Gaussian 09 GINC-KIMIK2033 CBGUSER 000134434 EM64L-G09RevD.01 12-Jul-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 330.27359999999976 0 1 AuxInfo=1/0/N:27,23,24,21,22,17,18,15,16,13,14,11,12,19,20,25,26,9,10,7,8,5,6,3,4,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(20,21)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,26.2/rA:46ON2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s3;s5;s6s7;s4;s4;s5;s6;s7;s8;s9;s9;s11;s12;s10;s10;s13s17;s14s18;s15;s16;s2s19;s2s20;s23s24;s3;s11;s12;s13;s14;s1;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13503.inp" -scrdir="/scratch/" chk=000134434.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 000134434 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 16 14 12 12 12 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 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 3 3 4 4 5 5 6 6 7 7 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 23 23 24 24 25 26 27 4 33 25 26 4 5 6 28 9 10 7 11 8 12 8 13 14 15 16 19 20 17 29 18 30 21 31 22 32 23 34 24 35 21 36 22 37 25 38 26 39 40 41 27 42 27 43 44 45 46 1.4423 0.9722 1.3519 1.3519 1.5235 1.522 1.5221 1.0974 1.5375 1.5435 1.4133 1.3855 1.4133 1.3854 1.4469 1.3854 1.3855 1.3724 1.3725 1.3649 1.3649 1.3961 1.0794 1.3961 1.0728 1.3979 1.0849 1.3979 1.0848 1.3949 1.083 1.3949 1.0843 1.4049 1.0868 1.4048 1.0869 1.3856 1.0827 1.3856 1.0817 1.0869 1.0869 1.3949 1.0861 1.3949 1.0861 1.0852 1.0851 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 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 4 25 4 4 4 5 5 6 1 1 1 3 3 9 3 3 7 3 3 8 5 5 8 6 6 7 4 4 15 4 4 19 5 5 17 6 6 18 7 7 21 8 8 22 9 9 23 9 9 24 11 11 21 12 12 22 10 10 25 10 10 26 13 13 17 14 14 18 15 15 27 16 16 27 2 2 19 2 2 20 23 23 24 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 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 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 33 26 5 6 28 6 28 28 3 9 10 9 10 10 7 11 11 8 12 12 8 13 13 7 14 14 15 16 16 19 20 20 17 29 29 18 30 30 21 31 31 22 32 32 23 34 34 24 35 35 21 36 36 22 37 37 25 38 38 26 39 39 17 40 40 18 41 41 27 42 42 27 43 43 19 44 44 20 45 45 24 46 46 109.7075 116.367 112.6761 112.6843 113.8587 101.56 106.9785 108.214 105.7503 109.8305 105.0026 109.8148 115.3781 110.7501 110.4092 128.3327 121.2519 110.4032 128.3327 121.2579 108.8078 120.599 130.5931 108.815 120.5906 130.5943 118.3463 118.335 123.3187 118.2291 118.2223 123.5487 118.1296 123.7492 117.8276 118.1309 125.9061 115.8859 118.3327 121.6226 120.0446 118.3332 121.6237 120.0431 118.3391 123.3882 118.2585 118.3408 123.7815 117.8776 120.7807 119.7334 119.47 120.7802 119.7824 119.4328 115.9985 124.6222 119.3627 115.9978 124.912 119.0806 120.9044 119.6278 119.4664 120.9056 119.6288 119.4652 120.0053 120.0164 119.9775 120.0039 120.0272 119.9689 124.0436 115.1612 120.7943 124.0444 115.1676 120.7875 119.9922 120.0041 120.0037 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 33 33 33 26 26 25 25 5 5 5 6 6 6 28 28 28 4 4 6 6 28 28 4 4 5 5 28 28 1 1 3 3 10 10 1 1 3 3 9 9 3 3 11 11 3 3 7 7 3 3 12 12 3 3 8 8 5 5 13 13 5 5 8 8 6 6 7 7 4 4 16 16 4 4 15 15 4 4 20 20 4 4 19 19 5 5 29 29 6 6 30 30 7 7 31 31 8 8 32 32 9 9 34 34 9 9 35 35 11 11 36 36 12 12 37 37 10 10 38 38 10 10 39 39 15 15 42 42 16 16 43 43 1 1 1 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 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 24 24 24 24 4 4 4 25 25 26 26 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 7 7 7 7 11 11 11 11 8 8 8 8 12 12 12 12 8 8 8 8 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 21 21 21 21 22 22 22 22 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 3 9 10 19 44 20 45 1 9 10 1 9 10 1 9 10 7 11 7 11 7 11 8 12 8 12 8 12 15 16 15 16 15 16 19 20 19 20 19 20 8 13 8 13 17 29 17 29 7 14 7 14 18 30 18 30 6 14 6 14 21 31 21 31 22 32 22 32 23 34 23 34 24 35 24 35 25 38 25 38 26 39 26 39 21 36 21 36 22 37 22 37 17 40 17 40 18 41 18 41 27 42 27 42 27 43 27 43 13 40 13 40 14 41 14 41 2 44 2 44 2 45 2 45 24 46 24 46 23 46 23 46 70.2299 -171.3381 -52.2232 -0.0077 -179.6586 0.0079 179.7688 58.4375 -60.005 173.9988 -55.7695 -174.2119 59.7918 -179.5004 62.0572 -63.9391 -121.4625 59.4443 -0.6602 -179.7535 112.6699 -66.4234 121.4543 -59.4579 0.6578 179.7456 -111.7431 67.3446 175.5147 -4.4613 -68.5947 111.4292 59.9902 -119.9859 -28.4929 151.5366 -144.48 35.5495 90.0037 -89.9668 0.4432 -179.6435 179.6113 -0.4754 179.4602 5.829 0.4542 -173.1769 -0.4371 179.623 -179.6 0.4601 -179.461 -2.7968 -0.4612 176.2031 -0.0038 179.928 -179.9055 0.0263 0.2023 -179.9347 -179.9058 -0.0428 -0.1822 179.9142 179.8927 -0.0108 -179.9848 1.4145 -0.01 -178.6107 179.9945 -0.1365 0.0198 179.8888 -179.9784 -1.4755 -0.0096 178.4933 179.9786 1.1182 0.0097 -178.8506 -0.1809 -178.7233 173.8325 -4.7099 0.2048 179.421 -176.7923 2.4239 0.068 179.652 -179.7972 -0.2132 -0.0711 -179.8166 179.834 0.0885 -0.0077 -179.6675 178.6658 -0.9939 -0.0118 179.9039 -179.8886 0.0271 -0.0798 -179.6644 178.4664 -1.1183 0.0604 179.8064 -179.1584 0.5875 0.0085 179.6406 -178.5779 1.0542 -0.0089 -179.7569 178.9218 -0.8263 0.015 -179.8888 179.6749 -0.229 -0.0051 179.8988 -179.9209 -0.017 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 275 276 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 46 46 46 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 20100 NPrTT= 103909 LenC2= 17929 LenP2D= 56993. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 1.67D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 275 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00326 0.00453 0.00691 0.00798 0.01211 0.01407 0.01533 0.01671 0.01756 0.01766 0.01853 0.01973 0.02063 0.02064 0.02079 0.02094 0.02099 0.02103 0.02121 0.02155 0.02157 0.02158 0.02187 0.02198 0.02204 0.02209 0.02218 0.02237 0.02259 0.02286 0.02292 0.02295 0.02318 0.02331 0.02352 0.02371 0.02411 0.02496 0.02521 0.04895 0.05183 0.06327 0.06608 0.08274 0.09222 0.14923 0.15697 0.15822 0.15947 0.15990 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16010 0.16017 0.16029 0.16258 0.16483 0.19261 0.20877 0.21756 0.21867 0.21950 0.22008 0.22033 0.22131 0.22314 0.22629 0.22692 0.23044 0.23809 0.24665 0.24714 0.25544 0.26434 0.27956 0.28578 0.29638 0.32340 0.32848 0.34080 0.34201 0.35172 0.35175 0.35179 0.35193 0.35269 0.35270 0.35277 0.35380 0.35389 0.35417 0.35439 0.35482 0.35675 0.35844 0.36047 0.36388 0.37054 0.37192 0.39024 0.40459 0.40830 0.42584 0.42862 0.43006 0.43415 0.43742 0.44031 0.44203 0.45725 0.45808 0.45858 0.46417 0.47220 0.47342 0.47498 0.47862 0.47930 0.49051 0.49912 0.51002 0.51347 0.52786 0.53690 0.54274 RFO step: Lambda=-1.76655992D-07. 