Gaussian 09 GINC-KIMIK2123 CBGUSER 000018246 EM64L-G09RevD.01 27-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 326.24029999999976 0 1 AuxInfo=1/0/N:11,20,10,25,26,21,23,22,24,7,16,18,17,19,6,8,9,14,15,5,13,12,4,3,2,1/E:(4,5)(6,7,8,9)(11,12,13,14)(18,19)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,18.3,19.3,21.3,24.1/rA:53OOO1NCCCCCCCCC3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s4s7;s1s5;s4;s10;s2;s1s3s12;s12;s12;s14;s15;s14;s15;s2;s16;s17;s18;s19;s21s23;s22s24;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s16;s17;s18;s19;s20;s20;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29297.inp" -scrdir="/scratch/" chk=000018246.chk nprocshared=8 mem=31GB #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 000018246 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 14 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 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 14 14 15 15 16 16 17 17 18 18 19 19 20 20 20 21 21 22 22 23 23 24 24 25 26 9 13 12 20 13 5 8 10 6 9 27 7 28 29 8 30 31 32 33 34 35 11 36 37 38 39 40 13 14 15 16 18 17 19 21 41 22 42 23 43 24 44 45 46 47 25 48 26 49 25 50 26 51 52 53 1.4165 1.3765 1.4422 1.4136 1.2253 1.4694 1.4651 1.4579 1.5301 1.5236 1.0997 1.5247 1.0956 1.097 1.5197 1.0946 1.0964 1.0945 1.0978 1.0973 1.096 1.5193 1.0973 1.0957 1.0957 1.0955 1.0945 1.5308 1.5306 1.5304 1.3758 1.3758 1.3759 1.376 1.3948 1.0841 1.3948 1.0852 1.395 1.0852 1.3949 1.0852 1.0953 1.0961 1.0936 1.3948 1.086 1.3948 1.0861 1.3948 1.0862 1.3948 1.0861 1.086 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 12 5 5 8 4 4 4 6 6 9 5 5 5 7 7 28 6 6 6 8 8 30 4 4 4 7 7 32 1 1 1 5 5 34 4 4 4 11 11 36 10 10 10 38 38 39 2 2 2 13 13 14 1 1 3 12 12 16 12 12 17 14 14 21 15 15 22 14 14 23 15 15 24 2 2 2 45 45 46 16 16 25 17 17 26 18 18 25 19 19 26 21 21 23 22 22 24 1 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 13 20 8 10 10 6 9 27 9 27 27 7 28 29 28 29 29 8 30 31 30 31 31 7 32 33 32 33 33 5 34 35 34 35 35 11 36 37 36 37 37 38 39 40 39 40 40 13 14 15 14 15 15 3 12 12 16 18 18 17 19 19 21 41 41 22 42 42 23 43 43 24 44 44 45 46 47 46 47 47 25 48 48 26 49 49 25 50 50 26 51 51 23 52 52 24 53 53 116.2298 110.7489 104.9274 113.3399 111.4947 102.6765 113.4025 111.1686 111.7756 107.8906 109.6477 105.3024 111.212 112.2191 111.153 109.3922 107.5919 105.1989 111.7631 109.697 111.5713 110.7847 107.8406 103.3452 112.9381 111.8499 110.1836 109.5808 108.8206 108.6383 109.4894 108.9916 110.6462 110.3845 108.6671 111.1819 111.7392 109.5855 109.2885 107.702 107.1819 109.651 111.5065 112.3744 107.46 106.937 108.6922 98.7192 110.2333 109.6356 113.9992 112.6954 110.8918 124.1312 110.9726 124.8726 118.5861 118.5978 122.8161 118.6014 118.6058 122.7927 118.5971 123.5963 117.6844 118.6073 122.6127 118.7774 118.5789 122.8262 118.5827 118.5953 122.5954 118.8049 107.2216 109.6052 117.6804 105.8903 107.0674 108.7228 119.9991 120.0302 119.9643 119.997 120.0169 119.9859 120.0086 120.0059 119.9847 120.0022 120.0052 119.9924 120.0003 119.9977 120.0013 120.0055 119.9973 119.9972 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 9 9 20 20 20 12 12 12 8 8 8 10 10 10 5 5 5 10 10 10 5 5 5 8 8 8 4 4 4 9 9 9 27 27 27 4 4 4 6 6 6 27 27 27 5 5 5 28 28 28 29 29 29 6 6 6 30 30 30 31 31 31 4 4 4 36 36 36 37 37 37 2 2 14 14 15 15 2 2 13 13 15 15 2 2 13 13 14 14 12 12 18 18 12 12 16 16 12 12 19 19 12 12 17 17 14 14 41 41 15 15 42 42 14 14 43 43 15 15 44 44 16 16 48 48 17 17 49 49 18 18 50 50 19 19 51 51 1 1 1 1 1 2 2 2 2 2 2 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 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 9 9 9 13 13 12 12 12 20 20 20 5 5 5 5 5 5 8 8 8 8 8 8 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 25 25 25 25 26 26 26 26 5 34 35 3 12 13 14 15 45 46 47 6 9 27 6 9 27 7 32 33 7 32 33 11 36 37 11 36 37 7 28 29 7 28 29 7 28 29 1 34 35 1 34 35 1 34 35 8 30 31 8 30 31 8 30 31 4 32 33 4 32 33 4 32 33 38 39 40 38 39 40 38 39 40 1 3 1 3 1 3 16 18 16 18 16 18 17 19 17 19 17 19 21 41 21 41 23 43 23 43 22 42 22 42 24 44 24 44 25 48 25 48 26 49 26 49 25 50 25 50 26 51 26 51 23 52 23 52 24 53 24 53 21 52 21 52 22 53 22 53 179.9999 -59.0631 59.6792 -0.0038 -178.3104 -59.6694 60.0049 -177.6493 -148.9201 96.5798 -28.284 -41.8776 -162.6528 73.2581 -163.7507 75.4741 -48.615 42.0004 161.042 -75.7886 165.0698 -75.8886 47.2808 176.7145 54.3095 -64.3385 58.5863 -63.8187 177.5333 25.0852 145.5831 -93.8366 146.9722 -92.5298 28.0504 -92.4022 28.0958 148.676 175.0205 54.7986 -65.5261 59.5289 -60.693 178.9823 -60.067 179.7111 59.3863 -0.2383 121.0056 -119.4364 -120.7751 0.4689 120.0269 120.5549 -118.2011 1.3569 -24.8441 -145.7723 94.5205 -146.2133 92.8585 -26.8488 93.6254 -27.3028 -147.01 171.0161 52.1252 -70.1995 -65.1725 175.9366 53.6119 50.9463 -67.9447 169.7307 -64.8823 116.8262 178.2921 0.0006 50.7528 -127.5387 -148.3945 31.5847 -38.4597 141.5195 90.0026 -90.0182 -31.9623 148.0255 -140.8474 39.1403 89.9906 -90.0217 179.9878 -4.1302 0.0095 175.8916 -179.9842 1.3082 -0.006 -178.7136 179.9867 -0.6023 -0.0005 179.4105 -179.9848 0.7925 0.0024 -179.2203 -0.0114 179.0674 -176.1382 2.9405 0.0039 179.8468 -179.43 0.4129 0.0043 -179.6612 178.7676 -0.8979 -0.0077 -179.8183 179.245 -0.5656 0.01 179.7133 -179.0693 0.6339 -0.0092 179.92 -179.8521 0.077 -0.0065 -179.7097 179.6591 -0.0441 0.0111 -179.9181 179.8218 -0.1074 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 303 318 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= 22155 NPrTT= 112255 LenC2= 18689 LenP2D= 57091. