Gaussian 09 GINC-KIMIK2078 CBGUSER 000287620 EM64L-G09RevD.01 15-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 312.2335999999998 0 1 AuxInfo=1/0/N:14,25,23,19,24,15,13,17,9,8,12,20,21,11,7,16,6,18,5,22,4,10,3,1,2/E:(12,13)(24,25)/CRV:3.3,4.3,5.3,6.3,15.3,16.3,18.3,20.3/rA:53OOOCCCC3CCCCCCCC3C3CC3C3CCC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s4;s5;s1s2;s7s10;s8s10;s6;s4;s7s13;s6;s9;s16s17;s16;s1;s2s20;s3s18;s19;s22s23;s3;s5;s6;s8;s8;s9;s9;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s17;s17;s19;s20;s20;s21;s21;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14128.inp" -scrdir="/scratch/" chk=000287620.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000287620 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 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 (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 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 16 16 17 17 17 18 19 19 20 20 20 21 21 22 23 23 24 25 25 25 10 20 10 21 22 25 5 7 8 14 6 9 26 13 16 27 11 15 12 28 29 17 30 31 11 12 32 33 34 35 15 36 37 38 39 40 41 18 19 18 42 43 22 23 44 21 45 46 47 48 24 24 49 50 51 52 53 1.4549 1.4429 1.4454 1.4433 1.3827 1.4468 1.5638 1.5217 1.5493 1.5454 1.549 1.5391 1.1181 1.5446 1.5138 1.1197 1.5047 1.3415 1.5266 1.1124 1.1056 1.533 1.107 1.108 1.5257 1.5267 1.1131 1.1145 1.1086 1.1061 1.4952 1.1086 1.1131 1.0963 1.0938 1.0955 1.0901 1.3978 1.4107 1.5012 1.1118 1.1118 1.4206 1.3903 1.0869 1.535 1.1016 1.1023 1.1021 1.1018 1.3952 1.402 1.0893 1.0832 1.0937 1.0975 1.0937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 22 5 5 5 7 7 8 4 4 4 6 6 9 5 5 5 13 13 16 4 4 11 4 4 4 12 12 28 5 5 5 17 17 30 1 1 1 2 2 11 7 7 7 10 10 32 8 8 8 10 10 34 6 6 6 15 15 36 4 4 4 38 38 39 7 7 13 6 6 18 9 9 9 18 18 42 16 16 17 16 16 23 1 1 1 21 21 45 2 2 2 20 20 47 3 3 18 19 19 24 22 22 23 3 3 3 51 51 52 1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 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 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 20 21 25 7 8 14 8 14 14 6 9 26 9 26 26 13 16 27 16 27 27 11 15 15 12 28 29 28 29 29 17 30 31 30 31 31 2 11 12 11 12 12 10 32 33 32 33 33 10 34 35 34 35 35 15 36 37 36 37 37 38 39 40 39 40 40 13 41 41 18 19 19 18 42 43 42 43 43 17 22 22 23 44 44 21 45 46 45 46 46 20 47 48 47 48 48 18 24 24 24 49 49 23 50 50 51 52 53 52 53 53 110.366 110.1093 117.7571 111.044 109.1225 108.5159 111.0387 107.6898 109.374 110.2531 114.3049 107.4441 108.736 108.0361 107.863 111.4357 111.1199 107.8392 108.9005 108.3873 109.0896 118.2696 122.4418 119.1305 113.036 109.373 109.6452 108.5104 109.827 106.2137 110.6458 110.9888 109.8272 109.4895 110.3365 105.433 105.3097 106.7457 108.3472 108.4697 111.0492 116.2789 115.5681 110.5498 109.046 107.8515 108.0197 105.2853 110.1449 111.3316 110.3784 109.0228 109.9733 105.8992 113.4001 109.3339 109.6884 110.0124 108.6033 105.4994 111.2612 111.6124 111.2533 107.8097 107.1514 107.5407 124.8567 121.2894 113.8454 120.9237 118.8971 120.168 113.8148 110.0834 109.8256 108.3272 109.3395 105.0736 123.0626 117.9792 118.9441 120.5237 119.5324 119.9439 105.5028 106.6972 105.3915 113.9321 114.1082 110.4282 105.3379 104.8172 107.4067 114.4203 113.7201 110.3601 112.6778 124.9941 122.328 120.7185 120.0509 119.2306 118.2822 121.8151 119.9026 110.3423 101.8027 110.3857 111.0012 111.8777 111.0027 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 20 10 10 10 21 21 21 10 10 10 25 25 22 22 22 7 7 7 8 8 8 14 14 14 5 5 8 8 14 14 5 5 5 7 7 7 14 14 14 5 5 5 7 7 7 8 8 8 4 4 4 9 9 9 26 26 26 4 4 4 6 6 6 26 26 26 5 5 5 16 16 16 27 27 27 5 5 13 13 27 27 4 4 4 15 15 15 4 4 11 11 4 4 4 28 28 28 29 29 29 5 5 5 30 30 30 31 31 31 1 1 1 2 2 2 12 12 12 1 1 1 2 2 2 11 11 11 6 6 36 36 37 37 6 6 19 19 6 6 18 18 9 9 42 42 43 43 16 16 17 17 16 16 44 44 1 1 1 45 45 45 46 46 46 3 3 18 18 19 19 49 49 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 8 8 8 8 8 8 8 8 8 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 13 13 13 13 13 13 16 16 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 10 10 10 20 20 20 10 10 10 21 21 21 22 22 25 25 25 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 11 11 11 11 11 11 15 15 15 15 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 17 17 17 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 18 18 18 18 19 19 19 19 18 18 18 18 18 18 22 22 22 22 23 23 23 23 21 21 21 21 21 21 21 21 21 24 24 24 24 24 24 24 24 2 11 12 21 45 46 1 11 12 20 47 48 18 24 51 52 53 6 9 26 6 9 26 6 9 26 11 15 11 15 11 15 12 28 29 12 28 29 12 28 29 38 39 40 38 39 40 38 39 40 13 16 27 13 16 27 13 16 27 17 30 31 17 30 31 17 30 31 15 36 37 15 36 37 15 36 37 18 19 18 19 18 19 10 32 33 10 32 33 13 41 13 41 10 34 35 10 34 35 10 34 35 18 42 43 18 42 43 18 42 43 7 32 33 7 32 33 7 32 33 8 34 35 8 34 35 8 34 35 7 41 7 41 7 41 17 22 17 22 23 44 23 44 16 22 16 22 16 22 3 24 3 24 24 49 24 49 2 47 48 2 47 48 2 47 48 23 50 23 50 22 50 22 50 -15.6579 -130.8322 103.231 6.5461 -114.9676 127.6111 19.1483 133.1261 -97.9194 -15.1581 -136.2223 106.3846 -178.8396 1.2565 -62.5771 179.5213 61.5993 -48.9848 73.8564 -166.4929 -171.7036 -48.8624 70.7882 69.1927 -167.9661 -48.3155 -162.8899 21.7254 -41.2851 143.3302 78.4338 -96.951 176.1483 55.1368 -60.9539 53.4263 -67.5852 176.3241 -65.283 173.7056 57.6148 -60.0874 60.3879 -179.4849 60.1974 -179.3274 -59.2002 -179.0328 -58.5576 61.5696 58.7656 -179.5857 -60.0732 -67.2792 54.3695 173.882 175.9072 -62.4441 57.0684 172.839 51.0751 -65.1123 -63.5007 174.7355 58.5481 53.4236 -68.3402 175.4723 -38.9352 -162.0973 82.6679 -161.8631 74.9748 -40.26 79.5758 -43.5863 -158.8211 -24.9718 156.2486 98.1454 -80.6342 -143.7353 37.4851 33.4333 156.2721 -88.434 -151.0253 -28.1866 87.1074 -2.282 178.8463 -177.6285 3.4998 -56.9822 64.0805 -178.6101 64.517 -174.4203 -57.111 -179.779 -58.7163 58.593 41.0558 -80.7696 164.0064 163.6974 41.872 -73.352 -80.6938 157.4808 42.2568 -157.711 78.0329 -35.2962 89.2597 -34.9964 -148.3254 -36.7021 -160.9582 85.7128 168.3734 45.9394 -69.7582 -76.432 161.1341 45.4365 48.2213 -74.2126 170.0898 10.8638 -170.1904 133.652 -47.4021 -111.3444 67.6014 2.7906 -178.5926 -178.4453 0.1716 178.6215 -1.2654 -0.1676 179.9455 -10.8282 170.5676 111.9646 -66.6396 -134.0442 47.3516 -179.9058 0.0011 -1.2304 178.6765 -0.0148 179.9981 179.8716 -0.1155 5.1226 119.6906 -112.2219 121.8221 -123.61 4.4775 -110.0838 4.4842 132.5717 179.7175 -0.1838 -0.1776 179.9211 0.1831 -179.9136 -179.8296 0.0737 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 318 318 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 53 53 53 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= 21321 NPrTT= 107562 LenC2= 18049 LenP2D= 56371. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 4.21D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 318 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00185 0.00236 0.00431 0.00516 0.00534 0.00665 0.00774 0.00939 0.01070 0.01072 0.01174 0.01276 0.01350 0.01581 0.01697 0.01915 0.01975 0.01998 0.02067 0.02107 0.02120 0.02157 0.02449 0.02646 0.02912 0.03290 0.03413 0.03773 0.03930 0.04055 0.04372 0.04538 0.04792 0.04833 0.04852 0.04996 0.05038 0.05238 0.05289 0.05311 0.05454 0.05502 0.05619 0.05665 0.05682 0.05896 0.06140 0.06461 0.06778 0.07253 0.07570 0.07996 0.08059 0.08290 0.08425 0.08583 0.09284 0.09414 0.09469 0.09537 0.09791 0.09936 0.10447 0.10588 0.10904 0.11101 0.11184 0.11546 0.11618 0.12257 0.12281 0.13097 0.13403 0.15392 0.15844 0.15946 0.15962 0.16000 0.16001 0.16001 0.16004 0.16015 0.16093 0.16550 0.16697 0.17368 0.19541 0.20394 0.21695 0.22105 0.22554 0.23086 0.23481 0.24423 0.25075 0.25504 0.25815 0.25974 0.26782 0.27146 0.27367 0.27674 0.28308 0.28378 0.28527 0.29133 0.29607 0.29792 0.30577 0.30890 0.31535 0.31712 0.31758 0.31969 0.32119 0.32212 0.32278 0.32404 0.32411 0.32570 0.32654 0.32763 0.32868 0.33049 0.33067 0.33164 0.33440 0.33478 0.33524 0.33614 0.33825 0.33969 0.34163 0.34352 0.34390 0.34427 0.34584 0.34846 0.34902 0.35190 0.35611 0.35769 0.37008 0.39052 0.40208 0.40817 0.41445 0.44430 0.45174 0.45640 0.46878 0.51598 0.55215 RFO step: Lambda=-8.28692586D-07. 1 2 0.00122315 0.00000093 0.00001196 0.00001195 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 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 2.82345 2.79329 2.81011 2.79332 2.66743 2.76428 2.98104 2.90938 2.95839 2.95566 2.94214 2.92928 2.10274 2.94293 2.88446 2.09437 2.88104 2.56980 2.91899 2.08722 2.09420 2.92556 2.08590 2.09085 2.90594 2.90089 2.08660 2.09500 2.08869 2.08967 2.85603 2.09477 2.09795 2.08691 2.09169 2.08631 2.07924 2.67774 2.68408 2.87529 2.09813 2.09044 2.69453 2.65877 2.07255 2.90733 2.08274 2.09344 2.08108 2.09498 2.67056 2.67313 2.07076 2.06714 2.09336 2.07925 2.09345 1.87612 1.85833 2.05232 1.95369 1.93227 1.88143 1.88456 1.91183 1.89953 1.93891 2.03730 1.85293 1.88999 1.87794 1.85891 1.93398 1.96064 1.89625 1.92080 1.86370 1.88505 2.03333 2.14796 2.10136 1.98529 1.90538 1.90737 1.86585 1.91813 1.87858 1.93655 1.93754 1.92031 1.87923 1.92812 1.86034 1.84719 1.92765 1.89158 1.89368 1.93912 1.96140 1.98703 1.93037 1.92157 1.90047 1.84814 1.87115 1.92438 1.95162 1.92671 1.89155 1.89994 1.86794 1.95631 1.90375 1.91905 1.92011 1.92680 1.83377 1.93886 1.92288 1.96319 1.88614 1.86948 1.88032 2.17000 2.07360 2.03956 2.10478 2.08537 2.09247 1.99672 1.90811 1.92597 1.88537 1.90934 1.83052 2.13207 2.06859 2.08205 2.10745 2.08039 2.09533 1.79351 1.87511 1.93010 1.99317 1.94387 1.92274 1.78647 1.86971 1.93592 1.99744 1.94498 1.92347 2.00137 2.15742 2.12439 2.09882 2.09876 2.08559 2.07459 2.11693 2.09164 1.94438 1.83619 1.94505 1.91390 1.90912 1.91394 0.12079 -1.92546 2.20210 -0.48720 -2.59513 1.58912 0.31591 2.38486 -1.73377 -0.60884 -2.71576 1.46756 -3.13209 0.01188 -1.07546 3.13515 1.06217 -0.73023 1.44804 -2.76688 -2.83390 -0.65562 1.41264 1.37342 -2.73150 -0.66323 -2.97917 0.19750 -0.84798 2.32869 1.21814 -1.88837 3.09115 1.00906 -1.04135 0.94682 -1.13527 3.09751 -1.12715 3.07394 1.02353 -0.93336 1.15621 -3.02882 1.19638 -2.99724 -0.89908 -3.03000 -0.94044 1.15772 1.04922 -3.07753 -0.99310 -1.20982 0.94662 3.03105 3.07047 -1.05627 1.02816 2.98728 0.89827 -1.15677 -1.09309 3.10108 1.04604 0.92225 -1.16676 3.06139 -0.79897 -2.92975 1.35120 -2.97813 1.17427 -0.82797 1.26325 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0.00001 0.00000 0.00084 -0.00010 0.00004 0.00010 0.00018 -0.00029 -0.00024 0.00025 0.00000 -0.00012 0.00018 -0.00016 0.00021 -0.00006 -0.00008 0.00002 -0.00003 -0.00003 0.00007 -0.00012 0.00008 -0.00031 0.00024 0.00007 -0.00027 0.00012 0.00009 0.00025 -0.00020 0.00002 0.00000 0.00001 0.00004 0.00003 0.00000 -0.00009 0.00002 -0.00002 0.00087 -0.00033 -0.00045 -0.00008 0.00029 0.00011 0.00002 -0.00013 -0.00004 -0.00029 0.00011 -0.00018 -0.00008 0.00012 0.00017 -0.00013 -0.00012 0.00011 -0.00011 -0.00001 0.00009 0.00005 -0.00004 -0.00001 0.00018 -0.00013 0.00005 -0.00006 -0.00018 0.00009 0.00009 -0.00006 0.00002 0.00004 0.00001 0.00001 0.00002 -0.00003 0.00011 -0.00012 0.00015 -0.00006 -0.00010 0.00001 0.00002 -0.00003 0.00023 0.00027 -0.00039 -0.00010 0.00007 -0.00007 0.00046 0.00032 0.00024 -0.00016 -0.00037 -0.00038 -0.00016 0.00012 0.00003 -0.00005 -0.00004 0.00008 0.00002 -0.00005 0.00002 0.00001 -0.00018 0.00000 -0.00002 0.00016 0.00001 -0.00180 -0.00140 -0.00187 0.00237 0.00225 0.00239 0.00056 0.00038 -0.00025 0.00094 0.00075 0.00088 0.00034 0.00049 -0.00070 -0.00058 -0.00048 0.00084 0.00118 0.00107 0.00096 0.00129 0.00118 0.00103 0.00136 0.00125 -0.00092 -0.00104 -0.00080 -0.00091 -0.00079 -0.00091 0.00119 0.00096 0.00081 0.00111 0.00089 0.00073 0.00094 0.00072 0.00057 0.00045 0.00026 