Gaussian 09 GINC-KIMIK2033 CBGUSER 000185454 EM64L-G09RevD.01 10-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 290.2081999999998 0 1 AuxInfo=1/0/N:14,15,16,6,7,19,20,22,23,11,9,12,8,18,17,5,13,21,10,4,3,1,2/E:(1,2,3)(4,5)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,15.3,18.3/rA:54OOONCCCCCCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5s6;s1s5;s1;s4;s9;s4;s3s12;s10;s10;s10;s11;s2s13;s17;s17;s2;s19s21;s20s21;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s4;s12;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s18;s18;s19;s20;s22;s23;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21019.inp" -scrdir="/scratch/" chk=000185454.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000185454 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 3 4 4 4 5 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 19 19 20 20 21 21 22 23 8 9 18 21 13 54 10 12 35 6 7 8 24 7 25 26 27 28 29 30 11 31 32 14 15 16 17 33 34 13 36 37 18 38 39 40 41 42 43 44 45 46 47 19 20 48 49 22 50 23 51 22 23 52 53 1.4501 1.4506 1.4562 1.3802 1.4384 0.9894 1.5038 1.4903 1.0261 1.5196 1.5198 1.5125 1.1018 1.516 1.0876 1.087 1.0871 1.0876 1.1047 1.1036 1.5313 1.1032 1.1033 1.5437 1.5426 1.5386 1.5028 1.1072 1.116 1.5425 1.1121 1.1129 1.5391 1.114 1.0941 1.095 1.0938 1.0973 1.0945 1.094 1.0939 1.0968 1.0957 1.4111 1.3972 1.1046 1.1013 1.3871 1.0959 1.4017 1.0893 1.412 1.3969 1.0867 1.0841 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 18 13 10 10 12 6 6 7 7 8 5 5 7 7 25 5 5 6 6 27 1 1 1 5 5 29 1 1 1 11 11 31 4 4 4 14 14 15 9 9 9 17 17 33 4 4 4 13 13 36 3 3 3 12 12 18 10 10 10 39 39 40 10 10 10 42 42 43 10 10 10 45 45 46 11 11 19 2 2 2 13 13 48 17 17 22 17 17 23 2 2 22 19 19 21 20 20 21 1 2 3 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 9 21 54 12 35 35 8 24 8 24 24 25 26 25 26 26 27 28 27 28 28 5 29 30 29 30 30 11 31 32 31 32 32 14 15 16 15 16 16 17 33 34 33 34 34 13 36 37 36 37 37 12 18 38 18 38 38 39 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 19 20 20 13 48 49 48 49 49 22 50 50 23 51 51 22 23 23 21 52 52 21 53 53 113.6755 117.8205 109.0815 115.5129 110.2806 109.3772 119.7722 118.6036 120.5785 118.1224 111.3175 119.3152 119.9795 119.6702 119.484 110.3864 120.0035 119.2785 119.5685 119.6849 110.3368 103.4862 108.8888 109.1014 111.9963 113.1177 109.9675 103.8654 109.6507 108.3974 112.6139 112.0463 110.011 112.2993 106.3596 108.8361 109.4104 110.0243 109.8336 112.4979 109.5922 108.4046 111.3866 109.0195 105.6669 107.3815 113.8851 110.0641 109.2889 109.5173 106.6649 111.073 103.0179 107.7935 112.1109 111.6597 110.7828 111.9791 111.0847 111.903 106.9247 107.5444 107.128 111.0795 111.0435 112.3 107.3833 107.4542 107.3464 111.3021 110.9299 111.9745 107.7498 107.6169 107.0516 119.3043 121.0505 119.6423 102.9657 109.9109 109.3968 110.9259 113.1181 110.2726 120.6793 118.7564 120.5627 120.8345 120.2772 118.8883 112.5045 125.5682 121.9271 118.5415 121.8718 119.5867 118.3751 119.7206 121.9042 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 8 8 8 21 21 21 18 18 54 54 54 12 12 12 35 35 35 10 10 10 35 35 35 8 8 24 24 8 8 24 24 6 6 6 7 7 7 24 24 24 25 25 26 26 1 1 1 31 31 31 32 32 32 4 4 4 15 15 15 16 16 16 4 4 4 14 14 14 16 16 16 4 4 4 14 14 14 15 15 15 9 9 33 33 34 34 4 4 4 36 36 36 37 37 37 3 3 3 12 12 12 38 38 38 11 11 20 20 11 11 19 19 17 17 50 50 17 17 51 51 2 2 23 23 2 2 22 22 1 1 1 1 1 1 2 2 2 2 2 3 3 3 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 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 8 8 8 9 9 9 18 18 18 21 21 13 13 13 10 10 10 10 10 10 12 12 12 12 12 12 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 7 7 7 7 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 13 13 13 13 13 13 13 13 13 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23 23 5 29 30 11 31 32 13 48 49 22 23 12 18 38 14 15 16 14 15 16 13 36 37 13 36 37 25 26 25 26 27 28 27 28 1 29 30 1 29 30 1 29 30 27 28 27 28 17 33 34 17 33 34 17 33 34 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 45 46 47 45 46 47 45 46 47 19 20 19 20 19 20 3 18 38 3 18 38 3 18 38 2 48 49 2 48 49 2 48 49 22 50 22 50 23 51 23 51 21 52 21 52 21 53 21 53 19 52 19 52 20 53 20 53 179.7378 -60.9776 59.0519 -173.5673 -52.9905 67.1222 -176.8682 -58.626 62.5871 179.6207 -0.5451 40.8658 161.0713 -81.7555 56.1457 175.7984 -65.9234 -68.4852 51.1675 169.4457 155.3002 -83.5568 36.155 -79.6013 41.5417 161.2535 -140.4096 1.3248 1.681 143.4154 0.0858 141.7 -142.5304 -0.9162 161.4657 44.3412 -80.6115 -128.0653 114.8103 -10.1424 16.8491 -100.2754 134.7719 141.5142 -0.0544 0.0084 -141.5601 87.5311 -147.9714 -33.1037 -31.0266 93.4709 -151.6614 -155.6814 -31.1839 83.6838 -65.3839 175.1394 55.4555 176.7579 57.2811 -62.4028 56.0074 -63.4693 176.8468 53.5522 172.9827 -66.8141 175.0672 -65.5023 54.7009 -64.0664 55.3641 175.5673 -175.5715 -55.6069 63.9223 60.9903 -179.0451 -59.5159 -59.5053 60.4593 179.9885 -56.3284 124.2914 -179.8318 0.788 63.9522 -115.428 -65.7137 179.6339 54.6438 170.2951 55.6428 -69.3473 53.7819 -60.8704 174.1394 167.5591 50.031 -74.4815 -72.9512 169.5206 45.0081 52.5211 -65.0071 170.4804 -179.327 1.1383 0.062 -179.4727 179.2204 -0.7416 -0.1577 179.8803 0.0854 -179.8542 179.6117 -0.3279 0.1008 179.977 -179.9367 -0.0605 179.6969 -0.3621 -0.1441 179.7969 -179.7678 0.3589 0.0517 -179.8217 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 295 324 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 20100 NPrTT= 100257 LenC2= 14567 LenP2D= 43894. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 6.26D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 295 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00109 0.00188 0.00227 0.00239 0.00253 0.00318 0.00403 0.00424 0.00576 0.00615 0.00981 0.01002 0.01128 0.01525 0.01784 0.01880 0.01992 0.02015 0.02050 0.02075 0.02090 0.02101 0.02105 0.02143 0.02173 0.02273 0.02552 0.02925 0.02959 0.03273 0.03733 0.04246 0.04473 0.04716 0.04808 0.05198 0.05328 0.05370 0.05407 0.05422 0.05433 0.05463 0.05468 0.05483 0.05508 0.05588 0.05746 0.05805 0.05820 0.05869 0.05973 0.06045 0.07526 0.08531 0.08844 0.09710 0.09973 0.10431 0.10920 0.11151 0.11224 0.12207 0.12668 0.13163 0.13508 0.13585 0.13649 0.15057 0.15105 0.15451 0.15762 0.15846 0.15947 0.15978 0.16000 0.16000 0.16000 0.16002 0.16006 0.16017 0.16022 0.16039 0.16103 0.16287 0.16870 0.17569 0.18029 0.20230 0.21920 0.21976 0.22059 0.22847 0.22993 0.23618 0.24158 0.24374 0.24992 0.25412 0.25587 0.25952 0.26220 0.27141 0.27413 0.28216 0.28298 0.28748 0.29035 0.29969 0.30559 0.31469 0.31999 0.32176 0.32339 0.32464 0.32710 0.32819 0.32995 0.33159 0.33178 0.33274 0.33307 0.33391 0.33466 0.33522 0.33580 0.33998 0.34090 0.34229 0.34259 0.34288 0.34348 0.34367 0.34385 0.34459 0.34517 0.34903 0.35033 0.35098 0.35127 0.35184 0.35189 0.35528 0.37543 0.38050 0.38301 0.39158 0.41037 0.41561 0.43408 0.43668 0.44611 0.45384 0.45618 0.47867 0.48978 0.49526 RFO step: Lambda=-4.57079152D-08. 1 2 3 0.00191248 0.00000106 0.00000000 0.00000049 0.00000001 0.00000001 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 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2.09136 2.08724 2.08666 2.09339 2.08791 2.08673 2.08777 2.69076 2.67392 2.09319 2.09605 2.65810 2.06836 2.67476 2.07392 2.67827 2.67425 2.06902 2.06740 1.95997 2.05289 1.77834 2.07475 1.91449 1.93099 2.08028 2.04045 2.09292 2.03584 1.98821 2.06176 2.05970 2.06797 2.05693 1.99163 2.05029 2.06236 2.06068 2.06566 1.99432 1.89116 1.90972 1.91759 1.93122 1.93036 1.88386 1.88823 1.92248 1.90731 1.93283 1.92150 1.89151 1.95378 1.85304 1.90848 1.91471 1.92428 1.90793 2.00405 1.88460 1.86603 1.90934 1.93055 1.86351 1.87159 1.99685 1.89028 1.92514 1.89407 1.88355 1.89242 1.86417 1.92769 1.97542 1.90478 1.89919 1.94187 1.93343 1.93395 1.88039 1.88722 1.88486 1.92784 1.93058 1.93905 1.89483 1.88994 1.88009 1.92060 1.92541 1.95671 1.89695 1.87549 1.88695 2.11705 2.10843 2.05768 1.86174 1.92940 1.93136 1.91749 1.92045 1.90325 2.11232 2.07345 2.09735 2.12714 2.08380 2.07224 2.01779 2.17259 2.09279 2.09686 2.11677 2.06956 2.07958 2.08707 2.11654 -3.08654 -0.97946 1.08588 -3.07520 -0.96029 1.11585 3.13647 -1.06266 1.04775 -3.12977 0.00812 0.51119 2.64546 -1.57513 0.95109 3.04008 -1.18660 -1.29466 0.79433 2.85084 2.67136 -1.47091 0.63048 -1.37371 0.76721 2.86860 -2.47711 0.03635 0.02821 2.54167 -0.00535 2.49913 -2.52370 -0.01922 -2.68716 1.50233 -0.58432 -1.46154 2.72795 0.64130 1.07271 -1.02099 -3.10764 2.53049 0.00348 0.01136 -2.51566 1.29777 -2.85032 -0.85073 -0.81072 1.32438 -2.95921 -2.90221 -0.76712 1.23248 -1.06177 3.13015 1.03847 -3.11420 1.07771 -1.01397 1.06688 -1.02438 -3.11607 1.02322 3.12153 -1.07450 3.13753 -1.04734 1.03981 -1.03366 1.06465 -3.13137 -3.06054 -0.96759 1.13642 1.06742 -3.12281 -1.01881 -1.03875 1.05421 -3.12498 -1.04622 2.10277 3.11529 -0.01891 1.06732 -2.06688 -0.75056 -2.81550 1.35008 -2.93534 1.28290 -0.83471 1.28783 -0.77711 -2.89472 3.11093 1.01917 -1.07649 -1.09098 3.10044 1.00478 1.02977 -1.06199 3.12553 -3.13527 0.01897 -0.00087 -3.12981 3.13447 -0.00425 0.00003 -3.13869 0.00172 3.14157 3.13050 -0.01284 -0.00006 -3.14074 3.13868 -0.00200 3.13634 -0.00355 -0.00173 3.14156 -3.13684 0.00382 0.00091 3.14157 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000009 0.008167 0.001913 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.489762e-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 3 4 4 4 5 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 19 19 20 20 21 21 22 23 8 9 18 21 13 54 10 12 35 6 7 8 24 7 25 26 27 28 29 30 11 31 32 14 15 16 17 33 34 13 36 37 18 38 39 40 41 42 43 44 45 46 47 19 20 48 49 22 50 23 51 22 23 52 53 1.4715 1.4705 1.4722 1.4063 1.4615 1.0131 1.506 1.4898 1.0318 1.5383 1.5342 1.5109 1.0953 1.5374 1.0935 1.095 1.0944 1.0935 1.1144 1.1142 1.5396 1.1127 1.1139 1.5557 1.5482 1.5485 1.5234 1.1071 1.1083 1.5537 1.1077 1.1045 1.5293 1.1132 1.1053 1.1058 1.1067 1.1045 1.1042 1.1078 1.1049 1.1043 1.1048 1.4239 1.415 1.1077 1.1092 1.4066 1.0945 1.4154 1.0975 1.4173 1.4151 1.0949 1.094 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 18 13 10 10 12 6 6 7 7 8 5 5 7 7 25 5 5 6 6 27 1 1 1 5 5 29 1 1 1 11 11 31 4 4 4 14 14 15 9 9 9 17 17 33 4 4 4 13 13 36 3 3 3 12 12 18 10 10 10 39 39 40 10 10 10 42 42 43 10 10 10 45 45 46 11 11 19 2 2 2 13 13 48 17 17 22 17 17 23 2 2 22 19 19 21 20 20 21 1 2 3 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 9 21 54 12 35 35 8 24 8 24 24 25 26 25 26 26 27 28 27 28 28 5 29 30 29 30 30 11 31 32 31 32 32 14 15 16 15 16 16 17 33 34 33 34 34 13 36 37 36 37 37 12 18 38 18 38 38 39 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 19 20 20 13 48 49 48 49 49 22 50 50 23 51 51 22 23 23 21 52 52 21 53 53 112.2901 117.6151 101.8917 118.8712 109.6959 110.6353 119.1848 116.9103 119.9179 116.6477 113.9159 118.1222 118.0147 118.4772 117.8569 114.1191 117.4676 118.1628 118.0664 118.3505 114.2738 108.3592 109.4172 109.8692 110.6482 110.6023 107.9374 108.196 110.1473 109.2779 110.7437 110.0881 108.3772 111.9478 106.1715 109.3452 109.7032 110.2535 109.3151 114.8368 107.9712 106.9203 109.3899 110.6132 106.7668 107.2344 114.4124 108.3054 110.301 108.5218 107.9198 108.4289 106.799 110.4425 113.1833 109.1401 108.8251 111.262 110.7749 110.8084 107.7383 108.1291 107.9955 110.4587 110.6126 111.0993 108.5653 108.2846 107.7226 