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 7.81D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 303 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00139 0.00169 0.00245 0.00413 0.00540 0.00565 0.00654 0.00859 0.01043 0.01270 0.01532 0.01667 0.01789 0.01935 0.02156 0.02157 0.02158 0.02158 0.02159 0.02161 0.02168 0.02179 0.02207 0.02219 0.02272 0.02297 0.02308 0.02313 0.02358 0.02381 0.02616 0.02685 0.03323 0.04246 0.04446 0.04778 0.04992 0.05103 0.05303 0.05477 0.05579 0.05615 0.05659 0.05718 0.05886 0.06233 0.06339 0.06580 0.06737 0.06842 0.07059 0.08285 0.09289 0.09437 0.09657 0.10074 0.10346 0.10694 0.10863 0.11179 0.12893 0.13179 0.14129 0.15259 0.15900 0.15968 0.15988 0.15997 0.16000 0.16000 0.16001 0.16002 0.16005 0.16009 0.16016 0.16045 0.16094 0.16229 0.16448 0.16885 0.18128 0.19463 0.20350 0.21234 0.21988 0.22007 0.22023 0.22053 0.22129 0.22429 0.22858 0.23709 0.24718 0.25400 0.26171 0.27589 0.28643 0.28984 0.29400 0.29742 0.29991 0.30467 0.30702 0.31188 0.31955 0.33611 0.33794 0.33960 0.33975 0.34039 0.34071 0.34110 0.34160 0.34174 0.34184 0.34205 0.34252 0.34306 0.34313 0.34367 0.34385 0.34489 0.34719 0.34979 0.35222 0.35258 0.35266 0.35271 0.35272 0.35279 0.35359 0.35387 0.35500 0.36313 0.36920 0.37507 0.39163 0.42541 0.42564 0.42717 0.43539 0.44056 0.45982 0.46451 0.46502 0.46583 0.47417 0.48725 0.48982 0.49800 0.49914 0.50797 0.91665 RFO step: Lambda=-2.42257027D-08. 1 2 3 0.00208022 0.00000168 0.00000000 0.00000105 0.00000029 0.00000029 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 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 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 2.83337 2.60999 2.83079 2.78552 2.37614 2.83287 2.80934 2.79107 2.93738 2.90083 2.10116 2.93108 2.08856 2.08443 2.91490 2.08504 2.08898 2.08748 2.11698 2.08734 2.08736 2.91025 2.12005 2.09186 2.08904 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-0.00001 2.83337 2.61003 2.83070 2.78551 2.37610 2.83288 2.80931 2.79108 2.93736 2.90084 2.10118 2.93105 2.08858 2.08445 2.91494 2.08504 2.08898 2.08748 2.11697 2.08734 2.08735 2.91023 2.12003 2.09187 2.08903 2.08690 2.08791 2.94204 2.90854 2.91022 2.67415 2.68519 2.67272 2.67680 2.67483 2.06561 2.67062 2.06470 2.66249 2.07088 2.66698 2.07152 2.08179 2.08820 2.08948 2.66767 2.07085 2.67119 2.07155 2.67595 2.07078 2.67314 2.07117 2.07090 2.07131 2.03645 2.03404 1.90381 2.01637 2.02843 1.84282 1.87529 1.95174 1.98210 1.92460 1.88769 1.81549 1.91563 1.95212 1.91857 1.98690 1.87486 1.78716 1.97115 1.93454 1.96450 1.91742 1.88815 1.80493 1.93791 1.95034 1.96736 1.92297 1.88113 1.86441 1.89787 1.90273 1.94989 1.95324 1.89445 1.96538 1.94138 1.88376 1.90686 1.90120 1.86185 1.92750 1.92388 1.94656 1.89718 1.87952 1.88770 1.81850 1.92923 1.83760 1.98381 1.95187 1.93382 2.14480 1.95887 2.17553 2.17119 2.03654 2.07539 2.11359 2.08758 2.08175 2.09957 2.09860 2.08480 2.09823 2.07655 2.10836 2.10806 2.07480 2.10033 2.10293 2.09080 2.08941 1.82073 1.94777 1.94180 1.92561 1.91863 1.90802 2.10278 2.08578 2.09459 2.10165 2.08790 2.09364 2.09540 2.09149 2.09628 2.09721 2.09005 2.09591 2.08511 2.09921 2.09886 2.08456 2.10010 2.09851 3.04661 -1.12962 0.93293 -0.04044 3.00935 -1.23215 0.90534 2.99455 -3.11432 1.08976 -1.04654 -0.12128 -2.24214 1.97217 -2.44434 1.71798 -0.35089 0.50608 2.62040 -1.56187 2.82285 -1.34602 0.75490 -2.89146 1.24449 -0.79230 1.12768 -1.01954 -3.05633 -0.31010 1.74200 -2.46201 1.74010 -2.49099 -0.41181 -2.42131 -0.36922 1.70996 -3.04873 1.16103 -0.96748 1.20322 -0.87021 -2.99871 -0.93902 -3.01244 1.14224 0.60726 2.72435 -1.43687 -1.44279 0.67429 2.79626 2.73630 -1.42980 0.69217 -0.68222 -2.77653 1.40462 -2.80387 1.38501 -0.71703 1.37412 -0.72018 -2.82222 3.08438 0.98769 -1.10950 -1.03239 -3.12908 1.05691 0.99529 -1.10140 3.08459 -1.74673 1.30115 2.43524 -0.80007 0.22937 -3.00594 -2.16892 0.98527 -0.13133 3.02286 2.08400 -1.04500 0.27083 -2.89588 -1.69336 1.42311 2.35699 -0.80972 -3.12141 0.04291 0.00732 -3.11154 3.13219 -0.00991 0.00247 -3.13962 3.12006 -0.03129 0.00351 3.13534 -3.11287 0.03831 0.00406 -3.12794 -0.01070 3.13952 3.10835 -0.02463 -0.00931 3.13424 -3.14097 0.00259 -0.00898 3.13927 3.13312 -0.00181 -0.00589 -3.14087 3.12613 -0.00886 0.00415 -3.13754 3.13708 -0.00461 0.00747 -3.14064 -3.13609 -0.00102 0.00562 -3.13588 3.14054 -0.00096 0.00011 -3.13497 3.13507 -0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000053 0.000006 0.007893 0.002080 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.848923e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 14 14 15 15 16 16 17 17 18 18 19 19 20 20 20 21 21 22 22 23 23 24 24 25 26 9 13 12 20 13 5 8 10 6 9 27 7 28 29 8 30 31 32 33 34 35 11 36 37 38 39 40 13 14 15 16 18 17 19 21 41 22 42 23 43 24 44 45 46 47 25 48 26 49 