Gaussian 09 GINC-KIMIK2020 CBGUSER 000019028 EM64L-G09RevD.01 24-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 292.24879999999985 0 1 AuxInfo=1/0/N:24,22,23,18,21,19,20,16,17,11,4,5,9,6,7,8,13,15,3,10,12,14,2,1/E:(2,3)(6,7)(11,12)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,17.3,18.3,20.3,21.3,22.3/rA:50NNCCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s1s5;s3;s1;s8;s9;s10;s2s10;s2s12;s11;s12;s14;s16;s15;s15;s17s18;s19;s20;s22s23;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s13;s2;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28654.inp" -scrdir="/scratch/" chk=000019028.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000019028 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 14 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 14.0030740 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 22 23 23 24 6 7 9 13 14 41 4 5 8 25 6 26 27 7 28 29 30 31 32 33 10 34 35 11 36 37 12 13 15 38 39 14 16 40 17 19 20 18 42 21 43 21 44 22 45 23 46 47 24 48 24 49 50 1.469 1.469 1.4628 1.369 1.3768 1.0106 1.5324 1.5325 1.5262 1.0995 1.5301 1.0954 1.0981 1.5301 1.0981 1.0966 1.0928 1.0979 1.0981 1.0969 1.4968 1.098 1.098 1.5291 1.0987 1.098 1.4113 1.3645 1.508 1.0945 1.0983 1.3964 1.4091 1.0812 1.3995 1.3867 1.3867 1.3997 1.0862 1.3978 1.0849 1.3935 1.0868 1.395 1.0864 1.3949 1.0864 1.087 1.3948 1.0861 1.395 1.0861 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 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 6 6 7 13 13 14 4 4 4 5 5 8 3 3 3 6 6 26 3 3 3 7 7 28 1 1 1 4 4 30 1 1 1 5 5 32 3 3 3 10 10 34 1 1 1 11 11 36 8 8 12 9 9 9 15 15 38 10 10 14 2 2 10 2 2 12 11 11 19 12 12 18 14 14 21 16 16 21 15 15 22 15 15 23 17 17 18 19 19 24 20 20 24 22 22 23 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 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 21 21 21 22 22 22 23 23 23 24 24 24 7 9 9 14 41 41 5 8 25 8 25 25 6 26 27 26 27 27 7 28 29 28 29 29 4 30 31 30 31 31 5 32 33 32 33 33 10 34 35 34 35 35 11 36 37 36 37 37 12 13 13 15 38 39 38 39 39 14 16 16 10 40 40 12 17 17 19 20 20 18 42 42 21 43 43 21 44 44 22 45 45 23 46 46 18 47 47 24 48 48 24 49 49 23 50 50 111.154 110.4827 110.4844 110.1716 124.9598 124.8686 109.7414 111.0732 108.159 111.0731 107.3171 109.3577 111.3362 110.6294 110.1485 108.405 109.2674 106.933 111.3208 109.9361 110.0025 109.4052 109.2004 106.8681 111.1461 112.0862 111.0861 104.9168 109.7561 107.614 111.1386 110.9042 109.8301 109.5952 108.0 107.2513 112.3437 109.8127 110.748 108.2032 109.9262 105.552 110.9896 110.9902 109.3299 110.2836 108.4805 106.6336 125.9231 125.0443 109.0326 111.5299 112.8509 110.3732 106.3584 109.5503 105.9402 106.4227 134.8062 118.7711 107.2558 120.5302 132.2139 107.1173 130.2236 122.6591 119.4117 119.4185 121.1697 119.1997 120.9917 119.8086 117.5546 121.4653 120.98 120.7788 119.5164 119.7048 119.4222 121.1746 119.4031 119.4194 121.1295 119.4509 121.0367 119.4108 119.5525 119.9885 120.0104 120.0011 119.9921 120.0107 119.9971 120.008 120.0048 119.9872 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 7 7 7 9 9 9 6 6 6 9 9 9 6 6 6 7 7 7 14 14 41 41 13 13 41 41 5 5 5 8 8 8 25 25 25 4 4 4 8 8 8 25 25 25 4 4 4 5 5 5 25 25 25 3 3 3 26 26 26 27 27 27 3 3 3 28 28 28 29 29 29 3 3 34 34 35 35 1 1 1 36 36 36 37 37 37 8 8 13 13 8 8 12 12 9 9 38 38 39 39 10 10 16 16 10 10 14 14 2 2 12 12 11 11 20 20 11 11 19 19 12 12 42 42 14 14 43 43 16 16 44 44 15 15 45 45 15 15 46 46 19 19 48 48 20 20 49 49 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 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 20 20 20 20 22 22 22 22 23 23 23 23 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 13 13 13 13 14 14 14 14 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 18 18 18 18 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 4 30 31 4 30 31 5 32 33 5 32 33 11 36 37 11 36 37 10 40 10 40 12 17 12 17 6 26 27 6 26 27 6 26 27 7 28 29 7 28 29 7 28 29 10 34 35 10 34 35 10 34 35 1 30 31 1 30 31 1 30 31 1 32 33 1 32 33 1 32 33 12 13 12 13 12 13 15 38 39 15 38 39 15 38 39 14 16 14 16 2 40 2 40 19 20 19 20 19 20 2 17 2 17 18 42 18 42 21 43 21 43 22 45 22 45 23 46 23 46 21 44 21 44 18 47 18 47 17 47 17 47 24 48 24 48 24 49 24 49 23 50 23 50 22 50 22 50 -59.1385 -176.1911 63.3801 177.8297 60.777 -59.6517 59.1588 -63.0211 178.6061 -177.8104 60.0097 -58.3631 -61.9104 61.1068 178.4614 174.6691 -62.3137 55.0409 0.0053 179.9018 -179.9839 -0.0874 -0.0005 -179.9987 179.9887 -0.0094 -52.72 -173.3331 68.6572 -175.9275 63.4594 -54.5504 64.0576 -56.5555 -174.5653 52.7351 -68.6614 173.9183 175.9427 54.5462 -62.8741 -64.5701 174.0334 56.6131 -78.7804 160.7504 44.5683 158.7801 38.3109 -77.8712 40.5195 -79.9497 163.8682 56.2895 177.6382 -66.9945 178.2014 -60.4499 54.9174 -65.6 55.7487 171.116 -56.3246 66.6117 -176.8586 65.3809 -171.6828 -55.1531 -177.9755 -55.0392 61.4905 -89.9723 89.9881 31.4221 -148.6174 146.2201 -33.8194 -179.0711 61.2718 -57.0489 57.5053 -62.1517 179.5275 -58.9366 -178.5936 63.0857 179.9735 -0.0288 0.0077 -179.9945 -179.9742 0.1462 -0.008 -179.8876 -90.0297 89.9898 33.3974 -146.583 147.4745 -32.5059 -0.0043 179.994 179.9975 -0.0042 -179.9882 0.1048 0.0094 -179.8977 179.999 -0.0049 0.0011 179.9972 -179.9811 0.1815 -0.001 -179.8384 179.9853 -0.1303 0.0052 179.8896 -0.0118 -179.9783 179.8964 -0.0702 -0.0033 179.9885 -179.9995 -0.0076 0.0088 -179.983 179.9753 -0.0165 -0.0012 -179.9579 179.839 -0.1176 -0.0071 179.9632 -179.8935 0.0767 -0.0007 -179.9757 179.956 -0.019 0.0048 179.9799 -179.9654 0.0096 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 300 300 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 50 50 50 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= 19306 NPrTT= 97602 LenC2= 15073 LenP2D= 46438. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 5.97D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 300 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00138 0.00271 0.00319 0.00551 0.00587 0.00624 0.00667 0.01014 0.01562 0.01597 0.01845 0.02003 0.02032 0.02038 0.02058 0.02094 0.02107 0.02123 0.02133 0.02139 0.02154 0.02156 0.02156 0.02157 0.02162 0.02181 0.02198 0.02218 0.02223 0.02272 0.02321 0.03097 0.03604 0.03804 0.04031 0.04274 0.04323 0.04429 0.04446 0.04685 0.04917 0.05112 0.05495 0.05560 0.05589 0.05703 0.05957 0.06169 0.07304 0.08058 0.08166 0.08733 0.08915 0.09101 0.09230 0.09374 0.09516 0.09682 0.12310 0.12692 0.12979 0.13096 0.13700 0.15566 0.15873 0.15961 0.15997 0.15999 0.16000 0.16000 0.16000 0.16001 0.16004 0.16013 0.16040 0.16372 0.18547 0.20160 0.21529 0.21962 0.22000 0.22003 0.22138 0.22491 0.22797 0.23271 0.23494 0.24542 0.24875 0.25028 0.25808 0.28072 0.28457 0.28608 0.29085 0.29592 0.30083 0.31878 0.32906 0.33748 0.33765 0.33857 0.33882 0.33898 0.33900 0.33911 0.33922 0.33950 0.34016 0.34053 0.34116 0.34282 0.34427 0.34632 0.34839 0.35168 0.35192 0.35234 0.35242 0.35258 0.35266 0.35271 0.35375 0.35459 0.35871 0.35947 0.38867 0.39124 0.40829 0.41471 0.42348 0.42927 0.44175 0.45374 0.45781 0.45892 0.46146 0.46473 0.46642 0.47467 0.47710 0.47957 0.51056 0.53734 RFO step: Lambda=-1.68895057D-08. 