Gaussian 09 GINC-KIMIK2073 CBGUSER 000153592 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 322.2548999999998 0 1 AuxInfo=1/0/N:20,26,9,7,8,25,23,19,21,5,6,22,16,15,24,13,17,12,11,18,14,10,4,3,2,1/E:(4,5)(10,11)/CRV:6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.2/rA:49ONNN2CCCCCC3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s5;s6;s7s8;s2s4;s10;;s11;s3s12;s13s14;s11s12;s12;s3s17;s13;s15;s4s19;s17;s18;s1s22;s23s24;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s16;s3;s19;s20;s20;s20;s21;s22;s23;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6801.inp" -scrdir="/scratch/" chk=000153592.chk nprocshared=4 mem=3GB #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 000153592 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 16 14 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 15.9949146 14.0030740 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 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 11 11 12 12 12 13 13 14 15 16 17 17 18 19 19 20 20 20 21 22 22 23 23 24 25 26 26 26 24 26 5 6 10 14 18 38 10 21 7 27 28 8 29 30 9 31 32 9 33 34 35 36 11 13 16 14 16 17 15 19 15 20 37 18 22 23 21 39 40 41 42 43 24 44 25 45 25 46 47 48 49 1.3628 1.4259 1.4674 1.4698 1.4003 1.3752 1.3748 1.0101 1.352 1.3491 1.528 1.0969 1.097 1.5272 1.097 1.0971 1.5237 1.0975 1.0957 1.5239 1.0957 1.0973 1.0966 1.0956 1.396 1.4088 1.4084 1.3928 1.4106 1.4312 1.4057 1.3994 1.4006 1.4971 1.0862 1.3948 1.4108 1.3996 1.3864 1.0848 1.0954 1.0953 1.0933 1.0851 1.3995 1.0833 1.3975 1.0849 1.3928 1.0875 1.095 1.0954 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 24 5 5 6 14 14 18 10 2 2 2 7 7 27 2 2 2 8 8 29 5 5 5 9 9 31 6 6 6 9 9 33 7 7 7 8 8 35 2 2 4 10 10 13 14 14 16 11 11 15 3 3 12 13 13 14 11 11 12 12 12 18 3 3 17 13 13 21 15 15 15 40 40 41 4 4 19 17 17 24 18 18 25 1 1 22 23 23 24 1 1 1 47 47 48 1 2 2 2 3 3 3 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 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 26 6 10 10 18 38 38 21 7 27 28 27 28 28 8 29 30 29 30 30 9 31 32 31 32 32 9 33 34 33 34 34 8 35 36 35 36 36 4 11 11 13 16 16 16 17 17 15 19 19 12 15 15 14 20 20 12 37 37 18 22 22 17 23 23 21 39 39 40 41 42 41 42 42 19 43 43 24 44 44 25 45 45 22 25 25 24 46 46 47 48 49 48 49 49 117.0116 116.375 119.4377 117.4258 110.8222 125.2397 123.938 116.3201 110.5834 110.2965 109.5706 108.6578 110.1611 107.516 110.5591 109.3352 110.8922 110.1851 108.5704 107.2405 111.6334 109.2857 109.7104 109.1483 109.9102 107.0383 111.4357 109.705 109.4637 109.8551 109.234 107.0432 110.1843 109.8047 109.8803 109.8194 109.8762 107.2271 116.2058 119.1777 124.6165 117.4355 122.0606 120.5038 118.5577 107.4112 134.0311 120.0529 118.8407 121.1064 107.2332 129.9059 122.8609 118.2865 121.5575 120.156 119.7382 121.9251 118.3357 107.3509 134.0901 118.559 107.1824 130.0543 122.7633 118.657 122.9798 118.3632 110.4 110.3998 113.08 109.3308 106.7325 106.7346 124.1303 115.1588 120.7109 119.3501 116.7383 123.9116 117.6115 121.4368 120.9517 119.5542 119.7138 120.732 120.9842 119.0752 119.9406 107.1412 111.6129 111.6141 106.8826 106.8865 112.3304 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 26 26 24 24 24 6 6 6 10 10 10 5 5 5 10 10 10 5 5 6 6 18 18 38 38 14 14 38 38 21 21 10 10 2 2 2 27 27 27 28 28 28 2 2 2 29 29 29 30 30 30 5 5 5 31 31 31 32 32 32 6 6 6 33 33 33 34 34 34 2 2 4 4 10 10 16 16 10 10 13 13 16 16 17 17 14 14 17 17 14 14 16 16 11 11 19 19 11 11 15 15 3 3 12 12 13 13 13 14 14 14 12 12 22 22 12 12 18 18 3 3 17 17 13 13 39 39 17 17 44 44 18 18 45 45 1 1 22 22 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 24 24 24 26 26 26 5 5 5 5 5 5 6 6 6 6 6 6 10 10 10 10 14 14 14 14 18 18 18 18 10 10 21 21 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 13 13 13 13 16 16 16 16 14 14 14 14 16 16 16 16 17 17 17 17 15 15 15 15 19 19 19 19 15 15 15 15 20 20 20 20 20 20 18 18 18 18 22 22 22 22 23 23 23 23 21 21 21 21 24 24 24 24 25 25 25 25 25 25 25 25 22 25 47 48 49 7 27 28 7 27 28 8 29 30 8 29 30 4 11 4 11 12 15 12 15 17 23 17 23 2 11 19 43 9 31 32 9 31 32 9 31 32 9 33 34 9 33 34 9 33 34 8 35 36 8 35 36 8 35 36 7 35 36 7 35 36 7 35 36 13 16 13 16 15 19 15 19 12 37 12 37 3 15 3 15 11 37 11 37 18 22 18 22 14 20 14 20 21 39 21 39 13 20 13 20 40 41 42 40 41 42 3 23 3 23 24 44 24 44 25 45 25 45 4 43 4 43 1 25 1 25 24 46 24 46 23 46 23 46 -0.0503 -179.9973 -179.9788 63.3359 -63.2882 -52.7859 -173.0009 68.8315 156.736 36.521 -81.6466 53.0672 -68.4098 173.5469 -155.8454 82.6776 -35.3658 60.0213 -119.9986 -90.153 89.8271 0.005 -179.9913 -179.9999 0.0038 -0.0052 -179.9952 179.9996 0.0096 179.9859 0.007 -0.0161 179.9947 52.7695 -68.0693 174.8586 173.9605 53.1217 -63.9504 -68.4989 170.6622 53.5902 -53.1951 -175.0785 67.743 67.7783 -54.1051 -171.2837 -175.0516 63.0649 -54.1136 -55.3281 65.7587 -176.5346 65.5908 -173.3224 -55.6157 -177.3022 -56.2154 61.4914 55.5179 -65.5601 176.7268 177.3144 56.2364 -61.4767 -65.5543 173.3677 55.6546 -179.9722 0.015 0.0061 179.9933 179.989 -0.0108 0.0016 -179.9982 -179.9815 0.3857 0.0052 -179.6275 179.9946 -0.0088 -0.0027 179.9939 -0.0018 179.6441 179.9947 -0.3595 -0.0004 179.9921 -179.9972 -0.0046 -0.0116 -179.9489 179.9882 0.0509 0.0028 -179.9951 -179.997 0.0051 -179.9888 -0.0506 0.0155 179.9536 -60.5097 60.4951 179.994 119.5542 -119.441 0.0579 0.0034 179.9942 -179.9905 0.0004 -179.9934 0.0194 -0.0016 -179.9887 179.9882 -0.0074 -0.0004 -179.996 0.0115 -179.9999 -179.9906 -0.0019 -179.9436 0.0028 0.0426 179.989 0.0016 179.9839 179.9973 -0.0205 179.9434 -0.0387 -0.0029 -179.985 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 294 294 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 49 49 49 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= 20503 NPrTT= 104811 LenC2= 17426 LenP2D= 53815. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 1.50D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 294 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00080 0.00333 0.00597 0.00675 0.01105 0.01215 0.01349 0.01540 0.01861 0.01943 0.01947 0.01984 0.01996 0.02013 0.02022 0.02044 0.02048 0.02067 0.02073 0.02084 0.02100 0.02108 0.02138 0.02138 0.02143 0.02157 0.02179 0.02184 0.02293 0.02311 0.02339 0.02852 0.03156 0.03830 0.04114 0.04422 0.04550 0.04935 0.05056 0.05666 0.05923 0.06248 0.06805 0.06991 0.07167 0.07944 0.08019 0.08187 0.08296 0.09054 0.09171 0.09254 0.10052 0.10683 0.12006 0.12523 0.15487 0.15694 0.15974 0.15990 0.15996 0.16000 0.16000 0.16001 0.16002 0.16009 0.16018 0.16042 0.16062 0.16213 0.16473 0.20698 0.21809 0.22256 0.22443 0.23168 0.23646 0.23892 0.24190 0.24625 0.24700 0.24890 0.24979 0.25002 0.25133 0.25890 0.28266 0.28676 0.29183 0.29530 0.30350 0.32151 0.32820 0.33688 0.33943 0.33971 0.33995 0.34052 0.34081 0.34105 0.34152 0.34163 0.34167 0.34193 0.34197 0.34202 0.34212 0.34382 0.34492 0.34732 0.35125 0.35287 0.35400 0.35419 0.35446 0.35791 0.36535 0.37422 0.38394 0.39614 0.40605 0.41522 0.41987 0.42769 0.43518 0.44316 0.44521 0.44974 0.45134 0.45383 0.45804 0.45957 0.46341 0.46660 0.47222 0.49042 0.49535 0.49669 0.52904 0.54182 0.55701 RFO step: Lambda=-8.09708576D-09. 