.098575 1.483063 1.583639 1.629108 1.249376 1.335808 1.233530 1.211550 1.400854 1.252672 1.424754 1.140750 1.202198 1.287111 1.242127 1.276268 1.610356 1.257143 1.270847 1.335417 1.193637 1.495644 1.479840 1.517122 1.245698 1.166205 1.244560 1.472250 1.284936 1.401819 1.378767 1.351523 1.419584 1.463128 1.500549 1.339296 1.654790 1.395404 1.236054 1.681519 1.589859 1.534286 1.502398 1.576061 1.684896 1.655338 1.686750 1.434904 1.479656 1.412611 1.469751 1.649848 1.588283 1.499151 1.554354 1.603532 1.449535 1.645484 1.802987 1.742108 1.870343 1.960661 1.811930 1.875177 1.793129 1.674919 1.886449 1.911362 2.070485 1.949375 2.108753 2.044835 1.935337 2.355591 2.021380 1.829149 2.218080 1.902008 2.234126 2.118269 2.199532 1.974339 1.977144 1.926661 2.202071 2.082197 2.185618 2.310280 2.097228 2.056738 2.379099 2.058989 2.394719 2.275200 2.488466 2.443218 2.480182 2.012529 2.030768 2.295733 2.203561 2.220757 2.096869 2.261719 2.381331 2.294961 2.367245 2.209768 2.207159 2.087502 2.392012 2.021828 2.124739 2.090904 2.233145 2.458857 2.315878 2.153915 2.279128 2.156096 2.316592 2.442644 2.449440 2.491910 2.544423 2.445997 2.518677 2.576843 2.793409 2.597995 2.661503 2.648684 2.873889 2.802047 2.777402 2.654446 2.767198 2.742411 2.801114 2.759731 2.892172 2.783699 2.808226 2.806519 2.803006 3.005537 2.907357 3.049210 2.958087 2.947628 3.038816 2.866443 2.931195 2.948236 3.014465 2.906180 2.795164 2.843391 2.809306 2.875772 2.757894 2.693475 2.840179 2.754130 2.772317 2.804814 2.808002 2.850715 2.785485 2.806242 2.889227 2.921826 2.986954 2.875895 2.795909 2.791311 2.905333 2.837225 3.020348 3.031444 3.090938 3.025156 3.240645 3.259935 3.621302 4.868894 3.641939 4.637913 5.181184 5.146579 4.750469 57.418208 57.416394 57.414331 57.401170 57.403535 57.387483 57.409635 57.411299 57.408186 57.407607 57.401531 57.399835 57.398352 57.377967 57.380741 57.390109 57.391084 57.396106 57.399519 57.398602 57.403465 105.851053 105.846043 105.845609 105.842847 105.840611 1.185717364620D+03 PT33538.600S 2017-04-14T01:44:55.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S 1.13227 0.85948 0.94051 0.91983 1.25057 1.17353 1.04739 0.42875 0.36135 0.28762 1.13249 0.85914 0.97548 0.86842 1.07663 1.07219 1.23615 0.34116 0.26181 0.34417 1.13250 0.85914 0.97677 0.85748 1.17214 1.21404 0.99824 0.31985 0.35532 0.27627 1.13247 0.85921 0.97385 0.84506 1.05541 1.34640 0.99265 0.25180 0.44219 0.30618 1.13228 0.85953 0.94610 0.88720 0.96988 1.22693 1.27217 0.19392 0.43873 0.47432 1.17429 0.81387 0.71951 0.60337 0.88218 0.86185 0.89493 0.05431 0.04537 0.11751 1.17425 0.81388 0.71562 0.61041 0.86194 0.84600 0.93431 0.03810 0.01898 0.13428 1.17428 0.81376 0.72574 0.51851 0.85964 0.88846 0.87354 -0.02583 -0.01857 -0.16502 1.17434 0.81389 0.71705 0.63594 0.85046 0.85847 0.90276 -0.00376 0.04953 0.17188 1.17433 0.81375 0.71714 0.60733 0.85234 0.86357 0.86836 -0.00032 -0.11392 -0.06219 1.17439 0.81391 0.73343 0.64077 0.89713 0.94947 0.71648 0.07669 0.23119 -0.03853 1.17426 0.81399 