1 2 0.00100661 0.00000086 0.00000022 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 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 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0.00001 0.00001 0.00003 0.00003 -0.00004 -0.00004 -0.00004 -0.00004 0.00004 0.00004 0.00004 0.00004 2.80809 2.80804 2.80045 2.65580 2.64441 1.92205 2.92137 2.92323 2.94364 2.10121 2.91266 2.09062 2.09554 2.91329 2.09453 2.09480 2.08799 2.12344 2.12330 2.09054 2.85197 2.09782 2.09504 2.93639 2.11824 2.09175 2.75181 2.63557 2.87403 2.09045 2.08895 2.72380 2.68564 2.05773 2.66940 2.68209 2.68220 2.66161 2.07120 2.66423 2.07120 2.69667 2.07077 2.67082 2.07407 2.67056 2.07398 2.07085 2.67278 2.07151 2.67292 2.07152 2.07096 1.93382 1.96942 1.95757 1.90390 2.18882 2.19038 1.90205 1.96006 1.88269 1.94116 1.88769 1.88791 1.94345 1.92329 1.90412 1.91300 1.89806 1.88064 1.94338 1.90742 1.92674 1.89894 1.90781 1.87818 1.94311 1.90078 1.93092 1.91234 1.90521 1.86999 1.93889 1.94126 1.88961 1.89993 1.92092 1.87211 1.99575 1.88739 1.89035 1.91194 1.91683 1.85622 1.96978 1.95422 1.88469 1.90350 1.88604 1.86112 2.20937 2.21845 1.85533 1.94699 1.91256 1.87678 1.91604 1.93793 1.87160 1.87856 2.33205 2.07252 1.91891 2.11101 2.25326 1.86807 2.27735 2.13775 2.10981 2.10792 2.06481 2.07833 2.10413 2.10071 2.04951 2.12452 2.10916 2.11358 2.09083 2.07878 2.11150 2.08162 2.09003 2.11145 2.08115 2.09055 2.11467 2.08481 2.08371 2.09647 2.09300 2.09371 2.09658 2.09274 2.09386 2.08555 2.09886 2.09876 -1.02406 -3.13452 1.09775 3.04755 0.93709 -1.11381 1.02644 -1.09289 3.13760 -3.03864 1.12522 -0.92748 -1.30450 0.85137 2.89508 2.77982 -1.34750 0.69621 -0.00284 3.13579 -3.13087 0.00776 0.00122 -3.13378 3.12924 -0.00577 -0.93672 -3.06340 1.15836 -3.09563 1.06087 -1.00054 1.10883 -1.01785 -3.07927 0.94140 -1.15690 3.06383 3.11148 1.01319 -1.04928 -1.10098 3.08391 1.02145 -1.12677 3.02148 1.01669 3.01949 0.88455 -1.12023 0.94889 -1.18604 3.09235 0.99145 3.09512 -1.14526 3.12410 -1.05542 0.98738 -1.10721 0.99646 3.03926 -0.99856 1.14479 -3.09119 1.10474 -3.03510 -0.98790 -3.13195 -0.98861 1.05860 -1.24783 1.88352 0.87367 -2.27817 2.90632 -0.24552 -3.07806 1.07959 -0.94923 1.02145 -1.10409 -3.13290 -0.99523 -3.12077 1.13360 3.13067 -0.02170 -0.00241 3.12841 -3.12982 0.01505 0.00321 -3.13511 -1.53401 1.56824 0.58952 -2.59142 2.65603 -0.52491 0.00074 3.13639 -3.13195 0.00370 -3.13182 0.00406 -0.00194 3.13394 3.13239 -0.00765 -0.00173 3.14141 3.10435 -0.04593 0.00116 3.13406 -3.10436 0.04488 -0.00112 -3.13506 -0.00160 3.13971 -3.13749 0.00382 -0.00193 -3.14142 3.13813 -0.00136 0.00366 -3.14004 -3.13766 0.00183 -0.00136 3.13644 -3.13422 0.00358 0.00129 -3.13535 3.13519 -0.00145 0.00149 3.13814 -3.13631 0.00034 -0.00145 -3.13810 3.13518 -0.00147 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000005 0.004828 0.001007 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.458895e-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 1 1 1 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 22 23 23 24 6 7 9 13 14 41 4 5 8 25 6 26 27 7 28 29 30 31 32 33 10 34 35 11 36 37 12 13 15 38 39 14 16 40 17 19 20 18 42 21 43 21 44 22 45 23 46 47 24 48 24 49 50 1.486 1.486 1.482 1.4054 1.3994 1.0171 1.546 1.5469 1.5577 1.1119 1.5413 1.1063 1.1089 1.5416 1.1084 1.1085 1.1049 1.1237 1.1236 1.1063 1.5092 1.1101 1.1086 1.5539 1.1209 1.1069 1.4562 1.3947 1.5208 1.1062 1.1054 1.4414 1.4212 1.0889 1.4126 1.4193 1.4194 1.4085 1.096 1.4098 1.096 1.427 1.0958 1.4133 1.0976 1.4132 1.0975 1.0958 1.4144 1.0962 1.4144 1.0962 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 7 13 13 14 4 4 4 5 5 8 3 3 3 6 6 26 3 3 3 7 7 28 1 1 1 4 4 30 1 1 1 5 5 32 3 3 3 10 10 34 1 1 1 11 11 36 8 8 12 9 9 9 15 15 38 10 10 14 2 2 10 2 2 12 11 11 19 12 12 18 14 14 21 16 16 21 15 15 22 15 15 23 17 17 18 19 19 24 20 20 24 22 22 23 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 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 21 21 21 22 22 22 23 23 23 24 24 24 7 9 9 14 41 41 5 8 25 8 25 25 6 26 27 26 27 27 7 28 29 28 29 29 4 30 31 30 31 31 5 32 33 32 33 33 10 34 35 34 35 35 11 36 37 36 37 37 12 13 13 15 38 39 38 39 39 14 16 16 10 40 40 12 17 17 19 20 20 18 42 42 21 43 43 21 44 44 22 45 45 23 46 46 18 47 47 24 48 48 24 49 49 23 50 50 110.8005 112.8382 112.1434 109.0845 125.4098 125.5008 108.9754 112.2993 107.8689 111.2273 108.1591 108.1684 111.3507 110.1968 109.0925 109.6112 108.7492 107.7557 111.3463 109.2867 110.396 108.8048 109.308 107.6094 111.3293 108.9044 110.6341 109.5712 109.1637 107.1417 111.0951 111.2233 108.2613 108.8574 110.0651 107.2629 114.346 108.139 108.3085 109.5503 109.8263 106.3528 112.8675 111.967 107.9799 109.0617 108.0626 106.6336 126.5905 127.106 106.3016 111.5465 109.5836 107.5323 109.7819 111.0371 107.2383 107.6334 133.6169 118.7471 109.9473 120.9555 129.0969 107.0328 130.4822 122.4838 120.8833 120.7763 118.3031 119.0799 120.5564 120.363 117.4285 121.7255 120.8459 121.0991 119.7976 119.1033 120.9813 119.2644 119.7524 120.9778 119.2389 119.7819 121.1611 119.4523 119.3864 120.1192 119.9197 119.9608 120.1257 119.904 119.9697 119.4929 120.256 120.2504 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 7 7 7 9 9 9 6 6 6 9 9 9 6 6 6 7 7 7 14 14 41 41 13 13 41 41 5 5 5 8 8 8 25 25 25 4 4 4 8 8 8 25 25 25 4 4 4 5 5 5 25 25 25 3 3 3 26 26 26 27 27 27 3 3 3 28 28 28 29 29 29 3 3 34 34 35 35 1 1 1 36 36 36 37 37 37 8 8 13 13 8 8 12 12 9 9 38 38 39 39 10 10 16 16 10 10 14 14 2 2 12 12 11 11 20 20 11 11 19 19 12 12 42 42 14 14 43 43 16 16 44 44 15 15 45 45 15 15 46 46 19 19 48 48 20 20 49 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 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 20 20 20 20 22 22 22 22 23 23 23 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 13 13 13 13 14 14 14 14 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 18 18 18 18 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 4 30 31 4 30 31 5 32 33 5 32 33 11 36 37 11 36 37 10 40 10 40 12 17 12 17 6 26 27 6 26 27 6 26 27 7 28 29 7 28 29 7 28 29 10 34 35 10 34 35 10 34 35 1 30 31 1 30 31 1 30 31 1 32 33 1 32 33 1 32 33 12 13 12 13 12 13 15 38 39 15 38 39 15 38 39 14 16 14 16 2 40 2 40 19 20 19 20 19 20 2 17 2 17 18 42 18 42 21 43 21 43 22 45 22 45 23 46 23 46 21 44 21 44 18 47 18 47 17 47 17 47 24 48 24 48 24 49 24 49 23 50 23 50 22 50 22 -58.6679 -179.5875 62.9059 174.6419 53.7224 -63.7842 58.7999 -62.6295 179.7656 -174.1266 64.444 -53.1609 -74.6885 48.8368 165.9281 159.3397 -77.135 39.9562 -0.1639 179.672 -179.385 0.4509 0.0615 -179.5502 179.2817 -0.3299 -53.6856 -175.541 66.3478 -177.3854 60.7592 -57.352 