1 2 0.00139976 0.00000059 0.00000024 0.00000005 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 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 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 2.77819 1.87737 2.58528 2.58122 3.00232 2.90274 2.91372 2.09190 2.91539 2.92935 2.69570 2.65914 2.70161 2.66452 2.78351 2.66711 2.66775 2.67869 2.67380 2.67739 2.67866 2.67908 2.06623 2.68067 2.06613 2.67125 2.07081 2.67192 2.07043 2.66773 2.07022 2.67079 2.06413 2.67656 2.07047 2.67585 2.07012 2.66760 2.06611 2.67067 2.06954 2.07076 2.07067 2.67348 2.07072 2.67090 2.07093 2.07112 2.07152 2.07074 1.88013 2.02958 2.00250 1.95692 1.87634 1.78143 1.90968 1.93667 1.89311 1.85436 1.90615 1.95688 1.95708 1.89301 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2.07066 2.67346 2.07070 2.67091 2.07091 2.07109 2.07151 2.07073 1.88017 2.02961 2.00201 1.95675 1.87636 1.78143 1.91004 1.93698 1.89322 1.85408 1.90617 1.95672 1.95720 1.89318 1.92532 2.26465 2.09253 1.91887 2.27213 2.09213 1.89821 2.11360 2.27072 1.89939 2.10945 2.27392 2.10545 2.09941 2.07826 2.07374 2.16582 2.04243 2.07833 2.11529 2.08956 2.08074 2.11568 2.08676 2.07237 2.11049 2.10028 2.07576 2.10791 2.09950 2.10477 2.10259 2.07577 2.10017 2.07093 2.11206 2.10921 2.08487 2.08910 2.10610 2.08619 2.09090 2.08752 2.08607 2.10960 2.08609 2.12721 2.06974 2.10000 2.09330 2.08983 2.10220 2.09198 2.08901 2.09725 2.08908 2.09682 2.10220 2.08634 2.09464 2.15999 2.01840 2.10479 2.16073 2.02016 2.10229 2.08363 2.09853 2.10102 0.79763 2.90430 -1.34030 0.00176 -3.13914 -0.00051 -3.13859 1.13088 -0.91097 -3.04569 -0.89037 -2.93222 1.21625 -3.02382 1.21752 -0.91720 -2.07356 1.10868 0.04656 -3.05438 2.09955 -1.00139 2.09886 -1.03079 -0.05219 3.10135 -2.08577 1.06776 2.99438 -0.15879 -1.22362 1.90640 0.94711 -2.20605 -0.46839 2.72730 -2.56750 0.62819 1.54525 -1.54226 -0.02538 -3.13174 3.08016 -0.02620 3.12103 -0.01871 0.02342 -3.11632 0.04019 -3.12955 -3.11193 0.00152 3.12641 -0.02007 -0.00223 3.13447 -0.00935 -3.11927 3.09280 -0.01712 0.00897 3.13942 -3.08900 0.04145 0.00164 -3.13572 3.10831 -0.02906 3.11666 -0.03598 -0.01351 3.11704 -3.12538 0.00877 0.00482 3.13898 -3.09396 0.04588 -0.00264 3.13719 3.09218 -0.06766 0.00379 3.12713 -0.00424 3.13880 3.13553 -0.00461 -0.00019 3.13799 -3.13697 0.00121 0.01043 3.14106 -3.12008 0.01055 -0.00407 3.14134 3.13331 -0.00446 0.01186 -3.13961 -3.11886 0.01286 0.00554 -3.14098 -3.12843 0.00823 -0.01294 3.13959 3.12719 -0.00346 0.00340 3.14117 -3.13478 0.00300 -0.00016 3.14071 -3.13997 0.00090 -0.00231 3.13560 -3.12626 0.01166 -0.00138 3.13488 -3.13305 0.00320 -0.00728 3.13966 3.13927 0.00302 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000093 0.000018 0.005834 0.001400 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.642528e-07 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 1 1 2 2 3 3 3 3 4 4 5 5 6 6 7 7 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 23 23 24 24 25 26 27 4 33 25 26 4 5 6 28 9 10 7 11 8 12 8 13 14 15 16 19 20 17 29 18 30 21 31 22 32 23 34 24 35 21 36 22 37 25 38 26 39 40 41 27 42 27 43 44 45 46 1.4702 0.9935 1.3681 1.3659 1.5888 1.5361 1.5419 1.107 1.5428 1.5501 1.4265 1.4072 1.4296 1.41 1.473 1.4114 1.4117 1.4175 1.4149 1.4168 1.4175 1.4177 1.0934 1.4185 1.0933 1.4136 1.0958 1.4139 1.0956 1.4117 1.0955 1.4133 1.0923 1.4164 1.0956 1.416 1.0955 1.4116 1.0933 1.4133 1.0952 1.0958 1.0958 1.4147 1.0958 1.4134 1.0959 1.096 1.0962 1.0958 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 4 25 4 4 4 5 5 6 1 1 1 3 3 9 3 3 7 3 3 8 5 5 8 6 6 7 4 4 15 4 4 19 5 5 17 6 6 18 7 7 21 8 8 22 9 9 23 9 9 24 11 11 21 12 12 22 10 10 25 10 10 26 13 13 17 14 14 18 15 15 27 16 16 27 2 2 19 2 2 20 23 23 24 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 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 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 33 26 5 6 28 6 28 28 3 9 10 9 10 10 7 11 11 8 12 12 8 13 13 7 14 14 15 16 16 19 20 20 17 29 29 18 30 30 21 31 31 22 32 32 23 34 34 24 35 35 21 36 36 22 37 37 25 38 38 26 39 39 17 40 40 18 41 41 27 42 42 27 43 43 19 44 44 20 45 45 24 46 46 107.7236 116.2866 114.7346 112.1235 107.5064 102.0685 109.4165 110.9627 108.4669 106.2468 109.2145 112.1208 112.1327 108.4614 110.3105 129.7605 119.8891 109.9429 130.1823 119.8714 108.7609 121.1031 130.0981 108.8277 120.8627 130.2855 120.6251 120.2955 119.0765 118.8183 124.0858 117.0257 119.0808 121.1994 119.7197 119.2156 121.2239 119.5599 118.7386 120.9201 120.3382 118.9324 120.7749 120.2923 120.5952 120.4664 118.9355 120.3302 118.6595 121.0089 120.8512 119.4524 119.6964 120.6721 119.5291 119.7985 119.6039 119.5262 120.8698 119.5239 121.8769 118.591 120.3183 119.9392 119.7395 120.4453 119.8619 119.6924 120.1625 119.6982 120.137 120.4471 119.5393 120.0131 123.7589 115.6429 120.5982 123.8006 115.7458 120.4534 119.3834 120.2363 120.3796 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 33 33 33 26 26 25 25 5 5 5 6 6 6 28 28 28 4 4 6 6 28 28 4 4 5 5 28 28 1 1 3 3 10 10 1 1 3 3 9 9 3 3 11 11 3 3 7 7 3 3 12 12 3 3 8 8 5 5 13 13 5 5 8 8 6 6 7 7 4 4 16 16 4 4 15 15 4 4 20 20 4 4 19 19 5 5 29 29 6 6 30 30 7 7 31 31 8 8 32 32 9 9 34 34 9 9 35 35 11 11 36 36 12 12 37 37 10 10 38 38 10 10 39 39 15 15 42 42 16 16 43 1 1 1 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 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 24 24 24 4 4 4 25 25 26 26 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 7 7 7 7 11 11 11 11 8 8 8 8 12 12 12 12 8 8 8 8 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 21 21 21 21 22 22 22 22 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 3 9 10 19 44 20 45 1 9 10 1 9 10 1 9 10 7 11 7 11 7 11 8 12 8 12 8 12 15 16 15 16 15 16 19 20 19 20 19 20 8 13 8 13 17 29 17 29 7 14 7 14 18 30 18 30 6 14 6 14 21 31 21 31 22 32 22 32 23 34 23 34 24 35 24 35 25 38 25 38 26 39 26 39 21 36 21 36 22 37 22 37 17 40 17 40 18 41 18 41 27 42 27 42 27 43 27 43 13 40 13 40 14 41 14 41 2 44 2 44 2 45 2 45 24 46 24 46 23 46 23 45.6673 166.3869 -76.8143 0.1042 -179.8465 -0.0263 -179.8333 64.8705 -52.1396 -174.439 -50.9644 -167.9745 69.7261 -173.185 69.8048 -52.4945 -118.8364 63.5067 2.6645 -174.9924 120.2629 -57.394 120.2974 -59.0068 -2.9872 177.7086 -119.4716 61.2242 171.5622 -9.0696 -70.1043 109.2639 54.2602 -126.3716 -26.8646 156.2773 -147.1216 36.0203 88.521 -88.3371 -1.4523 -179.4282 176.4703 -1.5056 178.8161 -1.0828 1.3507 -178.5481 2.3006 -179.3079 -178.3124 0.0791 179.1225 -1.1497 -0.1232 179.6045 -0.5355 -178.7255 177.1986 -0.9913 0.5112 179.8714 -176.9829 2.3772 0.0986 -179.6528 178.1027 -1.6487 178.5917 -2.0328 -0.7841 178.5914 -179.0838 0.4848 0.2941 179.8627 -177.2481 2.6465 -0.169 179.7256 177.1502 -3.9035 0.2404 179.1867 -0.2494 179.8267 179.651 -0.2729 -0.0091 179.7971 -179.7414 0.0648 0.6034 179.9716 -178.7606 0.6076 -0.2315 179.9892 179.5212 -0.2581 0.677 -179.8821 -178.708 0.7329 0.3046 -179.9758 -179.2538 0.4658 -0.7428 179.8877 179.1809 -0.1886 0.1895 179.9691 -179.6163 0.1633 -0.0046 