1 2 0.00030801 0.00000006 0.00000005 0.00000003 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 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 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 2.66454 2.76260 2.80414 2.81532 2.66601 2.65588 2.66439 1.92038 2.56070 2.60572 2.91890 2.08036 2.10486 2.91295 2.10957 2.07908 2.92434 2.09321 2.09237 2.92287 2.09231 2.09457 2.09742 2.09086 2.76246 2.75508 2.69337 2.74418 2.64234 2.75945 2.71868 2.71936 2.65082 2.86774 2.06728 2.70617 2.67630 2.66592 2.63310 2.06576 2.09178 2.08984 2.08592 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-0.00080 -3.14130 -3.12254 0.02015 3.07790 -0.10045 -0.05545 3.12424 0.97221 -1.13931 3.10498 3.06818 0.95666 -1.08223 -1.15088 3.02079 0.98189 -0.98679 -3.11199 1.11878 1.09744 -1.02775 -3.08017 -3.12807 1.02992 -1.02250 -0.93275 1.15813 -3.07635 1.17061 -3.02169 -0.97299 -3.05064 -0.95976 1.08894 0.92963 -1.16379 3.07235 3.04273 0.94930 -1.09773 -1.17034 3.01942 0.97238 -2.99474 0.19649 0.18478 -2.90717 3.08720 -0.11463 -0.10269 2.97867 -3.10880 0.07440 0.08349 -3.01649 3.13253 -0.05161 -0.01063 3.08842 -0.00911 3.09030 3.13454 -0.04924 0.01007 -3.13903 -3.13339 0.00070 0.04351 -3.12729 -3.03507 0.07731 -0.02552 -3.12292 3.05520 -0.04220 3.12207 0.00998 0.03289 -3.07921 -1.11653 0.97117 3.06744 1.99435 -2.20114 -0.10487 -0.00585 3.13475 -3.14109 -0.00048 -3.13499 0.00923 -0.00170 -3.14067 -3.14115 -0.00001 0.00167 -3.14039 0.11880 -3.06300 -3.06646 0.03492 -3.13804 0.00270 0.00089 -3.14155 -0.00067 3.14022 3.14138 -0.00092 3.13928 -0.00163 -0.00155 3.14073 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000004 0.001681 0.000308 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.267310e-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 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 11 11 12 12 12 13 13 14 15 16 17 17 18 19 19 20 20 20 21 22 22 23 23 24 25 26 26 26 24 26 5 6 10 14 18 38 10 21 7 27 28 8 29 30 9 31 32 9 33 34 35 36 11 13 16 14 16 17 15 19 15 20 37 18 22 23 21 39 40 41 42 43 24 44 25 45 25 46 47 48 49 1.41 1.4619 1.4839 1.4898 1.4108 1.4054 1.4099 1.0162 1.3551 1.3789 1.5446 1.1009 1.1138 1.5415 1.1163 1.1002 1.5475 1.1077 1.1072 1.5467 1.1072 1.1084 1.1099 1.1064 1.4618 1.4579 1.4253 1.4522 1.3983 1.4602 1.4387 1.439 1.4028 1.5175 1.094 1.432 1.4162 1.4107 1.3934 1.0932 1.1069 1.1059 1.1038 1.0961 1.4136 1.0939 1.4076 1.0951 1.4252 1.0941 1.1001 1.1083 1.1083 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 24 5 5 6 14 14 18 10 2 2 2 7 7 27 2 2 2 8 8 29 5 5 5 9 9 31 6 6 6 9 9 33 7 7 7 8 8 35 2 2 4 10 10 13 14 14 16 11 11 15 3 3 12 13 13 14 11 11 12 12 12 18 3 3 17 13 13 21 15 15 15 40 40 41 4 4 19 17 17 24 18 18 25 1 1 22 23 23 24 1 1 1 47 47 48 1 2 2 2 3 3 3 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 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 26 6 10 10 18 38 38 21 7 27 28 27 28 28 8 29 30 29 30 30 9 31 32 31 32 32 9 33 34 33 34 34 8 35 36 35 36 36 4 11 11 13 16 16 16 17 17 15 19 19 12 15 15 14 20 20 12 37 37 18 22 22 17 23 23 21 39 39 40 41 42 41 42 42 19 43 43 24 44 44 25 45 45 22 25 25 24 46 46 47 48 49 48 49 49 117.1265 112.087 118.0444 119.8075 109.7172 125.3741 124.8983 118.1364 109.7834 108.3031 110.2706 111.6042 110.1839 106.637 110.7786 108.6947 109.9167 108.7821 111.402 107.1535 111.5908 108.7613 108.9579 109.5629 110.4292 107.4318 110.2238 109.3953 109.2106 110.5575 109.7461 107.6576 110.5053 109.1806 110.5484 108.9398 110.6331 106.9428 117.0908 120.3539 122.5217 117.6434 122.4495 119.8463 119.6784 107.0493 133.2723 120.8271 117.2682 121.8113 107.7043 129.3449 122.8971 116.9012 121.0843 121.9925 119.5814 119.5181 120.8567 106.8919 132.9443 120.1625 108.6336 129.8691 121.4973 119.4738 120.8285 119.6496 111.4811 111.4606 112.3214 107.0985 107.1506 107.0332 124.0633 115.039 120.8615 118.2145 120.2124 121.5729 118.0056 121.803 120.1914 124.5028 114.3746 121.1226 120.9973 121.0737 117.929 105.2824 111.3917 111.4188 109.6358 109.6161 109.4118 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 26 26 24 24 24 6 6 6 10 10 10 5 5 5 10 10 10 5 5 6 6 18 18 38 38 14 14 38 38 21 21 10 10 2 2 2 27 27 27 28 28 28 2 2 2 29 29 29 30 30 30 5 5 5 31 31 31 32 32 32 6 6 6 33 33 33 34 34 34 2 2 4 4 10 10 16 16 10 10 13 13 16 16 17 17 14 14 17 17 14 14 16 16 11 11 19 19 11 11 15 15 3 3 12 12 13 13 13 14 14 14 12 12 22 22 12 12 18 18 3 3 17 17 13 13 39 39 17 17 44 44 18 18 45 45 1 1 22 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 24 24 26 26 26 5 5 5 5 5 5 6 6 6 6 6 6 10 10 10 10 14 14 14 14 18 18 18 18 10 10 21 21 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 13 13 13 13 16 16 16 16 14 14 14 14 16 16 16 16 17 17 17 17 15 15 15 15 19 19 19 19 15 15 15 15 20 20 20 20 20 20 18 18 18 18 22 22 22 22 23 23 23 23 21 21 21 21 24 24 24 24 25 25 25 25 25 25 25 22 25 47 48 49 7 27 28 7 27 28 8 29 30 8 29 30 4 11 4 11 12 15 12 15 17 23 17 23 2 11 19 43 9 31 32 9 31 32 9 31 32 9 33 34 9 33 34 9 33 34 8 35 36 8 35 36 8 35 36 7 35 36 7 35 36 7 35 36 13 16 13 16 15 19 15 19 12 37 12 37 3 15 3 15 11 37 11 37 18 22 18 22 14 20 14 20 21 39 21 39 13 20 13 20 40 41 42 40 41 42 3 23 3 23 24 44 24 44 25 45 25 45 4 43 4 43 1 25 1 25 24 46 24 46 23 46 23 0.3549 -179.6012 179.5932 60.8315 -61.6544 -59.2918 178.6273 62.291 155.2218 33.1409 -83.1954 60.4676 -59.0007 -175.9866 -154.7245 85.8071 -31.1788 16.0676 -161.8751 -126.6983 55.359 0.4114 -176.9418 179.2832 1.9299 -0.0436 -179.9808 -178.922 1.1409 176.3518 -5.7537 -3.1745 179.0033 55.7116 -65.2684 177.9104 175.8043 54.8243 -61.9968 -65.9232 173.0968 56.2757 -56.5359 -178.3007 64.1046 62.88 -58.8848 -176.4796 -179.223 59.0122 -58.5826 -53.4412 66.36 -176.2592 67.0705 -173.1283 -55.7475 -174.7898 -54.9886 62.3922 53.2576 -66.6885 176.0261 174.3308 54.3847 -62.9007 -67.0611 172.9929 55.7075 -171.5898 11.2541 10.5825 -166.5736 176.8874 -6.5643 -5.8794 170.6689 -178.1223 4.2636 4.7823 -172.8318 179.4817 -2.9559 -0.6106 176.9518 -0.5232 177.0583 179.5981 -2.8205 0.5799 -179.8542 -179.5303 0.0356 2.4886 -179.1851 -173.9008 4.4256 -1.4619 -178.93 175.0501 -2.4181 178.883 0.573 1.8862 -176.4237 -63.9471 55.6702 175.779 114.2931 -126.0897 -5.9809 -0.3385 179.6049 -179.9709 -0.0275 -179.6171 0.5322 -0.0976 -179.9483 -179.9747 -0.0017 0.0952 -179.9318 6.8029 -175.4957 -175.6988 2.0026 -179.798 0.1552 0.0505 -179.9962 -0.0378 179.9216 179.9888 -0.0519 179.8687 -0.0919 -0.089 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 322.2548999999998 