63.516 -58.3394 -176.4506 53.9449 -66.282 175.5497 178.2788 58.0519 -60.1164 -63.0723 176.7008 58.5324 -64.572 173.1017 58.2373 172.9942 50.6679 -64.1965 54.351 -67.9754 177.1603 56.8146 177.3426 -65.6111 179.0089 -60.463 56.5833 -63.4216 57.1065 174.1528 -57.2095 65.5948 -177.1081 63.3013 -173.8944 -56.5973 -179.4449 -56.6405 60.6566 -71.5018 107.922 50.0519 -130.5243 166.5157 -14.0604 -176.3082 61.9103 -54.3376 58.574 -63.2075 -179.4555 -56.9726 -178.754 64.998 179.3678 -1.2428 -0.1534 179.236 -179.3239 0.8574 0.1941 -179.6246 -87.9207 89.8201 33.746 -148.5132 152.1543 -30.1049 0.0571 179.707 -179.4387 0.2112 -179.4508 0.2304 -0.1145 179.5667 179.4641 -0.4467 -0.0957 179.9934 177.8588 -2.64 0.0633 179.5645 -177.8591 2.5802 -0.0612 -179.6219 -0.0873 179.8963 -179.7692 0.2144 -0.1127 -179.9904 179.799 -0.0787 0.2077 -179.9145 -179.776 0.1018 -0.0777 179.7051 -179.5765 0.2063 0.0734 -179.6429 179.6317 -0.0846 0.0876 179.8043 -179.695 0.0216 -0.0855 -179.8022 179.6306 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 292.24879999999985 AuxInfo=1/0/N:24,22,23,18,21,19,20,16,17,11,4,5,9,6,7,8,13,15,3,10,12,14,2,1/E:(2,3)(6,7)(11,12)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,17.3,18.3,20.3,21.3,22.3/rA:50NNCCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s1s5;s3;s1;s8;s9;s10;s2s10;s2s12;s11;s12;s14;s16;s15;s15;s17s18;s19;s20;s22s23;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s13;s2;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.015234 0.000000 2.931767 4.451710 0.000000 2.474011 4.641470 1.532360 0.000000 2.473962 5.908477 1.532463 2.506583 0.000000 1.468986 5.917519 2.528913 1.530078 2.901074 0.000000 1.469003 6.923755 2.528813 2.900977 1.530134 2.423508 0.000000 4.319515 3.651316 1.526154 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6.737688 3.522299 2.740193 4.466883 8.225746 4.381829 5.836237 5.746815 9.080701 8.959071 6.354452 10.450836 10.344901 11.028379 3.085414 3.157051 2.544599 2.582202 3.204756 4.866618 4.791109 4.804399 4.903476 1.776088 0.000000 2.166931 8.622051 4.664160 4.166930 4.308914 2.687529 2.897669 6.209709 1.120945 7.009139 2.192877 7.479125 7.789773 8.473748 2.775529 7.467721 9.346407 8.426459 3.136222 3.794061 9.306434 4.307330 4.808626 5.025011 4.599036 4.805829 4.681244 4.811300 5.018022 2.899545 2.529015 2.773238 3.220957 6.703768 6.535710 0.000000 2.105761 9.269192 4.875167 4.601537 3.990934 3.397543 2.542380 6.309300 1.106908 7.408573 2.169407 8.095997 8.232911 9.220116 2.741484 8.131272 10.237415 9.250706 3.735950 3.132009 10.232125 4.754019 4.294245 4.989014 5.091092 5.512168 4.809890 4.201427 4.618606 3.721749 3.689518 2.891819 2.242310 6.669634 6.430591 1.786649 0.000000 2.804164 8.555836 5.325366 4.175660 5.237906 2.876213 4.244411 6.648330 2.188716 7.306470 1.106208 8.064309 7.667499 8.796253 2.162271 8.477176 9.806047 9.505825 2.709740 3.407037 10.117066 4.099644 4.591563 4.872251 5.640120 4.656715 4.216925 5.308398 6.240984 2.153828 3.364522 4.646821 4.621241 7.431468 6.643510 2.541791 3.087049 0.000000 2.713408 9.159101 5.455848 4.562217 4.923985 3.507869 3.959732 6.685478 2.161329 7.636388 1.105424 8.584157 8.068175 9.465223 2.177592 9.009705 10.606661 10.187034 3.431163 2.713862 10.920292 4.615414 4.108693 4.890039 5.992678 5.338996 4.316055 4.710105 5.867689 3.149461 4.265707 4.669360 3.955866 7.342132 6.487239 3.089144 2.500817 1.780568 0.000000 6.232628 2.176023 4.015125 3.841520 5.224332 5.331969 6.373854 3.013299 7.617285 2.246398 8.028815 3.351200 1.088902 3.310837 9.531218 4.739577 4.653596 5.737855 10.164021 10.481931 5.702840 11.576917 11.857603 12.362216 4.582779 3.367799 3.602664 5.105319 5.744905 5.595127 5.803884 6.809814 7.239191 3.846483 2.735875 8.002215 8.319995 7.568982 7.859142 0.000000 7.978023 1.017107 5.596507 5.482597 7.046497 6.806305 8.084430 4.689452 9.260717 3.268458 9.733260 3.268929 2.160101 2.155410 11.158548 4.548829 2.917504 4.935158 11.535381 12.274629 4.281059 12.918615 13.584376 13.885140 5.699088 4.633098 5.631942 7.222273 7.437578 7.031716 6.915609 8.224675 9.075728 5.326543 4.893626 9.384094 10.069376 9.121603 9.779776 2.556964 0.000000 5.923000 4.476106 3.359565 4.545657 4.241067 5.355605 5.103890 3.160018 7.072347 2.984960 8.309152 2.191983 4.255126 3.465642 9.530361 1.096032 3.979999 2.178453 9.949433 10.453946 3.462110 11.179847 11.632147 11.969622 2.609728 4.468387 5.345883 5.080402 3.920902 6.296416 4.976116 4.683387 5.933454 2.829012 4.246181 6.947716 7.479513 8.197759 8.594263 5.220774 5.455362 0.000000 9.188934 2.900435 6.694817 6.899984 8.164597 7.976023 9.060233 6.000374 10.347056 4.532565 11.069723 3.499830 4.223102 2.196577 12.370484 3.980060 1.096032 3.466997 12.535121 13.568977 2.184841 13.835361 14.780829 14.908542 6.308655 6.023783 7.441131 8.674576 8.319061 8.361145 7.679734 8.842797 10.094630 6.325738 6.642517 10.187135 11.132590 10.480354 11.351714 5.076065 2.877563 5.075992 0.000000 8.045390 5.271508 5.685611 6.599205 6.675348 7.276160 7.339321 5.471053 9.031258 4.793217 10.240057 3.434872 5.692151 3.894709 11.352886 2.172206 3.451943 1.095805 11.530535 12.388896 2.181363 12.685511 13.472366 13.613814 4.804632 6.226411 7.485778 7.557337 6.367628 8.089518 6.652616 6.717977 8.195681 5.222315 6.529906 8.678853 9.513456 10.003789 10.678810 6.774862 6.026301 2.507029 4.357360 0.000000 4.612589 10.272498 7.126033 6.136100 7.042981 4.648374 5.764791 8.585632 3.445423 9.128055 2.758958 9.596063 9.586107 10.295503 2.177627 9.756665 11.079016 10.566493 1.097553 3.432511 11.191357 2.177536 3.917473 3.442794 7.109887 6.454259 6.463714 7.361838 7.892461 4.080935 4.549818 5.743115 6.048945 9.286415 8.791414 3.001950 4.070150 2.510946 3.755250 9.651863 10.835350 9.449150 11.732583 10.885832 0.000000 4.548622 11.520991 7.441915 6.826693 6.560803 5.659158 5.349190 8.730660 3.472204 9.831490 2.756291 10.714956 10.406857 11.717352 2.177366 10.949104 12.819519 12.107072 3.432288 1.097508 12.982730 3.917543 2.177697 3.442979 7.869728 7.679070 6.659159 6.372358 7.267636 5.457454 6.184392 5.898231 4.875578 9.199806 8.565620 4.138070 3.028678 3.728028 2.500033 10.238985 12.195808 10.373024 13.627087 12.451628 4.339948 0.000000 9.433754 4.698165 6.987263 7.536459 8.276953 8.373277 9.023681 6.537618 10.469256 5.357541 11.452176 3.931980 5.680926 3.410570 12.627579 3.452176 2.169758 2.184482 12.708704 13.793829 1.095842 13.912263 14.912483 14.971622 6.269485 6.839988 8.319539 9.024549 8.187587 8.961456 7.814572 8.532095 9.998816 6.559999 7.449118 10.129221 11.132682 11.001014 11.877599 6.721228 5.074515 4.354197 2.510674 2.497736 11.926845 13.908381 0.000000 6.789500 12.750231 9.452163 8.575014 9.184534 7.057771 7.768068 10.953834 5.412361 11.563030 4.734924 11.978217 12.075085 12.711496 3.454752 12.016607 13.428586 12.760770 2.178216 3.916233 13.437579 1.096196 3.438317 