0.72085 0.67168 0.87641 0.88180 0.92209 0.13335 0.12795 0.35007 1.17424 0.81388 0.72141 0.62228 0.87792 0.89659 0.89308 0.03921 0.07372 0.20849 1.17421 0.81415 0.71975 0.64329 0.85493 0.89742 0.94065 0.07406 0.15575 0.29942 1.17425 0.81412 0.72271 0.64083 0.86516 0.90717 0.90632 0.06372 0.20149 0.20693 1.17424 0.81414 0.72011 0.63479 0.90933 0.83838 0.93393 0.16089 0.07793 0.20186 1.17449 0.81372 0.76023 0.39358 0.85229 0.90378 0.79085 -0.06830 -0.20723 0.05610 1.17419 0.81409 0.71872 0.70821 0.89025 0.88644 0.93109 0.16883 0.12519 0.22894 1.17424 0.81412 0.71899 0.67188 0.91180 0.88907 0.88126 0.20147 0.18345 0.10215 1.17460 0.81372 0.79633 0.49453 0.77704 0.82001 0.89572 0.14243 0.11062 0.12147 1.17421 0.81418 0.72324 0.72643 0.93023 0.94255 0.85216 0.21524 0.27700 0.14814 1.17457 0.81366 0.79097 0.36105 0.86375 0.88585 0.73633 0.14074 0.04566 0.10489 1.17418 0.81411 0.72484 0.63242 0.91678 0.90570 0.89304 0.20781 0.17798 0.12025 1.17434 0.81390 0.74578 0.61254 0.88322 0.91417 0.84669 0.16745 0.22197 0.22759 1.17459 0.81384 0.79465 0.33714 0.82432 0.92957 0.73347 0.06127 0.04497 0.12159 1.17427 0.81409 0.74405 0.60881 0.80219 0.92016 0.92922 0.10140 0.15556 0.18488 0.52129 0.24969 0.51898 0.16196 0.51948 0.25262 0.52759 0.25685 0.51550 0.24930 0.52058 0.25990 0.51917 0.21400 0.52111 0.26364 0.51679 0.20349 0.51977 0.24137 0.51935 0.26229 0.51383 0.20980 0.52001 0.26851 0.51701 0.24261 0.51800 0.25322 0.52154 0.25124 0.51616 0.25366 0.51924 0.29468 0.51211 0.23778 0.51494 0.26687 0.51792 0.24504 0.51542 0.24746 0.51283 0.24351 0.51614 0.21624 0.49910 0.15620 0.51750 0.23102 0.51747 0.25988 0.49467 0.15004 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 O O O O O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.401305 -0.167648 -0.161751 -0.205212 -0.401052 -0.167194 -0.147767 0.355481 -0.170572 0.279598 -0.194931 -0.672465 -0.320824 -0.573622 -0.502718 -0.465600 0.530493 -0.645935 -0.548440 -0.146477 -0.803369 0.082533 -0.567123 -0.607650 0.164585 -0.434628 0.229019 0.319059 0.227895 0.215554 0.235196 0.219525 0.266830 0.215247 0.279714 0.238853 0.218356 0.276369 0.211478 0.240382 0.228773 0.227229 0.230184 0.186084 0.250108 0.218193 0.237039 0.237116 0.243653 0.267623 0.344707 0.251478 0.222645 0.355285 0.00000 -10.02108 -9.99091 -9.97714 -9.97388 -9.97040 -9.94935 -9.93964 -9.93310 -9.93199 -9.92469 -9.92359 -9.92337 -9.92031 -9.91300 -9.90964 -9.90927 -9.90487 -9.90473 -9.90403 -9.90360 -9.88320 -0.99465 -0.96181 -0.95042 -0.93585 -0.93254 -0.81258 -0.79294 -0.74644 -0.73263 -0.71021 -0.70553 -0.68287 -0.67043 -0.65636 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0.28915 0.29428 0.30226 0.30880 0.30930 0.31362 0.31925 0.33093 0.33398 0.34037 0.34319 0.35023 0.35561 0.35989 0.36374 0.36676 0.37059 0.37673 0.38266 0.39230 0.39918 0.40845 0.40953 0.41612 0.42034 0.42312 0.43112 0.43719 0.43991 0.44668 0.45697 0.46362 0.46861 0.47449 0.48063 0.49010 0.49138 0.50540 0.50992 0.51218 0.51562 0.52408 0.52865 0.54157 0.54701 0.55025 