AuxInfo=1/0/N:20,26,9,7,8,25,23,19,21,5,6,22,16,15,24,13,17,12,11,18,14,10,4,3,2,1/E:(4,5)(10,11)/CRV:6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.2/rA:49ONNN2CCCCCC3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s5;s6;s7s8;s2s4;s10;;s11;s3s12;s13s14;s11s12;s12;s3s17;s13;s15;s4s19;s17;s18;s1s22;s23s24;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s16;s3;s19;s20;s20;s20;s21;s22;s23;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.841057 0.000000 5.480777 6.309873 0.000000 9.401135 2.336859 6.411200 0.000000 8.528035 1.467438 7.347013 2.990992 0.000000 7.921276 1.469789 6.881612 3.214653 2.495991 0.000000 8.114961 2.462707 7.970874 4.459535 1.528038 2.926534 0.000000 7.468135 2.463546 7.537901 4.612425 2.928962 1.527177 2.499268 0.000000 8.248952 2.885896 8.506330 5.002271 2.524518 2.521052 1.523682 1.523933 0.000000 8.073269 1.400291 5.527901 1.352034 2.476692 2.452967 3.740358 3.723025 4.284986 0.000000 7.128853 2.411604 4.132176 2.433402 3.539549 3.283898 4.570791 4.372069 5.140121 1.396046 0.000000 4.992356 4.236595 2.228394 4.871411 5.278433 4.793513 5.794271 5.350243 6.281602 3.730373 2.438070 0.000000 7.808682 3.681951 3.735324 2.816596 4.716687 4.519989 5.884514 5.724404 6.501473 2.397112 1.408831 2.823240 0.000000 5.927505 5.031862 1.375153 5.037032 6.095014 5.677216 6.845597 6.470759 7.404783 4.170267 2.774989 1.392782 2.409053 0.000000 7.291754 4.848859 2.514704 4.222309 5.898945 5.601579 6.919719 6.663360 7.534525 3.691419 2.438120 2.453215 1.405718 1.400555 0.000000 5.731723 2.826474 3.554946 3.714448 3.911665 3.468520 4.508617 4.124710 4.997264 2.453562 1.408414 1.410552 2.445975 2.409941 2.827720 0.000000 3.669861 5.347874 2.229038 6.258763 6.306178 5.756201 6.547476 6.012960 6.954731 5.056493 3.834728 1.431154 4.225802 2.276166 3.622611 2.616119 0.000000 4.126303 6.495149 1.374795 7.057550 7.483708 6.951141 7.848299 7.335596 8.304051 5.986323 4.644023 2.276929 4.630793 2.263885 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AuxInfo=1/0/N:20,26,9,7,8,25,23,19,21,5,6,22,16,15,24,13,17,12,11,18,14,10,4,3,2,1/E:(4,5)(10,11)/CRV:6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.2/rA:49ONNN2CCCCCC3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s5;s6;s7s8;s2s4;s10;;s11;s3s12;s13s14;s11s12;s12;s3s17;s13;s15;s4s19;s17;s18;s1s22;s23s24;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s16;s3;s19;s20;s20;s20;s21;s22;s23;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.076585 0.000000 5.604676 6.478087 0.000000 9.560012 2.359604 6.510317 0.000000 9.275002 1.483884 7.898495 2.750039 0.000000 7.576120 1.489801 6.553094 3.557347 2.466560 0.000000 9.079751 2.477761 8.656246 4.242198 1.544617 2.925370 0.000000 7.272582 2.494995 7.404068 4.825926 2.957379 1.541464 2.542429 0.000000 8.585724 2.932815 8.729004 5.079909 2.557286 2.533145 1.547494 1.546715 0.000000 8.257668 1.410793 5.665597 1.355063 2.482085 2.509861 3.752061 3.776583 4.342410 0.000000 7.261489 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4.195543 8.521542 8.572847 6.878455 8.597789 6.847451 8.229447 7.260627 6.135413 3.852220 6.689989 4.696621 6.081260 4.762875 2.428344 2.804082 8.120126 7.147736 8.863470 1.413570 2.465528 0.000000 2.382894 8.181158 3.776055 9.136060 9.547605 7.852296 9.732405 8.014831 9.431969 7.956624 6.679771 4.250813 6.945720 4.672706 6.065880 5.428605 2.819938 2.415826 8.356233 6.874560 9.278109 2.472279 1.407559 1.425244 0.000000 1.461906 7.603161 6.439134 9.353404 8.657527 7.038802 8.246470 6.465308 7.662881 8.022824 7.246161 5.431483 8.169638 6.620890 7.905788 5.828005 4.294890 5.121204 9.549209 9.166823 10.005355 2.880521 4.912638 2.450517 3.722545 0.000000 9.754040 2.107102 8.038659 2.459135 1.100881 3.405010 2.202262 3.952621 3.521810 2.584170 3.929227 6.013005 4.908939 6.688736 6.265343 4.653329 7.193155 8.314341 4.797088 7.423839 3.730166 7.595109 9.616599 8.992946 9.903315 9.198281 0.000000 10.069141 2.141919 8.492154 2.936643 1.113845 2.749690 2.194022 3.382547 2.859701 2.958087 4.361143 6.439449 5.385996 7.144457 6.742422 5.063171 7.599219 8.744553 5.305100 7.914836 4.255354 7.954103 10.036678 9.348015 10.291126 9.463029 1.776157 0.000000 8.496564 2.128815 7.252557 3.725487 2.701463 1.116334 3.294542 2.174949 2.785134 2.987360 3.773355 5.241393 4.913984 6.061149 5.971029 4.049630 6.209325 7.344720 5.343328 7.257407 4.845229 6.481792 8.534991 7.794966 8.717985 7.970518 3.691558 2.508200 0.000000 6.840262 2.132290 5.628801 3.842165 3.415684 1.100199 3.940713 2.196420 3.502480 2.643015 2.716439 3.567333 3.961250 4.535121 4.741457 2.504105 4.438536 5.598823 4.828895 6.151214 4.756959 4.732703 6.763759 6.052376 6.940891 6.461583 4.224563 3.727746 1.783566 0.000000 8.515472 2.756682 8.358138 4.516257 2.171026 3.357018 1.107677 2.839457 2.183943 3.905085 4.818081 6.096660 6.152510 7.198191 7.257433 4.802720 6.869220 8.208036 6.548729 8.645825 5.808040 6.792344 9.309055 8.078532 9.236241 7.664475 2.495878 3.097119 4.003948 4.205201 0.000000 10.109425 3.429318 9.708750 4.841840 2.173255 3.917892 1.107233 3.506962 2.194733 4.601197 5.824987 7.466392 7.066192 8.459565 8.325717 6.096177 8.362274 9.676632 7.188669 9.633774 6.189270 8.357624 10.835698 9.668534 10.816829 9.221616 2.544066 2.492347 4.091534 4.974561 1.785422 0.000000 7.184138 3.446917 7.730376 5.696878 3.949550 2.176134 3.507796 1.107204 2.195661 4.630794 5.044340 5.585036 6.407618 6.798947 7.190085 4.585365 6.031135 7.353793 7.202197 8.639434 6.875653 5.736777 8.276517 6.868939 8.048995 6.340194 4.990629 4.187288 2.492665 2.525346 3.862074 4.356384 0.000000 6.420890 2.773085 6.967808 5.098245 3.383702 2.174635 2.842221 1.108400 2.186159 3.929282 4.241327 4.690823 5.691652 6.014248 6.465708 3.619847 5.143158 6.552029 6.560365 7.971995 6.269558 4.827044 7.512001 6.052901 7.282036 5.568455 4.199325 4.075860 3.090918 2.520372 2.691372 3.862685 1.788562 0.000000 9.407851 3.368991 9.319960 5.282106 2.847329 2.818726 2.180651 2.176837 1.109907 4.709901 5.738597 7.096554 7.049743 8.157527 8.179759 5.814502 7.868223 9.187411 7.401939 9.544690 6.624350 7.771939 10.274463 9.023432 10.186086 8.514093 3.861930 2.700697 2.610877 3.820495 3.094054 2.492209 2.485915 3.093449 0.000000 8.620254 3.927121 9.405552 6.105074 3.518096 3.500127 2.195654 2.196046 1.106435 5.333323 6.161884 7.110242 7.588431 8.355757 8.599771 5.907310 7.647044 9.053615 8.132421 10.057016 7.459358 7.284243 10.013837 8.439632 9.725485 7.551636 4.368755 3.874199 3.809365 4.359346 2.503315 2.558684 2.564448 2.506862 1.780965 0.000000 5.540568 2.633418 4.480191 4.093169 3.963617 2.670825 4.321537 3.139166 4.340313 2.764178 2.182783 2.172779 3.482716 3.466100 3.999507 1.093957 2.963302 4.274223 4.642919 5.515732 4.824030 3.253843 5.443570 4.665238 5.584412 5.261916 4.382015 4.752348 3.718662 2.189028 4.012097 5.412927 3.765202 2.599136 5.092553 4.964768 0.000000 6.328521 7.329310 1.016221 7.129960 8.732866 7.444175 9.567551 8.364333 9.677438 6.412087 4.960884 3.289931 4.288397 2.159070 2.894601 4.552419 3.285537 2.158727 5.380338 2.936090 6.663743 4.564749 2.906446 4.938940 4.273384 7.279723 8.821383 