179.9438 -179.8978 0.0506 -0.1496 179.6488 -179.1305 0.6679 -0.0716 179.6111 -179.51 0.1727 -0.4166 179.9011 179.8651 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 330.27359999999976 AuxInfo=1/0/N:27,23,24,21,22,17,18,15,16,13,14,11,12,19,20,25,26,9,10,7,8,5,6,3,4,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(20,21)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,26.2/rA:46ON2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s3;s5;s6s7;s4;s4;s5;s6;s7;s8;s9;s9;s11;s12;s10;s10;s13s17;s14s18;s15;s16;s2s19;s2s20;s23s24;s3;s11;s12;s13;s14;s1;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.863624 0.000000 2.365200 5.127611 0.000000 1.442284 4.286293 1.523509 0.000000 2.849087 6.585644 1.522031 2.534871 0.000000 2.822392 5.204309 1.522071 2.535024 2.358338 0.000000 3.440867 7.278089 2.411258 3.527858 1.413275 2.325920 0.000000 3.427260 6.555768 2.411211 3.527856 2.325808 1.413285 1.446901 0.000000 2.438999 5.040134 2.504623 1.537524 2.993018 3.877146 4.289515 4.703831 0.000000 2.369612 2.742808 2.592121 1.543485 3.936414 3.103268 4.775305 4.382306 2.535330 0.000000 3.566666 7.430350 2.617619 3.227536 1.385480 3.723244 2.438974 3.643579 2.993966 4.723729 0.000000 3.520805 4.498828 2.617547 3.227752 3.723120 1.385358 3.643584 2.438948 4.691100 3.117588 5.064032 0.000000 4.489146 8.632914 3.725280 4.742210 2.431076 3.684368 1.385435 2.573257 5.281018 6.082119 2.837317 4.950504 0.000000 4.466002 7.216987 3.725260 4.742373 3.684332 2.431034 2.573324 1.385495 6.021629 5.376826 4.950577 2.837241 3.249919 0.000000 3.706922 5.140478 3.093522 2.500269 3.700315 4.533278 5.079256 5.477781 1.372433 3.046970 3.559687 5.234262 6.080145 6.813139 0.000000 2.684212 6.009005 3.478255 2.500199 3.484778 4.751848 4.671302 5.312572 1.372524 3.573561 3.130227 5.675233 5.400168 6.598853 2.415949 0.000000 4.574785 8.761418 3.848015 4.513064 2.385884 4.681711 2.777006 4.203167 4.284636 6.036706 1.396076 6.065496 2.438276 5.320272 4.874309 4.126564 0.000000 4.526215 5.408282 3.847959 4.513244 4.681615 2.385784 4.203205 2.777037 6.006485 4.396639 6.065523 1.396062 5.320227 2.438224 6.615593 6.890205 6.880170 0.000000 2.647324 2.417595 3.756718 2.497680 4.950166 4.057066 5.670959 5.217629 3.314748 1.364943 5.693973 3.892031 6.912408 6.057821 3.991011 3.979997 6.927762 4.952267 0.000000 3.591390 2.417632 2.953577 2.497533 4.448905 3.346961 5.275650 4.749891 3.314272 1.364872 5.279709 3.070543 6.637496 5.676060 3.300366 4.568353 6.637304 4.357838 2.405217 0.000000 4.959786 9.290849 4.275645 5.132067 2.768292 4.665930 2.389933 3.790375 5.265179 6.610812 2.435209 6.018505 1.397887 4.625460 5.981991 5.158280 1.404904 6.567352 7.455890 7.215308 0.000000 4.921027 6.708973 4.275586 5.132253 4.665863 2.768194 3.790445 2.390001 6.567255 5.368972 6.018559 2.435114 4.625467 1.397900 7.292392 7.285628 6.567390 1.404816 5.931823 5.501759 5.981935 0.000000 4.812336 6.221707 4.366298 3.782086 4.679708 5.853852 6.091856 6.685672 2.376328 4.343030 4.154851 6.619645 6.912183 8.051179 1.394929 2.789684 5.276920 7.995418 5.113063 4.594232 6.553655 8.620917 0.000000 4.077018 6.956586 4.646718 3.782002 4.511062 6.024601 5.755969 6.550868 2.376366 4.727403 3.793210 6.973479 6.322165 7.870546 2.789728 1.394858 4.594979 8.224001 5.104529 5.575335 5.811361 8.615090 2.415917 0.000000 4.003358 1.351884 4.863431 3.753720 6.184672 4.993293 6.860831 6.236971 4.510723 2.332598 6.978960 4.484438 8.150175 6.933606 4.924286 5.245428 8.248613 5.402568 1.385599 2.728739 8.763800 6.559399 5.985870 6.252800 0.000000 4.653273 1.351887 4.301754 3.753635 5.809470 4.462158 6.552685 5.869115 4.510400 2.332554 6.660607 3.827092 7.928896 6.617859 4.408905 5.684971 8.017249 4.888901 2.728705 1.385628 8.569303 6.191024 5.569549 6.625758 2.297505 0.000000 4.959831 7.049562 5.007592 4.281475 5.022781 6.491586 6.385672 7.152088 2.743952 5.039368 4.256881 7.378109 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8.119085 5.299353 5.045919 6.383186 0.000000 5.306484 8.740601 4.618045 5.681865 4.265486 3.467452 2.930553 2.185436 6.829841 6.542478 5.377822 3.951703 3.116261 1.095625 7.782514 7.225791 5.470394 3.449511 7.277506 7.053531 4.519972 2.182283 8.926722 8.450776 8.325286 8.138100 9.232321 5.315557 6.378611 5.044851 2.583837 0.000000 0.993459 5.197226 2.520465 2.009370 3.184244 2.365382 3.370058 2.919203 3.266855 2.759926 4.263787 2.860332 4.525241 3.748025 4.524011 3.643355 5.217115 3.689358 3.070748 3.946228 5.324708 4.064332 5.722037 5.054351 4.357182 4.989170 5.946804 3.519506 4.670605 3.217417 5.075466 4.545880 0.000000 4.173531 4.608465 3.204899 2.785658 3.999283 4.577654 5.354320 5.633193 2.187283 2.836372 4.024683 5.192992 6.451124 6.961477 1.095515 3.440070 5.389923 6.607698 3.929981 2.680970 6.456241 7.370509 2.165543 3.912810 4.656084 3.709174 3.434607 2.665226 3.300619 4.822399 7.462959 7.813915 4.790919 0.000000 2.249083 6.459596 3.766955 2.742620 3.683050 4.726744 4.508001 5.066934 2.162761 3.915429 3.672696 5.665391 5.182795 6.221210 3.425319 1.092293 4.464076 6.712763 4.175690 5.155519 5.150564 6.951888 3.915944 2.186589 5.521569 6.268107 3.448275 4.519600 3.580749 5.841625 6.034843 6.755111 3.150011 4.336442 0.000000 5.755827 9.688293 4.828457 5.458378 3.426458 5.795400 3.902843 5.354949 4.933892 6.908299 2.176664 7.199294 3.443950 6.476231 5.236633 4.720892 1.095648 8.064147 7.962497 7.454546 2.178106 7.754495 5.325411 4.827581 9.263951 8.850113 5.131415 5.096368 2.498508 7.759377 4.349698 6.519676 6.143932 5.791101 4.913170 0.000000 5.333061 5.880404 4.841986 5.375348 5.801450 3.431311 5.362832 3.909867 6.908296 5.093191 7.201066 2.178095 6.480919 3.445650 7.631924 7.806865 8.064426 1.095460 5.452330 5.138504 7.758524 2.178714 9.036544 9.185842 5.815525 5.533058 9.740656 5.164723 7.758806 2.497848 6.523497 4.350360 4.463008 7.256683 7.547369 9.136956 0.000000 2.409956 3.431849 4.157281 2.733808 5.229554 4.478757 5.896714 5.498826 3.382369 2.174759 5.981671 4.448221 7.099949 6.334753 4.297875 3.793826 7.167017 5.441198 1.093340 3.414756 7.655167 6.299719 5.334734 4.931766 2.184468 3.850841 5.608389 4.693029 5.897339 4.054856 7.775159 7.232894 2.770908 4.528959 3.631643 7.888674 5.807571 0.000000 4.217754 3.416245 2.802331 2.887315 4.180026 3.442615 5.127514 4.780404 3.545989 2.201868 4.900871 3.473299 6.459669 5.835807 3.287530 4.952378 6.274966 4.817795 3.431124 1.095156 6.942882 5.841754 4.572355 5.883581 3.851543 2.162874 5.736023 2.078356 4.660371 2.837748 7.268276 6.842682 4.353423 2.428694 5.482643 6.985727 5.261664 4.352438 0.000000 6.273795 10.665682 5.442255 6.356119 3.923727 5.777276 3.427543 4.775457 6.375297 7.837220 3.452903 7.117619 2.178320 5.431054 7.022535 6.185396 2.178699 7.566516 8.826990 8.465245 1.095801 6.838494 7.442518 6.666793 10.168964 9.870258 7.280816 