25 50 26 51 52 53 1.4994 1.3811 1.498 1.474 1.2574 1.4991 1.4866 1.477 1.5544 1.5351 1.1119 1.5511 1.1052 1.103 1.5425 1.1034 1.1054 1.1046 1.1203 1.1046 1.1046 1.54 1.1219 1.107 1.1055 1.1043 1.1049 1.5568 1.5391 1.54 1.4151 1.421 1.4143 1.4165 1.4155 1.0931 1.4133 1.0926 1.4089 1.0959 1.4113 1.0962 1.1016 1.105 1.1057 1.4117 1.0958 1.4135 1.0962 1.4161 1.0958 1.4146 1.096 1.0959 1.0961 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 9 12 5 5 8 4 4 4 6 6 9 5 5 5 7 7 28 6 6 6 8 8 30 4 4 4 7 7 32 1 1 1 5 5 34 4 4 4 11 11 36 10 10 10 38 38 39 2 2 2 13 13 14 1 1 3 12 12 16 12 12 17 14 14 21 15 15 22 14 14 23 15 15 24 2 2 2 45 45 46 16 16 25 17 17 26 18 18 25 19 19 26 21 21 23 22 22 24 1 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 13 20 8 10 10 6 9 27 9 27 27 7 28 29 28 29 29 8 30 31 30 31 31 7 32 33 32 33 33 5 34 35 34 35 35 11 36 37 36 37 37 38 39 40 39 40 40 13 14 15 14 15 15 3 12 12 16 18 18 17 19 19 21 41 41 22 42 42 23 43 43 24 44 44 45 46 47 46 47 47 25 48 48 26 49 49 25 50 50 26 51 51 23 52 52 24 53 53 116.6832 116.5368 109.0796 115.5272 116.2146 105.5872 107.4506 111.826 113.5637 110.2711 108.1541 104.0205 109.7593 111.8476 109.9253 113.8395 107.4219 102.3982 112.9375 110.8423 112.5573 109.8625 108.1798 103.418 111.0353 111.7432 112.7207 110.1786 107.7803 106.8151 108.7434 109.0192 111.7221 111.9149 108.5438 112.6096 111.2323 107.9326 109.2538 108.9299 106.6763 110.4363 110.2318 111.5294 108.7005 107.6887 108.1575 104.1801 110.5386 105.2872 113.6767 111.8331 110.7966 122.8869 112.2327 124.6518 124.4037 116.6825 118.9102 121.1047 119.6032 119.2768 120.2959 120.2395 119.452 120.2187 118.9777 120.8012 120.7839 118.8774 120.3386 120.489 119.7933 119.7154 104.3184 111.5962 111.2557 110.3292 109.9293 109.3267 120.4815 119.5057 120.0109 120.4156 119.6274 119.9569 120.057 119.8341 120.1078 120.1609 119.7519 120.0862 119.4677 120.2762 120.2561 119.4366 120.3264 120.236 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 13 9 9 20 20 20 12 12 12 8 8 8 10 10 10 5 5 5 10 10 10 5 5 5 8 8 8 4 4 4 9 9 9 27 27 27 4 4 4 6 6 6 27 27 27 5 5 5 28 28 28 29 29 29 6 6 6 30 30 30 31 31 31 4 4 4 36 36 36 37 37 37 2 2 14 14 15 15 2 2 13 13 15 15 2 2 13 13 14 14 12 12 18 18 12 12 16 16 12 12 19 19 12 12 17 17 14 14 41 41 15 15 42 42 14 14 43 43 15 15 44 44 16 16 48 48 17 17 49 49 18 18 50 50 19 19 51 1 1 1 1 1 2 2 2 2 2 2 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 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 9 9 9 13 13 12 12 12 20 20 20 5 5 5 5 5 5 8 8 8 8 8 8 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 25 25 25 25 26 26 26 5 34 35 3 12 13 14 15 45 46 47 6 9 27 6 9 27 7 32 33 7 32 33 11 36 37 11 36 37 7 28 29 7 28 29 7 28 29 1 34 35 1 34 35 1 34 35 8 30 31 8 30 31 8 30 31 4 32 33 4 32 33 4 32 33 38 39 40 38 39 40 38 39 40 1 3 1 3 1 3 16 18 16 18 16 18 17 19 17 19 17 19 21 41 21 41 23 43 23 43 22 42 22 42 24 44 24 44 25 48 25 48 26 49 26 49 25 50 25 50 26 51 26 51 23 52 23 52 24 53 24 53 21 52 21 52 22 53 22 174.6588 -64.6217 53.5553 -2.3371 172.3994 -70.6421 51.8357 171.536 -178.5081 62.3707 -60.0346 -6.9488 -128.4656 112.9976 -140.0394 98.4438 -20.093 28.9921 150.135 -89.4934 161.7241 -77.133 43.2386 -165.6615 71.3123 -45.3875 64.6278 -58.3983 -175.0981 -17.7621 99.8146 -141.0564 99.7103 -142.713 -23.5839 -138.7262 -21.1496 97.9795 -174.681 66.5199 -55.4367 68.9346 -49.8644 -171.821 -53.8027 -172.6017 65.4416 34.7861 156.0861 -82.3385 -82.6756 38.6243 160.1998 156.7702 -81.9299 39.6456 -39.0817 -159.0789 80.4839 -160.6426 79.3602 -41.0769 78.7418 -41.2554 -161.6926 176.7329 56.6014 -63.5595 -59.1417 -179.2732 60.5659 57.0348 -63.0967 176.7424 -100.0767 74.5499 139.5312 -45.8422 13.1385 -172.2348 -124.1444 56.5497 -7.4057 173.2883 119.5302 -59.7757 15.4302 -166.0001 -97.0948 81.4749 134.9593 -46.471 -178.8678 2.4338 0.4237 -178.2746 179.4845 -0.5407 0.1387 -179.8866 178.7744 -1.7787 0.2001 179.6469 -178.3646 2.184 0.2315 -179.22 -0.6157 179.8793 178.0929 -1.4122 -0.5307 179.5815 -179.9674 0.1449 -0.5142 179.868 179.5114 -0.1064 -0.3359 -179.9586 179.116 -0.5067 0.238 -179.7673 179.7405 -0.2647 0.4249 -179.9472 -179.6877 -0.0598 0.3235 -179.6713 179.9402 -0.0546 0.007 -179.6213 179.6284 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 326.24029999999976 AuxInfo=1/0/N:11,20,10,25,26,21,23,22,24,7,16,18,17,19,6,8,9,14,15,5,13,12,4,3,2,1/E:(4,5)(6,7,8,9)(11,12,13,14)(18,19)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,18.3,19.3,21.3,24.1/rA:53OOO1NCCCCCCCCC3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s4s7;s1s5;s4;s10;s2;s1s3s12;s12;s12;s14;s15;s14;s15;s2;s16;s17;s18;s19;s21s23;s22s24;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s16;s17;s18;s19;s20;s20;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3411286 0.1126531 0.1024937 -9.97352 -9.94466 -9.92628 -9.92034 -9.91102 -9.91067 -9.90786 -9.90605 -9.90012 -9.89950 -9.89864 -9.89863 -9.89819 -9.89780 -9.89701 -9.89664 -9.89497 -9.89437 -9.88126 -9.87905 -9.87734 -1.03571 -0.97009 -0.95482 -0.86367 -0.79616 -0.78504 -0.73206 -0.72311 -0.70024 -0.68156 -0.67939 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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 