2.179606 9.381789 8.939272 8.887292 9.497989 9.929412 6.563179 6.896249 7.664493 7.815126 11.574323 11.166683 4.944214 5.644368 4.804131 5.566087 12.148955 13.317692 11.633174 14.086338 12.963122 2.504754 5.013717 14.107543 0.000000 6.746632 13.777674 9.693436 9.083034 8.820357 7.762184 7.465182 11.068534 5.430033 12.127257 4.733400 12.893839 12.737621 13.890247 3.454570 13.005567 14.899602 14.065597 3.916124 2.177932 14.965182 3.438368 1.096201 2.179772 9.971489 9.861606 9.030776 8.752794 9.440496 7.498389 8.070817 7.782535 6.946328 11.505485 10.989892 5.707644 4.945988 5.539177 4.807956 12.621209 14.447984 12.397257 15.701985 14.306080 5.013645 2.504828 15.821293 4.346371 0.000000 7.639685 14.318729 10.542572 9.806036 9.931870 8.324752 8.470234 12.026332 6.181722 12.878201 5.469844 13.447579 13.463798 14.330142 3.949555 13.477374 15.174507 14.359972 3.444526 3.444478 15.173115 2.182530 2.182537 1.095901 10.614392 10.388676 9.953865 10.080306 10.592570 7.938694 8.362968 8.525567 8.188127 12.541311 12.111564 6.027734 5.992209 5.948478 5.966518 13.452028 14.945045 12.953002 15.912394 14.539306 4.348822 4.348982 15.917383 2.514007 2.514139 0.000000 0.6252103 0.0687404 0.0673382 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= 270 270 271 272 272 MxSgAt= 50 MxSgA2= 50. 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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= 19306 NPrTT= 97602 LenC2= 14991 LenP2D= 46081. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 6.55D-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= 272 272 273 273 274 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -961.666141006498 -961.798954635083 -0.132813628585 -962.048172348110 -0.249217713027 -962.060868590113 -0.012696242003 -962.102163736272 -0.041295146159 -962.103344410781 -0.001180674510 -962.103404912983 -0.000060502201 -962.103435222444 -0.000030309461 -962.103573543390 -0.000138320946 -962.103573296349 0.000000247041 -962.103574241761 -0.000000945412 -962.103574371167 -0.000000129407 -962.103574403095 -0.000000031928 -962.103574403751 -0.000000000656 -962.103574403786 -0.000000000035 -962.103574403802 -0.000000000017 -962.103574404 16 9.586436942668e+02 -5.948564191196e+03 2.171108801236e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=927854709. IVT= 277946 IEndB= 277946 NGot= 939524096 MDV= 24246120 LenX= 24246120 LenY= 24160415 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. -2.18516491e-01 5.92762819e-01 -4.83875555e-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 7 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 0.002618993 -0.002950658 -0.004260587 -0.019699709 0.030053091 -0.015977494 0.006138696 -0.005412724 -0.001907199 0.000334351 0.002048866 0.006008921 0.002083625 0.001572433 0.000497552 -0.011379594 -0.006524180 -0.013715889 -0.005180541 -0.010919105 -0.007080554 -0.011594553 -0.000865338 0.002524909 0.003261428 -0.005126523 -0.010578592 0.032979974 -0.038359291 -0.002846152 0.011051937 0.004297568 -0.003435301 -0.000050100 -0.010823482 0.020366376 0.005490333 0.003624667 -0.015678180 -0.019892379 0.021871689 -0.002292820 -0.027504782 -0.010109905 -0.012144056 0.002097077 -0.005490666 0.005524928 -0.004261882 0.005356934 -0.001972541 0.010981351 -0.016501692 0.009188188 0.003074068 0.014258526 0.006559766 0.012434227 -0.010285752 0.001145929 -0.013544111 0.016302503 -0.004617723 0.001649895 0.012026133 0.004861491 0.009481710 -0.009028413 0.000242147 0.012634880 0.003605789 0.004532425 -0.003132638 0.005093479 0.004480436 -0.005039969 0.006015213 -0.001791277 0.001761723 -0.005631345 -0.003573902 0.001850559 -0.003877403 -0.005105729 -0.004206872 -0.002798632 0.005890993 0.009506497 0.001302249 -0.001394757 -0.002042185 0.010951759 0.010902362 -0.002838590 0.009372776 0.012021336 0.007133693 -0.002991568 0.001505084 -0.001287591 -0.005612433 0.005074962 0.004346810 -0.002419841 -0.004881706 0.000863146 0.011178242 0.009869434 0.002047955 -0.005330739 0.001992806 -0.007563803 0.003843780 -0.000208595 -0.002936566 -0.006244048 -0.001281315 0.003618012 -0.003178036 -0.002875781 -0.002814551 0.004606926 -0.003223642 0.003873735 -0.005273086 0.002185938 -0.004285230 0.005839770 -0.002641207 -0.001401465 -0.001922398 0.005539278 -0.006330683 0.003114196 -0.001291663 -0.003094850 -0.005592894 -0.003158010 -0.004609040 0.002958802 0.002782903 0.001577751 0.006421912 0.002306756 0.005564524 -0.004310772 -0.000105891 0.006234737 0.001863623 0.002035643 0.038359291 0.008940017 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -962.126069774346 -962.126137220649 -0.000067446303 -962.126300298837 -0.000163078188 -962.126300528672 -0.000000229835 -962.126300881593 -0.000000352920 -962.126300989898 -0.000000108305 -962.126301014403 -0.000000024505 -962.126301015231 -0.000000000829 -962.126301015358 -0.000000000127 -962.126301015397 -0.000000000039 -962.126301015 10 9.569836939340e+02 -5.897480820172e+03 2.146586334454e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=927854709. IVT= 277946 IEndB= 277946 NGot= 939524096 MDV= 24246120 LenX= 24246120 LenY= 24160415 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. (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 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283 284 285 286 287 288 289 290 291 292 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 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 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 1.15941 0.83085 0.83073 0.76446 0.90164 0.96780 1.13756 0.04853 0.10208 0.31862 1.15912 0.83117 0.82517 0.72351 1.06812 1.07319 0.98162 0.29716 0.30301 0.14759 1.17435 0.81410 0.72414 0.55674 0.85275 0.86701 0.88744 0.01309 0.01103 0.10110 1.17428 0.81414 0.72200 0.64563 0.87412 0.90360 0.88743 0.08519 0.17410 0.16401 1.17429 0.81415 0.72209 0.64119 0.86850 0.88198 0.91141 0.07444 0.15778 0.19035 1.17433 0.81416 0.72945 0.64272 0.86636 0.83938 0.92268 0.07204 0.11844 0.19378 1.17435 0.81416 0.73037 0.63462 0.88902 0.87009 0.86387 0.12663 0.13681 0.15439 1.17426 0.81411 0.71862 0.70472 0.86978 0.88739 0.91951 0.10670 0.16431 0.24876 1.17437 0.81415 0.73494 0.62244 0.80846 0.92968 0.88004 0.04141 0.19887 0.13902 1.17430 0.81397 0.74450 0.38777 0.86572 0.86203 0.88438 0.00114 0.01239 -0.17528 1.17426 0.81412 0.72187 0.69519 0.86291 0.92866 0.88658 0.10471 0.23606 0.15557 1.17431 0.81381 0.74764 0.49548 0.85066 0.84999 0.92422 0.04633 0.04200 -0.04670 1.17435 0.81415 0.75097 0.53222 0.81387 0.81532 0.96797 0.19335 0.18988 0.20217 1.17433 0.81395 0.75936 0.31107 0.89451 0.89094 0.80712 0.05887 0.07137 -0.00532 1.17443 0.81397 0.75631 0.40039 0.89382 0.89579 0.78121 -0.13486 -0.19604 0.11467 1.17437 0.81401 0.74931 0.55878 0.85190 0.85114 0.91195 0.20058 0.21700 0.08585 1.17433 0.81416 0.74540 0.53301 0.85595 0.85799 0.91701 0.18835 0.20168 