5.955256 4.347313 7.955402 2.513983 5.072342 6.303744 7.473812 5.981751 2.502746 8.656260 8.659913 8.025286 0.000000 5.956201 8.060926 5.448017 6.294541 5.776489 3.924820 4.777887 3.429325 7.734563 6.593421 7.113992 3.451487 5.429904 2.177769 8.637434 8.366872 7.561521 2.177810 7.085187 6.901818 6.836840 1.095751 9.957621 9.727025 7.786184 7.625735 10.455418 5.999173 7.950128 4.345165 5.070893 2.512160 5.005117 8.457138 7.920533 8.651270 2.503164 7.178764 6.855113 7.510474 0.000000 5.850261 6.547343 5.275401 4.745353 5.535595 6.783050 6.960667 7.610425 3.446575 5.040839 4.926251 7.578456 7.744738 9.007404 2.174033 3.919509 5.973968 8.980066 5.821254 5.065057 7.308342 9.612175 1.095778 3.437420 6.497386 5.859051 2.181489 4.859383 3.868749 7.279150 8.832697 9.725731 6.673666 2.484664 5.011656 5.921100 9.688323 6.175956 4.869869 8.147143 10.707860 0.000000 4.692759 7.962538 5.663778 4.738811 5.346517 6.915732 6.370421 7.236932 3.442117 5.729923 4.677942 7.937883 6.764639 8.484563 3.913425 2.173859 5.191033 9.087826 5.993205 6.725519 6.224367 9.328864 3.436921 1.095889 7.143030 7.745863 2.179019 6.105980 4.140029 8.015022 7.704340 8.935402 5.633950 5.008669 2.516402 5.099716 9.936216 5.551421 6.938172 6.843089 10.323573 4.346895 0.000000 4.821806 2.090588 5.961791 4.736995 7.302818 6.116826 7.993736 7.352731 5.344762 3.443467 8.108298 5.585370 9.307739 8.030422 5.763674 5.997235 9.405225 6.446572 2.183786 3.854112 9.940182 7.619671 6.730899 6.924963 1.095987 3.299288 7.263408 6.156190 7.901620 4.779791 9.953774 9.035174 4.980599 5.632163 6.048367 10.121951 6.409061 2.530492 4.946437 10.987189 8.380428 7.287742 7.608959 0.000000 5.872531 2.090028 5.122592 4.800058 6.594489 5.415258 7.441148 6.832143 5.419456 3.443870 7.349453 4.865225 8.821022 7.640553 5.060376 6.732537 8.741135 5.943194 3.853792 2.183887 9.394706 7.248517 6.143699 7.577379 3.300633 1.096202 7.331765 4.548669 7.034039 3.840096 9.552456 8.718788 5.948672 4.183643 7.238026 9.431949 5.937581 4.946455 2.493027 10.483790 8.105780 6.243048 8.604552 4.172095 0.000000 6.061134 8.009691 6.242919 5.482458 6.096613 7.730858 7.396112 8.281833 3.939843 6.164580 5.223099 8.707329 7.896312 9.660146 3.443444 3.447355 5.900049 10.027002 6.656919 6.699772 7.223567 10.450383 2.182564 2.182864 7.555288 7.593513 1.095791 6.239674 4.267411 8.591868 8.955211 10.218955 7.013904 4.337795 4.357298 5.605569 10.833627 6.593754 6.712105 7.880438 11.519803 2.516707 2.515713 8.147834 8.213710 0.000000 0.2369765 0.2076277 0.1240296 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= 297 297 297 298 298 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 20100 NPrTT= 103909 LenC2= 17778 LenP2D= 56202. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 1.88D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 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= 300 300 300 300 300 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1092.17071957687 -1092.30221775323 -0.131498176354 -1092.50317638674 -0.200958633514 -1092.52014408282 -0.016967696082 -1092.53018355446 -0.010039471636 -1092.53203886029 -0.001855305828 -1092.53208180979 -0.000042949504 -1092.53210458666 -0.000022776871 -1092.53182740034 0.000277186326 -1092.53184827493 -0.000020874592 -1092.53184728788 0.000000987045 -1092.53184846786 -0.000001179975 -1092.53184849686 -0.000000029004 -1092.53184849859 -0.000000001724 -1092.53184849909 -0.000000000498 -1092.53184849904 0.000000000042 -1092.53184849916 -0.000000000120 -1092.53184850 17 1.088926957145e+03 -7.297288208369e+03 2.737505272484e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 306930 IEndB= 306930 NGot= 939524096 MDV= 939328979 LenX= 939328979 LenY= 939233674 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. 5.95462836e-01 4.61575011e-01 2.40269510e-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 8 7 6 6 6 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 0.001202773 0.029023549 -0.023074380 -0.008022983 -0.010256029 0.000946899 0.018814229 -0.005783693 0.013055504 -0.013641748 -0.004303813 -0.006290889 -0.009073732 -0.006261985 0.002104063 -0.008589207 0.008759657 0.005972576 -0.008006804 0.001184637 -0.000438341 -0.005742573 0.002028314 -0.000779185 0.019399187 -0.052119100 -0.018053908 0.049396322 0.056399267 0.009168129 0.001431134 0.007098895 0.009271723 0.004090108 -0.011870792 0.002301958 0.012565100 0.002751931 -0.002814307 0.011394096 -0.006159002 -0.002687598 -0.012320612 0.011160112 0.021683205 -0.003383115 0.022448974 -0.022351147 0.009342845 0.009462058 -0.001355797 0.009107000 -0.012452365 -0.002579549 -0.017656615 -0.010376995 -0.021993315 -0.018016130 -0.013711649 0.022797492 0.005809555 0.008821589 -0.002811021 0.003346783 -0.010580217 -0.001814957 -0.005504505 0.003156119 0.012439494 -0.001060852 0.009680488 -0.007302246 -0.016350811 -0.013550980 -0.009868861 -0.012137872 -0.013821141 0.015780453 -0.005896877 0.013331280 0.001149973 -0.008856084 0.000980988 0.005774061 -0.009326822 0.000805149 0.000085707 -0.012484108 0.003204363 0.001918973 0.006372955 -0.003630847 -0.001386497 0.006939745 0.002009202 -0.001557969 0.007145446 -0.014335837 -0.000669698 0.000063805 -0.007606084 0.003176524 0.004341418 -0.008681684 -0.001263100 -0.000220636 0.006133158 0.000053652 -0.001702756 -0.005809708 0.000336883 0.004631107 0.005272532 -0.002843163 0.005891505 0.002996056 0.003712377 0.004917845 0.003834978 -0.001340277 0.003842042 -0.004944593 -0.001211574 -0.003287167 0.001546131 0.005643629 0.000359139 0.004692058 -0.004737178 -0.004196459 -0.002614249 -0.006446076 -0.001856153 -0.003940352 0.007253612 -0.003069519 0.006029631 0.001044144 0.056399267 0.012051370 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1092.56814532491 -1092.56816247844 -0.000017153523 -1092.56816153386 0.000000944581 -1092.56816273597 -0.000001202110 -1092.56816277306 -0.000000037098 -1092.56816278564 -0.000000012574 -1092.56816278600 -0.000000000365 -1092.56816278606 -0.000000000060 -1092.56816278611 -0.000000000045 -1092.56816279 9 1.086949647566e+03 -7.188963751409e+03 2.684458339260e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 306930 IEndB= 306930 NGot= 939524096 MDV= 939328979 LenX= 939328979 LenY= 939233674 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. (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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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13232 0.85940 0.94063 0.93701 1.22039 1.17638 1.04797 0.42152 0.38296 0.34457 1.15982 0.83030 0.89566 0.74498 1.01036 0.96756 0.92950 0.26685 0.28519 -0.09373 1.17430 0.81380 0.71595 0.68819 0.86982 0.85929 0.90459 0.06188 0.12593 0.23686 1.17449 0.81365 0.72916 0.68061 0.86446 0.90291 0.73196 0.02093 0.07265 0.00613 1.17437 0.81366 0.75132 0.43041 