0.00029 0.00055 0.00036 0.00039 0.00040 0.00021 0.00025 0.00000 0.00008 0.00015 -0.00030 -0.00022 -0.00016 -0.00029 -0.00020 -0.00014 0.00013 0.00008 0.00015 0.00028 0.00024 0.00031 0.00027 0.00023 0.00030 -0.00070 -0.00069 -0.00075 -0.00072 -0.00071 -0.00077 -0.00079 -0.00078 -0.00084 -0.00008 -0.00009 -0.00002 -0.00003 -0.00008 -0.00009 0.00001 0.00014 -0.00014 0.00013 0.00026 -0.00002 0.00046 0.00016 0.00035 0.00005 -0.00054 -0.00045 -0.00078 -0.00039 -0.00029 -0.00062 -0.00032 -0.00023 -0.00056 -0.00004 -0.00001 0.00012 -0.00001 0.00002 0.00015 -0.00009 -0.00006 0.00007 -0.00037 -0.00062 -0.00021 -0.00019 -0.00044 -0.00003 0.00067 0.00042 0.00084 0.00005 0.00014 0.00013 0.00034 0.00042 0.00042 -0.00047 -0.00039 -0.00039 0.00042 0.00072 0.00047 0.00077 0.00058 0.00088 0.00044 0.00013 0.00046 0.00014 -0.00009 -0.00004 -0.00010 -0.00005 -0.00037 -0.00006 -0.00039 -0.00007 -0.00049 -0.00018 0.00005 -0.00010 -0.00025 -0.00040 0.00002 -0.00012 -0.00003 -0.00017 -0.00202 -0.00143 -0.00239 -0.00161 -0.00102 -0.00199 -0.00173 -0.00114 -0.00210 -0.00015 -0.00009 0.00002 0.00008 0.00002 -0.00003 0.00016 0.00011 2.82168 2.79324 2.81126 2.79271 2.66728 2.76420 2.98128 2.90935 2.95834 2.95542 2.94232 2.92930 2.10270 2.94303 2.88440 2.09436 2.88088 2.56973 2.91873 2.08721 2.09423 2.92547 2.08591 2.09086 2.90610 2.90075 2.08666 2.09508 2.08880 2.08972 2.85608 2.09475 2.09794 2.08697 2.09171 2.08635 2.07923 2.67776 2.68410 2.87519 2.09817 2.09046 2.69449 2.65876 2.07255 2.90750 2.08274 2.09346 2.08110 2.09512 2.67059 2.67314 2.07078 2.06713 2.09336 2.07925 2.09345 1.87696 1.85823 2.05237 1.95379 1.93244 1.88114 1.88432 1.91208 1.89954 1.93879 2.03748 1.85277 1.89020 1.87787 1.85883 1.93401 1.96061 1.89622 1.92087 1.86358 1.88514 2.03302 2.14821 2.10142 1.98502 1.90550 1.90746 1.86609 1.91793 1.87860 1.93655 1.93755 1.92035 1.87926 1.92812 1.86025 1.84721 1.92762 1.89245 1.89335 1.93867 1.96132 1.98732 1.93048 1.92159 1.90034 1.84810 1.87086 1.92449 1.95144 1.92663 1.89166 1.90012 1.86781 1.95619 1.90386 1.91894 1.92011 1.92689 1.83382 1.93882 1.92287 1.96337 1.88602 1.86953 1.88026 2.16983 2.07369 2.03966 2.10471 2.08539 2.09251 1.99672 1.90812 1.92600 1.88534 1.90945 1.83040 2.13222 2.06853 2.08195 2.10746 2.08041 2.09530 1.79373 1.87537 1.92971 1.99307 1.94394 1.92267 1.78693 1.87004 1.93616 1.99728 1.94462 1.92308 2.00122 2.15755 2.12442 2.09877 2.09873 2.08567 2.07461 2.11688 2.09166 1.94439 1.83601 1.94505 1.91388 1.90928 1.91395 0.11900 -1.92686 2.20023 -0.48484 -2.59288 1.59151 0.31648 2.38524 -1.73401 -0.60791 -2.71500 1.46844 -3.13175 0.01237 -1.07616 3.13457 1.06168 -0.72939 1.44921 -2.76581 -2.83294 -0.65433 1.41383 1.37444 -2.73014 -0.66198 -2.98009 0.19647 -0.84878 2.32778 1.21735 -1.88927 3.09233 1.01002 -1.04054 0.94793 -1.13438 3.09824 -1.12621 3.07466 1.02410 -0.93291 1.15647 -3.02853 1.19693 -2.99688 -0.89869 -3.02960 -0.94023 1.15796 1.04922 -3.07744 -0.99295 -1.21012 0.94640 3.03090 3.07019 -1.05647 1.02802 2.98741 0.89835 -1.15662 -1.09281 3.10132 1.04635 0.92253 -1.16653 3.06169 -0.79966 -2.93043 1.35045 -2.97886 1.17356 -0.82874 1.26246 -0.86831 -2.87061 -0.44965 2.72832 1.71420 -1.39102 -2.54060 0.63736 0.82579 2.97229 -1.24641 -2.34977 -0.20327 1.86121 0.04112 -3.10660 -3.06419 0.07128 -1.01573 1.09009 -3.11592 1.08887 -3.08849 -1.01131 3.12287 -1.05449 1.02269 0.72010 -1.39656 2.88213 2.84365 0.72700 -1.27750 -1.41455 2.75198 0.74748 -2.95407 1.16624 -0.84037 1.31196 -0.85091 -2.85753 -0.83838 -3.00126 1.27531 3.06161 0.92033 -1.10552 -1.19883 2.94307 0.91723 0.92590 -1.21538 3.04196 0.26668 -2.86889 2.38815 -0.74743 -1.87895 1.26866 0.06730 -3.10772 -3.11081 -0.00265 3.10093 -0.04674 -0.00455 3.13097 -0.20332 2.97195 1.92584 -1.18208 -2.37418 0.80109 -3.12802 0.01109 -0.01887 3.12024 0.00357 3.13949 -3.13190 0.00403 0.66726 2.68397 -1.40312 2.69251 -1.57397 0.62213 -1.39911 0.61759 2.81369 3.12678 -0.00631 -0.01210 3.13799 0.00464 3.13786 -3.13133 0.00189 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000353 0.000035 0.006512 0.001223 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.024895e-06 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 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 16 16 17 17 17 18 19 19 20 20 20 21 21 22 23 23 24 25 25 25 10 20 10 21 22 25 5 7 8 14 6 9 26 13 16 27 11 15 12 28 29 17 30 31 11 12 32 33 34 35 15 36 37 38 39 40 41 18 19 18 42 43 22 23 44 21 45 46 47 48 24 24 49 50 51 52 53 1.4941 1.4781 1.487 1.4782 1.4115 1.4628 1.5775 1.5396 1.5655 1.5641 1.5569 1.5501 1.1127 1.5573 1.5264 1.1083 1.5246 1.3599 1.5447 1.1045 1.1082 1.5481 1.1038 1.1064 1.5378 1.5351 1.1042 1.1086 1.1053 1.1058 1.5113 1.1085 1.1102 1.1043 1.1069 1.104 1.1003 1.417 1.4204 1.5215 1.1103 1.1062 1.4259 1.407 1.0967 1.5385 1.1021 1.1078 1.1013 1.1086 1.4132 1.4146 1.0958 1.0939 1.1078 1.1003 1.1078 -DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 10 10 22 5 5 5 7 7 8 4 4 4 6 6 9 5 5 5 13 13 16 4 4 11 4 4 4 12 12 28 5 5 5 17 17 30 1 1 1 2 2 11 7 7 7 10 10 32 8 8 8 10 10 34 6 6 6 15 15 36 4 4 4 38 38 39 7 7 13 6 6 18 9 9 9 18 18 42 16 16 17 16 16 23 1 1 1 21 21 45 2 2 2 20 20 47 3 3 18 19 19 24 22 22 23 3 3 3 51 51 52 1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 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 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 20 21 25 7 8 14 8 14 14 6 9 26 9 26 26 13 16 27 16 27 27 11 15 15 12 28 29 28 29 29 17 30 31 30 31 31 2 11 12 11 12 12 10 32 33 32 33 33 10 34 35 34 35 35 15 36 37 36 37 37 38 39 40 39 40 40 13 41 41 18 19 19 18 42 43 42 43 43 17 22 22 23 44 44 21 45 46 45 46 46 20 47 48 47 48 48 18 24 24 24 49 49 23 50 50 51 52 53 52 53 53 107.4937 106.4743 117.5894 111.9381 110.7108 107.7977 107.9775 109.5398 108.8352 111.0914 116.729 106.165 108.2883 107.5979 106.5076 110.8092 