0.55810 0.57460 0.57749 0.58899 0.59447 0.60752 0.60967 0.62500 0.64224 0.65382 0.66583 0.67104 0.68046 0.69374 0.71033 0.72668 0.73859 0.75489 0.76189 0.78773 0.79059 0.80527 0.81797 0.82585 0.83516 0.84961 0.85397 0.86285 0.87531 0.87650 0.88846 0.89741 0.91095 0.91646 0.92502 0.93547 0.94534 0.95318 0.95883 0.96368 0.97358 0.99135 0.99791 1.00733 1.01028 1.01999 1.02638 1.03422 1.04606 1.05524 1.08059 1.08645 1.08888 1.10910 1.11523 1.11918 1.12852 1.13979 1.15224 1.16031 1.17460 1.18362 1.19674 1.19893 1.21220 1.22515 1.23983 1.24568 1.26250 1.27230 1.29158 1.30456 1.32957 1.33854 1.37606 1.39173 1.43331 1.45152 1.47991 1.55236 1.58982 1.61459 1.63438 1.67457 1.70238 1.79705 1.80578 22.36192 22.41782 22.49783 22.51893 22.55264 22.56372 22.58102 22.59088 22.60193 22.61722 22.63127 22.64494 22.65819 22.67082 22.68062 22.68973 22.70566 22.72365 22.74824 22.76006 22.76891 41.48328 41.50103 41.51796 41.56644 41.56935 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 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0.24734 0.51096 0.23465 0.48775 0.16562 0.50827 0.25980 0.50737 0.25146 0.47017 0.16350 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 O O O O O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.433215 -0.207372 -0.243811 -0.233153 -0.443040 -0.121510 -0.192183 0.336313 -0.150225 0.255019 -0.158816 -0.674998 -0.233509 -0.514662 -0.482561 -0.499326 0.506587 -0.628077 -0.524040 -0.150373 -0.776342 0.089211 -0.551844 -0.564473 0.175541 -0.359784 0.215732 0.295147 0.224241 0.210892 0.216945 0.262752 0.257754 0.204579 0.280199 0.232661 0.213798 0.257151 0.214957 0.235773 0.225506 0.217177 0.224669 0.192243 0.248325 0.213364 0.228594 0.223736 0.244007 0.254384 0.346628 0.231930 0.241172 0.366328 0.00000 -7.45245325e-01 -9.91625688e-02 2.58974944e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8942 -0.2520 0.6582 2.0211 -216.6407 -148.1216 -161.1348 -0.7916 -18.9494 -11.7270 -41.3417 27.1774 14.1642 -0.7916 -18.9494 -11.7270 -46.2607 -25.1892 -5.3456 19.8447 -120.3585 -131.6945 -28.7806 -3.6251 -14.9240 8.8403 -14052.2211 -1807.8159 -1457.2862 216.2705 -22.3566 66.6236 -16.3143 139.0037 -32.3888 -2114.8166 -2264.4757 -541.2986 -275.9471 91.8348 -25.3165 0 -1191.5826276 8.605E-9 1.477E-5 -30.7365361,20.2057687,10.5307673,-0.5885519,-14.0884372,-8.7187653 C01 [X(C21H28O5)] -0.7452453 -0.0991626 0.2589749 @ -0.000040734 -0.000026540 -0.000020267 -0.000012706 0.000010385 0.000010590 -0.000010254 0.000018396 -0.000015223 -0.000006277 -0.000010052 -0.000020777 -0.000026497 0.000008585 0.000031450 -0.000008285 0.000014354 -0.000017303 -0.000005131 -0.000015299 0.000008556 -0.000005883 -0.000018576 0.000041852 0.000008842 0.000013288 -0.000018141 0.000003001 -0.000009537 -0.000001496 0.000024837 0.000004522 0.000038302 0.000009026 0.000017117 -0.000013552 -0.000035823 0.000040041 -0.000029050 -0.000011281 0.000003770 0.000021064 -0.000000163 -0.000001111 0.000001021 0.000019291 -0.000027335 -0.000001181 0.000014255 -0.000007436 -0.000001715 -0.000008422 0.000001539 0.000011848 -0.000003825 -0.000018132 -0.000007935 0.000017188 -0.000016002 -0.000051088 0.000002036 -0.000000072 0.000008896 0.000064994 -0.000009815 0.000008001 0.000002533 0.000011817 0.000008845 -0.000015301 -0.000009310 -0.000008222 0.000022419 0.000002550 0.000022826 -0.000017593 -0.000008041 0.000025459 0.000003051 0.000002863 0.000004232 -0.000003391 0.000002854 0.000008635 -0.000001542 0.000002799 -0.000003951 -0.000003756 -0.000000106 -0.000006334 -0.000002960 -0.000001101 -0.000001934 0.000002600 -0.000002367 -0.000004179 0.000002042 0.000005679 0.000005308 -0.000006102 0.000004698 0.000005831 -0.000005245 0.000001637 0.000005577 -0.000012487 -0.000000227 0.000004679 -0.000001910 0.000000882 0.000003739 -0.000004181 0.000007200 0.000003381 -0.000005309 0.000010414 0.000006834 0.000004649 -0.000006828 0.000006005 -0.000002158 -0.000005918 0.000007876 0.000002624 -0.000000383 -0.000004563 0.000003450 -0.000012928 -0.000007116 -0.000006144 0.000000763 0.000005398 0.000000643 -0.000009562 -0.000003745 0.000001396 -0.000010238 -0.000003585 0.000001421 -0.000002829 0.000000926 -0.000000481 -0.000008909 -0.000009549 0.000000380 -0.000003929 -0.000005387 -0.000001966 -0.000003815 0.000005836 0.000025656 0.000010822 -0.000008696 -0.000000004 0.000014696 0.000002663 0.000008505 0.000008714 -0.000008279 0.000020975 0.000026013 -0.000042365 332.22169999999977 AuxInfo=1/0/N:21,18,15,14,16,23,19,24,12,26,20,17,25,7,6,13,11,22,9,10,8,5,2,4,1,3/CRV:8.3,11.3,12.3,13.3,18.3,23.1,24.1,26.1/rA:54OO1O1O1OCCCCCCCCCCCC3CCC3CC3CC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s9;s1s9;s8s11;s8;s6;s7;s13s14;s10;s15s17;s10;s2s8;s10;s3s13;s19;s17;s4s23s24;s5s22;s6;s7;s9;s11;s12;s12;s13;s14;s14;s15;s15;s16;s16;s18;s18;s19;s19;s20;s21;s21;s21;s23;s23;s24;s1;s26;s26;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000005839 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 156 C1[X(C21H28O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 332.22169999999977 0 1 AuxInfo=1/0/N:21,18,15,14,16,23,19,24,12,26,20,17,25,7,6,13,11,22,9,10,8,5,2,4,1,3/CRV:8.3,11.3,12.3,13.3,18.3,23.1,24.1,26.1/rA:54OO1O1O1OCCCCCCCCCCCC3CCC3CC3CC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s9;s1s9;s8s11;s8;s6;s7;s13s14;s10;s15s17;s10;s2s8;s10;s3s13;s19;s17;s4s23s24;s5s22;s6;s7;s9;s11;s12;s12;s13;s14;s14;s15;s15;s16;s16;s18;s18;s19;s19;s20;s21;s21;s21;s23;s23;s24;s1;s26;s26;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3717.inp" -scrdir="/scratch/" chk=000005839-Freq.chk nprocshared=8 mem=31GB #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 000005839 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 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000727 0.000171 0.051789 0.015082 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.944336e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2539.4908703060 316 736 316 97 97 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 54 54 54 1.00e+00 60 F