0.88379 0.92021 0.78339 -0.13351 -0.09400 0.13612 1.17437 0.81371 0.74646 0.44968 0.89242 0.91274 0.78330 -0.05430 -0.05426 0.15951 1.17434 0.81370 0.75246 0.47083 0.91966 0.90477 0.78891 -0.09612 -0.03975 0.20103 1.17436 0.81368 0.75346 0.46446 0.91033 0.91639 0.78007 -0.07431 -0.05006 0.16785 1.17438 0.81379 0.75102 0.43983 0.81255 0.86801 0.90629 0.10542 -0.10241 -0.16605 1.17444 0.81379 0.75689 0.42146 0.83750 0.80656 0.92512 -0.01181 0.05584 -0.22134 1.17436 0.81394 0.75236 0.56991 0.93140 0.91716 0.77332 0.17602 0.05019 0.24526 1.17436 0.81394 0.75086 0.56467 0.93731 0.91517 0.76937 0.19049 0.00740 0.24433 1.17435 0.81401 0.74897 0.55412 0.92338 0.91649 0.78077 0.16498 0.08295 0.24458 1.17435 0.81401 0.74874 0.56099 0.92775 0.91531 0.77826 0.18801 0.06818 0.23631 1.17435 0.81399 0.74893 0.55892 0.80901 0.91386 0.90182 0.17594 0.08633 0.18070 1.17438 0.81398 0.75249 0.56817 0.80208 0.89134 0.91980 0.19958 0.02899 0.23225 1.17441 0.81412 0.75475 0.53163 0.89835 0.93385 0.77004 -0.00846 0.16065 0.22659 1.17441 0.81411 0.75330 0.54237 0.89867 0.93637 0.76848 0.00251 0.15371 0.22877 1.17437 0.81399 0.75127 0.56756 0.84349 0.82628 0.95104 0.06918 0.13047 0.20320 1.17434 0.81398 0.74800 0.55884 0.86954 0.83750 0.92574 0.10108 0.15903 0.14941 1.17442 0.81413 0.75477 0.53583 0.91762 0.91604 0.76857 0.10297 0.03255 0.22290 1.17442 0.81412 0.75533 0.53597 0.91142 0.92468 0.76465 0.06693 0.04957 0.23157 1.17441 0.81411 0.75289 0.54095 0.80236 0.89688 0.90739 0.22243 0.02552 0.12359 1.17441 0.81412 0.75429 0.53332 0.79425 0.90689 0.90282 0.16999 0.08890 0.08642 1.17444 0.81414 0.76810 0.50410 0.86197 0.82180 0.89451 0.19835 0.20067 0.10496 1.17442 0.81411 0.76418 0.52942 0.83414 0.82413 0.92338 0.17975 0.20822 0.12754 1.17442 0.81416 0.75492 0.54218 0.79923 0.91549 0.88713 0.20142 0.14195 0.01106 0.51076 0.24048 0.51548 0.20969 0.51585 0.21322 0.51636 0.24305 0.51594 0.24031 0.47997 0.15697 0.51836 0.24794 0.51053 0.19729 0.51592 0.25554 0.51538 0.25263 0.50887 0.21562 0.51618 0.25170 0.51598 0.25673 0.51562 0.25514 0.51605 0.25721 0.51589 0.25790 0.51620 0.24428 0.51673 0.24247 0.51574 0.25514 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 O N C C C 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 -0.463163 0.003520 -0.450606 0.003034 0.334225 0.176358 0.110160 0.143779 0.397175 0.441541 -0.403921 -0.367915 -0.404621 -0.411927 -0.363852 -0.383073 -0.255921 -0.272689 -0.330836 -0.337449 -0.239798 -0.228663 -0.260530 -0.225407 -0.343035 -0.379295 -0.241949 0.248758 0.274825 0.270937 0.240591 0.243752 0.363059 0.233700 0.292174 0.228539 0.231988 0.275505 0.232121 0.227281 0.229241 0.226736 0.226210 0.239517 0.240805 0.229121 0.00000 9.95095231e-01 4.62002893e-01 1.99650178e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.5293 1.1743 0.5075 2.8344 -159.5171 -146.9520 -152.0932 -12.2258 -4.8001 3.5063 -6.6630 5.9021 0.7609 -12.2258 -4.8001 3.5063 149.0872 56.8673 3.0515 45.6153 50.4224 -29.0740 -34.5936 -5.1928 -13.7830 -6.1631 -6097.0243 -4935.9688 -799.3260 -243.9612 -4.0923 -309.8464 15.6153 15.2970 -33.1475 -1893.2627 -1124.1397 -992.2883 105.4281 12.4231 22.3978 0 -1092.5681628 5.035E-9 3.001E-5 -4.9537723,4.3880695,0.5657028,-9.0895511,-3.5687687,2.6068173 C01 [X(C25H19N1O1)] 0.9950952 0.4620029 0.1996502 @ -0.000046067 0.000064343 0.000050841 0.000001946 0.000004220 -0.000020560 0.000153728 -0.000009340 0.000189436 -0.000038833 -0.000000573 -0.000138397 -0.000012482 -0.000009446 -0.000035874 -0.000035701 0.000038941 -0.000023756 0.000004084 -0.000005862 -0.000003914 0.000008619 -0.000002933 -0.000003582 0.000012412 -0.000065399 -0.000011588 -0.000006523 0.000049515 -0.000040514 -0.000007962 0.000003539 -0.000007854 -0.000006351 -0.000018733 -0.000006523 -0.000000452 -0.000015526 0.000006750 0.000006570 0.000008088 0.000012710 0.000007875 0.000011770 0.000013762 0.000012776 0.000029945 0.000001339 0.000007139 0.000005656 -0.000014193 0.000004800 -0.000009256 -0.000001035 -0.000007553 -0.000025443 0.000003796 -0.000022113 -0.000083392 0.000048252 -0.000016751 0.000007119 0.000007509 -0.000015398 -0.000003216 0.000011802 0.000002548 0.000008885 -0.000008091 0.000006545 -0.000018415 -0.000000232 -0.000000925 -0.000003150 0.000024640 0.000025044 0.000033705 0.000001807 -0.000010546 0.000002218 0.000001685 -0.000012721 0.000002446 -0.000033696 -0.000005420 -0.000004669 -0.000010983 0.000001767 0.000009370 0.000007207 -0.000009532 0.000005967 -0.000004172 -0.000011817 -0.000000822 -0.000004689 -0.000012162 0.000005472 0.000009487 -0.000003136 0.000016168 -0.000007665 0.000015661 -0.000012281 -0.000007323 0.000004044 -0.000005480 0.000004732 -0.000000215 0.000006657 0.000005543 0.000003991 -0.000001119 -0.000001650 -0.000005459 -0.000012800 -0.000001632 -0.000001865 -0.000001306 -0.000004225 -0.000003800 0.000001876 -0.000001870 0.000004541 -0.000004246 -0.000006485 -0.000005550 -0.000006793 -0.000000015 0.000008404 0.000003950 0.000002107 -0.000000925 0.000003173 0.000000530 0.000007766 -0.000002822 -0.000003414 330.27359999999976 AuxInfo=1/0/N:27,23,24,21,22,17,18,15,16,13,14,11,12,19,20,25,26,9,10,7,8,5,6,3,4,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(20,21)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,26.2/rA:46ON2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s3;s5;s6s7;s4;s4;s5;s6;s7;s8;s9;s9;s11;s12;s10;s10;s13s17;s14s18;s15;s16;s2s19;s2s20;s23s24;s3;s11;s12;s13;s14;s1;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000134434 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C25H19NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 330.27359999999976 0 1 AuxInfo=1/0/N:27,23,24,21,22,17,18,15,16,13,14,11,12,19,20,25,26,9,10,7,8,5,6,3,4,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(20,21)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,26.2/rA:46ON2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s3;s5;s6s7;s4;s4;s5;s6;s7;s8;s9;s9;s11;s12;s10;s10;s13s17;s14s18;s15;s16;s2s19;s2s20;s23s24;s3;s11;s12;s13;s14;s1;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14313.inp" -scrdir="/scratch/" chk=000134434-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 000134434 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 16 14 12 12 12 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 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000125 0.000034 0.029542 0.010112 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.811050e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2324.9875842697 308 724 308 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 46 46 46 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 0 330.27359999999976 