1 -0.8604 1.1089 0.0820 1.4059 -141.4157 -153.4385 -144.6759 -5.1610 -4.8004 3.0365 5.0943 -6.9285 1.8342 -5.1610 -4.8004 3.0365 59.0201 63.1964 8.6638 34.6079 -13.6816 -12.6281 29.4551 -2.2187 -7.4477 -10.7925 -10418.6781 -2609.6192 -1532.3458 -283.5729 -5.1080 68.1237 25.5985 31.3896 7.3744 -2305.6869 -1992.2230 -669.2529 -76.3695 18.9472 -18.7485 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 326.24029999999976 AuxInfo=1/0/N:11,20,10,25,26,21,23,22,24,7,16,18,17,19,6,8,9,14,15,5,13,12,4,3,2,1/E:(4,5)(6,7,8,9)(11,12,13,14)(18,19)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,18.3,19.3,21.3,24.1/rA:53OOO1NCCCCCCCCC3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s4s7;s1s5;s4;s10;s2;s1s3s12;s12;s12;s14;s15;s14;s15;s2;s16;s17;s18;s19;s21s23;s22s24;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s16;s17;s18;s19;s20;s20;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3179566 0.1140971 0.1012484 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= 302 302 302 302 302 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 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= 22155 NPrTT= 112255 LenC2= 18656 LenP2D= 56741. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 7.59D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 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= 302 302 302 302 302 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1132.90309920994 -1132.96834007611 -0.065240866170 -1133.23755584620 -0.269215770093 -1132.01546111101 1.222094735193 -1133.25908719851 -1.243626087498 -1133.38968644511 -0.130599246604 -1133.39120496771 -0.001518522596 -1133.39191830849 -0.000713340781 -1133.39201940272 -0.000101094227 -1133.39203026572 -0.000010863004 -1133.39234740948 -0.000317143762 -1133.39234798337 -0.000000573886 -1133.39234792829 0.000000055076 -1133.39234830864 -0.000000380351 -1133.39234835757 -0.000000048924 -1133.39234835987 -0.000000002305 -1133.39234836014 -0.000000000270 -1133.39234836017 -0.000000000032 -1133.39234836 18 1.129685962350e+03 -7.405810763713e+03 2.760529420617e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1238869860. IVT= 318840 IEndB= 318840 NGot= 4160749568 MDV= 2937507489 LenX= 2937507489 LenY= 2937408452 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= 49455 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.38498122e-01 4.36285592e-01 3.22541285e-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 7 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 0.022743920 0.018895513 -0.014535691 0.017893287 0.030106970 -0.017735721 -0.009122439 -0.037463464 0.017220482 0.000148113 -0.005866587 0.009060093 0.009585349 -0.006159135 -0.014565942 0.011399766 0.006038661 -0.011059003 -0.007538003 0.001488611 -0.015177716 -0.005760046 -0.005895392 -0.012804620 -0.029949908 -0.013372624 0.014641135 -0.002482089 -0.014997462 0.006074127 -0.006292487 -0.001359020 0.008493007 -0.005038769 0.005017097 0.003556397 0.005919133 0.031241116 0.015662112 -0.045531980 0.016040271 -0.002963788 -0.003144115 -0.046470500 -0.015469344 0.012471487 -0.005484277 0.027613854 0.009302522 0.017249880 -0.016134058 0.022523948 0.001254584 -0.014643890 -0.004816834 0.010313351 0.021240609 -0.009144821 -0.027968671 -0.033773223 0.003772656 -0.003861226 0.010749027 0.003808623 0.008683963 -0.007114515 0.009581188 0.000854359 -0.007915230 -0.003093231 0.002757748 0.012445981 0.011775553 -0.007133032 0.003168742 -0.000737179 0.013513600 0.003177664 0.002714174 0.010941383 0.007862734 0.005622874 0.001891349 -0.000787193 0.005378009 -0.003486552 0.001131406 -0.003220944 0.004182798 -0.003985941 -0.003180820 -0.002636701 -0.002933831 -0.004755951 -0.002615699 0.004826771 -0.003937381 0.012127678 0.006941597 -0.004002999 -0.005849830 -0.000401581 0.000905912 -0.003968878 0.008209473 0.001198684 0.015011452 0.003730600 0.006415429 -0.002702482 0.002904314 -0.001932891 -0.000196562 0.006889123 0.000649651 -0.004825556 -0.003360585 -0.004306136 0.002765151 -0.003179968 -0.006649667 -0.000687356 -0.000670285 -0.000986026 -0.006185971 -0.004275342 -0.006133729 0.002314932 -0.004777130 -0.002320039 -0.006727348 0.002705120 0.002774224 0.000060127 -0.006157844 -0.008865241 -0.005451477 0.002507540 0.004826590 0.000826148 0.007083009 0.000995458 -0.002877782 0.005930387 0.001889627 0.004709622 -0.004330372 0.005037913 0.000212279 -0.004311141 -0.002111127 0.002165950 0.006040802 0.006072836 -0.003020317 0.001476208 -0.000352076 0.006599304 0.001721641 0.046470500 0.011551081 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1133.43604964114 -1133.43608252991 -0.000032888769 -1133.43608219765 0.000000332260 -1133.43608266403 -0.000000466381 -1133.43608270826 -0.000000044226 -1133.43608271929 -0.000000011034 -1133.43608272057 -0.000000001277 -1133.43608272057 -0.000000000004 -1133.43608272064 -0.000000000066 -1133.43608272 9 1.127677885875e+03 -7.325933274824e+03 2.722118171889e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1238869860. IVT= 318840 IEndB= 318840 NGot= 4160749568 MDV= 2937507489 LenX= 2937507489 LenY= 2937408452 