110.0427 110.3146 112.1114 108.6883 107.4599 108.1138 121.3086 120.7941 117.8959 106.6756 110.544 110.6611 109.8617 110.03 109.0481 121.0264 118.7999 120.1698 121.8776 119.392 118.7302 115.6126 124.4776 119.9096 120.1413 121.2803 118.5783 119.1492 119.5808 121.27 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 8 8 8 21 21 21 18 18 54 54 54 12 12 12 35 35 35 10 10 10 35 35 35 8 8 24 24 8 8 24 24 6 6 6 7 7 7 24 24 24 25 25 26 26 1 1 1 31 31 31 32 32 32 4 4 4 15 15 15 16 16 16 4 4 4 14 14 14 16 16 16 4 4 4 14 14 14 15 15 15 9 9 33 33 34 34 4 4 4 36 36 36 37 37 37 3 3 3 12 12 12 38 38 38 11 11 20 20 11 11 19 19 17 17 50 50 17 17 51 51 2 2 23 23 2 2 22 1 1 1 1 1 1 2 2 2 2 2 3 3 3 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 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 8 8 8 9 9 9 18 18 18 21 21 13 13 13 10 10 10 10 10 10 12 12 12 12 12 12 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 7 7 7 7 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 13 13 13 13 13 13 13 13 13 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23 5 29 30 11 31 32 13 48 49 22 23 12 18 38 14 15 16 14 15 16 13 36 37 13 36 37 25 26 25 26 27 28 27 28 1 29 30 1 29 30 1 29 30 27 28 27 28 17 33 34 17 33 34 17 33 34 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 45 46 47 45 46 47 45 46 47 19 20 19 20 19 20 3 18 38 3 18 38 3 18 38 2 48 49 2 48 49 2 48 49 22 50 22 50 23 51 23 51 21 52 21 52 21 53 21 53 19 52 19 52 20 53 20 -176.8545 -56.1289 62.2049 -176.234 -55.0539 63.899 179.7047 -60.888 60.0295 -179.3176 0.4769 29.3008 151.5802 -90.2394 54.4771 174.1681 -68.0047 -74.192 45.499 163.3262 153.0459 -84.289 36.1127 -78.7195 43.9456 164.3474 -141.9296 2.0862 1.6049 145.6207 -0.2983 143.2014 -144.5968 -1.0971 -153.9782 86.063 -33.4925 -83.7551 156.2862 36.7306 61.4553 -58.5034 -178.059 144.9985 0.2049 0.6575 -144.1361 74.387 -163.2877 -48.7262 -46.4229 75.9023 -169.5361 -166.2559 -43.9306 70.631 -60.8532 179.327 59.4823 -178.4508 61.7295 -58.1153 61.1098 -58.71 -178.5547 58.6332 178.8571 -61.5569 179.7785 -59.9975 59.5885 -59.2141 61.0099 -179.4041 -175.3576 -55.4401 65.1074 61.1532 -178.9293 -58.3818 -59.5192 60.3984 -179.0542 -59.8522 120.5834 178.5919 -0.9725 61.2612 -118.3032 -43.0344 -161.3351 77.3193 -168.2143 73.4849 -47.8606 73.7566 -44.5441 -165.8897 178.2141 58.3654 -61.7033 -62.5427 177.6085 57.5398 58.9801 -60.8687 179.0627 -179.6242 1.0989 -0.0476 -179.3245 179.5785 -0.2604 -0.0003 -179.8393 0.1003 179.9996 179.3673 -0.7333 -0.0044 -179.9622 179.8356 -0.1222 179.7006 -0.2015 -0.104 179.9939 -179.73 0.227 0.0563 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 290.2081999999998 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0.12454 0.03456 0.12108 -0.09039 -0.04371 -0.01603 0.10848 0.59490 0.04057 -0.08739 -0.00424 0.00027 0.00355 0.00023 0.00559 -0.00013 0.00052 0.00152 -0.00957 0.00047 0.00088 0.00304 -0.00185 -0.00006 -0.00243 -0.00211 0.00142 -0.00187 0.00120 0.00192 -0.02525 -0.00016 -0.00350 -0.00015 -0.00001 0.00083 -0.00041 -0.00018 0.00006 0.00096 -0.00013 0.00000 0.00004 0.00017 0.00001 -0.00004 0.00018 -0.00010 0.00001 -0.00010 0.00006 0.00010 0.00004 0.00003 -0.00036 0.00029 0.00093 -0.00015 0.00633 0.00344 -0.00037 0.00351 0.01379 -0.00285 -0.01944 -0.00987 0.01514 -0.00545 -0.00563 -0.01232 0.00435 -0.03855 -0.00098 -0.00177 -0.04116 -0.00427 -0.00626 -0.01504 -0.04083 0.00448 -0.05354 0.01843 -0.00237 0.00990 -0.01612 0.04838 -0.05270 -0.02991 0.03156 -0.02398 -0.00147 0.00844 0.03235 -0.00694 0.01311 -0.04075 -0.03104 0.00511 0.00262 -0.02747 -0.01796 -0.00322 0.01408 0.00417 -0.00554 -0.01817 0.00300 0.01680 0.00036 0.01069 -0.04255 0.00312 -0.08010 0.00553 0.00130 0.00130 0.00283 0.01395 -0.00472 0.07427 0.02973 0.01044 0.01041 -0.52689 -0.06837 0.12649 -0.10473 -0.47754 -0.48064 0.10417 0.30012 0.61939 -0.12110 0.22075 0.45690 0.10584 0.11636 -0.02141 -0.04247 -0.08801 -0.20195 -0.11356 0.05978 0.18760 -0.33091 0.08433 -0.24651 -0.33101 0.07424 -0.09888 0.10162 -0.17638 -0.19305 0.32962 -0.28801 0.02523 -0.01376 -0.26903 0.15850 -0.33466 -0.04568 -0.02186 0.17285 0.34852 -0.24764 0.07430 -0.03183 0.00643 0.05814 0.11776 -0.00635 0.02178 -0.34271 -0.02393 -0.02483 -0.07785 -0.09960 0.21373 0.13907 0.15270 -0.05312 0.05896 -0.05886 -0.06559 0.13565 0.00066 0.26868 0.04204 0.16275 -0.01522 -0.00226 0.12398 -0.06947 0.01954 -0.02758 -0.12788 0.02659 0.03241 0.00109 0.03631 -0.07085 -0.11247 -0.01837 -0.16831 0.20986 0.19373 -0.17408 0.33444 0.28455 -0.12926 0.06298 -0.14461 0.16688 -0.06073 0.11219 -0.04206 -0.04137 -0.25359 0.01861 -0.04140 0.09679 -0.00001 0.19291 -0.11259 -0.25481 0.04702 -0.01853 -0.24143 -0.13661 0.02488 0.10198 0.12588 0.00500 -0.13998 0.09930 -0.13493 0.05857 -0.00231 0.27628 0.18863 0.03824 -0.27688 -0.09235 -0.16750 -0.38167 0.01821 -0.07550 0.86488 -0.06253 0.25267 -0.21416 -1.15846 0.38278 -0.45174 -0.30280 0.07379 -0.63516 -0.45227 0.66715 -0.02894 -0.26893 -0.23993 -0.08897 0.06578 0.20531 -0.34604 -0.03685 -0.74370 0.71351 -0.47739 -0.10008 -0.26777 0.22739 -0.00758 -0.01632 -0.02922 0.01114 -0.42344 0.13647 -0.13065 0.04063 0.17768 -0.10896 0.31608 0.19891 0.01990 -0.11251 -0.23184 0.06295 0.36147 0.07363 0.30223 -0.27156 -0.11619 -0.20680 0.12858 0.02150 0.02964 0.15727 -0.05714 0.00502 0.09316 -0.00318 -0.00004 -0.01808 -0.00477 -0.02864 0.00367 -0.00122 0.00527 -0.02474 -0.00059 -0.00398 -0.02160 0.01251 0.00489 0.00525 0.01565 0.00244 -0.00890 0.00351 0.00531 -0.03751 0.00022 0.00099 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 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 1 0.0306 -1.3136 -0.6096 1.4485 -122.4294 -130.3736 -144.9291 12.6704 12.9314 -0.8221 10.1480 2.2038 -12.3517 12.6704 12.9314 -0.8221 -42.0984 114.1005 -61.5406 -20.4066 -2.1792 -23.8871 -3.0227 23.1500 -22.3855 14.6640 -18506.7368 -2950.1061 -755.8989 -658.5854 333.2795 -882.4838 -130.2430 -18.6367 -149.3126 -3672.8578 -3360.3971 -647.5122 23.3209 -32.4082 -342.5142 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 290.2081999999998 AuxInfo=1/0/N:14,15,16,6,7,19,20,22,23,11,9,12,8,18,17,5,13,21,10,4,3,1,2/E:(1,2,3)(4,5)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,15.3,18.3/rA:54OOONCCCCCCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5s6;s1s5;s1;s4;s9;s4;s3s12;s10;s10;s10;s11;s2s13;s17;s17;s2;s19s21;s20s21;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s4;s12;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s18;s18;s19;s20;s22;s23;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4801186 0.0652660 0.0607992 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= 275 275 275 275 275 MxSgAt= 54 MxSgA2= 54. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F 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= 20100 NPrTT= 100257 LenC2= 14546 LenP2D= 43809. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 6.59D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 276 276 276 276 276 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1021.11981829708 -1021.26246461799 -0.142646320902 -1021.57150454656 -0.309039928571 -1021.58521419551 -0.013709648951 -1021.60147619216 -0.016261996653 -1021.60297075258 -0.001494560419 -1021.60301517243 -0.000044419851 -1021.60302399234 -0.000008819910 -1021.60329167691 -0.000267684565 -1021.60329181785 -0.000000140941 -1021.60329202343 -0.000000205587 -1021.60329217015 -0.000000146720 -1021.60329218013 -0.000000009980 -1021.60329218044 -0.000000000309 -1021.60329218052 -0.000000000075 -1021.60329218052 0.000000000002 -1021.60329218 16 1.017285965846e+03 -6.064936483989e+03 2.184053839285e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=927854717. IVT= 277954 IEndB= 277954 NGot= 939524096 MDV= 24246112 LenX= 24246112 LenY= 24160407 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= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.20460883e-02 -5.16792824e-01 -2.39846005e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002783158 -0.004603758 -0.005360631 -0.006549056 -0.005089196 0.001527972 -0.017226738 0.013516251 0.006403561 -0.002370127 0.009952952 -0.009117373 0.000711153 0.002551082 -0.000869885 0.013321668 -0.003606386 -0.004278658 -0.009250217 -0.012635045 0.001319253 -0.001070733 -0.000480066 -0.007385147 0.001466911 0.000387071 -0.010443404 -0.000816360 -0.004079647 0.005689971 0.003078876 0.011758652 -0.005257325 0.005594081 -0.002943525 0.004215478 0.002185625 0.011733007 -0.005686587 -0.000979027 0.000252216 -0.002904778 -0.003340554 0.003674764 0.000847954 -0.001201144 0.001658253 0.002576549 0.006802391 0.004880544 -0.003972493 0.002888680 -0.015115210 0.006801393 0.009439484 -0.007313927 -0.001998408 -0.000986368 0.004370730 0.000028339 0.002393409 -0.014573743 -0.000756888 0.000001336 0.003584180 0.000407730 -0.003870575 0.003739995 0.001061533 0.003058588 -0.001690730 0.004385347 -0.000876970 -0.003218921 -0.005804732 -0.000133388 0.003995365 0.007133250 0.000345338 0.004523617 0.006733166 0.000495669 -0.002712029 -0.006287259 0.005239683 0.001678337 0.003260087 0.001617345 -0.002471514 0.006241196 -0.002626166 0.003285944 0.004728784 0.002999166 0.005764172 0.002381613 -0.002689174 -0.000128655 0.001640086 0.003951667 0.001179769 0.006120880 0.000477158 -0.004283350 0.002913206 0.000079318 -0.000446553 0.000709248 0.001394110 -0.002262333 0.006998534 0.005541269 -0.001673181 -0.006980532 0.004079765 0.005954898 -0.002574665 -0.005874626 -0.002162571 -0.004191587 0.004779158 -0.006067761 0.003946579 -0.000861338 0.003611125 0.004072769 -0.004458129 -0.001886665 -0.005257278 0.006336127 -0.006246946 0.000928090 -0.003974906 -0.003284571 -0.005095995 -0.001935699 0.000646973 0.005449618 0.002472091 0.003486919 -0.003993919 -0.003226160 0.001416069 0.001467069 -0.005872131 0.002861365 -0.001864214 -0.000427208 0.000816739 -0.000630242 0.001827368 0.004678101 -0.000639277 -0.002373558 -0.004332132 0.000556524 -0.005764018 0.003345529 0.001364745 -0.001039904 -0.005996205 -0.000559246 0.017226738 0.005031044 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1021.62352610438 -1021.62355463327 -0.000028528887 -1021.62355457674 0.000000056533 -1021.62355474368 -0.000000166943 -1021.62355475284 -0.000000009159 -1021.62355475597 -0.000000003127 -1021.62355475612 -0.000000000152 -1021.62355475615 -0.000000000035 -1021.62355476 8 1.016396472913e+03 -6.042010970519e+03 2.173120594318e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=927854717. IVT= 277954 IEndB= 277954 NGot= 939524096 MDV= 24246112 LenX= 24246112 LenY= 24160407 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= 42778 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.781675 -18.753471 -18.730821 -13.996044 -9.952417 -9.948109 -9.942813 -9.941451 -9.940125 -9.937762 -9.920467 -9.905677 -9.899417 -9.898011 -9.896372 -9.895464 -9.895258 -9.894878 -9.890844 -9.889814 -9.888273 -9.887326 -9.885206 -0.957592 -0.922830 -0.908459 -0.829837 -0.778709 -0.766337 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1.135119 1.143161 1.147849 1.150148 1.151434 1.190210 1.199595 1.228442 1.237597 1.249194 1.264064 1.265660 1.272549 1.290201 1.301350 1.324741 1.350454 1.369132 1.389152 1.400691 1.507346 1.528319 1.734235 1.769108 1.824053 22.316223 22.434221 22.475059 22.522379 22.524602 22.557119 22.576487 22.591101 