C21H28O5 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 0 332.22169999999977 AuxInfo=1/0/N:21,18,15,14,16,23,19,24,12,26,20,17,25,7,6,13,11,22,9,10,8,5,2,4,1,3/CRV:8.3,11.3,12.3,13.3,18.3,23.1,24.1,26.1/rA:54OO1O1O1OCCCCCCCCCCCC3CCC3CC3CC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s9;s1s9;s8s11;s8;s6;s7;s13s14;s10;s15s17;s10;s2s8;s10;s3s13;s19;s17;s4s23s24;s5s22;s6;s7;s9;s11;s12;s12;s13;s14;s14;s15;s15;s16;s16;s18;s18;s19;s19;s20;s21;s21;s21;s23;s23;s24;s1;s26;s26;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4510688 0.1085080 0.1052884 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= 22578 NPrTT= 114156 LenC2= 19571 LenP2D= 61265. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 5.56D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 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= 294 295 296 298 298 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1191.04375121781 -1191.08223171997 -0.038480502154 -1188.45326338946 2.628968330510 -1191.35830908764 -2.905045698181 -1191.34075396246 0.017555125177 -1191.43709966544 -0.096345702980 -1191.55974141303 -0.122641747588 -1191.58142766429 -0.021686251263 -1191.58194439201 -0.000516727720 -1191.58235784680 -0.000413454786 -1191.58236425030 -0.000006403501 -1191.58237039458 -0.000006144276 -1191.58146384487 0.000906549706 -1191.58243602928 -0.000972184411 -1191.58249560287 -0.000059573586 -1191.58249627977 -0.000000676901 -1191.58249662422 -0.000000344452 -1191.58249666293 -0.000000038711 -1191.58249666522 -0.000000002289 -1191.58249666608 -0.000000000865 -1191.58249666617 -0.000000000085 -1191.58249666618 -0.000000000006 -1191.58249667 22 1.185717927298e+03 -7.857966727086e+03 2.941175432816e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1270579267. IVT= 323178 IEndB= 323178 NGot= 4160749568 MDV= 2906097650 LenX= 2906097650 LenY= 2905997353 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= 50086 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= 54. Will process 55 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111 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= 4160748708 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1270271870. 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= 50086 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 165 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 162 vectors produced by pass 0 Test12= 2.12D-14 1.00D-09 XBig12= 3.42D+02 1.07D+01. AX will form 162 AO Fock derivatives at one time. 162 vectors produced by pass 1 Test12= 2.12D-14 1.00D-09 XBig12= 1.06D+02 2.40D+00. 162 vectors produced by pass 2 Test12= 2.12D-14 1.00D-09 XBig12= 2.02D-01 3.39D-02. 162 vectors produced by pass 3 Test12= 2.12D-14 1.00D-09 XBig12= 1.00D-04 6.69D-04. 92 vectors produced by pass 4 Test12= 2.12D-14 1.00D-09 XBig12= 7.22D-09 3.77D-06. 5 vectors produced by pass 5 Test12= 2.12D-14 1.00D-09 XBig12= 8.32D-13 6.08D-08. 