Gaussian 09 GINC-KIMIK2077 CBGUSER 000216370 EM64L-G09RevD.01 22-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 344.2802999999997 0 1 AuxInfo=1/0/N:19,27,13,28,25,26,18,17,23,24,12,11,20,21,15,16,22,14,10,8,7,5,9,6,4,3,2,1/E:(5,6)(9,10)(13,14)(15,16)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,26.2/rA:50ONN2CC3C3C3C3C3C3C3C3CC3C3C3C3C3CC3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1;s4;s2s5;s4;s6s7;s3s5;s4;s7;s8;s2;s9;s10;s10;s11;s12s17;s13;s15;s16;s20s21;s14;s14;s23;s24;s22;s25s26;s11;s12;s13;s13;s1;s15;s16;s17;s18;s19;s19;s19;s20;s21;s23;s24;s25;s26;s27;s27;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19077.inp" -scrdir="/scratch/" chk=000216370.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000216370 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 16 14 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 1 1 1 15.9949146 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 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 0 2 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 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 1 1 2 2 2 3 4 4 4 5 5 6 7 7 8 9 10 10 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 19 19 19 20 20 21 21 22 23 23 24 24 25 25 26 26 27 27 27 28 4 33 3 6 13 9 5 7 10 6 9 8 8 11 12 14 15 16 17 29 18 30 19 31 32 23 24 20 34 21 35 18 36 37 38 39 40 22 41 22 42 27 25 43 26 44 28 45 28 46 47 48 49 50 1.4378 0.9821 1.3635 1.3743 1.4804 1.3888 1.5073 1.5509 1.5104 1.427 1.4132 1.4558 1.4354 1.3785 1.3827 1.4629 1.4018 1.402 1.4124 1.0898 1.4109 1.0859 1.5246 1.1149 1.1187 1.4063 1.4062 1.3955 1.0907 1.3954 1.0927 1.3913 1.0892 1.0894 1.1 1.0968 1.0982 1.4044 1.0876 1.4042 1.0875 1.4946 1.3962 1.0955 1.3966 1.0909 1.3988 1.0886 1.3986 1.0882 1.0981 1.1 1.0981 1.0879 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 3 3 6 2 1 1 1 5 5 7 4 4 6 2 2 5 4 4 8 6 6 7 3 3 5 4 4 15 7 7 17 8 8 18 2 2 2 19 19 31 9 9 23 10 10 20 10 10 21 11 11 18 12 12 17 13 13 13 38 38 39 15 15 22 16 16 22 20 20 21 14 14 25 14 14 26 23 23 28 24 24 28 22 22 22 47 47 48 25 25 26 1 2 2 2 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 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 27 27 27 28 28 28 33 6 13 13 9 5 7 10 7 10 10 6 9 9 5 8 8 8 11 11 7 12 12 5 14 14 15 16 16 17 29 29 18 30 30 19 31 32 31 32 32 23 24 24 20 34 34 21 35 35 18 36 36 17 37 37 38 39 40 39 40 40 22 41 41 22 42 42 21 27 27 25 43 43 26 44 44 28 45 45 28 46 46 47 48 49 48 49 49 26 50 50 110.2257 110.7828 120.8852 128.286 107.6563 111.1465 109.8464 106.0329 101.2412 116.0036 112.5779 110.3307 143.37 106.2992 106.8269 142.3815 110.777 111.3931 128.3352 120.2716 106.2476 132.6112 121.1394 108.4317 122.5137 129.0521 120.2776 120.0132 119.7029 118.5736 120.8853 120.5411 118.0138 121.5714 120.4148 110.8842 108.3808 108.6852 111.0529 110.4913 107.2306 119.6786 120.6788 119.6427 120.1209 119.9535 119.9247 120.2064 119.4348 120.3551 120.9698 119.0365 119.9936 121.0316 119.0328 119.9356 111.4916 110.9835 112.2523 107.3094 106.8478 107.7029 120.3074 119.668 