0.06958 1.17440 0.81416 0.75121 0.52455 0.83973 0.83847 0.92997 0.10776 0.11547 0.16614 1.17440 0.81404 0.75152 0.55387 0.91223 0.90461 0.79322 0.15077 0.14531 0.21458 1.17440 0.81405 0.75195 0.55069 0.90304 0.90885 0.79808 0.05735 0.21088 0.24366 1.17441 0.81418 0.75338 0.52706 0.84911 0.84477 0.90763 0.17666 0.16044 0.01156 1.17442 0.81415 0.75557 0.51916 0.90016 0.91349 0.78854 -0.00264 0.14142 0.22482 1.17442 0.81415 0.75548 0.51996 0.91264 0.90495 0.78459 0.09679 0.07523 0.19068 1.17442 0.81418 0.75444 0.53315 0.91855 0.89198 0.79258 0.13574 0.01195 0.21750 0.51665 0.26931 0.51294 0.27381 0.51175 0.29475 0.51197 0.28458 0.51370 0.29608 0.51908 0.27632 0.50991 0.31687 0.51056 0.31897 0.51743 0.27102 0.51170 0.28174 0.51302 0.27778 0.51158 0.29637 0.51643 0.26485 0.51491 0.27325 0.51113 0.26779 0.51514 0.21604 0.49442 0.20333 0.51652 0.25255 0.51512 0.25961 0.51645 0.26493 0.51638 0.25211 0.51626 0.25080 0.51628 0.26368 0.51643 0.26118 0.51642 0.26120 0.51613 0.25776 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 N 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 -0.061695 -0.409666 -0.001739 -0.444499 -0.436163 -0.373349 -0.394301 -0.608139 -0.343379 0.429080 -0.579925 0.102277 -0.454251 0.223790 0.500315 -0.414878 -0.357462 -0.261857 -0.414551 -0.412953 -0.219190 -0.229087 -0.228887 -0.244492 0.214041 0.213250 0.193498 0.203446 0.190225 0.204598 0.173222 0.170476 0.211552 0.206558 0.209193 0.192047 0.218716 0.211838 0.221082 0.268816 0.302248 0.230928 0.225266 0.218617 0.231511 0.232949 0.220039 0.222387 0.222385 0.226111 0.00000 -3.91150896e-01 2.98921132e-01 -5.06355771e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9942 0.7598 -1.2870 1.7950 -140.0518 -137.5868 -135.1633 -10.3060 13.4927 -3.0853 -2.4511 0.0138 2.4373 -10.3060 13.4927 -3.0853 -1.7281 12.9058 -23.6743 1.5580 67.4659 -23.2519 -79.5263 11.8917 0.8407 36.9763 -18197.1293 -1392.1173 -1050.1452 -706.8847 439.1911 4.1881 -91.1887 -129.9720 -109.5896 -3161.3080 -3188.3847 -414.7091 -0.4698 6.0349 -69.5204 0 -962.126301 7.152E-9 1.112E-5 -1.8223555,0.01026,1.8120954,-7.6622656,10.0314961,-2.2938245 C01 [X(C22H26N2)] -0.3911509 0.2989211 -0.5063558 @ 0.000002573 0.000011412 0.000035156 -0.000008008 0.000015956 0.000000671 -0.000000978 0.000039481 -0.000031075 -0.000023925 -0.000042089 0.000012559 -0.000005556 -0.000028600 0.000000336 0.000028684 -0.000004612 0.000006010 0.000016581 0.000022476 -0.000016404 0.000026506 -0.000013846 0.000012476 -0.000013736 -0.000001917 -0.000016459 -0.000027326 -0.000001188 -0.000002770 -0.000023034 -0.000008278 0.000009699 0.000014850 0.000002287 -0.000002761 0.000030407 -0.000017178 -0.000005832 -0.000016543 -0.000007599 -0.000004913 0.000031299 0.000009256 0.000010056 0.000010890 -0.000000323 -0.000000996 -0.000002898 0.000005315 -0.000004143 -0.000010803 0.000003426 0.000000169 -0.000021030 -0.000007806 -0.000004452 -0.000021069 0.000004232 -0.000011795 0.000003052 -0.000008258 0.000006175 0.000009892 0.000006388 0.000008515 0.000011064 -0.000002607 0.000003515 -0.000001797 0.000000843 0.000004884 0.000000979 -0.000003329 0.000001117 0.000000529 0.000011677 0.000000737 -0.000001646 0.000012498 -0.000003710 0.000005413 0.000003527 -0.000004902 -0.000002400 0.000004035 -0.000001846 -0.000000300 0.000000424 -0.000002476 -0.000007715 -0.000002321 0.000002716 -0.000000307 -0.000002795 -0.000002725 -0.000003414 -0.000006859 0.000001930 -0.000004965 0.000003739 -0.000004084 0.000000560 -0.000000522 -0.000006145 -0.000000117 -0.000001838 -0.000001764 0.000002248 -0.000002391 -0.000000780 0.000001832 0.000004359 -0.000005947 0.000003358 -0.000002806 0.000001663 -0.000004427 0.000008853 -0.000005290 -0.000001184 0.000001767 0.000000107 -0.000003068 -0.000003678 0.000001348 -0.000000839 -0.000000540 0.000000427 0.000001124 -0.000007432 -0.000000408 0.000002262 0.000003326 0.000007827 0.000003347 0.000001167 0.000004415 -0.000002806 0.000000155 -0.000001752 -0.000001064 0.000000377 0.000005705 0.000001641 0.000000948 0.000002728 0.000001867 0.000000889 0.000002491 292.24879999999985 AuxInfo=1/0/N:24,22,23,18,21,19,20,16,17,11,4,5,9,6,7,8,13,15,3,10,12,14,2,1/E:(2,3)(6,7)(11,12)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,17.3,18.3,20.3,21.3,22.3/rA:50NNCCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s1s5;s3;s1;s8;s9;s10;s2s10;s2s12;s11;s12;s14;s16;s15;s15;s17s18;s19;s20;s22s23;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s13;s2;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000019028 EM64L-G09RevD.01 24-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C22H26N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 292.24879999999985 0 1 AuxInfo=1/0/N:24,22,23,18,21,19,20,16,17,11,4,5,9,6,7,8,13,15,3,10,12,14,2,1/E:(2,3)(6,7)(11,12)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,17.3,18.3,20.3,21.3,22.3/rA:50NNCCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s1s5;s3;s1;s8;s9;s10;s2s10;s2s12;s11;s12;s14;s16;s15;s15;s17s18;s19;s20;s22s23;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s13;s2;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29491.inp" -scrdir="/scratch/" chk=000019028-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 000019028 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 14 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 14.0030740 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000365 0.000072 0.078749 0.024472 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.568510e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1831.7845375111 292 680 292 86 86 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 50 50 50 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 292.24879999999985 AuxInfo=1/0/N:24,22,23,18,21,19,20,16,17,11,4,5,9,6,7,8,13,15,3,10,12,14,2,1/E:(2,3)(6,7)(11,12)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,17.3,18.3,20.3,21.3,22.3/rA:50NNCCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s1s5;s3;s1;s8;s9;s10;s2s10;s2s12;s11;s12;s14;s16;s15;s15;s17s18;s19;s20;s22s23;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s13;s2;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.193305 0.000000 2.966727 4.676003 0.000000 2.499970 4.724723 1.545964 0.000000 2.496764 6.127223 1.546872 2.517540 0.000000 1.486003 6.077065 2.549616 1.541274 2.919913 0.000000 1.486002 7.191003 2.550584 2.922990 1.541620 2.446372 0.000000 4.397981 3.758688 1.557723 2.577607 2.562068 3.943524 3.934184 0.000000 1.481973 8.505259 4.377282 3.834725 3.825965 2.472638 2.462639 5.855375 0.000000 5.398661 2.292940 2.577286 3.146583 3.925888 4.573427 5.125187 1.509179 6.801270 0.000000 2.529916 9.093529 5.390470 4.481365 4.984261 3.158980 3.825320 6.761086 1.553865 7.613612 0.000000 6.179048 2.284169 3.383025 4.053661 4.748541 5.258597 5.794410 2.649183 7.474258 1.456201 8.403985 0.000000 