9.285413 8.083820 6.517192 9.287534 10.604115 8.684657 7.962076 10.235652 10.383089 5.458036 0.000000 10.054840 5.295614 5.264764 3.420045 6.110875 6.139153 7.528726 7.551010 8.213602 3.890356 3.479500 4.958625 2.208634 4.156169 2.772523 4.687103 6.317904 6.438157 1.093152 2.637198 2.154874 7.590785 7.775263 8.741930 8.820781 10.343985 5.782370 6.293101 6.346761 5.834255 7.612407 8.220651 8.249816 7.634320 8.455791 9.222349 5.622886 5.406533 0.000000 9.145625 6.666014 3.806204 5.339462 7.737593 7.360810 8.954996 8.616811 9.536895 5.328021 4.300057 4.513103 2.927463 3.254638 2.181396 4.921823 5.506866 5.135667 2.997001 1.106921 4.315262 6.890889 6.272567 7.760727 7.496038 9.741301 7.457450 8.149291 7.812815 6.787283 8.801121 9.786370 9.246826 8.434544 9.968020 10.436474 5.979464 3.605727 2.454138 0.000000 9.311999 6.538546 3.919694 5.274952 7.685546 6.963689 8.976938 8.345132 9.348368 5.236968 4.255068 4.590503 2.872087 3.319833 2.180359 4.953924 5.631707 5.276093 2.944368 1.105897 4.285673 7.028100 6.433274 7.920142 7.664959 9.897758 7.598603 7.901061 7.215886 6.298437 9.014853 9.832671 8.821945 8.346060 9.617868 10.314344 6.036463 3.721917 2.412277 1.779919 0.000000 8.295035 7.182687 2.692638 6.294816 8.452195 7.549693 9.569293 8.752428 9.891118 5.977472 4.707050 4.138715 3.500011 2.687729 2.189468 4.949626 4.812768 4.099685 4.073719 1.103821 5.464357 6.219779 5.075191 6.885296 6.403270 9.074119 8.380946 8.855255 8.008898 6.761424 9.426271 10.507326 9.201874 8.543066 10.318256 10.751983 6.024513 2.194866 3.726492 1.778848 1.776678 0.000000 11.108429 4.452265 7.172808 2.093375 4.670935 5.574948 6.173798 6.905612 7.107899 3.308566 3.887686 6.133362 3.449683 5.854381 4.675272 5.297534 7.587449 8.104066 2.170233 5.034022 1.096129 8.622998 9.506362 9.943181 10.332930 11.079316 4.131960 4.654577 5.594411 5.731905 6.434582 6.598649 7.736544 7.177835 7.211048 8.135242 5.882658 7.542283 2.496661 4.824593 4.826272 6.137843 0.000000 2.794509 5.286302 4.490310 6.840473 6.498902 4.890055 6.422097 4.727529 6.059079 5.519201 4.667254 2.964146 5.607944 4.298338 5.471358 3.246504 2.182112 3.461722 6.975226 6.835766 7.434936 1.093929 3.974682 2.194115 3.470772 2.582433 6.980970 7.300779 5.881396 4.222781 5.919581 7.487772 4.869819 3.877982 6.895401 6.280301 2.768560 5.463392 7.796288 7.404872 7.529328 6.918820 8.514628 0.000000 4.557862 8.833909 2.895637 9.259377 10.263381 8.668151 10.744088 9.176006 10.603079 8.270992 6.843373 4.516167 6.643043 4.224191 5.432623 5.901643 3.480780 2.194931 7.927561 5.778313 9.078553 3.975793 1.095088 3.456817 2.175029 5.868149 10.498923 10.931580 9.436256 7.685820 10.320896 11.831356 9.297316 8.569359 11.277993 11.074717 6.426521 2.858495 8.130062 6.385957 6.547960 5.033696 10.052452 5.069718 0.000000 2.539551 9.238677 4.714817 10.229547 10.591243 8.866612 10.714883 8.951415 10.365205 9.045581 7.773839 5.344266 8.019950 5.712382 7.093297 6.516278 3.913201 3.421330 9.422986 7.812867 10.364686 3.443584 2.183567 2.165429 1.094092 3.998666 10.958826 11.340273 9.724681 7.957451 10.195239 11.792437 8.925186 8.198642 11.125809 10.596443 6.633167 5.075860 9.854541 8.422012 8.599798 7.255650 11.415378 4.350876 2.522990 0.000000 2.048189 8.580570 7.450210 10.399512 9.569841 7.973037 9.045526 7.275484 8.397251 9.067747 8.331422 6.528275 9.269162 7.697431 8.995467 6.917058 5.362030 6.098243 10.646137 10.237285 11.083346 3.954954 5.731095 3.331522 4.430750 1.100066 10.129080 10.371419 8.879458 7.440032 8.447411 9.974675 7.076048 6.386133 9.241198 8.170373 6.314589 8.252091 11.443202 10.808878 10.973319 10.109210 12.153494 3.675543 6.605764 4.464528 0.000000 2.132440 7.132673 6.411202 8.865135 8.103319 6.748678 7.643558 6.137190 7.220111 7.568562 6.862673 5.209103 7.837045 6.457706 7.674518 5.473556 4.214780 5.173395 9.167083 8.975495 9.547625 2.860757 5.143249 2.769956 4.090036 1.108261 8.557740 8.987821 7.755100 6.282195 6.955349 8.587938 6.184314 5.138504 8.157138 7.086673 4.836390 7.291413 9.989124 9.445635 9.759405 8.966931 10.595712 2.371430 6.139538 4.497171 1.804927 0.000000 2.132837 7.044452 6.424708 8.906687 8.103662 6.307821 7.691327 5.700246 6.954323 7.555306 6.863232 5.217353 7.864606 6.470902 7.701552 5.475933 4.225658 5.185794 9.229168 9.019409 9.625928 2.867873 5.154216 2.776286 4.098279 1.108342 8.748439 8.824946 7.166201 5.723457 7.232057 8.676681 5.444977 4.907305 7.726184 6.865143 4.850467 7.309369 10.066433 9.670626 9.652220 8.992379 10.703961 2.374768 6.150667 4.503652 1.804774 1.809185 0.000000 0.2567128 0.1415029 0.0935594 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= 299 299 299 300 300 MxSgAt= 49 MxSgA2= 49. 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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= 20503 NPrTT= 104811 LenC2= 17251 LenP2D= 53093. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 1.79D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 299 299 299 299 299 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1089.75827488762 -1089.90450385238 -0.146228964762 -1090.12522666844 -0.220722816059 -1090.12831709927 -0.003090430824 -1090.15119662561 -0.022879526346 -1090.15410748109 -0.002910855481 -1090.15438299703 -0.000275515940 -1090.15441263138 -0.000029634350 -1090.15441815235 -0.000005520963 -1090.15451187811 -0.000093725762 -1090.15454727044 -0.000035392327 -1090.15454187577 0.000005394661 -1090.15454787242 -0.000005996643 -1090.15454806733 -0.000000194916 -1090.15454806805 -0.000000000716 -1090.15454806833 -0.000000000282 -1090.15454806822 0.000000000108 -1090.15454806837 -0.000000000145 -1090.15454807 18 1.086571984901e+03 -7.032601616179e+03 2.607962529194e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 303228 IEndB= 303228 NGot= 402653184 MDV= 402460539 LenX= 402460539 LenY= 402366462 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 8.74030815e-01 -3.21402501e-01 -4.98197495e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 8 7 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 0.034578426 0.014792416 0.000154179 0.018797918 0.018466691 0.003056171 0.010940829 -0.039252151 -0.000115352 -0.001047364 0.017976786 0.003130254 -0.002968940 -0.002579411 -0.004168392 0.004200801 0.001874776 0.004803947 -0.000292194 0.001664347 0.003593972 -0.000378307 0.002893061 -0.005116065 0.001049254 0.003743449 0.000439710 -0.038713217 0.014955741 -0.000522631 0.016991578 0.013453293 -0.002789271 -0.037731951 0.039824387 -0.000507616 0.017934155 -0.019325713 -0.000605978 -0.015084095 -0.033909751 -0.000527029 0.025277371 -0.007617488 0.000226562 0.028313767 0.007334574 0.000647361 0.008670105 0.034924387 0.000364813 0.017276202 -0.005637398 0.000003005 -0.022135410 -0.011072327 -0.000383414 0.000281039 -0.002381656 0.000064846 -0.006281061 -0.022372927 0.001862530 -0.020933422 -0.012841623 -0.000180515 -0.001246422 -0.001944253 -0.000027417 -0.029030779 0.001183507 -0.000027250 0.020894893 -0.012275704 0.000009312 0.003276937 0.019643856 0.000195910 0.001453290 -0.006457470 0.001854894 -0.012976262 0.000921297 0.001406207 -0.011639594 0.000812185 -0.006659179 0.002993400 -0.006859577 -0.000906538 0.006851253 -0.000593639 0.002050477 -0.004744857 0.001815127 0.006251793 -0.000801143 0.002712892 -0.007788242 0.007159002 -0.000817288 0.001713906 -0.007912344 0.000291634 -0.002249096 0.000889028 0.007613679 0.000386252 -0.007716239 0.004316844 0.000924735 0.001270923 -0.006027939 0.000011999 0.002679117 -0.005110067 -0.000276270 -0.004148703 -0.006083562 0.003426321 -0.004160145 -0.006073073 -0.003581671 0.006456090 -0.001408029 0.000030315 -0.006435012 -0.005831720 -0.000148150 -0.000336924 0.007362287 0.000065575 0.005029915 -0.004565415 -0.000002038 0.004374158 0.003589282 0.000024997 0.006231561 0.002027515 0.000031020 -0.008567597 -0.001599671 0.003996136 -0.008589028 -0.001556159 -0.004145083 0.039824387 0.011635353 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1090.19279141979 -1090.19275095988 0.000040459906 -1090.19275519579 -0.000004235910 -1090.19276445965 -0.000009263861 -1090.19278002013 -0.000015560481 -1090.19277845104 0.000001569091 -1090.19278019698 -0.000001745933 -1090.19278020166 -0.000000004681 -1090.19278020283 -0.000000001178 -1090.19278020307 -0.000000000231 -1090.19278020304 0.000000000028 -1090.19278020308 -0.000000000045 -1090.19278020 12 1.084716250350e+03 -6.956168843704e+03 2.570877383024e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 303228 IEndB= 303228 NGot= 402653184 MDV= 402460539 LenX= 402460539 LenY= 402366462 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.787143 -14.039441 -14.005509 -13.972948 -9.959475 -9.959367 -9.948411 -9.944974 -9.943060 -9.923763 -9.916338 -9.914985 -9.914746 -9.912406 -9.911640 -9.910679 -9.910652 -9.910645 -9.906802 -9.904762 -9.904228 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0.955991 0.964285 0.976657 0.979432 0.981024 0.997365 1.019338 1.024176 1.038712 1.045215 1.050864 1.066287 1.075015 1.082956 1.086831 1.091454 1.097122 1.116324 1.122673 1.129522 1.139606 1.142017 1.157016 1.168454 1.172830 1.187461 1.196814 1.207611 1.213247 1.232051 1.243935 1.254074 1.279441 1.288150 1.296313 1.326691 1.354103 1.383325 1.411807 1.441579 1.462328 1.481386 1.485546 1.517072 1.613058 1.803591 22.290184 22.450967 22.499425 22.512386 22.515337 22.556678 22.585112 22.589173 22.595229 22.613640 22.621001 22.637895 22.663120 22.671737 22.682138 22.686221 22.715753 22.730589 22.759749 22.784984 22.824892 22.850636 31.526982 31.539297 31.614062 41.566467 29.116559 22.045042 22.046814 22.045534 15.954943 15.956889 15.958349 15.953037 15.953534 15.957994 15.955351 15.954246 15.953760 15.951959 15.955010 15.951509 15.954250 15.956577 15.953523 15.955020 15.952699 15.955846 15.957727 15.958498 15.953360 15.957710 2.534025 1.794774 1.791510 1.795016 1.559026 1.634977 1.496456 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1.426512 1.358772 1.558492 1.786967 1.739414 1.484678 1.578873 1.804928 1.669376 1.657303 1.464020 1.606390 1.529809 1.479802 1.549735 1.650027 1.381139 1.912605 1.835982 1.830519 1.571719 1.836996 1.806908 1.702219 1.856803 2.117113 2.281335 1.749608 1.743691 1.878080 1.902516 2.106807 2.110947 1.728636 2.097949 2.205322 2.313084 1.823835 2.371031 1.841543 1.801956 1.974890 2.326181 2.298585 2.161595 1.943034 1.946671 2.130487 2.317505 2.087781 1.806684 1.903406 2.433790 1.977145 2.296608 2.358660 2.356193 2.071344 2.057990 2.145964 2.514838 2.508712 2.297850 2.509669 2.720928 2.507595 2.662436 2.180616 2.274539 2.510527 2.323640 2.436113 2.257653 2.475325 2.386810 2.193751 2.732078 2.469089 2.306791 2.629916 2.918671 2.476951 2.518370 2.810160 2.740742 2.819154 2.573863 2.660311 2.741163 2.865851 2.891532 2.917100 2.852117 2.818145 2.818527 2.933315 2.817156 2.677533 2.865143 2.804363 2.509065 2.701786 2.662968 2.741101 2.704251 2.703482 2.806040 2.845086 2.754581 2.734636 2.758328 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182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S 1.13233 0.85936 0.94492 0.90303 1.16003 0.95445 1.31406 0.36640 0.15258 0.47961 1.15921 0.83100 0.81614 0.75013 1.05699 0.96976 1.03532 0.20713 0.10988 0.20952 1.15907 0.83118 0.81691 0.74465 0.96562 0.98483 1.18254 0.14631 0.17343 0.47052 1.15968 0.83038 0.87852 0.75095 1.09990 0.96033 0.88684 0.22078 -0.03654 0.29517 1.17432 0.81420 0.73375 0.62767 0.81288 0.88542 0.93423 0.10356 0.06703 0.22305 1.17433 0.81417 0.73018 0.66217 0.94159 0.87731 0.81062 0.22756 0.08212 0.10778 1.17429 0.81423 0.72334 0.62501 0.91735 0.85872 0.88287 0.18329 0.05816 0.14999 1.17430 0.81422 0.72457 0.61708 0.88350 0.86022 0.91424 0.14670 0.06439 0.18548 1.17431 0.81428 0.72388 0.61627 0.87424 0.89782 0.88093 0.11563 0.18689 0.11816 1.17438 0.81389 0.76509 0.35847 0.90910 0.84521 0.79410 0.16631 -0.04232 0.20677 1.17428 0.81376 0.74259 0.47376 0.90272 0.90829 0.81189 -0.05016 -0.16249 0.23636 1.17427 0.81374 0.74560 0.46238 0.92886 0.89169 0.81465 -0.11199 -0.16349 0.22830 1.17435 0.81379 0.74909 0.50566 0.91767 0.90842 0.77538 -0.13179 -0.25941 0.19745 1.17434 0.81376 0.75731 0.37096 0.83986 0.93358 0.81379 0.01088 0.07798 0.21174 1.17428 0.81386 0.74051 0.42034 0.90584 0.88903 0.81507 -0.09801 -0.09555 0.22146 1.17430 0.81385 0.74287 0.61451 0.91648 0.94439 0.77155 0.16715 0.22920 0.24524 1.17427 0.81374 0.74449 0.47220 0.89984 0.91757 0.81510 -0.12862 -0.11398 0.21963 1.17431 0.81388 0.75788 0.33072 0.93512 0.83076 0.82971 -0.11115 0.02878 0.20367 1.17430 0.81402 0.74340 0.55712 0.90561 0.93472 0.80091 -0.02274 0.17638 0.27015 1.17418 0.81428 0.72081 0.73224 0.92587 0.87808 0.92921 0.25970 0.16158 0.23458 1.17441 0.81412 0.76330 0.50589 0.94812 0.86624 0.77236 0.18794 0.13165 0.23101 1.17426 0.81398 0.73809 0.57642 0.90607 0.92893 0.81432 0.15070 0.15256 0.28454 1.17431 0.81413 0.74351 0.53991 0.90965 0.92865 0.79788 0.06598 0.11924 0.26039 1.17445 0.81397 0.76991 0.33226 0.91551 0.78956 0.82619 -0.04888 -0.07960 0.20294 1.17435 0.81411 0.74902 0.56402 0.93636 0.89924 0.78538 0.15033 0.02674 0.24617 1.17435 0.81432 0.74788 0.68590 0.89776 0.77980 0.95796 0.17571 0.11829 0.18543 0.51232 0.23979 0.51154 0.28809 0.51212 0.27405 0.51787 0.22422 0.51243 0.28362 0.51346 0.29021 0.51339 0.28962 0.51253 0.29110 0.51290 0.29421 0.51544 0.26930 0.51587 0.21683 0.49400 0.20663 0.51715 0.24698 0.50703 0.24893 0.50778 0.24882 0.51547 0.27887 0.51808 0.25318 0.51499 0.23750 0.51489 0.25076 0.51135 0.23932 0.51317 0.24279 0.51186 0.26873 0.51198 0.27007 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 O N 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 -0.266772 -0.145080 -0.475079 -0.046019 -0.376122 -0.427823 -0.387249 -0.384695 -0.402410 0.009000 0.149011 0.215991 0.349394 -0.004211 0.213157 -0.619548 0.185760 0.206323 -0.353869 -0.830522 -0.395035 -0.539871 -0.353661 0.303689 -0.345730 -0.537395 0.247894 0.200367 0.213827 0.257907 0.203952 0.196328 0.196996 0.196366 0.192893 0.215257 0.267295 0.299372 0.235865 0.244042 0.243402 0.205657 0.228740 0.247514 0.234355 0.249328 0.244039 0.219416 0.217951 0.00000 5.59813154e-01 8.52206294e-02 -3.34903822e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4229 0.2166 -0.8512 1.6722 -161.0628 -121.3778 -158.1594 -12.1832 1.2940 1.5797 -14.1961 25.4888 -11.2927 -12.1832 1.2940 1.5797 26.5373 -51.2434 -5.9016 41.1942 -32.1528 -10.3071 -6.8222 -0.8295 -1.2225 13.6896 -9533.8365 -4803.0935 -414.0801 -272.6566 219.1881 196.0629 58.3201 273.9619 37.2213 -2170.1089 -1684.1041 -973.2396 45.6973 68.3453 14.7993 0 -1090.1927802 3.189E-9 9.802E-6 -10.554465,18.9503185,-8.3958535,-9.0579304,0.9620903,1.174446 C01 [X(C22H23N3O1)] 0.5598132 0.0852206 -0.3349038 @ -0.000024505 0.000003540 0.000001977 -0.000012895 0.000014178 0.000002010 -0.000001736 -0.000008899 -0.000005496 -0.000012461 -0.000009825 0.000005614 0.000022696 -0.000005025 -0.000025896 0.000005178 -0.000000548 0.000010828 0.000003252 0.000005489 -0.000003241 0.000006015 -0.000000953 -0.000011699 0.000005621 0.000009171 -0.000006094 0.000003270 0.000026819 -0.000013752 -0.000005386 0.000000592 -0.000000263 -0.000012648 0.000007422 0.000009233 -0.000003727 -0.000021115 0.000005409 -0.000014831 -0.000005479 0.000008168 0.000006631 0.000004936 0.000002988 0.000022055 0.000004061 0.000001512 0.000006455 0.000015972 -0.000000597 0.000015107 -0.000009542 0.000005900 -0.000003070 0.000007328 0.000004446 -0.000007399 -0.000001920 0.000009785 -0.000004818 0.000021449 0.000007512 -0.000021850 -0.000023610 0.000001567 -0.000015237 -0.000010168 0.000006775 0.000021843 0.000011256 -0.000000177 0.000004905 -0.000005985 0.000004041 0.000040195 -0.000029589 -0.000008436 -0.000002005 0.000008754 0.000001961 -0.000005179 0.000003877 0.000000522 0.000000459 0.000000242 -0.000010964 0.000001920 -0.000004659 -0.000002954 0.000003054 0.000007320 -0.000006448 0.000000539 0.000005264 -0.000010317 0.000005614 -0.000003263 -0.000007541 0.000004455 0.000002863 -0.000004587 0.000004602 0.000001359 -0.000012209 0.000003646 0.000003968 -0.000010997 -0.000006629 0.000000858 -0.000001104 -0.000004289 -0.000005110 0.000016187 -0.000005309 0.000000017 0.000006021 -0.000007932 -0.000000130 0.000009715 -0.000007837 -0.000002414 0.000009432 -0.000005739 -0.000002216 0.000010715 -0.000005166 0.000002274 0.000002249 0.000006978 0.000003651 -0.000001741 0.000001100 -0.000006356 0.000007113 0.000001033 -0.000007265 0.000004031 0.000003489 -0.000005176 -0.000004595 -0.000005479 -0.000000221 -0.000001752 -0.000003985 -0.000003193 -0.000004853 322.2548999999998 AuxInfo=1/0/N:20,26,9,7,8,25,23,19,21,5,6,22,16,15,24,13,17,12,11,18,14,10,4,3,2,1/E:(4,5)(10,11)/CRV:6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.2/rA:49ONNN2CCCCCC3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s5;s6;s7s8;s2s4;s10;;s11;s3s12;s13s14;s11s12;s12;s3s17;s13;s15;s4s19;s17;s18;s1s22;s23s24;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s16;s3;s19;s20;s20;s20;s21;s22;s23;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2105 CBGUSER 000153592 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C22H23N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 322.2548999999998 0 1 AuxInfo=1/0/N:20,26,9,7,8,25,23,19,21,5,6,22,16,15,24,13,17,12,11,18,14,10,4,3,2,1/E:(4,5)(10,11)/CRV:6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.2/rA:49ONNN2CCCCCC3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s5;s6;s7s8;s2s4;s10;;s11;s3s12;s13s14;s11s12;s12;s3s17;s13;s15;s4s19;s17;s18;s1s22;s23s24;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s16;s3;s19;s20;s20;s20;s21;s22;s23;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20123.inp" -scrdir="/scratch/" chk=000153592-Freq.chk nprocshared=8 mem=21GB #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 000153592 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 16 14 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 15.9949146 14.0030740 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 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000154 0.000039 0.066886 0.019112 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.636710e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2210.3824340522 306 716 306 92 92 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 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 0 322.2548999999998 AuxInfo=1/0/N:20,26,9,7,8,25,23,19,21,5,6,22,16,15,24,13,17,12,11,18,14,10,4,3,2,1/E:(4,5)(10,11)/CRV:6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.2/rA:49ONNN2CCCCCC3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s5;s6;s7s8;s2s4;s10;;s11;s3s12;s13s14;s11s12;s12;s3s17;s13;s15;s4s19;s17;s18;s1s22;s23s24;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s16;s3;s19;s20;s20;s20;s21;s22;s23;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.076584 0.000000 5.604675 6.478087 0.000000 9.560012 2.359604 6.510316 0.000000 9.275001 1.483884 7.898494 2.750039 0.000000 7.576120 1.489801 6.553094 3.557347 2.466561 0.000000 9.079752 2.477762 8.656246 4.242198 1.544617 2.925371 0.000000 7.272581 2.494995 7.404067 4.825926 2.957379 1.541464 2.542430 0.000000 8.585724 2.932815 8.729004 5.079910 2.557286 2.533145 1.547495 1.546716 0.000000 8.257667 1.410793 5.665597 1.355063 2.482085 2.509860 3.752061 3.776582 4.342410 0.000000 7.261489 2.492317 4.204309 2.470434 3.814833 3.124258 4.867721 4.332180 5.260193 1.461829 0.000000 5.116086 4.340391 2.307660 4.905327 5.766906 4.403549 6.395829 5.156651 6.448467 3.795820 2.440116 0.000000 7.955033 3.793427 3.779818 2.879361 4.974578 4.446105 6.181001 5.750033 6.652611 2.498028 1.457926 2.843407 0.000000 6.071145 5.174073 1.405431 5.105828 6.574090 5.379631 7.431707 6.361539 7.600995 4.280914 2.820979 1.452157 2.421499 0.000000 7.440875 5.002091 2.538256 4.317688 6.287371 5.443189 7.380295 6.650048 7.728240 3.828122 2.518925 2.507833 1.438662 1.402756 0.000000 5.847404 2.949092 3.624341 3.762684 4.369524 3.156683 5.034772 3.993070 5.173724 2.530644 1.425268 1.398265 2.495038 2.464677 2.907253 0.000000 3.756698 5.474215 2.308444 6.317273 6.877216 5.323545 7.271145 5.770001 7.150055 5.144035 3.863907 1.460240 4.271984 2.341900 3.687996 2.624238 0.000000 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9.506363 9.943180 10.332929 11.079316 4.131960 4.654578 5.594411 5.731906 6.434582 6.598650 7.736544 7.177835 7.211048 8.135242 5.882658 7.542283 2.496661 4.824592 4.826271 6.137842 0.000000 2.794509 5.286302 4.490310 6.840473 6.498902 4.890055 6.422097 4.727529 6.059080 5.519201 4.667254 2.964145 5.607944 4.298338 5.471358 3.246504 2.182112 3.461722 6.975226 6.835766 7.434937 1.093929 3.974682 2.194115 3.470772 2.582432 6.980969 7.300779 5.881396 4.222781 5.919582 7.487773 4.869820 