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= 49455 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.804863 -18.772087 -18.761059 -13.983785 -10.026898 -9.982889 -9.945621 -9.927696 -9.926276 -9.919081 -9.918199 -9.914919 -9.911591 -9.907919 -9.906715 -9.906476 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 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 1.13228 0.85931 0.94360 0.89748 0.98889 1.22392 1.24718 0.11056 0.38445 0.41535 1.13230 0.85935 0.93790 0.92919 1.35780 1.05929 1.02754 0.48047 0.22698 0.25125 1.13247 0.85915 0.97274 0.85362 1.31749 1.06047 1.02280 0.42247 0.24206 0.31089 1.15943 0.83076 0.83665 0.76861 0.89391 1.19220 0.93163 0.06650 0.35790 0.06531 1.17431 0.81399 0.73371 0.53482 0.82082 0.89870 0.89914 -0.01438 0.11300 0.03433 1.17424 0.81417 0.72633 0.60548 0.88491 0.93842 0.86441 0.09716 0.28053 0.09829 1.17423 0.81419 0.72470 0.60264 0.86190 0.93345 0.89374 0.08593 0.23285 0.13818 1.17428 0.81414 0.73475 0.60380 0.89694 0.90655 0.85603 0.13974 0.18669 0.06558 1.17430 0.81406 0.74842 0.61830 0.76206 0.92151 0.94865 0.04234 0.14764 0.21279 1.17427 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0.93579 0.91259 0.22702 0.06997 0.05708 1.17437 0.81409 0.75372 0.52046 0.92041 0.79561 0.91211 0.11770 0.18669 0.06109 1.17437 0.81408 0.75445 0.51684 0.77947 0.92572 0.92244 0.23126 -0.00980 0.15186 1.17438 0.81412 0.75554 0.52401 0.92535 0.79830 0.90261 0.13584 0.20805 0.00785 1.17438 0.81412 0.75516 0.52178 0.78090 0.94310 0.90333 0.20860 0.14096 0.00905 0.52173 0.25032 0.51815 0.25196 0.51940 0.24623 0.51944 0.26674 0.51950 0.25445 0.52161 0.25087 0.52179 0.29580 0.51440 0.24622 0.52092 0.25303 0.52052 0.29669 0.52296 0.25959 0.51453 0.26742 0.51216 0.25526 0.51744 0.25186 0.51861 0.23381 0.51726 0.22091 0.51822 0.21655 0.52231 0.24510 0.51821 0.24556 0.51914 0.25450 0.51319 0.23324 0.52120 0.24719 0.52109 0.24856 0.52125 0.24737 0.52124 0.24866 0.52075 0.24679 0.52070 0.24700 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 N 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 -0.203029 -0.262079 -0.194153 -0.102893 -0.008464 -0.483923 -0.461813 -0.378501 -0.390061 -0.339615 -0.729733 -0.026241 0.120679 0.374412 0.484460 -0.329765 -0.396822 -0.370574 -0.388514 -0.585279 -0.276990 -0.237349 -0.256243 -0.260684 -0.246045 -0.251375 0.227950 0.229890 0.234370 0.213822 0.226051 0.227517 0.182415 0.239373 0.226045 0.182792 0.217448 0.218050 0.232581 0.230708 0.247576 0.261826 0.265233 0.232589 0.236234 0.226362 0.253579 0.231611 0.230351 0.231374 0.230099 0.232451 0.232298 0.00000 -9.98289 -9.94562 -9.92770 -9.92628 -9.91908 -9.91820 -9.91492 -9.91159 -9.90792 -9.90671 -9.90648 -9.90447 -9.90416 -9.90027 -9.89996 -9.89902 -9.89853 -9.89396 -9.89365 -9.89082 -9.88178 -1.01007 -0.93586 -0.92674 -0.84399 -0.78251 -0.76935 -0.72395 -0.71616 -0.69112 -0.67499 -0.67176 -0.66625 -0.65163 -0.64056 -0.61770 -0.58980 -0.55836 -0.55058 -0.54250 -0.53538 -0.53177 -0.51713 -0.50034 -0.49331 -0.46839 -0.46662 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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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 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 1.13240 0.85923 0.95127 0.90567 0.98291 1.19479 1.23809 0.16362 0.37455 0.44537 1.13243 0.85928 0.94594 0.93382 1.32825 1.06838 0.99480 0.47717 0.28288 0.27598 1.13253 0.85914 0.97259 0.87323 1.30475 1.04994 1.02289 0.44003 0.21832 0.38436 1.15937 0.83093 0.82581 0.75729 0.88279 1.20131 0.93259 0.06748 0.39053 0.07672 1.17439 0.81406 0.73300 0.57859 0.80729 0.86379 0.91363 -0.01091 0.08849 0.10631 1.17429 0.81421 0.72432 0.64547 0.89154 0.90373 0.86728 0.14338 0.16197 0.13638 1.17429 0.81423 0.72462 0.63154 0.85438 0.91723 0.88737 0.10529 0.22940 0.13544 1.17436 0.81425 0.73404 0.61865 0.87367 0.90481 0.84310 0.12205 0.19223 0.08822 1.17450 0.81397 0.75630 0.61710 0.68414 0.90630 0.97352 0.03537 0.10851 0.25179 1.17435 0.81427 0.73529 0.60832 0.91059 0.91658 0.79648 0.12085 0.17229 0.07564 1.17425 0.81434 0.72569 0.68666 0.88693 0.90209 0.91858 0.16926 0.19959 0.21668 1.17446 0.81351 0.72983 0.70936 0.87900 0.91114 0.72704 0.06212 0.00859 -0.00062 1.17463 0.81378 0.80028 0.29065 0.86465 0.84418 0.72667 0.03689 0.05137 0.18291 1.17438 0.81387 0.74887 0.43695 0.88967 0.84614 0.85345 -0.13471 0.00605 0.00743 1.17438 0.81383 0.75209 0.44381 0.78768 0.87112 0.92670 0.19291 -0.15978 -0.19486 1.17438 0.81398 0.75172 0.57710 0.94720 0.82524 0.84184 0.14501 0.17273 0.14770 1.17438 0.81400 0.75218 0.56412 0.75170 0.91707 0.94530 0.22659 0.03063 0.23275 1.17438 0.81399 0.75246 0.55199 0.91286 0.83925 0.86182 0.01612 0.21404 0.21418 1.17437 0.81399 0.75198 0.54940 0.76903 0.92463 0.92303 0.22908 0.05879 0.17743 1.17435 0.81429 0.74734 0.69215 0.96061 0.73981 0.93451 0.19925 0.08287 0.18502 1.17441 0.81412 0.75415 0.53287 0.91082 0.83606 0.85847 -0.04326 0.20690 0.19247 1.17441 0.81413 0.75367 0.52790 0.76094 0.92036 0.92336 0.25199 0.04037 0.05751 1.17441 0.81413 0.75369 0.53727 0.93461 0.82781 0.84492 0.12854 0.13600 0.08646 1.17441 0.81413 0.75436 0.52760 0.76272 0.91474 0.92887 