6.146329 1.405370 3.630337 3.702461 4.984971 5.179519 6.136460 2.600464 7.530741 1.394684 8.112311 2.281623 0.000000 7.235017 1.399364 4.586942 4.920670 6.038584 6.140137 7.041467 3.805496 8.498241 2.338746 9.276447 1.441376 2.284581 0.000000 3.866225 10.524799 6.785371 5.941380 6.289168 4.532359 4.970378 8.208098 2.542291 9.060915 1.520841 9.770950 9.590066 10.647866 0.000000 6.422089 3.619669 3.752285 4.690745 4.903054 5.633704 5.803782 3.341278 7.604465 2.644898 8.720550 1.421172 3.688179 2.463264 9.985049 0.000000 8.326851 2.553472 5.758866 6.112085 7.192355 7.185814 8.097079 5.096552 9.502380 3.691698 10.320601 2.501984 3.671231 1.412580 11.624077 2.884040 0.000000 7.610911 4.176700 5.090512 5.905353 6.244083 6.737210 7.024239 4.730136 8.694049 3.859471 9.808386 2.439099 4.650097 2.799138 11.005786 1.408457 2.471060 0.000000 4.716737 10.937748 7.475156 6.567827 7.170400 5.073223 5.813872 8.946287 3.375994 9.639493 2.557990 10.195621 10.146576 10.984928 1.419308 10.343792 11.836482 11.230428 0.000000 4.682175 11.615529 7.646479 6.940330 6.909258 5.620704 5.586879 9.025164 3.391871 10.020804 2.556688 10.803744 10.591228 11.758092 1.419368 10.994026 12.785511 12.072623 2.437079 0.000000 8.474041 3.766474 5.945493 6.516007 7.258280 7.430827 8.068498 5.449848 9.572288 4.263305 10.547667 2.836343 4.643298 2.412011 11.773723 2.469098 1.409845 1.427022 11.935979 12.914938 0.000000 6.021904 12.321567 8.811887 7.961564 8.428595 6.454226 7.008201 10.303334 4.608444 11.016179 3.860385 11.530736 11.548885 12.330262 2.465166 11.609122 13.137543 12.450557 1.413319 2.820053 13.179130 0.000000 5.994652 12.928429 8.957919 8.272203 8.206842 6.893864 6.820420 10.371933 4.619971 11.352074 3.859377 12.073053 11.942321 13.025460 2.465060 12.193431 14.000726 13.217060 2.819943 1.413186 14.074032 2.443543 0.000000 6.571262 13.256606 9.483640 8.725691 8.893981 7.255194 7.453110 10.956900 5.125234 11.809734 4.373970 12.409865 12.383869 13.292465 2.853659 12.480005 14.167524 13.395662 2.450320 2.450350 14.200435 1.414370 1.414445 0.000000 3.351504 4.740186 1.111912 2.163621 2.168237 2.796384 2.798001 2.177842 4.576122 2.774361 5.733474 3.073646 3.967070 4.338923 7.019259 3.083768 5.317555 4.320880 7.542292 7.955190 5.286449 8.834020 9.189840 9.587952 0.000000 3.450269 3.944947 2.189714 1.106299 3.486472 2.178076 3.920504 2.835225 4.641779 2.827959 5.165800 3.572030 3.136972 4.183916 6.581584 4.361022 5.322847 5.439676 7.035491 7.695691 5.846853 8.431120 8.990701 9.320142 2.488624 0.000000 2.768195 4.966804 2.177434 1.108919 2.797168 2.168861 3.336754 2.791867 4.109994 3.480471 4.495410 4.650776 3.776379 5.424729 6.012458 5.464571 6.718350 6.730207 6.794331 6.899807 7.269320 8.195125 8.282873 8.859373 3.081183 1.789369 0.000000 2.763864 6.368074 2.180346 2.799421 1.108377 3.332590 2.169488 2.780395 4.099483 4.228247 5.014626 5.293906 5.088532 6.497527 6.367923 5.657383 7.754855 7.043250 7.399375 6.864801 7.970061 8.665434 8.212299 9.029389 3.085943 3.820447 2.622146 0.000000 3.447540 6.470126 2.194727 3.489882 1.108521 3.920785 2.176122 2.814356 4.629899 4.187473 5.908034 4.831645 5.394178 6.219587 7.117503 4.750072 7.292169 6.060241 7.986712 7.646977 7.202059 9.181166 8.886272 9.590440 2.499382 4.345918 3.820734 1.789057 0.000000 2.119662 6.426671 3.503390 2.176529 3.918415 1.104915 3.398741 4.746042 2.668521 5.221453 2.776193 5.947516 5.582062 6.643631 4.133618 6.455214 7.676094 7.495509 4.582934 5.327209 8.043514 5.992624 6.580673 6.866447 3.803850 2.512154 2.478338 4.146508 4.964619 0.000000 2.155862 6.157378 2.837843 2.185237 3.348186 1.123686 2.740715 4.284418 2.782097 4.735398 3.669764 5.111002 5.457552 5.992222 4.825605 5.261716 6.867846 6.218089 5.107916 5.995698 6.948684 6.422635 7.150669 7.338659 2.622868 2.489847 3.095833 4.035015 4.161884 1.793148 0.000000 2.163237 7.299966 2.833856 3.349957 2.181479 2.747282 1.123618 4.268623 2.783870 5.286980 4.291688 5.677924 6.406159 6.946018 5.268180 5.444297 7.850954 6.534988 5.886917 5.972974 7.650077 7.014928 7.087352 7.554454 2.619374 4.159884 4.037848 3.093067 2.482053 3.749907 2.561750 0.000000 2.112408 8.178547 3.509611 3.922279 2.184182 3.394610 1.106266 4.739292 2.641345 6.047478 3.955420 6.759137 7.064961 8.045980 4.914068 6.718169 9.114300 7.945045 5.897694 5.252668 9.048892 6.972807 6.434811 7.210945 3.811607 4.965358 4.151224 2.484255 2.518401 4.216494 3.739039 1.795575 0.000000 4.951126 4.367777 2.176141 3.514921 2.707795 4.717774 4.168539 1.110121 6.368829 2.152038 7.421775 2.906201 3.354597 4.192337 8.816069 3.239679 5.357542 4.618049 9.589711 9.543162 5.507912 10.904625 10.863458 11.491803 2.540832 3.859771 3.763961 2.992962 2.499850 5.626040 4.961207 4.408594 4.828493 0.000000 4.526351 4.090290 2.177289 2.789581 2.819070 4.203803 4.224836 1.108645 6.007573 2.154455 6.737688 3.522299 2.740193 4.466883 8.225746 4.381829 5.836237 5.746815 9.080702 8.959071 6.354452 10.450837 10.344901 11.028380 3.085414 3.157051 2.544599 2.582203 3.204756 4.866618 4.791109 4.804400 4.903476 1.776088 0.000000 2.166931 8.622050 4.664160 4.166929 4.308913 2.687528 2.897670 6.209708 1.120945 7.009138 2.192877 7.479125 7.789772 8.473747 2.775529 7.467721 9.346406 8.426459 3.136223 3.794060 9.306433 4.307331 4.808626 5.025012 4.599036 4.805828 4.681244 4.811300 5.018021 2.899545 2.529014 2.773238 3.220957 6.703768 6.535710 0.000000 2.105760 9.269191 4.875168 4.601537 3.990934 3.397544 2.542380 6.309300 1.106908 7.408573 2.169407 8.095997 8.232911 9.220116 2.741484 8.131272 10.237415 9.250706 3.735951 3.132009 10.232124 4.754019 4.294245 4.989014 5.091092 5.512168 4.809890 4.201427 4.618606 3.721749 3.689517 2.891819 2.242310 6.669634 6.430591 1.786649 0.000000 2.804164 8.555836 5.325366 4.175660 5.237905 2.876213 4.244412 6.648329 2.188717 7.306469 1.106208 8.064309 7.667498 8.796253 2.162271 8.477176 9.806047 9.505825 2.709740 3.407037 10.117066 4.099644 4.591563 4.872251 5.640120 4.656715 4.216925 5.308398 6.240984 2.153828 3.364523 4.646821 4.621241 7.431468 6.643510 2.541791 3.087049 0.000000 2.713407 9.159100 5.455848 4.562217 4.923984 3.507870 3.959732 6.685477 2.161329 7.636387 1.105425 8.584156 8.068175 9.465223 2.177592 9.009704 10.606660 10.187034 3.431163 2.713862 10.920291 4.615414 4.108693 4.890039 5.992678 5.338996 4.316055 4.710105 5.867689 3.149461 4.265707 4.669360 3.955866 7.342132 6.487239 3.089144 2.500817 1.780568 0.000000 6.232628 2.176022 4.015125 3.841521 5.224332 5.331970 6.373854 3.013299 7.617285 2.246398 8.028815 3.351199 1.088902 3.310837 9.531219 4.739576 4.653596 5.737855 10.164022 10.481931 5.702839 11.576918 11.857603 12.362217 4.582779 3.367799 3.602663 5.105320 5.744905 5.595127 5.803884 6.809815 7.239191 3.846483 2.735875 8.002214 8.319995 7.568983 7.859142 0.000000 7.978023 1.017108 5.596507 5.482598 7.046498 6.806305 8.084430 