22.599050 22.617174 22.632108 22.634628 22.638441 22.646794 22.648998 22.653630 22.687736 22.727864 22.798695 31.511061 41.545619 41.547458 41.578524 29.116194 29.117860 29.118362 22.049138 15.956936 15.962663 15.957789 15.958626 15.959367 15.959419 15.957798 15.957595 15.958226 15.955847 15.954930 15.954573 15.957973 15.956290 15.954302 15.956062 15.954637 15.956362 15.956230 2.517222 2.463454 2.417811 1.777083 1.463114 1.524941 1.532215 1.543396 1.618839 1.606743 1.697135 1.364615 1.336500 1.639778 1.610208 1.602993 1.457029 1.350356 1.548541 1.322981 1.371956 1.455711 1.400892 1.119197 1.236125 1.180257 1.242704 1.184336 1.195322 1.192172 1.317671 1.445263 1.245002 1.196970 1.096830 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2.187142 1.645521 2.066644 2.353811 1.987635 2.256325 2.292080 2.327247 2.605796 2.144133 1.754323 2.067747 2.183776 2.171740 2.082154 2.017907 1.997288 2.169308 1.853709 2.191164 1.886049 2.030089 1.760173 1.859627 2.178467 1.998592 1.896911 2.001072 2.170420 3.053929 2.389725 2.002340 2.593082 2.054350 2.281046 2.137348 2.427800 2.454344 2.539643 2.624438 2.553406 2.704023 2.678067 2.945295 2.739393 2.949360 2.897920 2.832182 2.816255 2.847541 2.938502 3.008951 3.034994 2.922949 2.925913 2.961709 3.006381 2.868998 2.917883 2.991366 2.916385 2.847968 2.601729 2.849187 2.956491 2.859377 2.875554 2.793237 2.804633 2.650533 2.692293 2.734050 2.616074 2.597860 2.677807 2.822352 2.732021 2.647580 2.690129 2.658405 2.746013 2.589601 2.897545 2.690173 2.770323 2.849111 2.842976 2.717096 2.713553 2.708771 2.754367 2.787307 3.030211 3.019615 2.954463 3.031977 3.662075 4.831016 5.166684 5.394503 57.408693 57.422781 57.413030 57.413984 57.407743 57.401656 57.403416 57.406040 57.398889 57.379709 57.397867 57.386447 57.393816 57.376244 57.389410 57.379677 57.382819 57.397411 57.382861 80.071578 105.846816 105.848441 105.841770 1.016396472913D+03 PT7261.400S 2017-10-10T17:00:59.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 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 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S 1.13237 0.85936 0.94403 0.91181 1.20156 1.05849 1.16503 0.36424 0.24291 0.39746 1.13227 0.85939 0.94020 0.90218 0.99061 1.16899 1.29456 0.16421 0.37080 0.44916 1.13229 0.85954 0.93970 0.90810 0.99145 1.16555 1.30350 0.22345 0.42988 0.50850 1.15942 0.83090 0.83259 0.80920 0.98571 0.98079 1.05870 0.18922 0.17429 0.32617 1.17424 0.81427 0.73719 0.51077 0.89291 0.84165 0.91719 0.09872 0.00404 0.18561 1.17419 0.81445 0.73285 0.57503 0.84867 0.90998 0.93988 0.08646 0.19008 0.23421 1.17420 0.81443 0.73473 0.56752 0.87792 0.88567 0.93158 0.13769 0.14839 0.23528 1.17441 0.81415 0.75192 0.59714 0.85479 0.86884 0.87452 0.11730 0.06731 0.12848 1.17442 0.81414 0.75036 0.59711 0.91827 0.76709 0.90610 0.14092 0.05448 0.13783 1.17446 0.81408 0.73851 0.43904 0.82649 0.87173 0.82749 0.00948 0.03276 -0.00179 1.17422 0.81414 0.72232 0.67947 0.87561 0.92003 0.89763 0.08189 0.23066 0.17540 1.17431 0.81422 0.72988 0.64146 0.87997 0.86713 0.89037 0.15832 0.15205 0.11783 1.17445 0.81394 0.74590 0.55004 0.79171 0.86148 0.89081 0.01342 0.09961 0.13900 1.17423 0.81426 0.72695 0.68182 0.91508 0.91572 0.89176 0.20390 0.21124 0.17583 1.17423 0.81423 0.72631 0.69526 0.90562 0.89634 0.91838 0.20479 0.17819 0.22642 1.17423 0.81424 0.72757 0.67788 0.90400 0.89040 0.92662 0.19191 0.15993 0.23300 1.17434 0.81400 0.75493 0.37097 0.90217 0.91676 0.78889 -0.11656 -0.26579 0.18852 1.17441 0.81404 0.75049 0.63058 0.75411 0.87529 0.96213 0.05997 0.12257 0.20919 1.17436 0.81400 0.75272 0.54465 0.93697 0.92956 0.76269 0.12106 0.08460 0.23119 1.17436 0.81398 0.74933 0.55666 0.91184 0.93880 0.77620 0.10458 0.20049 0.24324 1.17442 0.81400 0.77782 0.28265 0.80515 0.93505 0.81505 -0.07681 -0.06815 0.17580 1.17431 0.81405 0.74818 0.54688 0.91318 0.93824 0.79269 0.04935 0.18972 0.24186 1.17427 0.81412 0.74539 0.51240 0.93492 0.90984 0.81821 0.10569 0.06832 0.27504 0.50956 0.22455 0.51659 0.24531 0.51648 0.25548 0.51669 0.25239 0.51701 0.24557 0.51841 0.29187 0.51859 0.28794 0.51696 0.28116 0.52007 0.28249 0.51396 0.28547 0.50331 0.26418 0.50898 0.23967 0.51197 0.25472 0.51203 0.27605 0.51396 0.28119 0.51675 0.25442 0.51411 0.26787 0.51559 0.27089 0.51200 0.25246 0.51441 0.27120 0.51602 0.27267 0.51438 0.26904 0.51264 0.26180 0.51680 0.27027 0.51373 0.24661 0.51656 0.27188 0.51151 0.20742 0.52049 0.24507 0.51621 0.23307 0.52065 0.22363 0.47863 0.16686 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 O O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.277277 -0.272378 -0.461944 -0.347009 -0.176590 -0.505796 -0.507420 -0.248852 -0.260721 0.267752 -0.571371 -0.425549 -0.080373 -0.710778 -0.739785 -0.699780 0.471755 -0.352782 -0.351786 -0.469481 0.365019 -0.408455 -0.358197 0.265891 0.238098 0.228045 0.230923 0.237421 0.189725 0.193475 0.201889 0.197436 0.200569 0.232517 0.251353 0.233303 0.211915 0.204856 0.228829 0.218026 0.213522 0.235547 0.214395 0.211312 0.216580 0.225562 0.212931 0.239664 0.211555 0.281064 0.234438 0.250725 0.255719 0.354513 0.00000 -9.94811 -9.94281 -9.94145 -9.94012 -9.93776 -9.92047 -9.90568 -9.89942 -9.89801 -9.89637 -9.89546 -9.89526 -9.89488 -9.89084 -9.88981 -9.88827 -9.88733 -9.88521 -0.95759 -0.92283 -0.90846 -0.82984 -0.77871 -0.76634 -0.71918 -0.70760 -0.68318 -0.66457 -0.64690 -0.62800 -0.62200 -0.61471 -0.60030 -0.55137 -0.54570 -0.53408 -0.52072 -0.50923 -0.50533 -0.50124 -0.47446 -0.44731 -0.43753 -0.43354 -0.42910 -0.42543 -0.42262 -0.41563 -0.41091 -0.40437 -0.39446 -0.39048 -0.38467 -0.37707 -0.36982 -0.36370 -0.35909 -0.35371 -0.34931 -0.34595 -0.33617 -0.33311 -0.32587 -0.32308 -0.32070 -0.31813 -0.30954 -0.30453 -0.30021 -0.29767 -0.29404 -0.28984 -0.27363 -0.26364 -0.26085 -0.25644 -0.25314 -0.24687 -0.21555 -0.20111 -0.19786 -0.18932 -0.17919 -0.02755 -0.01437 0.04007 0.05498 0.06161 0.08265 0.08647 0.09402 0.09498 0.09799 0.10386 0.10652 0.10713 0.10859 0.11117 0.11154 0.11291 0.11827 0.11979 0.12849 0.13190 0.13570 0.13909 0.14617 0.15099 0.15225 0.15390 0.15799 0.16209 0.16367 0.16746 0.16818 0.17261 0.17744 0.17910 0.18218 0.18917 0.19326 0.19695 0.19906 0.20114 0.20290 0.20801 0.21016 0.22152 0.22661 0.23104 0.23203 0.23409 0.24363 0.25386 0.25583 0.26961 0.27145 0.27453 0.27533 0.28191 0.28539 0.28920 0.29331 0.29757 0.30002 0.30437 0.30911 0.31710 0.32141 0.32292 0.32546 0.33416 0.34169 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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 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 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 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 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S 1.13241 0.85936 0.94387 0.92530 1.14068 1.05147 1.21381 0.33120 0.25785 0.42522 1.13231 0.85938 0.94080 0.91237 0.99745 1.16397 1.27276 0.19555 0.37948 0.43295 1.13235 0.85947 0.94286 0.92377 0.97245 1.17816 1.28602 0.22790 0.43790 0.50737 1.15939 0.83099 0.82562 0.80477 0.96242 1.06203 1.00758 0.16913 0.30079 0.28419 1.17425 0.81427 0.73529 0.50802 0.90206 0.83181 0.91057 0.12753 -0.00666 0.16751 1.17424 0.81445 0.73256 0.58833 0.86562 0.89592 0.91190 0.13593 0.19177 0.19603 1.17424 0.81443 0.73485 0.58293 0.85696 0.89021 0.92576 0.10527 0.15912 0.23031 1.17444 0.81417 0.74914 0.60776 0.80422 0.89664 0.88031 0.09912 0.08232 0.14849 1.17445 0.81417 0.74689 0.60224 0.90770 0.74644 0.91908 0.11451 0.05138 0.15664 1.17449 0.81408 0.73843 0.44791 0.82437 0.87462 0.81316 0.00040 0.04216 0.00355 1.17424 0.81416 0.72214 0.68208 0.86411 0.90961 0.91058 0.08797 0.21131 0.19289 1.17432 0.81423 0.73161 0.63065 0.82213 0.91008 0.90342 0.08948 0.20992 0.12205 1.17443 0.81398 0.74047 0.55599 0.79660 0.86228 0.88797 0.00973 0.10467 0.13955 1.17427 0.81428 0.72548 0.69134 0.91229 0.89791 0.89202 0.20499 0.19177 0.18471 1.17426 0.81424 0.72528 0.70184 0.88566 0.90566 0.91296 0.17237 0.19967 0.22397 1.17426 0.81427 0.72626 0.68612 0.91205 0.87626 0.91706 0.21083 0.14413 0.22009 1.17439 0.81403 0.75361 0.39623 0.88488 0.90767 0.79181 -0.09709 -0.25717 0.15760 1.17442 0.81408 0.74931 0.62058 0.76539 0.87985 0.94033 0.06158 0.12705 0.20298 1.17440 0.81402 0.75366 0.55937 0.91859 0.92002 0.77143 0.13599 0.07762 0.23801 1.17440 0.81400 0.74920 0.57186 0.89495 0.93039 0.78168 0.10557 0.20337 0.23595 1.17446 0.81403 0.77575 0.30892 0.80261 0.91142 0.81708 -0.06379 -0.05363 0.15452 1.17434 0.81409 0.74729 0.55516 0.89387 0.93612 0.79934 0.05381 0.18500 0.23307 1.17431 0.81414 0.74565 0.52754 0.92005 0.89972 0.81991 0.12027 0.05117 0.26919 0.51607 0.23339 0.51383 0.24464 0.51291 0.26548 0.51248 0.25902 0.51397 0.24907 0.51404 0.29559 0.51398 0.30528 0.51349 0.29403 0.51558 0.29468 0.51295 0.28677 0.50772 0.26440 0.50450 0.23265 0.51340 0.25053 0.51537 0.27146 0.51665 0.28533 0.51211 0.25937 0.50984 0.27656 0.51066 0.28273 0.50927 0.25928 0.51016 0.27595 0.51088 0.28502 0.51023 0.27930 0.50943 0.26320 0.51236 0.27600 0.51342 0.25063 0.51228 0.27672 0.51132 0.20893 0.51713 0.25720 0.51290 0.24499 0.51666 0.23280 0.46042 0.18052 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 O O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.281155 -0.287024 -0.468257 -0.406895 -0.164640 -0.506755 -0.474093 -0.256619 -0.233504 0.266833 -0.569080 -0.407889 -0.085663 -0.689053 -0.715913 -0.681336 0.474041 -0.335569 -0.363110 -0.461384 0.358616 -0.392094 -0.341952 0.250543 0.241528 0.221607 0.228495 0.236966 0.190374 0.180736 0.192481 0.189739 0.200280 0.227889 0.262853 0.236066 0.213165 0.198020 0.228519 0.213598 0.206612 0.231449 0.213889 0.204108 0.210475 0.227374 0.211637 0.235951 0.211000 0.279756 0.225666 0.242112 0.250542 0.359065 0.00000 1.17879323e-01 -5.74978272e-01 -3.99113947e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2996 -1.4614 -1.0144 1.8041 -116.0176 -128.0450 -146.8187 16.7501 12.6641 -0.4716 14.2761 2.2488 -16.5250 16.7501 12.6641 -0.4716 -16.3724 126.9375 -68.1356 -23.1660 -23.9125 -53.0127 0.5571 28.5833 -17.6057 20.1645 -18516.3172 -2704.4970 -889.2229 -808.0399 364.5170 -1064.4847 -66.2791 98.5027 -86.9692 -3536.8218 -3502.1334 -617.6097 13.7464 -58.7970 -382.5704 0 -1021.6235548 5.988E-9 1.435E-5 10.6139666,1.6719329,-12.2858995,12.4532978,9.4154134,-0.3506575 C01 [X(C19H31N1O3)] 0.1178793 -0.5749783 -0.3991139 @ 0.000009639 0.000003135 0.000004994 -0.000006082 -0.000005948 -0.000017822 0.000026406 -0.000000466 -0.000009498 0.000032596 0.000011596 0.000006577 0.000014501 0.000011974 0.000005516 -0.000037106 -0.000014507 -0.000060289 0.000035040 0.000015021 0.000025078 -0.000015525 0.000015105 0.000006780 -0.000001167 -0.000009508 0.000005952 -0.000035442 -0.000001539 -0.000022066 -0.000011308 0.000008643 -0.000005487 -0.000003753 -0.000045264 -0.000023550 -0.000010662 0.000078351 0.000018469 0.000007244 0.000000255 -0.000014748 -0.000011783 0.000003522 -0.000001634 0.000003648 0.000005009 0.000014339 -0.000018964 0.000041265 0.000010607 -0.000015993 -0.000010775 0.000030375 -0.000005004 -0.000017117 -0.000001943 0.000005004 -0.000020500 0.000009818 0.000001868 -0.000000001 0.000012949 0.000017035 0.000012448 -0.000003016 0.000018652 -0.000002547 0.000000874 -0.000003443 -0.000006302 0.000000717 0.000010064 0.000004228 0.000020333 0.000002436 -0.000001350 0.000002535 -0.000005548 -0.000010922 -0.000008623 -0.000013112 -0.000000001 0.000000381 -0.000006403 0.000002890 0.000006652 0.000004343 -0.000001344 -0.000002046 0.000005073 0.000002171 0.000005599 -0.000000090 -0.000000234 0.000009657 -0.000007015 -0.000002110 0.000001027 0.000011706 -0.000006942 0.000010596 -0.000003826 -0.000006148 -0.000001003 -0.000008683 0.000001536 0.000000186 -0.000005074 0.000007934 -0.000001947 0.000026443 -0.000029075 0.000003985 -0.000005633 0.000002162 0.000002805 0.000009343 0.000002199 -0.000002464 -0.000004007 0.000002367 -0.000005901 0.000005470 -0.000002988 -0.000008405 0.000009795 -0.000002244 -0.000001721 0.000001121 -0.000001418 -0.000008053 0.000000244 -0.000000928 -0.000001099 0.000003267 -0.000005997 -0.000010699 -0.000002847 -0.000003109 -0.000005534 -0.000004065 -0.000001975 -0.000001406 0.000008902 0.000001972 0.000003279 0.000000855 0.000003397 -0.000001456 -0.000004290 -0.000002128 0.000005728 -0.000002010 -0.000000025 0.000000625 -0.000000146 -0.000000400 -0.000002098 -0.000021713 -0.000023367 -0.000003927 290.2081999999998 AuxInfo=1/0/N:14,15,16,6,7,19,20,22,23,11,9,12,8,18,17,5,13,21,10,4,3,1,2/E:(1,2,3)(4,5)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,15.3,18.3/rA:54OOONCCCCCCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5s6;s1s5;s1;s4;s9;s4;s3s12;s10;s10;s10;s11;s2s13;s17;s17;s2;s19s21;s20s21;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s4;s12;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s18;s18;s19;s20;s22;s23;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000185454 EM64L-G09RevD.01 10-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 156 C1[X(C19H31NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 290.2081999999998 0 1 AuxInfo=1/0/N:14,15,16,6,7,19,20,22,23,11,9,12,8,18,17,5,13,21,10,4,3,1,2/E:(1,2,3)(4,5)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,15.3,18.3/rA:54OOONCCCCCCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5s6;s1s5;s1;s4;s9;s4;s3s12;s10;s10;s10;s11;s2s13;s17;s17;s2;s19s21;s20s21;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s4;s12;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s18;s18;s19;s20;s22;s23;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11686.inp" -scrdir="/scratch/" chk=000185454-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000185454 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000214 0.000053 0.091474 0.023533 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.444182e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1830.8703312940 292 676 292 88 88 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F C19H31NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 290.2081999999998 AuxInfo=1/0/N:14,15,16,6,7,19,20,22,23,11,9,12,8,18,17,5,13,21,10,4,3,1,2/E:(1,2,3)(4,5)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,15.3,18.3/rA:54OOONCCCCCCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5s6;s1s5;s1;s4;s9;s4;s3s12;s10;s10;s10;s11;s2s13;s17;s17;s2;s19s21;s20s21;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s4;s12;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s18;s18;s19;s20;s22;s23;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4801186 0.0652660 0.0607992 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= 20100 NPrTT= 100257 LenC2= 14546 LenP2D= 43809. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 6.59D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 276 276 276 276 276 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1021.16793905458 -1021.29845755803 -0.130518503454 -1021.58763091780 -0.289173359767 -1021.59932598086 -0.011695063063 -1021.62188064878 -0.022554667914 -1021.62345701260 -0.001576363823 -1021.62353365464 -0.000076642036 -1021.62354493519 -0.000011280552 -1021.62345663736 0.000088297832 -1021.62345670486 -0.000000067507 -1021.62345712832 -0.000000423460 -1021.62345727457 -0.000000146247 -1021.62345728808 -0.000000013510 -1021.62345728848 -0.000000000399 -1021.62345728861 -0.000000000128 -1021.62345728861 0.000000000001 -1021.62345729 16 1.016396984962e+03 -6.042011547329e+03 2.173120773784e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=927855209. IVT= 278446 IEndB= 278446 NGot= 939524096 MDV= 24245620 LenX= 24245620 LenY= 24159915 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= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 54. Will process 55 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523260 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=927592636. 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= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. There are 165 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 162 vectors produced by pass 0 Test12= 1.80D-14 1.00D-09 XBig12= 3.32D+02 1.04D+01. AX will form 162 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 162 vectors produced by pass 1 Test12= 1.80D-14 1.00D-09 XBig12= 8.54D+01 2.37D+00. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 162 vectors produced by pass 2 Test12= 1.80D-14 1.00D-09 XBig12= 2.43D-01 3.99D-02. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 162 vectors produced by pass 3 Test12= 1.80D-14 1.00D-09 XBig12= 8.00D-05 6.16D-04. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 74 vectors produced by pass 4 Test12= 1.80D-14 1.00D-09 XBig12= 8.77D-09 5.89D-06. 3 vectors produced by pass 5 Test12= 1.80D-14 1.00D-09 XBig12= 5.56D-13 9.71D-08. 2 vectors produced by pass 6 Test12= 1.80D-14 1.00D-09 XBig12= 4.42D-16 1.58D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 727 with 165 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 228.