0.24302 0.00536 0.11058 1.17443 0.81415 0.75555 0.54303 0.92974 0.82351 0.84700 0.09361 0.13543 0.12619 1.17442 0.81416 0.75474 0.53950 0.76015 0.93358 0.90795 0.24229 0.14039 -0.01840 0.51640 0.25515 0.51502 0.26967 0.51268 0.23878 0.51414 0.26038 0.51392 0.26664 0.51773 0.25265 0.51219 0.31096 0.51200 0.24615 0.51234 0.25178 0.51164 0.30505 0.51759 0.27307 0.50979 0.28030 0.50870 0.26489 0.51268 0.26420 0.51368 0.22416 0.51240 0.20703 0.51374 0.22495 0.51604 0.24131 0.51341 0.26402 0.50987 0.24076 0.51157 0.25695 0.51595 0.25782 0.51656 0.26052 0.51604 0.25677 0.51643 0.26078 0.51587 0.25573 0.51629 0.25907 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 N 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 -0.247910 -0.298934 -0.257771 -0.124814 -0.068630 -0.462563 -0.473785 -0.365384 -0.321506 -0.324652 -0.694075 -0.014438 0.213980 0.357910 0.392114 -0.396904 -0.408720 -0.351104 -0.371735 -0.530181 -0.237001 -0.224644 -0.237842 -0.235782 -0.242631 -0.248776 0.228446 0.215307 0.248543 0.225486 0.219436 0.229614 0.176850 0.241856 0.235885 0.183307 0.209339 0.209907 0.226408 0.223120 0.262167 0.280571 0.261312 0.242643 0.222569 0.249364 0.231473 0.226228 0.222920 0.227191 0.222789 0.228403 0.224646 0.00000 -3.91724105e-01 4.41484760e-01 2.74276604e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9957 1.1221 0.6971 1.6543 -138.2135 -153.9834 -145.1246 -6.6227 1.0131 -1.4133 7.5603 -8.2096 0.6493 -6.6227 1.0131 -1.4133 83.6169 71.8169 17.9596 30.4683 -2.1808 20.0475 25.6619 -5.1314 9.5988 -2.8572 -10103.0700 -2840.6180 -1667.9799 90.1137 182.8849 248.1052 210.0656 87.6966 228.3452 -2333.6379 -2015.4157 -683.0260 7.2892 78.6765 45.1819 0 -1133.4360827 4.71E-9 1.191E-5 5.6209061,-6.1036319,0.4827258,-4.9237934,0.75324,-1.0507442 C01 [X(C22H27N1O3)] -0.3917241 0.4414848 0.2742766 @ -0.000004619 0.000001191 -0.000030661 0.000004600 -0.000023195 0.000056722 -0.000000231 0.000010363 -0.000009483 -0.000017591 0.000020718 -0.000002982 -0.000004177 0.000005597 -0.000005464 -0.000000406 -0.000019998 -0.000002576 0.000009221 0.000016660 -0.000026071 0.000014583 -0.000029322 0.000022306 0.000002575 -0.000004590 0.000008124 -0.000000465 -0.000002384 -0.000009943 -0.000003681 0.000011913 -0.000000915 0.000018187 0.000020845 -0.000075524 -0.000010794 -0.000023998 0.000045964 -0.000010690 -0.000019416 0.000004049 0.000005701 -0.000007895 0.000004393 0.000006446 0.000001127 0.000012549 -0.000008412 0.000014535 -0.000004685 0.000003076 0.000000138 0.000002075 0.000003850 -0.000002209 -0.000001380 -0.000007734 0.000029858 -0.000006842 -0.000000507 0.000001686 0.000001999 0.000001912 -0.000010736 -0.000005781 -0.000001179 -0.000001207 0.000003936 -0.000002168 0.000007444 -0.000007140 -0.000001427 -0.000000003 0.000002422 0.000001768 -0.000001674 0.000001729 -0.000008619 0.000011846 0.000007532 -0.000003080 0.000003034 0.000006093 0.000002818 -0.000006807 -0.000005152 -0.000001974 -0.000000346 0.000003295 0.000004905 -0.000003046 0.000007685 -0.000001169 0.000001977 0.000002839 0.000000721 0.000008204 -0.000011476 -0.000006347 0.000008973 -0.000003207 0.000006886 0.000002249 -0.000004225 0.000004204 0.000001340 0.000001192 -0.000003574 0.000000417 0.000002198 -0.000000049 0.000003459 -0.000001960 0.000002107 0.000002420 0.000000301 -0.000002827 0.000004619 0.000001372 0.000000437 0.000000670 0.000003618 0.000004201 -0.000005872 0.000000036 -0.000003206 -0.000001517 -0.000001383 0.000003039 0.000001278 -0.000001823 0.000000887 -0.000005771 0.000003796 0.000005792 -0.000011126 0.000003934 -0.000004271 -0.000010302 0.000009946 -0.000002254 0.000002147 0.000005028 0.000002764 -0.000001968 -0.000004345 -0.000000560 -0.000001260 0.000001231 0.000001037 0.000000424 -0.000002284 -0.000000768 0.000000168 0.000003623 0.000001059 -0.000000656 -0.000004684 326.24029999999976 AuxInfo=1/0/N:11,20,10,25,26,21,23,22,24,7,16,18,17,19,6,8,9,14,15,5,13,12,4,3,2,1/E:(4,5)(6,7,8,9)(11,12,13,14)(18,19)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,18.3,19.3,21.3,24.1/rA:53OOO1NCCCCCCCCC3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s4s7;s1s5;s4;s10;s2;s1s3s12;s12;s12;s14;s15;s14;s15;s2;s16;s17;s18;s19;s21s23;s22s24;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s16;s17;s18;s19;s20;s20;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2125 CBGUSER 000018246 EM64L-G09RevD.01 27-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 153 C1[X(C22H27NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 326.24029999999976 0 1 AuxInfo=1/0/N:11,20,10,25,26,21,23,22,24,7,16,18,17,19,6,8,9,14,15,5,13,12,4,3,2,1/E:(4,5)(6,7,8,9)(11,12,13,14)(18,19)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,18.3,19.3,21.3,24.1/rA:53OOO1NCCCCCCCCC3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s4s7;s1s5;s4;s10;s2;s1s3s12;s12;s12;s14;s15;s14;s15;s2;s16;s17;s18;s19;s21s23;s22s24;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s16;s17;s18;s19;s20;s20;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21789.inp" -scrdir="/scratch/" chk=000018246-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 000018246 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 