4.689453 9.260718 3.268458 9.733260 3.268929 2.160101 2.155410 11.158549 4.548829 2.917504 4.935158 11.535382 12.274630 4.281059 12.918616 13.584376 13.885141 5.699088 4.633098 5.631942 7.222274 7.437578 7.031716 6.915610 8.224676 9.075729 5.326544 4.893627 9.384094 10.069377 9.121603 9.779777 2.556964 0.000000 5.923000 4.476105 3.359565 4.545657 4.241067 5.355605 5.103889 3.160018 7.072347 2.984960 8.309151 2.191984 4.255126 3.465643 9.530361 1.096033 3.979999 2.178454 9.949433 10.453945 3.462109 11.179847 11.632147 11.969622 2.609727 4.468387 5.345883 5.080402 3.920901 6.296416 4.976116 4.683387 5.933453 2.829012 4.246181 6.947715 7.479513 8.197759 8.594263 5.220774 5.455363 0.000000 9.188934 2.900435 6.694816 6.899985 8.164597 7.976023 9.060232 6.000374 10.347056 4.532565 11.069723 3.499829 4.223102 2.196577 12.370485 3.980059 1.096032 3.466996 12.535121 13.568977 2.184841 13.835361 14.780828 14.908543 6.308655 6.023783 7.441131 8.674576 8.319060 8.361145 7.679735 8.842797 10.094630 6.325738 6.642516 10.187135 11.132590 10.480355 11.351714 5.076064 2.877563 5.075992 0.000000 8.045390 5.271507 5.685611 6.599205 6.675349 7.276160 7.339321 5.471052 9.031257 4.793217 10.240056 3.434871 5.692151 3.894709 11.352886 2.172206 3.451943 1.095805 11.530535 12.388895 2.181363 12.685511 13.472366 13.613814 4.804631 6.226411 7.485777 7.557337 6.367627 8.089517 6.652616 6.717977 8.195681 5.222315 6.529906 8.678853 9.513456 10.003789 10.678809 6.774861 6.026301 2.507029 4.357360 0.000000 4.612589 10.272498 7.126033 6.136100 7.042981 4.648374 5.764792 8.585632 3.445423 9.128055 2.758958 9.596063 9.586107 10.295503 2.177627 9.756666 11.079016 10.566493 1.097553 3.432511 11.191357 2.177536 3.917472 3.442794 7.109887 6.454259 6.463715 7.361839 7.892461 4.080936 4.549818 5.743114 6.048945 9.286416 8.791415 3.001950 4.070150 2.510947 3.755250 9.651864 10.835351 9.449150 11.732584 10.885831 0.000000 4.548622 11.520991 7.441915 6.826693 6.560803 5.659159 5.349191 8.730660 3.472205 9.831490 2.756291 10.714957 10.406857 11.717352 2.177366 10.949104 12.819520 12.107073 3.432288 1.097508 12.982730 3.917542 2.177696 3.442980 7.869728 7.679070 6.659160 6.372358 7.267637 5.457455 6.184392 5.898231 4.875579 9.199806 8.565621 4.138071 3.028678 3.728029 2.500033 10.238986 12.195809 10.373024 13.627087 12.451628 4.339948 0.000000 9.433754 4.698165 6.987262 7.536459 8.276953 8.373277 9.023681 6.537618 10.469256 5.357541 11.452176 3.931980 5.680925 3.410570 12.627579 3.452176 2.169758 2.184481 12.708704 13.793829 1.095842 13.912264 14.912483 14.971622 6.269486 6.839988 8.319539 9.024550 8.187586 8.961456 7.814572 8.532095 9.998816 6.559999 7.449118 10.129220 11.132683 11.001014 11.877598 6.721228 5.074514 4.354198 2.510674 2.497736 11.926846 13.908381 0.000000 6.789500 12.750230 9.452163 8.575013 9.184533 7.057771 7.768068 10.953833 5.412361 11.563030 4.734924 11.978217 12.075085 12.711495 3.454752 12.016607 13.428586 12.760770 2.178216 3.916233 13.437578 1.096196 3.438317 2.179606 9.381788 8.939271 8.887292 9.497989 9.929412 6.563179 6.896248 7.664492 7.815126 11.574323 11.166683 4.944214 5.644368 4.804131 5.566087 12.148955 13.317692 11.633174 14.086338 12.963122 2.504753 5.013717 14.107543 0.000000 6.746632 13.777674 9.693437 9.083033 8.820357 7.762185 7.465183 11.068534 5.430033 12.127257 4.733400 12.893840 12.737621 13.890248 3.454570 13.005568 14.899603 14.065598 3.916124 2.177933 14.965182 3.438368 1.096202 2.179773 9.971490 9.861606 9.030776 8.752794 9.440497 7.498390 8.070817 7.782535 6.946329 11.505485 10.989893 5.707645 4.945988 5.539178 4.807956 12.621210 14.447985 12.397257 15.701986 14.306080 5.013645 2.504828 15.821294 4.346371 0.000000 7.639685 14.318728 10.542572 9.806036 9.931870 8.324752 8.470235 12.026332 6.181722 12.878200 5.469844 13.447580 13.463798 14.330142 3.949555 13.477374 15.174507 14.359972 3.444525 3.444478 15.173115 2.182530 2.182537 1.095901 10.614392 10.388676 9.953865 10.080306 10.592571 7.938695 8.362968 8.525566 8.188127 12.541311 12.111565 6.027734 5.992209 5.948478 5.966518 13.452029 14.945046 12.953002 15.912394 14.539306 4.348822 4.348982 15.917384 2.514008 2.514139 0.000000 C22H26N2 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 0 292.24879999999985 AuxInfo=1/0/N:24,22,23,18,21,19,20,16,17,11,4,5,9,6,7,8,13,15,3,10,12,14,2,1/E:(2,3)(6,7)(11,12)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,17.3,18.3,20.3,21.3,22.3/rA:50NNCCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s1s5;s3;s1;s8;s9;s10;s2s10;s2s12;s11;s12;s14;s16;s15;s15;s17s18;s19;s20;s22s23;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s13;s2;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6252104 0.0687404 0.0673382 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= 19306 NPrTT= 97602 LenC2= 14991 LenP2D= 46081. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 6.55D-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= 273 273 273 274 275 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -961.730795769491 -961.844802237157 -0.114006467666 -962.063733236899 -0.218930999742 -961.634535720960 0.429197515939 -962.077019177687 -0.442483456728 -962.125950202310 -0.048931024623 -962.126232296972 -0.000282094662 -962.126266063781 -0.000033766808 -962.126274651333 -0.000008587553 -962.126187531705 0.000087119628 -962.126187611137 -0.000000079432 -962.126187775741 -0.000000164604 -962.126187920062 -0.000000144321 -962.126187932831 -0.000000012768 -962.126187933452 -0.000000000621 -962.126187933482 -0.000000000030 -962.126187933 16 9.569842328635e+02 -5.897481794062e+03 2.146586835754e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=927855197. IVT= 278434 IEndB= 278434 NGot= 939524096 MDV= 24245632 LenX= 24245632 LenY= 24159927 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= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 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= 939523300 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=927591500. 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: 2 ShMem 1 Linda. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 1.77D-14 1.00D-09 XBig12= 3.86D+02 1.08D+01. AX will form 150 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 150 vectors produced by pass 1 Test12= 1.77D-14 1.00D-09 XBig12= 9.97D+01 2.44D+00. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 150 vectors produced by pass 2 Test12= 1.77D-14 1.00D-09 XBig12= 4.98D-01 5.71D-02. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 150 vectors produced by pass 3 Test12= 1.77D-14 1.00D-09 XBig12= 1.08D-04 8.09D-04. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 79 vectors produced by pass 4 Test12= 1.77D-14 1.00D-09 XBig12= 2.14D-08 1.48D-05. 4 vectors produced by pass 5 Test12= 1.77D-14 1.00D-09 XBig12= 1.88D-12 7.02D-08. 