112.3363 108.6469 110.0537 106.782 108.0056 116.5012 123.0692 120.3989 113.7488 109.1703 109.2842 106.9053 109.9006 107.6346 110.9561 111.0129 110.0254 107.6717 110.4732 106.5895 105.8364 110.446 108.3796 108.4998 111.1033 112.3799 113.8486 110.6021 110.0979 108.8891 105.8906 107.2088 110.2591 111.8198 110.3923 108.3777 108.8588 107.025 112.0882 109.0768 109.9537 110.0145 110.3976 105.0673 111.0883 110.173 112.4825 108.0681 107.1134 107.7344 124.3321 118.8087 116.8584 120.5947 119.4827 119.8898 114.4034 109.3269 110.3502 108.0239 109.3973 104.881 122.1586 118.5217 119.2929 120.7478 119.1977 120.0536 102.7603 107.4356 110.5866 114.2001 111.3755 110.1647 102.3572 107.1268 110.9199 114.445 111.4393 110.2065 114.6703 123.6112 121.7183 120.2536 120.2501 119.4955 118.8651 121.291 119.8421 111.4045 105.2058 111.4434 109.6582 109.3842 109.661 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 20 20 20 10 10 10 21 21 21 10 10 10 25 25 22 22 22 7 7 7 8 8 8 14 14 14 5 5 8 8 14 14 5 5 5 7 7 7 14 14 14 5 5 5 7 7 7 8 8 8 4 4 4 9 9 9 26 26 26 4 4 4 6 6 6 26 26 26 5 5 5 16 16 16 27 27 27 5 5 13 13 27 27 4 4 4 15 15 15 4 4 11 11 4 4 4 28 28 28 29 29 29 5 5 5 30 30 30 31 31 31 1 1 1 2 2 2 12 12 12 1 1 1 2 2 2 11 11 11 6 6 36 36 37 37 6 6 19 19 6 6 18 18 9 9 42 42 43 43 16 16 17 17 16 16 44 44 1 1 1 45 45 45 46 46 46 3 3 18 18 19 19 49 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 8 8 8 8 8 8 8 8 8 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 13 13 13 13 13 13 16 16 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 10 10 10 20 20 20 10 10 10 21 21 21 22 22 25 25 25 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 11 11 11 11 11 11 15 15 15 15 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 17 17 17 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 18 18 18 18 19 19 19 19 18 18 18 18 18 18 22 22 22 22 23 23 23 23 21 21 21 21 21 21 21 21 21 24 24 24 24 24 24 24 2 11 12 21 45 46 1 11 12 20 47 48 18 24 51 52 53 6 9 26 6 9 26 6 9 26 11 15 11 15 11 15 12 28 29 12 28 29 12 28 29 38 39 40 38 39 40 38 39 40 13 16 27 13 16 27 13 16 27 17 30 31 17 30 31 17 30 31 15 36 37 15 36 37 15 36 37 18 19 18 19 18 19 10 32 33 10 32 33 13 41 13 41 10 34 35 10 34 35 10 34 35 18 42 43 18 42 43 18 42 43 7 32 33 7 32 33 7 32 33 8 34 35 8 34 35 8 34 35 7 41 7 41 7 41 17 22 17 22 23 44 23 44 16 22 16 22 16 22 3 24 3 24 24 49 24 49 2 47 48 2 47 48 2 47 48 23 50 23 50 22 50 22 6.921 -110.3208 126.1709 -27.9145 -148.6898 91.0497 18.1004 136.6423 -99.3374 -34.884 -155.6013 84.085 -179.4555 0.6806 -61.6195 179.6309 60.8576 -41.8393 82.9666 -158.5305 -162.3704 -37.5645 80.9384 78.6909 -156.5032 -38.0002 -170.6941 11.3161 -48.5859 133.4244 69.7943 -108.1954 177.1097 57.8146 -59.6652 54.2489 -65.0462 177.474 -64.5809 176.124 58.6442 -53.4776 66.2457 -173.5389 68.5477 -171.729 -51.5136 -173.6064 -53.8831 66.3323 60.1158 -176.3293 -56.9002 -69.3175 54.2374 173.6666 175.9252 -60.5199 58.9093 171.1586 51.4669 -66.278 -62.6294 177.6788 59.9339 52.8413 -66.8505 175.4046 -45.7774 -167.8622 77.418 -170.6345 67.2807 -47.4391 72.3788 -49.706 -164.4258 -25.7586 156.326 98.2173 -79.6981 -145.5614 36.5232 47.3135 170.292 -71.4064 -134.6396 -11.6611 106.6405 2.3294 -178.0044 -175.5848 4.0814 -58.1662 62.4832 -178.4843 62.4099 -176.9407 -57.9082 178.9458 -60.4049 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= 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 312.2335999999998 AuxInfo=1/0/N:14,25,23,19,24,15,13,17,9,8,12,20,21,11,7,16,6,18,5,22,4,10,3,1,2/E:(12,13)(24,25)/CRV:3.3,4.3,5.3,6.3,15.3,16.3,18.3,20.3/rA:53OOOCCCC3CCCCCCCC3C3CC3C3CCC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s4;s5;s1s2;s7s10;s8s10;s6;s4;s7s13;s6;s9;s16s17;s16;s1;s2s20;s3s18;s19;s22s23;s3;s5;s6;s8;s8;s9;s9;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s17;s17;s19;s20;s20;s21;s21;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6064885 0.1025635 0.0958435 -9.94676 -9.94514 -9.94281 -9.90138 -9.89178 -9.89070 -9.89030 -9.88996 -9.88870 -9.88646 -9.88624 -9.88487 -9.88391 -9.88264 -9.88082 -9.87982 -9.87913 -9.87383 -9.87353 -9.87050 -0.99624 -0.97200 -0.90241 -0.78747 -0.76991 -0.73804 -0.71105 -0.70581 -0.69197 -0.66600 -0.66043 -0.65173 -0.62610 -0.61928 -0.59971 -0.57669 -0.56580 -0.54926 -0.54552 -0.52430 -0.51622 -0.50101 -0.47912 -0.46419 -0.45064 -0.43829 -0.43612 -0.42343 -0.42135 -0.41650 -0.41466 -0.40753 -0.40534 -0.39816 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0.00012 0.00150 -0.01530 0.00028 0.01746 -0.11750 -0.05534 0.11269 0.02953 0.01015 -0.22836 0.03942 0.09685 -0.02599 -1.09869 -0.46928 -0.24155 0.10936 0.07069 0.02439 0.02051 0.07527 0.07381 -0.03761 0.02111 0.15580 -0.03390 0.28373 -0.01814 -0.42203 0.11031 0.15417 -0.32648 0.21928 -0.28373 -1.47630 -0.68693 -0.46359 0.25822 0.31376 0.13423 0.30737 0.19916 -0.25250 -0.32428 0.29264 0.26198 -0.11420 -0.09399 -0.06346 0.10909 0.36845 -0.05363 0.18677 0.00956 -0.08890 -0.09052 0.03302 0.04282 -0.04356 -0.00891 -0.11473 -0.02665 0.03418 -0.06876 -0.02500 0.13657 -0.02011 0.10494 0.10642 0.07452 -0.06899 -0.06531 -0.16056 -0.06534 0.03089 -0.18427 0.04824 -0.26948 0.14777 0.01519 -0.03161 0.01435 -0.06051 0.13243 0.12925 0.07028 0.01023 -0.04606 0.01218 0.03553 0.06754 0.20175 0.05933 -0.10091 0.06696 0.03467 -0.00315 -0.12605 0.01863 0.02667 0.07828 -0.07017 0.10863 0.03604 0.14527 -0.05652 -0.14637 -0.03914 -0.09584 -0.03779 0.20939 0.00169 0.01775 0.04752 0.01689 -0.03517 -0.10309 0.17225 -0.14766 -0.03205 -0.10593 -0.06006 -0.24417 0.08184 0.06349 0.22594 -0.00138 0.08423 -0.17502 -0.53297 0.30972 0.02751 -0.46921 0.57453 -1.05651 -0.21382 0.67408 -0.51558 -0.05973 -0.01436 -0.04799 -0.16700 0.11916 0.15262 -0.24471 -0.22978 0.01656 -0.07921 0.09852 0.08874 -0.00731 0.04324 0.35314 0.22824 -0.58751 -1.55622 -0.69330 