AuxInfo=1/0/N:27,23,24,21,22,17,18,15,16,13,14,11,12,19,20,25,26,9,10,7,8,5,6,3,4,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(20,21)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,26.2/rA:46ON2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s3;s5;s6s7;s4;s4;s5;s6;s7;s8;s9;s9;s11;s12;s10;s10;s13s17;s14s18;s15;s16;s2s19;s2s20;s23s24;s3;s11;s12;s13;s14;s1;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.079257 0.000000 2.482987 5.280606 0.000000 1.470157 4.421517 1.588757 0.000000 3.084351 6.768300 1.536067 2.631707 0.000000 2.901669 5.505832 1.541875 2.597429 2.393171 0.000000 3.627208 7.563099 2.432195 3.605888 1.426502 2.360649 0.000000 3.527580 6.903245 2.434116 3.587950 2.357144 1.429628 1.472972 0.000000 2.410513 5.088456 2.598114 1.542756 3.074277 3.954815 4.333444 4.750625 0.000000 2.462590 2.873331 2.604388 1.550146 3.990371 3.203467 4.875042 4.501945 2.509513 0.000000 3.904080 7.582348 2.665421 3.387444 1.407155 3.781808 2.452665 3.687518 3.155217 4.800419 0.000000 3.558488 4.905411 2.677868 3.316035 3.786676 1.410003 3.693792 2.457617 4.814681 3.282896 5.155088 0.000000 4.732183 8.953320 3.774479 4.855422 2.471228 3.741627 1.411373 2.615276 5.345355 6.217680 2.857006 5.016519 0.000000 4.549869 7.664464 3.776610 4.819738 3.739541 2.471317 2.617570 1.411714 6.081288 5.547623 5.012510 2.856093 3.294899 0.000000 3.748069 5.120553 3.260317 2.572443 3.781449 4.730506 5.173853 5.633646 1.417503 3.024684 3.606444 5.513887 6.162362 7.003666 0.000000 2.682627 6.147968 3.604859 2.566012 3.620551 4.834063 4.722150 5.345639 1.414914 3.651471 3.410482 5.788845 5.470079 6.622383 2.441452 0.000000 4.939049 8.967807 3.915728 4.686079 2.435000 4.757431 2.807232 4.261151 4.433144 6.153769 1.417707 6.165831 2.454721 5.387237 4.910492 4.376334 0.000000 4.564732 5.924259 3.928106 4.613305 4.762866 2.439863 4.269029 2.814427 6.127214 4.606595 6.167122 1.418547 5.392040 2.456262 6.905145 6.981310 6.986189 0.000000 2.788421 2.451667 3.846252 2.554931 5.133642 4.201204 5.893151 5.416658 3.316006 1.416815 5.932770 4.032089 7.196284 6.295059 3.954121 4.099854 7.225198 5.145717 0.000000 3.780121 2.451698 3.067774 2.622040 4.544887 3.603360 5.459357 5.008880 3.383237 1.417483 5.328746 3.453522 6.833156 6.010690 3.346825 4.712851 6.724295 4.786207 2.416969 0.000000 5.284849 9.575242 4.347523 5.288358 2.828014 4.744960 2.430770 3.851645 5.374354 6.754666 2.464846 6.111951 1.413563 4.688194 6.041997 5.310447 1.416376 6.663709 7.773470 7.370395 0.000000 4.981911 7.231530 4.353513 5.229675 4.745046 2.829131 3.855442 2.433803 6.662147 5.580181 6.109009 2.463060 4.689030 1.413921 7.545104 7.339063 6.659748 1.415998 6.169538 5.908823 6.065260 0.000000 4.858464 6.200171 4.541044 3.873271 4.760263 6.052477 6.169393 6.830634 2.457482 4.357906 4.199571 6.907804 6.963018 8.225793 1.411705 2.823764 5.286862 8.288841 5.106555 4.654074 6.576600 8.865302 0.000000 4.091773 7.067185 4.796890 3.868067 4.638563 6.136314 5.801417 6.599301 2.453387 4.811027 4.039098 7.130501 6.365461 7.907882 2.817560 1.413319 4.802780 8.354168 5.214896 5.713393 5.919519 8.693681 2.441583 0.000000 4.183924 1.368071 4.996655 3.855985 6.390203 5.226963 7.139073 6.528470 4.532203 2.444606 7.203932 4.755287 8.484216 7.294379 4.883365 5.370282 8.536884 5.756551 1.411633 2.758483 9.101684 6.950223 5.954649 6.354028 0.000000 4.875601 1.365922 4.450060 3.900065 5.947512 4.779201 6.800433 6.208135 4.581219 2.445595 6.736483 4.295131 8.191597 7.060201 4.427488 5.835096 8.135607 5.449749 2.757902 1.413260 8.774793 6.728642 5.588858 6.755093 2.322174 0.000000 5.001986 7.099312 5.185864 4.386678 5.132238 6.661455 6.449075 7.257372 2.844053 5.105760 4.397921 7.619721 7.059400 8.633053 2.449779 2.453487 5.241481 8.938745 5.651027 5.698267 6.525203 9.384097 1.414745 1.413378 6.618662 6.659333 0.000000 3.417948 5.115559 1.106987 2.192639 2.171511 2.196378 3.169190 3.181952 2.894628 2.758516 2.984243 3.044040 4.433014 4.456337 3.051049 4.118906 4.290661 4.350982 4.153929 2.699846 4.876354 4.918654 4.324063 5.136054 5.107998 4.064980 5.226517 0.000000 4.123855 7.310863 2.966242 3.364322 2.183950 4.344605 3.452975 4.539457 2.696533 4.647273 1.093401 5.623737 3.950223 5.918386 2.805016 3.010667 2.177703 6.781817 5.782605 5.090749 3.450311 6.905347 3.196241 3.384044 6.989187 6.453030 3.471070 3.034081 0.000000 3.747372 3.893926 2.981621 3.282522 4.352272 2.186737 4.546827 3.458154 4.735779 2.748006 5.626386 1.093347 5.923932 3.949274 5.273852 5.841499 6.782912 2.176689 3.425873 2.658769 6.910251 3.447914 6.685314 7.141660 3.911377 3.287728 7.510631 3.105484 5.905984 0.000000 5.435397 9.655505 4.617543 5.708667 3.467505 4.268279 2.186831 2.929455 6.331830 7.001410 3.952761 5.381337 1.095823 3.117207 7.204462 6.430114 3.448907 5.474581 7.909160 7.618804 2.182617 4.520966 8.041949 7.363235 9.170083 8.931522 8.119086 5.299353 5.045919 6.383186 0.000000 5.306484 8.740600 4.618045 5.681865 4.265487 3.467453 2.930553 2.185436 6.829841 6.542478 5.377822 3.951703 3.116261 1.095625 7.782514 7.225792 5.470395 3.449511 7.277506 7.053531 4.519972 2.182283 8.926722 8.450777 8.325286 8.138100 9.232322 5.315556 6.378611 5.044851 2.583837 0.000000 0.993458 5.197226 2.520464 2.009370 3.184244 2.365383 3.370058 2.919203 3.266855 2.759927 4.263786 2.860332 4.525241 3.748024 4.524010 3.643355 5.217114 3.689358 3.070748 3.946228 5.324707 4.064332 5.722037 5.054351 4.357182 4.989171 5.946804 3.519506 4.670604 3.217417 5.075466 4.545880 0.000000 4.173531 4.608465 3.204899 2.785658 3.999283 4.577654 5.354320 5.633193 2.187283 2.836372 4.024683 5.192992 6.451124 6.961477 1.095515 3.440070 5.389923 6.607698 3.929981 2.680971 6.456242 7.370509 2.165543 3.912810 4.656084 3.709174 3.434607 2.665227 3.300620 4.822399 7.462959 7.813916 4.790919 0.000000 2.249083 6.459596 3.766954 2.742621 3.683050 4.726744 4.508001 5.066934 2.162761 3.915428 3.672695 5.665391 5.182795 6.221209 3.425319 1.092293 4.464075 6.712762 4.175689 5.155518 5.150564 6.951887 3.915944 2.186590 5.521569 6.268107 3.448275 4.519599 3.580748 5.841624 6.034842 6.755110 3.150010 4.336441 0.000000 5.755827 9.688294 4.828458 5.458379 3.426458 5.795400 3.902843 5.354949 4.933893 6.908299 2.176664 7.199295 3.443951 6.476231 5.236633 4.720892 1.095648 8.064147 7.962497 7.454546 2.178107 7.754495 5.325411 4.827581 9.263951 8.850113 5.131415 5.096367 2.498508 7.759377 4.349698 6.519677 6.143932 5.791101 4.913170 0.000000 5.333060 5.880403 4.841985 5.375348 5.801450 3.431311 5.362832 3.909866 6.908295 5.093191 7.201066 2.178094 6.480919 3.445650 7.631923 7.806865 8.064426 1.095460 5.452330 5.138503 7.758523 2.178714 9.036544 9.185842 5.815525 5.533058 9.740656 5.164722 7.758805 2.497848 6.523497 4.350360 4.463008 7.256683 7.547369 9.136956 0.000000 2.409956 3.431849 4.157281 2.733808 5.229554 4.478757 5.896714 5.498827 3.382369 2.174760 5.981671 4.448221 7.099949 6.334752 4.297875 3.793827 7.167017 5.441198 1.093340 