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 297.072 -3.803 220.960 12.619 -1.661 166.279 418.482 -6.634 390.681 36.914 -1.239 277.722 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6923.800S 2017-10-10T17:31:59.000+02:00 -18.78167 -18.75348 -18.73083 -13.99604 -9.95241 -9.94810 -9.94281 -9.94145 -9.94012 -9.93776 -9.92047 -9.90564 -9.89940 -9.89801 -9.89638 -9.89547 -9.89523 -9.89488 -9.89085 -9.88981 -9.88828 -9.88731 -9.88521 -0.95759 -0.92283 -0.90846 -0.82984 -0.77869 -0.76634 -0.71918 -0.70760 -0.68318 -0.66457 -0.64690 -0.62800 -0.62200 -0.61471 -0.60030 -0.55138 -0.54570 -0.53407 -0.52072 -0.50923 -0.50533 -0.50124 -0.47446 -0.44730 -0.43753 -0.43354 -0.42910 -0.42543 -0.42262 -0.41562 -0.41091 -0.40437 -0.39446 -0.39048 -0.38466 -0.37707 -0.36982 -0.36370 -0.35909 -0.35370 -0.34931 -0.34595 -0.33617 -0.33311 -0.32587 -0.32308 -0.32070 -0.31812 -0.30954 -0.30453 -0.30021 -0.29767 -0.29404 -0.28985 -0.27363 -0.26364 -0.26085 -0.25644 -0.25313 -0.24685 -0.21555 -0.20111 -0.19787 -0.18932 -0.17919 -0.02756 -0.01437 0.04008 0.05499 0.06162 0.08264 0.08647 0.09402 0.09499 0.09798 0.10386 0.10653 0.10712 0.10858 0.11118 0.11154 0.11291 0.11827 0.11979 0.12850 0.13190 0.13572 0.13909 0.14617 0.15099 0.15225 0.15390 0.15799 0.16209 0.16368 0.16746 0.16818 0.17260 0.17744 0.17909 0.18218 0.18917 0.19326 0.19695 0.19905 0.20114 0.20290 0.20801 0.21016 0.22151 0.22662 0.23104 0.23201 0.23409 0.24363 0.25387 0.25583 0.26959 0.27144 0.27453 0.27533 0.28190 0.28538 0.28920 0.29331 0.29759 0.30009 0.30437 0.30911 0.31710 0.32140 0.32294 0.32546 0.33416 0.34170 0.34498 0.34764 0.34799 0.36139 0.36401 0.36874 0.37154 0.37491 0.37862 0.38507 0.39224 0.39578 0.39952 0.40310 0.40657 0.41130 0.41251 0.41526 0.42279 0.43097 0.43611 0.44307 0.45172 0.45634 0.46196 0.47216 0.47725 0.48012 0.48974 0.49319 0.50035 0.50814 0.51363 0.52629 0.53815 0.54890 0.55349 0.57897 0.60066 0.62624 0.63277 0.64460 0.66730 0.68195 0.68884 0.71145 0.72367 0.76371 0.78245 0.79214 0.80722 0.81889 0.84840 0.85107 0.86113 0.87095 0.88412 0.90165 0.90564 0.91159 0.92590 0.93010 0.94523 0.94702 0.95525 0.96463 0.97013 0.97559 0.98939 0.99563 1.00798 1.01138 1.02627 1.03470 1.04498 1.05195 1.06123 1.07113 1.07659 1.07921 1.08655 1.10684 1.11095 1.11608 1.11985 1.13210 1.13512 1.14317 1.14785 1.15016 1.15144 1.19021 1.19961 1.22845 1.23757 1.24921 1.26405 1.26565 1.27254 1.29018 1.30135 1.32475 1.35045 1.36914 1.38915 1.40069 1.50737 1.52832 1.73424 1.76910 1.82411 22.31622 22.43424 22.47506 22.52238 22.52460 22.55712 22.57649 22.59110 22.59905 22.61719 22.63211 22.63464 22.63844 22.64680 22.64901 22.65363 22.68774 22.72786 22.79869 31.51106 41.54561 41.54745 41.57853 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 O O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.281185 -0.287094 -0.468241 -0.407003 -0.164427 -0.506821 -0.474020 -0.256551 -0.233575 0.267130 -0.569068 -0.407861 -0.085747 -0.689013 -0.715988 -0.681415 0.474196 -0.335328 -0.363201 -0.461447 0.358654 -0.392071 -0.341995 0.250446 0.241524 0.221610 0.228422 0.236938 0.190354 0.180716 0.192499 0.189745 0.200274 0.227863 0.262849 0.236071 0.213120 0.198015 0.228477 0.213549 0.206574 0.231453 0.213882 0.204122 0.210491 0.227373 0.211648 0.235898 0.210958 0.279760 0.225701 0.242112 0.250553 0.359073 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 O O O N C C C C C C C C C C C C C C C C C C C -0.281185 -0.287094 -0.109168 -0.144154 0.086019 -0.043687 -0.008661 0.114520 0.148669 0.267130 -0.140930 0.041329 0.112269 -0.040413 -0.066530 -0.031903 0.474196 0.111528 -0.083441 -0.235746 0.358654 -0.149959 -0.091442 0.00000 3.82750729e-02 6.29338873e-01 3.25851044e-01 2.97072109e+02 -3.80258901e+00 2.20959952e+02 1.26190061e+01 -1.66051041e+00 1.66279465e+02 -12.7060 -5.7827 -2.8315 -0.0005 0.0006 0.0008 5.7540 10.9453 19.3191 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -10.4194 9.8792 18.5773 28.4169 35.0360 36.7417 45.8809 66.0937 76.6045 86.1242 104.5829 125.3609 135.3823 142.7577 166.1821 183.8404 202.9016 224.3720 237.8934 241.6333 252.2693 269.6722 285.9385 298.5329 326.4207 338.7967 349.6767 373.4858 386.9591 416.1713 429.8550 435.3128 446.4454 475.1224 486.0350 493.6846 507.9090 540.8806 572.7000 633.7027 663.7323 714.6993 735.6742 745.8889 764.0296 796.2532 797.8801 805.3331 812.0080 814.3049 831.0529 844.8745 856.2564 886.0840 896.2482 906.5987 922.4913 926.3466 933.1972 940.8907 942.4559 962.6092 976.9169 979.7688 984.6299 1006.1947 1016.7478 1017.0940 1021.6965 1027.5158 1036.9861 1051.9126 1059.1790 1074.6439 1077.4539 1093.3541 1104.1336 1109.0643 1115.4176 1153.2709 1162.7687 1166.5241 1179.9937 1184.5340 1210.1509 1211.6438 1215.1945 1222.5635 1228.5548 1231.6923 1240.3971 1240.6995 1269.8244 1289.3914 1301.3882 1307.0432 1321.7703 1325.4045 1335.1175 1358.9514 1367.8432 1372.7002 1376.4481 1383.9548 1399.0536 1413.5901 1417.8349 1428.2453 1443.1465 1446.7320 1451.5501 1452.1501 1460.9907 1462.5226 1466.8657 1468.9816 1473.1004 1478.4982 1479.0062 1483.5644 1489.2552 1494.4307 1502.2815 1582.4632 1623.3225 2904.0437 2916.9059 2933.6492 2954.7893 2965.0520 2967.8118 2970.0086 2973.8708 2981.8253 2986.3095 2987.2871 3037.4659 3039.8416 3061.1463 3063.8320 3070.5558 3074.0795 3081.5167 3088.2960 3092.4259 3094.3198 3102.4587 3116.5734 3130.4144 3145.0225 3158.4484 3166.6879 3189.7676 3192.8309 3209.6967 3409.0529 3.9655 4.0991 4.2100 2.6891 3.4220 2.7847 3.9796 4.3077 3.4620 4.0723 3.3861 3.1402 3.9940 4.0703 1.4031 2.8687 1.7494 3.0471 1.6242 1.9986 2.5113 1.1082 2.8327 4.8008 2.4209 2.4437 2.5315 3.0324 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