2 vectors produced by pass 6 Test12= 2.12D-14 1.00D-09 XBig12= 9.20D-16 1.41D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 747 with 165 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 232.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 285.363 -5.437 216.000 -15.626 -0.133 196.309 424.521 -19.978 397.769 -63.577 13.609 403.223 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6810.400S 2017-04-14T01:59:20.000+02:00 -18.79673 -18.78413 -18.76804 -18.76660 -18.74073 -10.02106 -9.99090 -9.97715 -9.97389 -9.97039 -9.94933 -9.93962 -9.93312 -9.93199 -9.92467 -9.92358 -9.92338 -9.92028 -9.91297 -9.90964 -9.90926 -9.90486 -9.90472 -9.90404 -9.90360 -9.88321 -0.99465 -0.96181 -0.95043 -0.93585 -0.93255 -0.81257 -0.79295 -0.74643 -0.73263 -0.71021 -0.70552 -0.68286 -0.67043 -0.65636 -0.64154 -0.60565 -0.59113 -0.58580 -0.57228 -0.55436 -0.54406 -0.52376 -0.50959 -0.50526 -0.49357 -0.48173 -0.46717 -0.45607 -0.44777 -0.44268 -0.43480 -0.42657 -0.42262 -0.41779 -0.41582 -0.40476 -0.40312 -0.39804 -0.39402 -0.38582 -0.38012 -0.37294 -0.36567 -0.36279 -0.35843 -0.35531 -0.34763 -0.34681 -0.34451 -0.33803 -0.33468 -0.33067 -0.32501 -0.32222 -0.31992 -0.31438 -0.31022 -0.30465 -0.30251 -0.29696 -0.29056 -0.28805 -0.28227 -0.27183 -0.26141 -0.24475 -0.24224 -0.22959 -0.22756 -0.20477 -0.18817 -0.09925 -0.08637 -0.07758 0.01261 0.01590 0.03575 0.05064 0.05611 0.06422 0.07024 0.07964 0.08221 0.08359 0.09259 0.09893 0.10193 0.10704 0.11052 0.11440 0.11962 0.12098 0.12478 0.12578 0.12749 0.13107 0.13340 0.13753 0.14134 0.14425 0.14634 0.14934 0.15367 0.15611 0.16336 0.16777 0.17095 0.17325 0.18117 0.18525 0.18695 0.19045 0.19228 0.20048 0.20219 0.20589 0.21363 0.21939 0.22256 0.22500 0.22928 0.23322 0.23908 0.24413 0.24569 0.26041 0.26479 0.26748 0.27392 0.27627 0.28214 0.28918 0.29430 0.30223 0.30881 0.30930 0.31364 0.31927 0.33094 0.33399 0.34038 0.34322 0.35022 0.35561 0.35989 0.36374 0.36678 0.37058 0.37673 0.38267 0.39231 0.39919 0.40847 0.40954 0.41612 0.42034 0.42313 0.43114 0.43720 0.43993 0.44669 0.45697 0.46361 0.46863 0.47450 0.48064 0.49011 0.49140 0.50540 0.50994 0.51219 0.51562 0.52407 0.52866 0.54157 0.54700 0.55025 0.55811 0.57459 0.57750 0.58905 0.59447 0.60754 0.60968 0.62504 0.64227 0.65381 0.66586 0.67105 0.68049 0.69374 0.71035 0.72669 0.73858 0.75489 0.76189 0.78773 0.79059 0.80526 0.81796 0.82584 0.83515 0.84960 0.85397 0.86285 0.87532 0.87651 0.88847 0.89740 0.91095 0.91647 0.92503 0.93548 0.94534 0.95319 0.95884 0.96367 0.97357 0.99134 0.99791 1.00733 1.01029 1.01998 1.02637 1.03419 1.04605 1.05525 1.08059 1.08645 1.08888 1.10911 1.11523 1.11920 1.12852 1.13979 1.15225 1.16032 1.17461 1.18363 1.19675 1.19894 1.21221 1.22515 1.23986 1.24571 1.26251 1.27231 1.29159 1.30456 1.32956 1.33854 1.37605 1.39173 1.43330 1.45152 1.47989 1.55239 1.58984 1.61462 1.63438 1.67459 1.70238 1.79705 1.80576 22.36192 22.41782 22.49784 22.51894 22.55263 22.56373 22.58103 22.59089 22.60193 22.61722 22.63127 22.64493 22.65819 22.67082 22.68063 22.68974 22.70568 22.72366 22.74825 22.76007 22.76892 41.48328 41.50104 41.51795 