0.99422 -0.15385 -0.07291 -0.00541 0.51746 -0.30442 0.35107 -0.25471 0.03028 0.14761 -0.02039 0.03113 0.10474 0.17666 -0.12078 -0.15293 0.05024 0.15313 -0.04994 0.07834 -0.28098 0.00426 -0.07249 0.01518 0.02152 -0.03209 0.09302 -0.03694 -0.13982 0.03198 -0.05740 -0.01507 0.05609 -0.05568 0.23706 0.37606 0.00839 0.00752 -0.00392 -0.00192 -0.17557 0.00185 -0.00494 0.00239 -0.01326 0.02932 0.01518 0.00599 0.00059 -0.00136 -0.00411 -0.00277 -0.00207 -0.00027 -0.01163 0.01824 -0.00522 0.00199 -0.00697 0.05225 -0.00577 0.00025 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 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 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 1 0.1070 -1.4867 0.1942 1.5031 -119.1050 -143.6311 -149.1214 3.4029 -2.4490 0.9272 18.1808 -6.3453 -11.8355 3.4029 -2.4490 0.9272 82.8527 13.5097 44.5114 26.5499 -100.9911 63.9506 -13.0099 2.9178 13.4647 -8.1827 -10205.8092 -1686.5237 -902.8621 131.4087 -35.1040 92.2887 56.4267 182.1840 79.7010 -2122.8104 -2177.5544 -442.0416 -14.1713 58.9648 16.0872 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312.2335999999998 AuxInfo=1/0/N:14,25,23,19,24,15,13,17,9,8,12,20,21,11,7,16,6,18,5,22,4,10,3,1,2/E:(12,13)(24,25)/CRV:3.3,4.3,5.3,6.3,15.3,16.3,18.3,20.3/rA:53OOOCCCC3CCCCCCCC3C3CC3C3CCC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s4;s5;s1s2;s7s10;s8s10;s6;s4;s7s13;s6;s9;s16s17;s16;s1;s2s20;s3s18;s19;s22s23;s3;s5;s6;s8;s8;s9;s9;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s17;s17;s19;s20;s20;s21;s21;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6039197 0.0993100 0.0939774 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= 292 292 293 293 293 MxSgAt= 53 MxSgA2= 53. 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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= 21321 NPrTT= 107562 LenC2= 17970 LenP2D= 55998. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 4.48D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 287 288 289 290 290 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1078.89087364471 -1079.02722056633 -0.136346921618 -1079.31084260834 -0.283622042009 -1079.31740774086 -0.006565132521 -1079.33355961711 -0.016151876247 -1079.33461497268 -0.001055355568 -1079.33466497314 -0.000050000463 -1079.33467521712 -0.000010243978 -1079.33465506022 0.000020156902 -1079.33467171395 -0.000016653732 -1079.33466808535 0.000003628596 -1079.33467244924 -0.000004363889 -1079.33467254582 -0.000000096579 -1079.33467254681 -0.000000000985 -1079.33467254711 -0.000000000309 -1079.33467254711 0.000000000004 -1079.33467254706 0.000000000048 -1079.33467255 17 1.074926098200e+03 -7.084073488287e+03 2.645455068936e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 303236 IEndB= 303236 NGot= 402653184 MDV= 402460531 LenX= 402460531 LenY= 402366454 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 4.21081978e-02 -5.84899495e-01 7.64209287e-02 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 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 -0.003353279 0.019658917 -0.007901578 0.022597959 -0.002560986 0.012074285 -0.001757034 -0.009700582 0.000939649 0.007423501 -0.003182117 -0.004979605 -0.002959909 0.002296658 -0.000655423 0.000126871 0.000974786 -0.008237428 -0.006003201 -0.006445944 -0.000320692 0.001927478 -0.008191595 0.002415795 -0.003296847 -0.002631839 0.002745214 -0.003675847 0.006615009 -0.007088307 -0.003207039 0.010596798 0.000736850 0.001674701 0.000847659 -0.007208105 0.005018692 0.001108783 0.003403999 -0.003394779 0.003370199 -0.001294946 0.011646126 0.006372609 0.007888884 -0.005386707 0.008916344 -0.005581410 -0.001596721 -0.011831539 0.003892967 0.006272385 0.000999678 0.000444530 -0.002921921 0.002715508 0.000187511 -0.014180086 0.003874402 -0.002407425 -0.000887792 -0.012671647 0.007339214 -0.012499587 -0.000478835 -0.000410157 0.008535258 0.007873257 -0.000440458 0.005135783 0.000015877 0.000586629 -0.008412894 -0.010260459 0.000847625 -0.001454820 0.000623783 0.002973860 0.003202992 -0.004574432 0.006535020 -0.004807706 0.004241139 -0.002799214 0.001943958 0.000349621 -0.001886120 0.005030223 0.000436494 -0.000219448 0.000067986 0.000590497 -0.000789286 0.000506103 -0.001748325 -0.005338294 -0.001198508 -0.005636688 -0.001661771 0.000926725 0.000413779 0.002941392 -0.001358317 -0.000329814 0.002341453 0.001264806 -0.000308557 0.000543101 0.001161839 0.001625409 -0.001006652 0.001304901 0.003973758 0.000454695 0.002402351 -0.005155473 -0.006915995 -0.005180729 0.002956284 -0.001153918 -0.007143705 0.001514230 0.004940263 -0.000405648 0.000042706 0.001195894 0.000015889 0.000749477 -0.003406697 -0.002580370 0.005763063 -0.001480683 -0.005487054 -0.005682094 0.003541884 -0.004492723 -0.004820833 0.003096841 -0.006281717 -0.002727428 -0.000127554 -0.007610525 -0.003529257 0.000158947 0.003137837 0.003466802 -0.000560045 0.007266022 -0.001733078 0.000488301 0.007828016 0.000998755 -0.005019417 0.007994559 -0.002546383 0.000829650 0.007122507 0.002765627 0.005346175 0.022597959 0.005346428 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1079.35303964487 -1079.35308333559 -0.000043690729 -1079.35307751865 0.000005816947 -1079.35308861934 -0.000011100698 -1079.35339072815 -0.000302108805 -1079.35340129770 -0.000010569554 -1079.35340084485 0.000000452853 -1079.35340140924 -0.000000564390 -1079.35340143435 -0.000000025114 -1079.35340143465 -0.000000000294 -1079.35340143478 -0.000000000130 -1079.35340143486 -0.000000000084 -1079.35340143 12 1.073841768615e+03 -7.034369176459e+03 2.621229374953e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 303236 IEndB= 303236 NGot= 402653184 MDV= 402460531 LenX= 402460531 LenY= 402366454 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 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 -18.784801 -18.765261 -18.763015 -9.993342 -9.950671 -9.949894 -9.948815 -9.946413 -9.907664 -9.898724 -9.898097 -9.895964 -9.894761 -9.894723 -9.892925 -9.890544 -9.888950 -9.888158 -9.886336 -9.886030 -9.884031 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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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 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 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S 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1.07482 1.30797 0.22636 0.30017 0.48023 1.17436 0.81377 0.71438 0.62401 0.86295 0.85374 0.85379 -0.05843 -0.03381 -0.06716 1.17434 0.81396 0.71263 0.66525 0.85573 0.85713 0.89627 0.02685 -0.02175 0.11216 1.17429 0.81392 0.71453 0.68716 0.86326 0.89653 0.87064 0.05655 0.15412 0.08308 1.17442 0.81388 0.74913 0.39371 0.88535 0.80708 0.87114 -0.13358 0.09894 -0.15576 1.17428 0.81412 0.71945 0.67597 0.85088 0.87962 0.93103 0.06035 0.14782 0.23196 1.17425 0.81413 0.71542 0.68396 0.86832 0.89076 0.90963 0.10896 0.16605 0.21243 1.17470 0.81371 0.76464 0.47098 0.75150 0.85337 0.80437 -0.03411 0.03091 0.02531 1.17423 0.81402 0.72137 0.71197 0.87793 0.87710 0.94004 0.11657 0.15363 0.30513 1.17426 0.81408 0.72228 0.65410 0.88035 0.91163 0.88467 0.10854 0.21839 0.13616 1.17427 0.81411 0.72282 0.66482 0.87636 0.91809 0.87651 0.11007 0.23132 0.11657 1.17425 0.81417 0.72268 0.73527 0.92362 0.90766 0.87157 0.25365 0.23059 0.18009 1.17440 0.81401 0.74136 0.60712 0.89587 0.81383 0.88859 0.12102 0.24490 0.17362 1.17439 0.81375 0.75227 0.43579 0.90860 0.91395 0.76164 -0.12912 -0.25294 0.20532 1.17424 0.81414 0.71972 0.66029 0.86275 0.89083 0.92629 0.09637 0.16868 0.23471 1.17433 0.81375 0.74741 0.44568 0.89675 0.91495 0.78965 -0.10638 -0.01978 0.23117 1.17434 0.81404 0.74757 0.54643 0.91647 0.92643 0.78656 0.09272 0.19732 0.26696 1.17443 0.81417 0.74945 0.60209 0.90009 0.88869 0.79758 0.14873 0.12648 0.11524 1.17443 0.81417 0.75021 0.60171 0.71158 0.91152 0.96395 0.05641 0.12046 0.21877 1.17444 0.81378 0.76935 0.37334 0.94693 0.76912 0.81806 -0.05206 -0.00321 0.21146 1.17440 0.81411 0.75131 0.53781 0.92749 0.91947 0.76157 0.03607 0.08124 0.24471 1.17430 0.81410 0.74375 0.54666 0.92718 0.90628 0.80897 0.15226 0.03900 0.29107 1.17435 0.81431 0.74803 0.68353 0.71256 0.96068 0.96138 0.06579 0.22578 0.18828 0.51577 0.28558 0.51766 0.25163 0.51469 0.24314 0.51488 0.27738 0.51823 0.26046 0.51601 0.23946 0.51173 0.25817 0.50851 0.25940 0.51229 0.26208 0.51295 0.26989 0.51282 0.26816 0.51054 0.25174 0.51296 0.26058 0.51168 0.27047 0.51463 0.26179 0.51622 0.27224 0.51085 0.26254 0.51086 0.24855 0.51724 0.24567 0.51387 0.26035 0.51486 0.27712 0.51390 0.25613 0.51477 0.27971 0.51684 0.26364 0.51631 0.24576 0.51180 0.26917 0.51337 0.24554 0.51175 0.26943 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 O O O C C C C C C C C C C C C C C C C C C C C C C 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 -0.286720 -0.275079 -0.275507 0.262405 -0.092567 -0.314074 0.495691 -0.485489 -0.543925 0.344616 -0.691987 -0.504457 -0.504946 -0.813567 -0.474721 0.416331 -0.548020 0.112473 -0.468852 -0.316943 -0.323220 0.178773 -0.248171 -0.403564 -0.534687 0.198649 0.230704 0.242174 0.207741 0.221306 0.244529 0.230095 0.232087 0.225627 0.217169 0.219022 0.237715 0.226458 0.217855 0.223575 0.211537 0.226606 0.240591 0.237094 0.225773 0.208016 0.229969 0.205515 0.219522 0.237933 0.219032 0.241091 0.218819 0.00000 1.46531643e-01 -4.40188936e-01 2.35442522e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3724 -1.1188 0.5984 1.3224 -119.8084 -143.7132 -149.2755 2.1843 -6.1812 0.8817 17.7906 -6.1142 -11.6765 2.1843 -6.1812 0.8817 118.8100 14.1262 43.0564 24.3260 -88.1787 90.0701 -15.4463 1.4585 15.4309 -3.4542 -10442.6375 -1654.8508 -964.6767 119.4186 -228.1504 159.1896 23.3123 138.8786 36.1648 -2158.2053 -2246.4569 -442.3104 -29.3405 45.2628 36.7252 0 -1079.3534014 6.779E-9 8.268E-5 13.2268959,-4.5457292,-8.6811667,1.6240077,-4.5955668,0.6555376 C01 [X(C22H28O3)] 0.1465316 -0.4401889 0.2354425 @ 0.000452915 0.000029103 0.000004909 0.000014675 -0.000188447 0.000133690 -0.000072770 0.000128809 -0.000023490 -0.000151786 0.000067322 -0.000075908 0.000084645 -0.000095666 -0.000018344 0.000030330 0.000082423 0.000031949 0.000038419 -0.000002024 0.000063907 -0.000119947 0.000019622 0.000047397 0.000053299 0.000006895 -0.000041287 -0.000471534 0.000134646 -0.000364827 0.000181756 -0.000035469 -0.000063081 0.000151590 0.000073038 0.000146909 0.000033574 0.000061102 -0.000037255 0.000004510 -0.000090321 0.000104672 -0.000098298 -0.000005006 0.000019627 0.000003900 -0.000093985 -0.000017922 0.000020237 0.000029410 0.000006579 -0.000095644 0.000035652 -0.000008668 0.000060865 0.000028854 -0.000003711 -0.000189949 -0.000154840 0.000049321 0.000087671 0.000100977 0.000182330 0.000119606 -0.000177306 0.000023725 -0.000032180 0.000041914 0.000002752 -0.000037732 0.000000247 -0.000007416 0.000039260 0.000039600 0.000004051 -0.000013099 0.000020316 0.000008632 -0.000014112 -0.000004651 -0.000014043 0.000006107 -0.000006037 -0.000003354 -0.000023209 -0.000025602 -0.000009572 0.000010162 -0.000002089 0.000013669 0.000002078 -0.000006193 0.000017512 -0.000024713 0.000008881 0.000035733 -0.000041095 0.000026407 0.000017847 0.000001277 0.000013458 -0.000051468 0.000011706 -0.000028408 -0.000035136 -0.000013901 -0.000017083 0.000020259 -0.000013314 -0.000024697 -0.000013303 0.000035331 0.000013114 0.000000282 0.000008728 -0.000005417 -0.000016039 -0.000023027 0.000005498 -0.000015005 -0.000001711 0.000011017 -0.000010650 0.000009464 -0.000014382 -0.000001806 0.000002780 -0.000017478 -0.000000638 -0.000006335 0.000005753 0.000000443 0.000019466 0.000004376 -0.000046688 0.000037822 0.000003781 -0.000013512 0.000030872 -0.000024862 -0.000006153 -0.000052093 0.000004964 -0.000010912 0.000001715 0.000010662 -0.000010443 0.000002779 0.000001813 -0.000003442 -0.000013031 -0.000001350 -0.000017862 -0.000033041 0.000005679 -0.000003431 -0.000015016 0.000005979 0.000009170 312.2335999999998 AuxInfo=1/0/N:14,25,23,19,24,15,13,17,9,8,12,20,21,11,7,16,6,18,5,22,4,10,3,1,2/E:(12,13)(24,25)/CRV:3.3,4.3,5.3,6.3,15.3,16.3,18.3,20.3/rA:53OOOCCCC3CCCCCCCC3C3CC3C3CCC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s4;s5;s1s2;s7s10;s8s10;s6;s4;s7s13;s6;s9;s16s17;s16;s1;s2s20;s3s18;s19;s22s23;s3;s5;s6;s8;s8;s9;s9;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s17;s17;s19;s20;s20;s21;s21;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2078 CBGUSER 000287620 EM64L-G09RevD.01 15-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 153 C1[X(C22H28O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 312.2335999999998 0 1 AuxInfo=1/0/N:14,25,23,19,24,15,13,17,9,8,12,20,21,11,7,16,6,18,5,22,4,10,3,1,2/E:(12,13)(24,25)/CRV:3.3,4.3,5.3,6.3,15.3,16.3,18.3,20.3/rA:53OOOCCCC3CCCCCCCC3C3CC3C3CCC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s4;s5;s1s2;s7s10;s8s10;s6;s4;s7s13;s6;s9;s16s17;s16;s1;s2s20;s3s18;s19;s22s23;s3;s5;s6;s8;s8;s9;s9;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s17;s17;s19;s20;s20;s21;s21;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15233.inp" -scrdir="/scratch/" chk=000287620-Freq.chk nprocshared=4 mem=3GB #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 000287620 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 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 (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| 0.000570 0.000129 0.085911 0.023835 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.260179e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2259.9446203700 306 712 306 92 92 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 53 53 53 1.00e+00 60 F C22H28O3 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 0 312.2335999999998 AuxInfo=1/0/N:14,25,23,19,24,15,13,17,9,8,12,20,21,11,7,16,6,18,5,22,4,10,3,1,2/E:(12,13)(24,25)/CRV:3.3,4.3,5.3,6.3,15.3,16.3,18.3,20.3/rA:53OOOCCCC3CCCCCCCC3C3CC3C3CCC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s4;s5;s1s2;s7s10;s8s10;s6;s4;s7s13;s6;s9;s16s17;s16;s1;s2s20;s3s18;s19;s22s23;s3;s5;s6;s8;s8;s9;s9;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s17;s17;s19;s20;s20;s21;s21;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6039198 0.0993100 0.0939774 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= 21321 NPrTT= 107562 LenC2= 17970 LenP2D= 55998. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 4.48D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 287 288 288 289 290 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1078.93481787778 -1079.06081537406 -0.125997496279 -1079.32709282210 -0.266277448040 -1079.33530737479 -0.008214552690 -1079.35179888406 -0.016491509271 -1079.35288551824 -0.001086634177 -1079.35295216036 -0.000066642122 -1079.35296336122 -0.000011200859 -1079.35326075988 -0.000297398656 -1079.35327255122 -0.000011791341 -1079.35326862581 0.000003925403 -1079.35327343855 -0.000004812732 -1079.35327354351 -0.000000104966 -1079.35327354477 -0.000000001256 -1079.35327354499 -0.000000000220 -1079.35327354501 -0.000000000022 -1079.35327355 16 1.073842446645e+03 -7.034369665476e+03 2.621229324917e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 303748 IEndB= 303748 NGot= 402653184 MDV= 402460019 LenX= 402460019 LenY= 402365942 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 53. Will process 54 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111 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= 402652344 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 730000000 NMat= 162 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 162 NMatS0= 162 NMatT0= 0 NMatD0= 162 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 162 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 159 vectors produced by pass 0 Test12= 1.97D-14 1.00D-09 XBig12= 3.68D+02 8.95D+00. AX will form 159 AO Fock derivatives at one time. 159 vectors produced by pass 1 Test12= 1.97D-14 1.00D-09 XBig12= 9.75D+01 2.21D+00. 159 vectors produced by pass 2 Test12= 1.97D-14 1.00D-09 XBig12= 3.21D-01 4.47D-02. 159 vectors produced by pass 3 Test12= 1.97D-14 1.00D-09 XBig12= 1.34D-04 6.66D-04. 85 vectors produced by pass 4 Test12= 1.97D-14 1.00D-09 XBig12= 1.33D-08 6.41D-06. 5 vectors produced by pass 5 Test12= 1.97D-14 1.00D-09 XBig12= 1.40D-12 1.39D-07. 2 vectors produced by pass 6 Test12= 1.97D-14 1.00D-09 XBig12= 1.69D-15 2.69D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 728 with 162 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 240.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 321.687 -2.061 222.778 -7.931 6.587 177.149 461.566 -1.811 427.535 -31.043 15.322 323.431 (Enter /mnt/data/applications/G09/g09/l716.exe) PT12104.500S 2018-04-15T09:08:33.000+02:00 -18.78480 -18.76527 -18.76302 -9.99333 -9.95067 -9.94989 -9.94881 -9.94641 -9.90766 -9.89872 -9.89809 -9.89596 -9.89476 -9.89472 -9.89293 -9.89054 -9.88894 -9.88814 -9.88634 -9.88602 -9.88403 -9.88400 -9.88160 -9.87824 -9.87651 -0.97607 -0.95909 -0.88933 -0.78190 -0.76485 -0.73366 -0.70665 -0.70030 -0.68712 -0.66266 -0.65829 -0.64920 -0.62578 -0.61888 -0.59927 -0.57206 -0.55870 -0.54996 -0.54402 -0.52273 -0.51393 -0.49804 -0.47939 -0.46081 -0.45540 -0.43502 -0.43448 -0.41870 -0.41442 -0.41324 -0.40811 -0.40471 -0.40199 -0.40049 -0.38875 -0.37863 -0.37220 -0.36609 -0.36189 -0.35941 -0.35251 -0.34803 -0.34514 -0.33851 -0.33600 -0.32860 -0.32551 -0.31703 -0.31581 -0.31321 -0.30002 -0.29880 -0.29747 -0.28925 -0.28512 -0.27919 -0.27025 -0.26935 -0.26602 -0.25206 -0.24622 -0.24154 -0.21503 -0.20761 -0.20171 -0.18815 -0.18125 -0.02267 -0.01596 -0.00185 0.04406 0.04764 0.06123 0.08492 0.08866 0.09423 0.09866 0.10262 0.10316 0.10607 0.10977 0.11497 0.11569 0.12165 0.12360 0.12976 0.13741 0.13812 0.14423 0.14972 0.15300 0.15616 0.15675 0.15851 0.16256 0.16905 0.17006 0.17125 0.17345 0.17786 0.18183 0.18429 0.18880 0.19306 0.19568 0.20029 0.20257 0.20955 0.21272 0.21630 0.21897 0.22505 0.22844 0.22974 0.23392 0.23570 0.23873 0.24249 0.24439 0.24857 0.25661 0.26536 0.27012 0.28014 0.28505 0.29022 0.29582 0.30395 0.30542 0.31187 0.31512 0.31931 0.32419 0.33365 0.33848 0.34054 0.34419 0.35045 0.35241 0.36582 0.36786 0.37029 0.37623 0.38297 0.38690 0.39122 0.39629 0.40144 0.40254 0.40687 0.41231 0.41769 0.42040 0.42573 0.42730 0.43181 0.43371 0.44449 0.44803 0.46392 0.46442 0.46983 0.47465 0.48224 0.49364 0.50392 0.52242 0.52584 0.53106 0.53827 0.55547 0.55654 0.56467 0.57400 0.58654 0.59452 0.61010 0.61131 0.61844 0.62484 0.63794 0.64562 0.66623 0.67741 0.68760 0.69438 0.71245 0.73500 0.74948 0.76292 0.77207 0.79824 0.80743 0.81770 0.82095 0.84321 0.85805 0.86628 0.87925 0.89074 0.89464 0.90775 0.92365 0.93000 0.94711 0.95241 0.96345 0.96858 0.97335 0.98171 0.99564 1.01189 1.02038 1.02684 1.03153 1.04440 1.04730 1.05406 1.05815 1.06114 1.07197 1.09902 1.10425 1.11322 1.11687 1.12324 1.13699 1.14427 1.14834 1.16120 1.17002 1.17851 1.19970 1.20897 1.21034 1.21546 1.22882 1.24764 1.25803 1.26359 1.28033 1.31634 1.35105 1.35722 1.37385 1.38735 1.41449 1.43746 1.45893 1.51600 1.52989 1.56498 1.58718 1.78759 1.79824 1.84107 22.34048 22.45073 22.49019 22.51860 22.54603 22.56515 22.58354 22.59667 22.62273 22.63437 22.65206 22.66534 22.67360 22.69314 22.70488 22.71543 22.73381 22.74393 22.77411 22.78502 22.78810 22.82962 41.56690 41.56740 41.59520 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 O O O C C C C C C C C C C C C C C C C C C C C C C 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 -0.286789 -0.275122 -0.275518 0.262140 -0.091648 -0.314574 0.495615 -0.485729 -0.544187 0.344794 -0.691971 -0.504358 -0.504805 -0.813520 -0.474587 0.416602 -0.547941 0.112449 -0.468906 -0.316823 -0.323173 0.178731 -0.248148 -0.403551 -0.534666 0.198513 0.230761 0.242163 0.207755 0.221326 0.244538 0.230103 0.232011 0.225538 0.217170 0.219041 0.237707 0.226468 0.217845 0.223533 0.211494 0.226567 0.240560 0.237098 0.225747 0.207970 0.229958 0.205480 0.219504 0.237919 0.219028 0.241084 0.218806 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 O O O C C C C C C C C C C C C C C C C C C C C C C -0.286789 -0.275122 -0.275518 0.262140 0.106865 -0.083813 0.495615 -0.035811 -0.078324 0.344794 -0.229858 -0.061650 -0.048058 -0.145674 -0.263093 0.416602 -0.080814 0.112449 -0.231809 0.116895 0.112265 0.178731 -0.028644 -0.165631 0.144253 0.00000 1.54242659e-01 4.58081574e-01 -1.92280363e-01 3.21686554e+02 -2.06059540e+00 2.22777624e+02 -7.93064482e+00 6.58667809e+00 1.77149035e+02 -17.7524 -5.3184 -0.0004 0.0007 0.0009 4.3875 26.6540 36.8489 51.7375 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.5610 36.6875 51.5810 53.5559 84.1837 101.2008 118.3059 157.7744 164.4865 180.3686 188.3732 206.8606 212.5741 230.4815 235.1235 246.5798 261.8530 281.5648 294.5871 301.8070 313.2869 334.9394 383.0180 390.2139 392.8840 402.6782 436.8483 457.4430 476.3949 486.0293 510.2408 548.0200 555.9949 564.9534 592.5066 608.8138 609.7752 616.2210 645.2449 661.7134 693.4895 711.7796 719.3045 745.4571 779.8161 795.6178 806.2198 812.1621 828.7062 842.7803 862.3046 867.0245 873.5998 904.3799 913.7445 930.6295 936.9756 952.0556 953.9802 957.2140 967.1831 977.1428 983.2074 991.2942 1017.9926 1019.7884 1040.5929 1050.4578 1057.9212 1066.1896 1085.0920 1106.3638 1112.4344 1113.7241 1116.6261 1132.5068 1142.9558 1148.6320 1154.4841 1161.9505 1173.0023 1182.2343 1185.4461 1191.8807 1196.7793 1200.9673 1215.7677 1231.4738 1234.1949 1242.1424 1246.2695 1262.2140 1287.4878 1292.1965 1302.3634 1308.3930 1318.6655 1319.2831 1326.9221 1334.3575 1339.6867 1344.3451 1345.5830 1366.0192 1374.0268 1388.0769 1392.4391 1432.0849 1441.0723 1448.7057 1454.8120 1458.7793 1460.7328 1466.2553 1467.2396 1470.8409 1471.8100 1474.4271 1475.4694 1481.8718 1486.6694 1491.0002 1593.8098 1604.4781 1685.1595 2946.9954 2956.5997 2959.9699 2961.5573 2975.5019 2978.2565 2979.6652 2981.9962 2983.0465 2986.9161 3001.0237 3008.1925 3008.8761 3027.3462 3042.8995 3050.7052 3056.1298 3063.5499 3067.8549 3069.0633 3080.2430 3084.7944 3086.5973 3097.0022 3115.4406 3119.4940 3139.7889 3164.7645 4.3892 3.8162 3.5771 3.6637 3.7451 3.6612 3.6690 3.3559 2.3890 3.4075 1.5305 2.2692 1.8569 3.3435 2.9526 2.0119 2.0875 2.2882 2.5536 3.0333 2.9441 2.9715 2.6409 3.3178 2.6290 2.8364 3.4276 3.3747 4.6861 4.0105 3.3325 3.9522 4.5599 4.5477 3.3872 2.9667 2.6261 4.0403 3.9300 3.2521 2.9646 4.3537 2.0891 3.3525 1.8460 4.5391 1.5339 2.3221 2.2813 1.8928 2.2675 1.5470 2.1692 2.2342 3.1601 2.2755 2.4020 1.9163 2.2738 2.0201 1.8862 1.9735 2.8677 2.6337 2.1518 2.4987 2.3716 2.8947 2.9139 2.4978 1.9206 1.6830 1.5127 1.7037 1.9185 2.7868 1.3134 1.7277 1.5462 1.1625 2.1650 1.2553 1.6634 1.5448 1.3134 2.3615 1.6471 2.0731 1.5563 2.1422 1.5237 1.5172 1.4636 1.4810 1.4297 1.5335 1.3799 1.3368 1.2459 1.4907 1.6679 1.7177 1.3582 1.5022 1.5060 1.3596 3.9452 1.3164 1.0861 1.3754 1.8275 1.0795 1.0952 1.0507 1.0891 1.3326 1.0882 1.0639 1.0903 1.5216 1.0695 1.0862 6.6508 7.2258 7.8592 1.0820 1.0329 1.0640 1.0673 1.0399 1.0693 1.0634 1.0798 1.0619 1.0621 1.0651 1.0619 1.0944 1.0890 1.1036 1.0999 1.0971 1.1007 1.0976 1.0990 1.0982 1.0991 1.0905 1.1016 1.0868 1.0993 1.0923 1.0960 0.0017 0.0030 0.0056 0.0062 0.0156 0.0221 0.0303 0.0492 0.0381 0.0653 0.0320 0.0572 0.0494 0.1046 0.0962 0.0721 0.0843 0.1069 0.1306 0.1628 0.1702 0.1964 0.2283 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