3.877982 6.895401 6.280301 2.768560 5.463392 7.796288 7.404872 7.529328 6.918820 8.514629 0.000000 4.557861 8.833909 2.895637 9.259377 10.263381 8.668152 10.744088 9.176005 10.603080 8.270992 6.843373 4.516167 6.643042 4.224191 5.432623 5.901643 3.480780 2.194931 7.927561 5.778313 9.078554 3.975793 1.095087 3.456817 2.175028 5.868148 10.498923 10.931580 9.436256 7.685820 10.320897 11.831356 9.297316 8.569359 11.277992 11.074717 6.426520 2.858495 8.130062 6.385957 6.547960 5.033697 10.052452 5.069718 0.000000 2.539551 9.238677 4.714817 10.229547 10.591242 8.866612 10.714883 8.951415 10.365205 9.045581 7.773839 5.344265 8.019949 5.712382 7.093296 6.516278 3.913201 3.421330 9.422985 7.812867 10.364687 3.443584 2.183567 2.165429 1.094092 3.998666 10.958825 11.340273 9.724681 7.957451 10.195240 11.792437 8.925186 8.198642 11.125808 10.596443 6.633166 5.075859 9.854541 8.422012 8.599798 7.255650 11.415377 4.350875 2.522989 0.000000 2.048189 8.580570 7.450209 10.399512 9.569840 7.973037 9.045526 7.275483 8.397251 9.067746 8.331422 6.528274 9.269161 7.697430 8.995467 6.917058 5.362029 6.098242 10.646136 10.237285 11.083346 3.954953 5.731095 3.331522 4.430750 1.100066 10.129079 10.371418 8.879457 7.440031 8.447411 9.974675 7.076048 6.386133 9.241197 8.170373 6.314588 8.252090 11.443201 10.808877 10.973318 10.109209 12.153494 3.675542 6.605763 4.464528 0.000000 2.132440 7.132673 6.411202 8.865135 8.103318 6.748679 7.643559 6.137190 7.220112 7.568562 6.862673 5.209103 7.837046 6.457706 7.674518 5.473557 4.214780 5.173395 9.167083 8.975496 9.547625 2.860757 5.143249 2.769956 4.090036 1.108261 8.557740 8.987821 7.755100 6.282195 6.955350 8.587939 6.184314 5.138504 8.157138 7.086673 4.836390 7.291413 9.989124 9.445635 9.759404 8.966931 10.595712 2.371430 6.139538 4.497172 1.804926 0.000000 2.132838 7.044451 6.424708 8.906687 8.103661 6.307821 7.691327 5.700245 6.954323 7.555305 6.863233 5.217353 7.864606 6.470902 7.701552 5.475933 4.225658 5.185794 9.229167 9.019410 9.625929 2.867873 5.154218 2.776287 4.098279 1.108343 8.748438 8.824946 7.166201 5.723457 7.232057 8.676681 5.444976 4.907305 7.726183 6.865143 4.850467 7.309369 10.066433 9.670626 9.652220 8.992379 10.703961 2.374768 6.150667 4.503653 1.804774 1.809185 0.000000 C22H23N3O 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 0 322.2548999999998 AuxInfo=1/0/N:20,26,9,7,8,25,23,19,21,5,6,22,16,15,24,13,17,12,11,18,14,10,4,3,2,1/E:(4,5)(10,11)/CRV:6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.2/rA:49ONNN2CCCCCC3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s5;s6;s7s8;s2s4;s10;;s11;s3s12;s13s14;s11s12;s12;s3s17;s13;s15;s4s19;s17;s18;s1s22;s23s24;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s16;s3;s19;s20;s20;s20;s21;s22;s23;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2567128 0.1415029 0.0935594 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= 20503 NPrTT= 104811 LenC2= 17251 LenP2D= 53093. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 1.79D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 299 299 299 299 299 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1089.82537147980 -1089.95987568041 -0.134504200608 -1090.14117679023 -0.181301109822 -1090.15425147720 -0.013074686970 -1090.18904244225 -0.034790965050 -1090.19229879927 -0.003256357024 -1090.19262697124 -0.000328171968 -1090.19266989811 -0.000042926874 -1090.19267693722 -0.000007039111 -1090.19275555054 -0.000078613319 -1090.19275481150 0.000000739041 -1090.19275604944 -0.000001237935 -1090.19275619951 -0.000000150072 -1090.19275622511 -0.000000025599 -1090.19275622684 -0.000000001734 -1090.19275622694 -0.000000000095 -1090.19275622697 -0.000000000033 -1090.19275622688 0.000000000086 -1090.19275623 18 1.084716328402e+03 -6.956168846722e+03 2.570877328041e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1117932322. IVT= 304348 IEndB= 304348 NGot= 2818572288 MDV= 1715107035 LenX= 1715107035 LenY= 1715012958 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= 46971 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= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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= 2818571488 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1117642434. 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= 46971 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 1.97D-14 1.00D-09 XBig12= 1.34D+03 1.86D+01. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 1.97D-14 1.00D-09 XBig12= 2.74D+02 2.11D+00. 147 vectors produced by pass 2 Test12= 1.97D-14 1.00D-09 XBig12= 1.40D+00 9.44D-02. 147 vectors produced by pass 3 Test12= 1.97D-14 1.00D-09 XBig12= 6.84D-04 1.65D-03. 98 vectors produced by pass 4 Test12= 1.97D-14 1.00D-09 XBig12= 8.85D-08 1.80D-05. 11 vectors produced by pass 5 Test12= 1.97D-14 1.00D-09 XBig12= 7.11D-12 2.65D-07. 2 vectors produced by pass 6 Test12= 1.97D-14 1.00D-09 XBig12= 3.77D-15 3.99D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 699 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 299.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 422.510 -19.578 338.487 9.500 1.743 137.648 838.889 -35.215 657.549 29.681 10.956 229.443 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5194S Fri Sep 1 10:35:15 2017 -18.78714 -14.03944 -14.00551 -13.97295 -9.95947 -9.95937 -9.94841 -9.94498 -9.94306 -9.92377 -9.91633 -9.91499 -9.91475 -9.91240 -9.91164 -9.91068 -9.91065 -9.91064 -9.90680 -9.90476 -9.90423 -9.90154 -9.89508 -9.89228 -9.88966 -9.88866 -0.96206 -0.89810 -0.87652 -0.82158 -0.77499 -0.76951 -0.72769 -0.71927 -0.69931 -0.68371 -0.67971 -0.67258 -0.65896 -0.63301 -0.62623 -0.60073 -0.57802 -0.57038 -0.55144 -0.54799 -0.53084 -0.51970 -0.49779 -0.48998 -0.48091 -0.46892 -0.45494 -0.44106 -0.43157 -0.41962 -0.41121 -0.40953 -0.40489 -0.40095 -0.39698 -0.39155 -0.38548 -0.37566 -0.37223 -0.36982 -0.36929 -0.36860 -0.36328 -0.35872 -0.35487 -0.34715 -0.34018 -0.33155 -0.32385 -0.32065 -0.31370 -0.30327 -0.29792 -0.28892 -0.28655 -0.27816 -0.27599 -0.27377 -0.26562 -0.25103 -0.24120 -0.20505 -0.20027 -0.19144 -0.17240 -0.15757 -0.07403 -0.04289 -0.01925 -0.00735 0.00900 0.04128 0.04750 0.06128 0.07470 0.08780 0.09554 0.09664 0.10044 0.10326 0.10564 0.11276 0.11942 0.12414 0.12597 0.13021 0.13511 0.14138 0.14606 0.15159 0.15429 0.15504 0.15712 0.16498 0.16913 0.16943 0.17324 0.17697 0.17936 0.18148 0.18502 0.18965 0.19240 0.19618 0.20247 0.20856 0.21124 0.21339 0.21547 0.22694 0.23151 0.23279 0.23487 0.24170 0.24412 0.24600 0.25479 0.26117 0.27152 0.27865 0.28126 0.28467 0.28937 0.28981 0.29588 0.29906 0.30221 0.30609 0.30880 0.30950 0.31553 0.31731 0.32407 0.32619 0.33928 0.34294 0.35218 0.35481 0.35683 0.35868 0.36287 0.37010 0.37065 0.37256 0.38009 0.38726 0.39158 0.39707 0.39813 0.40721 0.40881 0.41140 0.41585 0.41971 0.42520 0.43208 0.43465 0.43723 0.44578 0.45351 0.45418 0.46554 0.47149 0.48481 