41.56644 41.56936 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 O O O O O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.433145 -0.207422 -0.243906 -0.233168 -0.443055 -0.121633 -0.191869 0.336520 -0.149060 0.254460 -0.159730 -0.674818 -0.233402 -0.514764 -0.482539 -0.499231 0.506377 -0.627948 -0.523791 -0.150379 -0.776195 0.089185 -0.551950 -0.564552 0.175591 -0.359638 0.215726 0.294915 0.224053 0.211024 0.216973 0.262789 0.257781 0.204566 0.280216 0.232622 0.213751 0.257107 0.214898 0.235766 0.225480 0.217075 0.224629 0.192189 0.248359 0.213391 0.228610 0.223729 0.244020 0.254446 0.346631 0.231868 0.241113 0.366336 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O O O C C C C C C C C C C C C C C C C C C C C C -0.086515 -0.207422 -0.243906 -0.233168 -0.076719 0.094092 0.103046 0.336520 0.074993 0.254460 0.051294 -0.195056 0.024379 -0.029981 -0.036167 -0.027227 0.506377 -0.166703 -0.082087 0.041810 -0.085834 0.089185 -0.084201 -0.310106 0.175591 0.113343 0.00000 -7.54545454e-01 1.46245013e-01 -2.03425486e-01 2.85362721e+02 -5.43746839e+00 2.16000301e+02 -1.56261853e+01 -1.32533205e-01 1.96308642e+02 -15.6638 -7.0448 -0.0007 -0.0004 0.0005 7.8842 25.9513 37.5551 41.6077 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.9334 37.4561 41.3527 53.8371 69.5516 84.3848 100.0212 118.8879 132.1970 145.9581 154.9037 174.5649 196.3924 202.7605 219.3233 225.4876 239.9558 251.9501 267.0160 298.8446 305.6800 314.9542 333.3526 340.9987 347.6077 356.2253 364.5507 382.6678 386.9068 410.5463 414.8330 440.4725 451.0370 472.8100 491.7670 507.2927 514.5534 542.4884 567.4927 589.3772 607.0679 613.6892 645.0188 678.4072 710.9536 715.1687 737.1465 759.4737 776.6609 796.3847 828.5285 840.9901 845.4379 858.5806 878.8880 889.9261 905.8406 913.5341 926.3980 935.1583 947.9495 968.5650 972.8551 989.8949 992.9420 1006.0595 1009.0810 1019.7233 1025.8606 1033.9813 1045.4753 1052.5285 1062.5625 1082.8858 1090.5968 1104.1773 1108.2055 1114.1915 1123.6730 1136.4053 1154.7769 1167.1975 1172.1705 1176.9944 1183.1617 1188.0264 1208.7592 1216.1027 1219.8341 1230.2415 1238.9452 1241.1155 1244.9860 1259.2157 1268.1315 1272.1737 1276.2226 1285.7447 1302.0565 1305.1709 1311.6170 1317.5775 1320.8351 1326.2357 1336.5306 1342.3007 1343.3374 1349.5072 1354.3724 1362.7723 1375.1154 1380.9930 1395.1162 1397.2970 1442.1029 1446.6071 1461.4593 1461.9715 1463.6041 1467.5188 1470.5858 1475.9289 1479.2082 1496.0382 1585.3243 1596.4301 1618.4999 1625.1097 2903.2109 2925.8870 2926.4177 2931.5337 2948.4503 2959.1834 2963.6527 2968.6439 2982.0053 2989.4414 2992.2661 2992.8484 2995.9865 3010.0575 3016.1558 3021.9590 3030.9981 3039.8756 3045.2979 3057.5590 3062.8522 3068.0117 3089.4104 3093.3470 3114.0358 3119.3954 3429.4567 3547.3930 6.1301 5.6384 4.8198 5.3162 5.8005 5.8575 4.8911 4.4995 4.0150 2.8299 3.0834 4.7045 2.8376 3.0300 3.6410 3.2038 2.7659 1.8234 3.3809 3.2453 3.3387 3.1454 3.0867 2.4907 2.7310 2.9619 1.4377 2.5958 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