14 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 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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| 0.000207 0.000052 0.082317 0.023734 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.688364e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2342.7011352861 314 732 314 95 95 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 C22H27NO3 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 0 326.24029999999976 AuxInfo=1/0/N:11,20,10,25,26,21,23,22,24,7,16,18,17,19,6,8,9,14,15,5,13,12,4,3,2,1/E:(4,5)(6,7,8,9)(11,12,13,14)(18,19)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,18.3,19.3,21.3,24.1/rA:53OOO1NCCCCCCCCC3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s4s7;s1s5;s4;s10;s2;s1s3s12;s12;s12;s14;s15;s14;s15;s2;s16;s17;s18;s19;s21s23;s22s24;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s16;s17;s18;s19;s20;s20;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3179566 0.1140971 0.1012484 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= 22155 NPrTT= 112255 LenC2= 18656 LenP2D= 56741. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 7.59D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 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= 302 302 302 302 302 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1132.98232142960 -1133.13180347635 -0.149482046749 -1133.22204833467 -0.090244858324 -1132.36469858124 0.857349753438 -1133.35685637410 -0.992157792869 -1133.41342553407 -0.056569159963 -1133.43478477226 -0.021359238188 -1133.43567915029 -0.000894378037 -1133.43576401290 -0.000084862611 -1133.43579626577 -0.000032252870 -1133.43603102730 -0.000234761530 -1133.43603156625 -0.000000538948 -1133.43603165017 -0.000000083917 -1133.43603212317 -0.000000473005 -1133.43603220824 -0.000000085069 -1133.43603221108 -0.000000002833 -1133.43603221134 -0.000000000262 -1133.43603221139 -0.000000000048 -1133.43603221141 -0.000000000022 -1133.43603221 19 1.127678009466e+03 -7.325933374827e+03 2.722118197863e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1238870384. IVT= 319364 IEndB= 319364 NGot= 4160749568 MDV= 2937506965 LenX= 2937506965 LenY= 2937407928 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= 49455 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= 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= 4160748720 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1238566590. 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= 49455 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 162 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 159 vectors produced by pass 0 Test12= 2.08D-14 1.00D-09 XBig12= 4.15D+02 6.78D+00. AX will form 159 AO Fock derivatives at one time. 159 vectors produced by pass 1 Test12= 2.08D-14 1.00D-09 XBig12= 1.67D+02 4.17D+00. 159 vectors produced by pass 2 Test12= 2.08D-14 1.00D-09 XBig12= 5.23D-01 5.68D-02. 159 vectors produced by pass 3 Test12= 2.08D-14 1.00D-09 XBig12= 2.01D-04 7.80D-04. 96 vectors produced by pass 4 Test12= 2.08D-14 1.00D-09 XBig12= 3.25D-08 1.38D-05. 7 vectors produced by pass 5 Test12= 2.08D-14 1.00D-09 XBig12= 2.43D-12 1.08D-07. 3 vectors produced by pass 6 Test12= 2.08D-14 1.00D-09 XBig12= 1.14D-15 2.41D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 742 with 162 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 246.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 272.280 17.457 254.921 6.424 12.428 213.044 402.618 26.882 484.945 15.301 36.507 401.755 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5599.800S 2017-04-27T14:11:20.000+02:00 -18.80486 -18.77210 -18.76106 -13.98375 -10.02690 -9.98290 -9.94562 -9.92768 -9.92628 -9.91907 -9.91820 -9.91490 -9.91161 -9.90792 -9.90672 -9.90648 -9.90448 -9.90416 -9.90028 -9.89997 -9.89902 -9.89855 -9.89396 -9.89364 -9.89081 -9.88177 -1.01007 -0.93586 -0.92674 -0.84397 -0.78251 -0.76935 -0.72395 -0.71616 -0.69112 -0.67499 -0.67177 -0.66625 -0.65162 -0.64056 -0.61770 -0.58981 -0.55836 -0.55058 -0.54250 -0.53538 -0.53177 -0.51712 -0.50034 -0.49331 -0.46839 -0.46662 -0.44808 -0.44348 -0.43262 -0.42508 -0.41408 -0.40927 -0.40444 -0.39846 -0.39508 -0.38955 -0.38891 -0.38561 -0.37375 -0.37213 -0.36994 -0.36581 -0.36438 -0.34953 -0.34694 -0.34416 -0.34077 -0.32279 -0.32062 -0.31451 -0.31260 -0.30883 -0.30294 -0.30063 -0.29719 -0.29697 -0.29477 -0.29400 -0.28709 -0.27897 -0.26794 -0.25561 -0.24290 -0.23052 -0.22636 -0.21726 -0.21092 -0.20251 -0.15946 -0.06083 -0.04290 -0.03758 -0.03373 -0.02625 0.05023 0.06213 0.07758 0.08646 0.09039 0.09385 0.09965 0.10040 0.10253 0.10722 0.11033 0.11271 0.12638 0.12817 0.12924 0.13343 0.13481 0.13649 0.14068 0.14168 0.14583 0.15272 0.15479 0.15743 0.15857 0.16382 0.16579 0.16761 0.17475 0.17911 0.18049 0.18655 0.19066 0.19207 0.19929 0.20179 0.20467 0.20881 0.21461 0.21748 0.21972 0.22061 0.23029 0.23185 0.23620 0.23941 0.24450 0.25068 0.25672 0.25983 0.26323 0.26766 0.27679 0.28024 0.28358 0.28458 0.29092 0.29348 0.30493 0.30533 0.31258 0.31343 0.31777 0.32743 0.33294 0.34123 0.34502 0.35195 0.35421 0.35607 0.35819 0.36225 0.36991 0.37211 