3.414755 7.655167 6.299719 5.334735 4.931766 2.184467 3.850841 5.608389 4.693030 5.897339 4.054856 7.775159 7.232894 2.770908 4.528960 3.631644 7.888675 5.807570 0.000000 4.217754 3.416245 2.802331 2.887315 4.180026 3.442615 5.127515 4.780404 3.545988 2.201868 4.900872 3.473299 6.459670 5.835807 3.287529 4.952379 6.274967 4.817796 3.431125 1.095156 6.942883 5.841755 4.572355 5.883581 3.851543 2.162873 5.736023 2.078357 4.660371 2.837748 7.268277 6.842682 4.353424 2.428694 5.482643 6.985727 5.261664 4.352439 0.000000 6.273796 10.665682 5.442256 6.356120 3.923727 5.777277 3.427543 4.775458 6.375297 7.837221 3.452903 7.117619 2.178320 5.431054 7.022535 6.185397 2.178699 7.566516 8.826990 8.465245 1.095802 6.838494 7.442519 6.666793 10.168964 9.870258 7.280816 5.955256 4.347313 7.955402 2.513984 5.072343 6.303743 7.473812 5.981751 2.502746 8.656260 8.659914 8.025287 0.000000 5.956200 8.060925 5.448016 6.294540 5.776489 3.924820 4.777886 3.429325 7.734563 6.593421 7.113991 3.451487 5.429904 2.177769 8.637433 8.366872 7.561521 2.177809 7.085187 6.901817 6.836839 1.095751 9.957621 9.727025 7.786184 7.625734 10.455418 5.999172 7.950127 4.345165 5.070893 2.512160 5.005117 8.457138 7.920532 8.651270 2.503164 7.178764 6.855113 7.510474 0.000000 5.850262 6.547344 5.275401 4.745353 5.535595 6.783050 6.960668 7.610425 3.446575 5.040839 4.926252 7.578456 7.744739 9.007404 2.174033 3.919509 5.973968 8.980067 5.821254 5.065057 7.308343 9.612175 1.095778 3.437421 6.497386 5.859051 2.181489 4.859384 3.868750 7.279149 8.832698 9.725732 6.673666 2.484664 5.011657 5.921101 9.688323 6.175957 4.869869 8.147144 10.707859 0.000000 4.692759 7.962538 5.663778 4.738811 5.346518 6.915732 6.370422 7.236932 3.442118 5.729923 4.677942 7.937883 6.764640 8.484562 3.913425 2.173858 5.191033 9.087826 5.993204 6.725519 6.224367 9.328864 3.436921 1.095888 7.143029 7.745864 2.179019 6.105980 4.140029 8.015022 7.704340 8.935402 5.633950 5.008669 2.516402 5.099716 9.936215 5.551421 6.938172 6.843089 10.323572 4.346895 0.000000 4.821806 2.090588 5.961791 4.736995 7.302819 6.116826 7.993736 7.352732 5.344762 3.443467 8.108299 5.585370 9.307739 8.030422 5.763673 5.997236 9.405225 6.446573 2.183786 3.854111 9.940182 7.619671 6.730899 6.924963 1.095987 3.299288 7.263408 6.156191 7.901620 4.779792 9.953774 9.035174 4.980600 5.632163 6.048367 10.121951 6.409061 2.530492 4.946437 10.987189 8.380428 7.287742 7.608959 0.000000 5.872530 2.090027 5.122591 4.800057 6.594488 5.415257 7.441148 6.832142 5.419456 3.443869 7.349453 4.865224 8.821022 7.640552 5.060376 6.732537 8.741134 5.943194 3.853792 2.183887 9.394705 7.248516 6.143699 7.577379 3.300633 1.096201 7.331765 4.548669 7.034038 3.840096 9.552455 8.718787 5.948672 4.183643 7.238026 9.431949 5.937580 4.946455 2.493026 10.483790 8.105779 6.243047 8.604551 4.172094 0.000000 6.061135 8.009692 6.242920 5.482459 6.096612 7.730858 7.396112 8.281834 3.939843 6.164580 5.223099 8.707329 7.896312 9.660145 3.443444 3.447355 5.900048 10.027002 6.656919 6.699773 7.223567 10.450383 2.182564 2.182864 7.555288 7.593514 1.095791 6.239674 4.267411 8.591868 8.955211 10.218956 7.013904 4.337795 4.357298 5.605569 10.833626 6.593755 6.712105 7.880438 11.519802 2.516707 2.515713 8.147834 8.213710 0.000000 C25H19NO 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 0 330.27359999999976 AuxInfo=1/0/N:27,23,24,21,22,17,18,15,16,13,14,11,12,19,20,25,26,9,10,7,8,5,6,3,4,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(20,21)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,26.2/rA:46ON2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s3;s5;s6s7;s4;s4;s5;s6;s7;s8;s9;s9;s11;s12;s10;s10;s13s17;s14s18;s15;s16;s2s19;s2s20;s23s24;s3;s11;s12;s13;s14;s1;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2369765 0.2076277 0.1240296 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 20100 NPrTT= 103909 LenC2= 17778 LenP2D= 56202. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 1.88D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 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= 299 300 300 300 300 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1092.24482014005 -1092.34959551009 -0.104775370044 -1092.51772955201 -0.168134041919 -1092.15591686830 0.361812683708 -1092.52922622456 -0.373309356261 -1092.56796842504 -0.038742200475 -1092.56813940711 -0.000170982073 -1092.56818815154 -0.000048744432 -1092.56814675999 0.000041391550 -1092.56816709734 -0.000020337343 -1092.56816267780 0.000004419540 -1092.56816801631 -0.000005338514 -1092.56816817014 -0.000000153830 -1092.56816817238 -0.000000002242 -1092.56816817268 -0.000000000296 -1092.56816817279 -0.000000000110 -1092.56816817275 0.000000000042 -1092.56816817 17 1.086949606304e+03 -7.188963756990e+03 2.684458398244e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 307438 IEndB= 307438 NGot= 939524096 MDV= 939328471 LenX= 939328471 LenY= 939233166 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 939523324 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 790000000 NMat= 141 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.99D-14 1.00D-09 XBig12= 7.96D+02 1.75D+01. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.99D-14 1.00D-09 XBig12= 1.27D+02 1.62D+00. 138 vectors produced by pass 2 Test12= 1.99D-14 1.00D-09 XBig12= 7.19D-01 6.95D-02. 138 vectors produced by pass 3 Test12= 1.99D-14 1.00D-09 XBig12= 6.16D-04 2.33D-03. 109 vectors produced by pass 4 Test12= 1.99D-14 1.00D-09 XBig12= 1.59D-07 4.50D-05. 14 vectors produced by pass 5 Test12= 1.99D-14 1.00D-09 XBig12= 1.70D-11 2.78D-07. 3 vectors produced by pass 6 Test12= 1.99D-14 1.00D-09 XBig12= 5.79D-15 3.85D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 678 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 271.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 285.846 -9.421 346.265 -23.407 -4.396 182.787 516.363 -32.041 668.173 -80.567 -6.528 399.264 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10737.500S 2017-07-12T23:51:23.000+02:00 -18.76933 -14.00128 -9.98971 -9.94089 -9.93846 -9.93814 -9.93349 -9.92305 -9.92267 -9.92155 -9.92074 -9.91606 -9.91591 -9.91551 -9.91539 -9.91474 -9.91468 -9.91415 -9.91064 -9.90953 -9.90945 -9.90941 -9.90896 -9.90786 -9.90724 -9.90504 -9.90205 -0.94602 -0.86691 -0.81614 -0.78383 -0.77264 -0.75437 -0.73252 -0.70567 -0.69654 -0.69313 -0.67742 -0.67659 -0.65239 -0.64903 -0.60832 -0.58088 -0.57360 -0.56295 -0.54813 -0.53627 -0.53213 -0.52310 -0.51783 -0.48020 -0.47149 -0.46541 -0.45138 -0.44536 -0.43563 -0.43094 -0.41992 -0.41780 -0.40928 -0.40085 -0.39695 -0.39143 -0.38752 -0.38568 -0.37999 -0.37774 -0.37443 -0.36472 -0.35770 -0.35438 -0.34287 -0.32884 -0.32824 -0.32134 -0.31907 -0.31397 -0.31077 -0.30581 -0.29751 -0.29331 -0.28600 -0.26291 -0.25802 -0.24572 -0.23957 -0.23461 -0.23013 -0.22238 -0.22143 -0.20446 -0.20170 -0.07213 -0.06978 -0.05852 -0.05249 -0.03980 -0.03684 -0.03404 -0.00467 0.04585 0.06320 0.07121 0.07955 0.08380 0.09179 0.09590 0.10097 0.11086 0.11258 0.11570 0.12454 0.12648 0.12799 0.12866 0.13464 0.13696 0.13941 0.14494 0.14618 0.15188 0.16406 0.16667 0.16860 0.17067 0.17369 0.18284 0.19257 0.19996 0.20317 0.20740 0.21265 0.21974 0.22527 0.23870 0.24253 0.24555 0.24866 0.25292 0.25644 0.26014 0.26640 0.26960 0.27283 0.27765 0.27873 0.27933 0.28300 0.28860 0.29435 0.30139 0.30849 0.31321 0.31842 0.32484 0.32855 0.33059 0.33968 0.34216 0.34597 0.34915 0.35264 0.35635 0.35993 0.36486 0.36654 0.36763 0.37237 0.37877 0.38252 0.38627 0.38993 0.39445 0.39735 0.40029 0.40371 0.41016 0.41670 0.41870 0.42195 0.42864 0.43491 0.43828 0.44148 0.44536 0.45355 0.45609 0.45965 0.46647 0.47903 0.48519 0.48782 0.49576 0.50708 0.50809 0.51476 0.51957 0.53496 0.53825 0.54241 0.56702 0.56730 0.57309 0.58959 0.59234 0.59780 0.60406 0.60631 0.60889 0.61317 0.61773 0.62337 0.62825 0.63908 0.64303 0.65155 0.65325 0.67019 0.67439 0.68609 0.69813 0.70610 0.71249 0.72570 0.74241 0.76015 0.77052 0.77338 0.79061 0.80582 0.81847 0.84426 0.85100 0.87116 0.89931 0.90204 0.91227 0.92629 0.93171 0.93852 0.94401 0.94657 0.95220 0.97039 0.97768 0.98792 0.99565 1.01890 1.02412 1.02726 1.03697 1.06048 1.07066 1.07559 1.09081 1.13098 1.13395 1.13903 1.16037 1.17632 1.17767 1.20522 1.20783 1.22125 1.22502 1.24889 1.27911 1.28546 1.31151 1.32059 1.34383 1.36259 1.38948 1.39969 1.43797 1.47641 1.49522 1.50429 1.52412 1.54627 1.83663 22.27743 22.34398 22.41848 22.44787 22.51245 22.53452 22.55292 22.55869 22.57568 22.59540 22.60449 22.62910 22.65113 22.66112 22.67711 22.67854 22.68947 22.71076 22.71788 22.72908 22.74179 22.75275 22.78597 22.79860 22.81913 31.50919 41.58821 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 O N C C C 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 -0.463120 0.003536 -0.450335 0.002952 0.334250 0.176131 0.110141 0.143723 0.397059 0.441566 -0.403901 -0.367874 -0.404616 -0.411915 -0.363810 -0.383056 -0.255895 -0.272682 -0.330806 -0.337473 -0.239805 -0.228666 -0.260493 -0.225427 -0.343063 -0.379306 -0.241950 0.248722 0.274834 0.270965 0.240585 0.243748 0.363076 0.233683 0.292180 0.228525 0.231988 0.275521 0.232108 0.227284 0.229239 0.226721 0.226218 0.239517 0.240797 0.229121 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 27 O N C C C C C C C C C C C C C C C C C C C C C C C C C -0.100044 0.003536 -0.201613 0.002952 0.334250 0.176131 0.110141 0.143723 0.397059 0.441566 -0.129067 -0.096909 -0.164031 -0.168167 -0.130126 -0.090876 -0.027371 -0.040694 -0.055285 -0.105365 -0.012521 0.000574 -0.033772 0.000791 -0.103546 -0.138508 -0.012829 0.00000 -1.00148052e+00 4.40551450e-01 -2.16013727e-01 2.85846076e+02 -9.42052249e+00 3.46265276e+02 -2.34067806e+01 -4.39566473e+00 1.82786858e+02 -4.2265 -2.4548 -0.0006 -0.0004 0.0001 6.2721 28.2174 39.7617 47.9494 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.1460 39.7440 47.9015 58.8534 61.5156 80.2388 102.2910 125.3334 145.7919 171.1019 209.4338 215.4278 251.5099 255.1184 281.7590 292.3552 295.2275 353.5303 366.3944 383.1683 402.5394 407.6976 428.7669 449.8222 454.5590 476.0027 497.7538 508.1662 545.7274 566.3995 577.1086 617.0324 618.3816 629.5737 639.8833 661.8647 665.5517 704.9545 705.4692 736.0626 745.1764 749.8510 756.2755 764.3096 796.2746 799.8835 821.4295 825.3037 851.9004 856.6564 882.9498 887.2702 896.1155 920.2902 927.8015 950.4279 958.5993 961.2910 963.1937 971.2040 982.6332 987.6625 989.7501 991.4007 993.3425 997.5751 1002.9319 1022.2264 1027.9764 1030.1107 1034.9639 1063.1788 1083.8040 1092.5059 1102.2351 1111.6311 1150.5994 1152.0959 1168.8443 1171.4734 1173.0326 1186.1156 1187.2141 1189.5081 1195.1466 1216.9407 1236.3736 1248.1282 1292.9638 1298.7418 1307.0906 1308.4903 1324.4544 1329.3241 1376.0694 1381.7231 1399.2899 1403.8272 1434.7830 1437.7861 1443.0041 1461.8896 1468.1903 1481.6219 1483.9364 1547.7978 1576.5526 1587.3247 1591.1272 1592.6032 1610.5817 1613.5383 1619.9208 3004.2517 3122.3751 3123.9336 3124.0387 3127.3421 3132.8315 3133.8497 3136.6967 3140.4075 3145.1735 3147.2212 3153.6819 3155.6346 3161.3791 3168.6056 3169.7976 3175.0225 3185.4718 3517.1406 5.5963 4.5729 4.8658 5.0076 4.2016 4.5210 4.6057 4.6018 5.6733 4.6347 4.8229 4.9562 4.7564 5.5105 5.3306 4.4567 5.0176 5.6376 1.7036 1.4961 2.8381 5.1457 3.4358 3.1936 4.4715 4.6518 3.9000 4.9304 4.5523 3.6309 4.9604 6.4048 6.9470 5.4052 5.3408 6.9530 5.4570 2.0087 3.7350 4.5665 1.6970 3.1629 1.4647 2.0988 2.4876 2.1073 2.9671 2.3541 2.8214 1.3208 1.4853 1.4373 1.2583 2.2693 2.0165 2.0216 1.4544 2.5501 3.3735 1.4905 1.4040 1.4386 1.4194 4.3960 1.3397 6.6222 1.3689 5.2880 2.3303 2.2248 2.0050 2.1474 1.6116 1.7092 2.0300 1.8274 1.9095 1.4704 1.2552 1.2602 1.0576 1.9737 1.9799 1.8543 1.2354 1.3999 1.4712 1.8479 2.8907 1.7387 1.8089 1.8840 1.4947 1.4291 9.0484 8.6171 1.9214 4.0135 2.2171 2.2329 2.6164 1.9141 2.5309 2.4692 3.3077 7.3376 5.6217 6.4152 6.2196 6.9078 6.0064 7.1961 6.9806 1.0818 1.0870 1.0848 1.0853 1.0856 1.0883 1.0900 1.0905 1.0905 1.0943 1.0962 1.0955 1.0952 1.0995 1.0982 1.0982 1.0951 1.0946 1.0651 0.0026 0.0043 0.0066 0.0102 0.0094 0.0171 0.0284 0.0426 0.0710 0.0799 0.1246 0.1355 0.1773 0.2113 0.2493 0.2244 0.2577 0.4151 0.1347 0.1294 0.2710 0.5039 0.3722 0.3807 0.5444 0.6210 0.5693 0.7501 0.7988 0.6863 0.9734 1.4367 1.5652 1.2623 1.2884 1.7946 1.4242 0.5881 1.0952 1.4577 0.5552 1.0478 0.4936 0.7224 0.9293 0.7944 1.1795 0.9447 1.2064 0.5711 0.6823 0.6667 0.5953 1.1324 1.0227 1.0759 0.7874 1.3884 1.8440 0.8283 0.7988 0.8268 0.8192 2.5457 0.7788 3.8828 0.8113 3.2556 1.4509 1.3909 1.2653 1.4302 1.1154 1.2020 1.4531 1.3305 1.4894 1.1499 1.0104 1.0190 0.8574 1.6360 1.6442 1.5459 1.0397 1.2215 1.3250 1.6961 2.8472 1.7279 1.8208 1.9005 1.5448 1.4879 10.0949 9.6929 2.2166 4.6602 2.6891 2.7196 3.2099 2.4101 3.2143 3.1936 4.2915 10.3569 8.2326 9.5234 9.2773 10.3229 9.1797 11.0383 10.7926 5.7528 6.2440 6.2377 6.2409 6.2554 6.2934 6.3073 6.3215 6.3366 6.3777 6.3970 6.4196 6.4259 6.4742 6.4961 6.5015 6.5041 6.5442 7.7629 0.0724 0.0467 0.0323 0.1441 0.0777 0.7777 0.9425 0.0174 1.6087 0.7216 1.2234 2.5336 1.4547 2.8149 0.6784 0.2852 4.4622 4.3140 52.7763 85.2367 2.5210 2.1357 6.5127 0.5371 8.5954 5.9023 2.2259 0.8392 1.2295 0.5361 4.8758 0.0524 9.6005 41.0870 13.3392 1.8209 10.8250 51.3169 10.2514 5.7755 1.1441 6.7932 169.1632 14.7181 23.1505 1.9466 9.1628 20.7079 5.4240 0.4542 0.1834 3.7984 0.5931 6.9012 12.0786 7.1527 1.1181 3.2398 6.2300 2.7817 0.8574 0.5211 0.0970 0.8201 0.4464 1.9785 3.1709 17.6280 9.0232 10.1394 5.5066 8.2777 2.3873 0.5054 4.3983 0.2854 30.0110 2.1384 1.0002 1.9967 0.3371 6.2814 5.8203 1.3858 3.4636 0.8958 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