3 vectors produced by pass 6 Test12= 1.77D-14 1.00D-09 XBig12= 1.22D-15 3.45D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 686 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 245.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 306.583 -27.902 223.854 13.828 11.177 206.436 441.861 -74.274 440.095 41.960 37.703 425.134 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5472.600S 2017-04-24T23:34:53.000+02:00 -14.03862 -13.97903 -9.93311 -9.92608 -9.91256 -9.91011 -9.90896 -9.90805 -9.90195 -9.90133 -9.90127 -9.90018 -9.89853 -9.89842 -9.89706 -9.89668 -9.89630 -9.89465 -9.89313 -9.89236 -9.89221 -9.89099 -9.88372 -9.87986 -0.89182 -0.83309 -0.77149 -0.75728 -0.73760 -0.71168 -0.69684 -0.67114 -0.66770 -0.66280 -0.65562 -0.64178 -0.61701 -0.56865 -0.55959 -0.55412 -0.53972 -0.53158 -0.52875 -0.51015 -0.49539 -0.48612 -0.47811 -0.45324 -0.43297 -0.42918 -0.41782 -0.41530 -0.40077 -0.39856 -0.39575 -0.38691 -0.38376 -0.37966 -0.37305 -0.36933 -0.36809 -0.36467 -0.35667 -0.34934 -0.34138 -0.33629 -0.33270 -0.32227 -0.31786 -0.30612 -0.30388 -0.29560 -0.29464 -0.29215 -0.29007 -0.28894 -0.28324 -0.27179 -0.26587 -0.25805 -0.23530 -0.22017 -0.21197 -0.19592 -0.17376 -0.15675 -0.03998 -0.03237 -0.03080 -0.00662 0.02847 0.05266 0.08063 0.08663 0.09330 0.09398 0.10273 0.10486 0.10823 0.11403 0.11485 0.12279 0.12319 0.12997 0.13348 0.13500 0.13773 0.14212 0.14370 0.14567 0.15099 0.15308 0.15908 0.16153 0.16544 0.16793 0.17444 0.17836 0.18111 0.18698 0.18915 0.19228 0.19693 0.20467 0.20678 0.21002 0.21850 0.22139 0.22404 0.22738 0.23145 0.23614 0.23776 0.24517 0.25191 0.25752 0.26362 0.27138 0.27396 0.28445 0.28638 0.28825 0.29257 0.29367 0.30670 0.31664 0.32378 0.32450 0.32999 0.33683 0.34429 0.34680 0.35129 0.35236 0.35375 0.35886 0.35910 0.36230 0.36686 0.36753 0.37264 0.37676 0.37914 0.38192 0.38745 0.39377 0.40066 0.40460 0.40676 0.40999 0.41409 0.41722 0.42135 0.42891 0.43112 0.43577 0.44071 0.45126 0.45622 0.45811 0.46218 0.46835 0.47614 0.48708 0.49991 0.50705 0.50949 0.51466 0.52701 0.53249 0.54165 0.54740 0.56293 0.56754 0.57767 0.58324 0.60065 0.61009 0.61716 0.62335 0.62866 0.63461 0.64062 0.64888 0.66487 0.68196 0.68696 0.70796 0.72248 0.72781 0.75110 0.76176 0.77658 0.79464 0.80592 0.82605 0.83304 0.84925 0.85557 0.88822 0.89464 0.91629 0.91792 0.92111 0.92442 0.93795 0.95405 0.95937 0.96700 0.97161 0.98042 0.98770 1.00611 1.02081 1.03114 1.03702 1.04368 1.06189 1.07875 1.09139 1.10903 1.11719 1.12131 1.13750 1.14641 1.15399 1.16466 1.17153 1.18573 1.19078 1.21582 1.21683 1.22998 1.23679 1.24586 1.27879 1.29288 1.30853 1.31499 1.33417 1.40231 1.41369 1.46208 1.48280 1.49211 1.50350 1.53164 1.60463 22.32472 22.34188 22.50193 22.52226 22.53973 22.55907 22.57949 22.58377 22.59695 22.60347 22.62987 22.65529 22.66284 22.68009 22.68823 22.69032 22.69673 22.70477 22.71576 22.75429 22.78278 22.80279 31.50106 31.56396 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 N 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 -0.061607 -0.409627 -0.001356 -0.444651 -0.436582 -0.373290 -0.394017 -0.608155 -0.343500 0.429010 -0.579897 0.102465 -0.454171 0.223748 0.500469 -0.414906 -0.357424 -0.261930 -0.414653 -0.413060 -0.219247 -0.229079 -0.228851 -0.244480 0.213963 0.213268 0.193488 0.203517 0.190257 0.204542 0.173217 0.170409 0.211504 0.206577 0.209174 0.192043 0.218736 0.211818 0.221072 0.268721 0.302251 0.230920 0.225258 0.218642 0.231508 0.232973 0.220044 0.222392 0.222388 0.226108 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 N N C C C C C C C C C C C C C C C C C C C C C C -0.061607 -0.107377 0.212608 -0.037895 -0.042808 0.004469 -0.012105 -0.192403 0.067279 0.429010 -0.147007 0.102465 -0.185450 0.223748 0.500469 -0.183986 -0.132167 -0.043288 -0.183144 -0.180087 0.000797 -0.006687 -0.006463 -0.018372 0.00000 -4.03105108e-01 4.67976157e-02 -5.78118139e-01 3.06583133e+02 -2.79023462e+01 2.23854360e+02 1.38284599e+01 1.11771343e+01 2.06435930e+02 -8.8353 -4.7476 -4.4335 -0.0006 0.0002 0.0009 10.6501 14.9345 20.7171 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.1983 14.7483 20.6409 31.5894 41.4073 50.1080 70.2067 98.5872 132.3887 169.5598 197.1169 218.7218 226.1996 242.3296 254.1733 269.7558 319.3372 328.5732 360.3788 377.7141 404.1518 422.3922 425.5217 444.7424 463.4667 469.5490 498.4315 510.6447 534.6595 563.7795 576.0809 580.8876 613.8956 617.8174 637.7324 705.2695 730.6990 745.1371 747.4436 750.1086 762.6774 767.8984 789.8553 793.6044 806.8854 818.2228 833.7865 849.2264 853.8924 865.6335 896.0085 916.6517 929.3139 943.6170 968.5068 970.9422 975.5154 977.9893 989.9520 992.2286 1010.1796 1010.9062 1022.1590 1026.3528 1045.8207 1048.5275 1074.7876 1085.7970 1091.1625 1101.0082 1115.9296 1118.3601 1133.0404 1137.2613 1157.4854 1166.3805 1171.1296 1185.2722 1186.1950 1198.1138 1216.4265 1235.4092 1244.0268 1250.0223 1264.1547 1267.7927 1280.6413 1285.2229 1291.9328 1298.3545 1313.5757 1324.5671 1326.0244 1332.7960 1345.0792 1349.9866 1351.8335 1365.5519 1382.1666 1389.8242 1390.0957 1420.3470 1439.4231 1448.0155 1457.8442 1459.3297 1461.7725 1465.3056 1470.4206 1476.2082 1481.5310 1483.5247 1486.2091 1563.1079 1585.9943 1592.2081 1614.1637 1630.9845 2815.2030 2823.6271 2850.6040 2950.8910 2957.3768 2971.6641 2977.6492 2995.8784 3015.3666 3016.0603 3021.9497 3033.5532 3034.7206 3046.0988 3060.7749 3113.0364 3113.8470 3121.1113 3128.6115 3129.8522 3141.3599 3142.6632 3160.3261 3160.8260 3218.0525 3614.1987 4.5114 4.0890 4.3157 3.6360 3.9324 3.8092 4.1416 3.4708 3.8830 4.0438 4.2931 3.9933 2.7738 1.9533 2.5756 2.8268 3.3206 3.1038 2.1379 3.3898 2.8261 2.8346 1.9532 3.6668 3.5654 2.9140 1.2728 3.0018 5.1983 3.7796 3.1123 4.4756 2.8568 6.3397 2.8073 1.7693 4.2757 2.6687 1.3406 4.1697 2.6319 3.3572 1.2936 1.5140 1.5213 2.5552 2.5365 1.5136 1.2462 4.9955 1.8688 1.4863 1.3836 1.6224 1.2979 2.1864 1.3890 1.6334 6.2918 1.3162 2.1632 2.1384 2.3187 2.1906 2.7009 3.2682 2.2161 1.7094 1.7479 1.8326 1.7403 2.4934 1.6557 1.7525 1.4042 1.1241 1.0537 1.4128 1.1306 1.3894 2.3395 2.2335 1.4966 1.4780 1.2805 1.2750 1.2943 1.5075 1.6598 1.4250 1.3514 1.5007 1.2658 1.3202 1.5466 1.6942 1.6023 1.4109 7.5070 1.9339 2.5832 2.3549 2.1802 1.0906 1.1387 3.6931 1.0879 1.0953 1.0861 1.1230 3.0342 2.1960 1.1063 6.2647 6.1901 6.0512 6.1728 6.8938 1.0716 1.0705 1.0699 1.0802 1.0615 1.0593 1.0617 1.0608 1.0999 1.0872 1.0864 1.0903 1.0987 1.1010 1.1026 1.0862 1.0873 1.0846 1.0889 1.0909 1.0959 1.0952 1.1015 1.1001 1.0982 1.0808 0.0003 0.0005 0.0011 0.0021 0.0040 0.0056 0.0120 0.0199 0.0401 0.0685 0.0983 0.1126 0.0836 0.0676 0.0980 0.1212 0.1995 0.1974 0.1636 0.2849 0.2720 0.2980 0.2084 0.4273 0.4512 0.3785 0.1863 0.4612 0.8755 0.7078 0.6085 0.8898 0.6343 1.4257 0.6727 0.5185 1.3450 0.8730 0.4413 1.3823 0.9020 1.1664 0.4755 0.5618 0.5836 1.0079 1.0389 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