0.37321 0.37605 0.38485 0.38904 0.39517 0.40440 0.40697 0.40877 0.41439 0.42247 0.42398 0.42745 0.43193 0.43716 0.44168 0.44662 0.45365 0.45896 0.46043 0.46181 0.46859 0.47797 0.48267 0.48929 0.49372 0.50380 0.51185 0.51637 0.52339 0.53027 0.53737 0.56928 0.57233 0.57297 0.57862 0.59056 0.59304 0.61316 0.62101 0.62735 0.64426 0.64819 0.65437 0.66165 0.68583 0.69371 0.71696 0.72682 0.73897 0.74117 0.77070 0.77902 0.80217 0.82345 0.83280 0.84767 0.86411 0.87810 0.88777 0.89668 0.90312 0.91162 0.91649 0.92138 0.92887 0.94260 0.94433 0.95173 0.95952 0.96990 0.97661 0.98888 0.99809 1.00653 1.01680 1.02310 1.03285 1.04075 1.05381 1.06658 1.07183 1.08806 1.09445 1.10163 1.10586 1.11329 1.12140 1.13784 1.14482 1.14987 1.15518 1.16606 1.17708 1.19506 1.20869 1.21351 1.21464 1.22457 1.24360 1.29408 1.32349 1.32599 1.36343 1.38121 1.38804 1.40756 1.44204 1.45763 1.50877 1.53688 1.58018 1.69607 1.81137 1.82267 22.29781 22.39348 22.47311 22.48143 22.53642 22.54384 22.55656 22.56162 22.56602 22.56955 22.59066 22.61834 22.63401 22.65306 22.66045 22.67646 22.68189 22.68674 22.70129 22.74075 22.78243 22.79196 31.55053 41.51119 41.57587 41.59192 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 N 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 -0.247893 -0.298791 -0.257807 -0.124881 -0.068231 -0.462651 -0.473755 -0.365298 -0.321458 -0.324562 -0.694092 -0.015084 0.214249 0.357975 0.392096 -0.396970 -0.408626 -0.351105 -0.371802 -0.530190 -0.236973 -0.224591 -0.237767 -0.235752 -0.242644 -0.248829 0.228334 0.215277 0.248512 0.225473 0.219402 0.229585 0.176762 0.241816 0.235820 0.183308 0.209307 0.209908 0.226400 0.223114 0.262254 0.280574 0.261317 0.242720 0.222568 0.249358 0.231488 0.226205 0.222921 0.227160 0.222783 0.228395 0.224672 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 N C C C C C C C C C C C C C C C C C C C C C C -0.247893 -0.298791 -0.257807 -0.124881 0.160103 0.001138 -0.028881 0.041049 0.156177 0.068052 -0.034670 -0.015084 0.214249 0.357975 0.392096 -0.134716 -0.128052 -0.089788 -0.129082 0.173225 -0.010767 -0.001669 -0.010607 -0.012969 -0.014250 -0.024158 0.00000 4.26277903e-01 3.04179356e-01 -3.86127925e-01 2.72279669e+02 1.74572575e+01 2.54920986e+02 6.42396981e+00 1.24281787e+01 2.13043978e+02 -13.2527 -6.1409 -0.0002 0.0002 0.0007 5.7472 7.7394 18.7444 27.8957 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 -10.0715 18.6655 27.8527 31.7863 33.4693 44.1551 57.6333 68.9897 70.1801 104.5570 118.9777 132.4900 145.9694 157.0646 167.8930 195.5484 213.1433 220.7086 235.8719 243.5177 254.9916 271.4311 275.6803 297.1637 317.9810 334.6827 353.0121 376.8706 401.0154 403.1937 432.0834 435.4505 476.1449 503.0828 541.8700 564.3730 602.2341 615.3589 616.3771 641.1043 657.4031 701.1135 703.7755 705.6088 740.5325 761.9875 775.1083 792.0823 809.9551 826.4441 853.4221 858.4171 866.1713 876.6715 881.5458 894.3111 923.0290 925.9852 927.2494 945.2722 954.8069 968.0477 978.7068 983.6058 990.1456 990.3366 991.3667 996.7487 998.2741 1003.4239 1018.2549 1030.5585 1032.4053 1069.7078 1084.6574 1089.9852 1094.0871 1099.4362 1121.2677 1121.9041 1141.6084 1144.3586 1156.2816 1159.2789 1170.8274 1173.3802 1188.7950 1188.9216 1196.9519 1197.6575 1202.7873 1204.6538 1235.2765 1238.7471 1271.6638 1286.8213 1300.1832 1307.4367 1316.6155 1323.1683 1325.5121 1347.7110 1363.2285 1372.8885 1378.7728 1383.3158 1385.8143 1425.6312 1434.4441 1435.2564 1453.3132 1455.4341 1464.7779 1466.5989 1471.0208 1477.5722 1480.8360 1481.7633 1484.7814 1487.4764 1495.7053 1589.3259 1592.6663 1595.6580 1610.1741 1614.0941 2834.3270 2853.5363 2940.9214 2974.5208 2984.2552 3008.1484 3011.8536 3013.9157 3014.6883 3034.1564 3069.4142 3073.4307 3080.0693 3084.4737 3089.2125 3089.6097 3109.8058 3119.7787 3124.0355 3128.5550 3133.3858 3141.5151 3146.0939 3157.9708 3159.8429 3174.2821 3180.3546 3.6928 4.2953 4.3627 3.8308 3.9955 3.9587 2.9962 3.9275 3.1615 3.1161 2.9405 3.1186 2.4978 2.5950 3.2726 2.5920 3.9784 2.1354 1.8155 1.9179 4.1953 4.5142 2.6266 4.6866 3.0988 4.6141 3.5848 3.9866 2.8378 2.8607 3.5441 3.7038 3.3785 3.8722 3.7868 2.4941 2.3746 6.3994 6.4009 5.7414 6.4084 3.2269 1.9538 2.3884 3.6778 2.0175 2.2320 1.1968 2.6961 2.0649 1.2576 1.2527 4.3410 2.1659 4.7642 1.8669 1.9610 1.7263 2.0326 3.2159 2.1152 4.1936 1.4266 1.3889 4.2260 1.6620 4.9664 1.4194 1.3383 6.7722 2.0546 2.1817 2.0982 2.1889 1.5772 1.6361 1.9674 1.7353 1.2794 1.6330 2.0161 1.6572 1.8676 1.7738 1.0534 1.0530 1.3120 1.7950 1.3153 1.2560 2.4754 2.4426 3.7300 1.4216 1.3057 1.2766 1.3890 1.2867 1.3213 1.4037 1.3281 1.4737 1.5168 1.3847 8.0917 9.3671 1.2502 1.1669 2.2064 2.1267 1.0561 1.0784 1.0886 1.0469 1.0657 1.0896 2.2522 2.1804 1.0548 1.0650 1.0907 6.0249 7.3827 8.4275 5.9474 6.2053 1.0713 1.0716 1.0841 1.0301 1.0354 1.0625 1.0861 1.0658 1.0576 1.0874 1.1037 1.1004 1.0991 1.1068 1.1006 1.1067 1.1024 1.0844 1.0848 1.0885 1.0885 1.0941 1.0941 1.0994 1.0982 1.0967 1.0949 0.0002 0.0009 0.0020 0.0023 0.0026 0.0045 0.0059 0.0110 0.0092 0.0201 0.0245 0.0323 0.0314 0.0377 0.0544 0.0584 0.1065 0.0613 0.0595 0.0670 0.1607 0.1960 0.1176 0.2438 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