0.48734 0.49227 0.49622 0.50666 0.51071 0.51609 0.52806 0.53901 0.54644 0.55320 0.56674 0.57805 0.58605 0.59844 0.60455 0.61853 0.62667 0.63034 0.64336 0.64655 0.65531 0.67724 0.68781 0.69217 0.71093 0.72168 0.72833 0.76020 0.76917 0.77819 0.79095 0.79505 0.81855 0.83292 0.83797 0.84555 0.86604 0.87398 0.88503 0.89451 0.90448 0.91768 0.93709 0.94456 0.95598 0.96428 0.97665 0.97943 0.98102 0.99735 1.01931 1.02417 1.03870 1.04520 1.05086 1.06629 1.07501 1.08294 1.08682 1.09143 1.09712 1.11629 1.12268 1.12953 1.13960 1.14202 1.15701 1.16845 1.17282 1.18746 1.19678 1.20761 1.21325 1.23204 1.24392 1.25408 1.27942 1.28813 1.29629 1.32669 1.35411 1.38332 1.41182 1.44157 1.46232 1.48137 1.48553 1.51707 1.61303 1.80358 22.29018 22.45097 22.49942 22.51239 22.51534 22.55668 22.58511 22.58917 22.59523 22.61364 22.62100 22.63789 22.66312 22.67174 22.68214 22.68622 22.71575 22.73059 22.75975 22.78498 22.82489 22.85063 31.52698 31.53930 31.61406 41.56647 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 O N 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 -0.266755 -0.145010 -0.475067 -0.046065 -0.376070 -0.427995 -0.387252 -0.384659 -0.402447 0.009021 0.149077 0.215911 0.349511 -0.004359 0.213164 -0.619504 0.185827 0.206332 -0.353858 -0.830534 -0.395039 -0.539883 -0.353717 0.303679 -0.345747 -0.537435 0.247880 0.200352 0.213855 0.257942 0.203936 0.196332 0.197014 0.196355 0.192902 0.215261 0.267274 0.299376 0.235854 0.244044 0.243397 0.205668 0.228750 0.247515 0.234385 0.249342 0.244045 0.219434 0.217962 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O N N N C C C C C C C C C C C C C C C C C C C C C C -0.266755 -0.145010 -0.175691 -0.046065 0.072162 0.043802 0.013015 0.008710 0.005717 0.009021 0.149077 0.215911 0.349511 -0.004359 0.213164 -0.352231 0.185827 0.206332 -0.118004 -0.137425 -0.166290 -0.292368 -0.119332 0.303679 -0.096404 0.144005 0.00000 5.74019568e-01 -1.10144409e-01 3.01749006e-01 4.22509704e+02 -1.95779268e+01 3.38487277e+02 9.50003071e+00 1.74267639e+00 1.37647951e+02 -9.2136 -5.9881 -0.0007 -0.0006 -0.0005 2.9655 29.4740 45.8810 51.1773 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.3387 45.8453 51.0873 65.9960 69.6223 96.7991 100.9068 113.3934 136.5173 172.7941 184.9034 196.9150 213.8379 236.4995 252.7470 254.9419 275.8517 293.4755 313.0460 317.9585 331.0397 370.0977 392.0836 397.0214 409.6059 433.9100 436.2264 449.3135 453.7341 488.1297 505.7186 515.1349 533.2121 550.3635 565.4910 594.3725 611.6618 613.1169 641.6355 659.6540 717.6006 733.7302 745.4130 770.6159 782.9260 789.3080 803.2804 810.0370 822.7488 823.8722 838.2217 852.4816 856.2894 858.7904 885.4655 906.2452 919.7220 936.4147 945.8602 950.8866 954.5009 972.9079 996.6056 1025.5074 1031.4863 1052.7483 1056.5742 1077.1921 1090.6430 1104.9197 1113.4757 1122.7713 1127.8209 1139.6694 1150.3742 1156.2133 1187.6064 1209.1945 1220.4716 1225.4189 1242.7986 1252.1735 1257.3632 1265.2569 1272.5461 1289.9618 1309.9116 1322.4586 1327.9584 1336.7071 1343.5405 1347.6626 1352.2940 1367.9264 1372.6448 1399.9513 1405.6487 1415.9720 1428.0587 1436.4247 1444.1873 1448.8090 1459.6893 1465.0214 1465.7375 1466.7730 1468.3101 1472.5326 1475.6786 1479.6195 1481.6206 1485.2045 1491.1700 1554.7990 1592.2810 1599.0025 1629.1685 1643.2184 2896.8692 2926.7257 2951.4116 2968.6862 2973.1437 2977.9097 2983.2672 3033.1916 3035.9078 3040.4578 3048.8024 3050.5709 3073.9852 3086.7871 3091.1797 3121.1160 3125.4674 3139.3602 3152.4734 3156.9640 3166.2577 3171.3490 3621.9123 4.0071 4.1736 3.2307 4.1116 2.9535 1.7972 2.5549 2.4071 3.5357 3.6629 3.8728 3.5826 2.4178 2.6184 1.7172 2.3611 3.1976 3.0418 5.7499 3.2000 4.0969 4.5134 2.8300 4.9819 3.4252 2.1061 2.7350 3.2289 1.6560 1.9925 4.7300 3.3375 5.5061 3.8889 4.6826 4.0463 3.7352 4.5018 4.3801 5.2270 5.0509 5.0257 5.9545 4.4772 4.7953 2.3034 1.5013 1.5186 4.4319 1.9126 2.0282 1.9559 1.7234 5.3051 2.8887 2.0688 1.7122 1.3468 1.3898 1.3903 3.9289 2.5204 3.8139 2.5603 1.5085 2.3448 2.3382 1.7254 1.6114 2.0659 1.2616 2.6676 1.7325 2.0285 1.2197 1.4049 2.4897 2.0604 1.9330 1.7603 1.6451 2.0530 1.3112 1.2695 2.0031 2.5430 2.1997 3.1470 1.3194 1.4043 1.6234 1.4631 2.0512 2.5219 2.2554 1.3842 4.8701 2.1990 1.9791 2.8760 2.2963 1.1229 1.0894 1.1870 1.5074 1.1024 1.2718 1.0983 1.7377 1.4459 1.5332 1.3549 2.1249 7.7802 6.7112 7.6873 7.0111 7.7726 1.0722 1.0712 1.0334 1.0622 1.0377 1.0612 1.0615 1.0964 1.1036 1.1024 1.0976 1.1034 1.0974 1.0889 1.0909 1.0987 1.0883 1.0894 1.0911 1.0911 1.0954 1.0954 1.0796 0.0020 0.0052 0.0050 0.0106 0.0084 0.0099 0.0153 0.0182 0.0388 0.0644 0.0780 0.0818 0.0651 0.0863 0.0646 0.0904 0.1434 0.1544 0.3320 0.1906 0.2645 0.3642 0.2563 0.4627 0.3386 0.2336 0.3066 0.3841 0.2009 0.2797 0.7127 0.5218 0.9223 0.6940 0.8822 0.8422 0.8234 0.9971 1.0625 1.3401 1.5324 1.5941 1.9494 1.5665 1.7318 0.8455 0.5708 0.5871 1.7675 0.7649 0.8396 0.8375 0.7445 2.3053 1.3344 1.0011 0.8534 0.6958 0.7326 0.7407 2.1090 1.4056 2.2318 1.5864 0.9456 1.5311 1.5379 1.1796 1.1293 1.4860 0.9216 1.9813 1.2984 1.5523 0.9510 1.1066 2.0689 1.7750 1.6964 1.5574 1.4971 1.8965 1.2213 1.1974 1.9111 2.4931 2.2238 3.2427 1.3709 1.4784 1.7265 1.5656 2.2100 2.7804 2.5037 1.5983 5.6695 2.5977 2.3780 3.4963 2.8219 1.3888 1.3676 1.5010 1.9081 1.3973 1.6154 1.4031 2.2295 1.8651 1.9830 1.7609 2.7838 11.0812 10.0251 11.5803 10.9640 12.3653 5.3012 5.4060 5.3035 5.5156 5.4045 5.5447 5.5663 5.9431 5.9929 6.0043 6.0108 6.0497 6.1096 6.1128 6.1418 6.3062 6.2638 6.3259 6.3887 6.4071 6.4701 6.4911 8.3442 0.1408 0.2660 0.3226 2.4734 3.3513 2.5749 2.7096 1.2748 1.5006 1.4732 3.5579 3.4225 1.2717 0.3926 0.1930 0.6102 7.0439 0.9670 2.6637 0.6140 0.2955 0.2108 6.6411 3.0508 2.6959 5.8848 2.5696 23.3390 75.0252 2.8645 5.0989 8.0015 4.4784 5.2213 0.0591 3.4583 6.3533 4.5858 7.5881 5.8238 1.2507 0.7115 41.6830 0.4824 8.9320 2.7116 0.7171 52.8375 1.7538 29.7685 7.9781 12.8753 31.4375 0.4665 14.6050 11.6132 18.3335 0.0709 0.5317 10.2054 13.3728 41.7054 39.7612 3.4496 2.1290 18.3571 13.0082 1.9774 3.9692 23.8532 0.2282 6.9709 39.1258 9.2462 3.6340 1.1120 127.2257 45.8079 33.9942 3.3348 118.3852 2.9802 2.6894 4.1624 15.3432 61.8801 87.6604 70.7149 1.5748 4.0820 8.7357 12.0254 43.1654 1.7842 54.7150 6.7326 38.3057 19.8139 12.2758 148.9489 59.7833 9.4480 11.4747 46.4144 66.1657 44.5870 1.6051 1.5078 195.8263 46.0143 28.9597 83.5722 99.4586 31.1569 35.2724 17.2777 12.2939 72.4057 78.7124 85.2329 52.4360 45.2394 47.2532 28.0489 41.1032 77.7378 50.4518 32.7326 16.8127 99.8076 25.6652 15.2111 11.6538 33.7012 24.0371 12.9938 1.9809 8.8956 35.7752 9.3968 47.9208 8 7 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 0.03 0.02 -0.11 0.01 -0.01 -0.04 -0.01 -0.01 0.11 0.02 -0.02 -0.13 0.02 -0.02 -0.04 -0.04 0.07 0.04 -0.01 -0.05 0.09 -0.07 0.04 0.16 -0.07 0.03 0.17 0.01 -0.01 -0.07 0.01 -0.01 -0.04 0.00 -0.01 0.02 0.00 -0.01 -0.03 0.00 -0.01 0.06 0.00 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