120.0239 120.2294 119.7087 120.0617 119.4327 120.2716 120.2923 119.9503 120.0478 120.0018 120.0115 119.7916 120.1967 120.2762 119.6959 120.0278 120.2045 119.8004 119.9951 112.2806 110.6447 112.2874 107.2156 106.9077 107.2129 119.9145 120.0421 120.0434 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 33 33 33 6 13 3 3 13 13 3 3 3 6 6 6 2 2 1 1 7 7 10 10 1 1 5 5 10 10 1 1 5 5 7 7 4 4 9 9 4 4 6 6 2 2 5 5 4 4 11 11 4 4 8 8 6 6 7 7 3 3 5 5 4 4 16 16 4 4 15 15 7 7 29 29 8 8 30 30 2 2 2 31 31 31 32 32 32 9 9 24 24 9 9 23 23 10 10 34 34 10 10 35 35 11 11 36 36 15 15 41 41 16 16 42 42 20 20 20 21 21 21 14 14 43 43 14 14 44 44 23 23 45 45 24 24 46 46 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 4 4 4 3 3 6 6 6 6 13 13 13 13 13 13 9 9 5 5 5 5 5 5 7 7 7 7 7 7 10 10 10 10 10 10 6 6 6 6 9 9 9 9 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 23 23 23 23 24 24 24 24 20 20 20 20 21 21 21 21 18 18 18 18 22 22 22 22 22 22 22 22 27 27 27 27 27 27 25 25 25 25 26 26 26 26 28 28 28 28 28 28 28 28 5 7 10 9 9 5 8 5 8 19 31 32 19 31 32 5 14 6 9 6 9 6 9 8 11 8 11 8 11 15 16 15 16 15 16 2 8 2 8 3 14 3 14 7 12 7 12 6 12 6 12 17 29 17 29 18 30 18 30 23 24 23 24 20 34 20 34 21 35 21 35 18 36 18 36 17 37 17 37 38 39 40 38 39 40 38 39 40 25 43 25 43 26 44 26 44 22 41 22 41 22 42 22 42 12 37 12 37 21 27 21 27 20 27 20 27 47 48 49 47 48 49 28 45 28 45 28 46 28 46 26 50 26 50 25 50 25 50 45.5608 -65.6515 172.4495 -0.5947 -178.3239 0.4729 178.8366 177.99 -3.6463 106.0373 -131.826 -15.6017 -71.2576 50.8791 167.1034 0.4744 -179.0053 -117.6216 62.1936 -1.0054 178.8097 121.1687 -59.0162 118.4905 -61.482 0.9242 -179.0482 -123.5996 56.4279 -158.5859 22.3227 -34.6811 146.2275 81.2784 -97.813 179.7197 0.788 -0.1653 -179.0971 179.9925 -0.5724 -0.1881 179.247 -178.4875 1.0147 -0.1628 179.3394 -0.5092 179.9189 179.4658 -0.1061 179.9631 -0.0884 -0.0072 179.9413 -179.3323 0.5842 0.1093 -179.9742 164.28 -15.716 -15.0844 164.9196 -178.9038 1.4479 0.1904 -179.4579 179.0407 -1.6605 -0.0559 179.2429 0.1136 -179.9904 -179.835 0.061 -0.0025 179.994 -179.92 0.0765 -61.6177 178.812 58.2273 177.8177 58.2474 -62.3373 58.9561 -60.6142 178.8011 179.8158 -0.0809 -0.1882 179.9152 -179.8751 0.257 0.1289 -179.7391 -0.2339 -179.9397 179.4146 -0.2913 -0.0355 179.8114 -179.3278 0.5191 -0.1107 179.8928 179.9943 -0.0022 0.1414 179.4765 179.8462 -0.8187 -0.0067 -179.3416 -179.853 0.812 150.3879 -89.865 29.8831 -30.2827 89.4643 -150.7876 0.1135 -179.7943 -179.9898 0.1024 0.0056 179.994 179.8729 -0.1386 0.0215 -179.9694 179.929 -0.0619 -0.0813 179.9096 179.9303 -0.0788 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 294 300 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 22578 NPrTT= 116094 LenC2= 19579 LenP2D= 60477. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 2.79D-04 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 294 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00000 0.00102 0.00240 0.00442 0.00863 0.01087 0.01198 0.01275 0.01338 0.01451 0.01523 0.01592 0.01694 0.01761 0.01808 0.01905 0.02016 0.02029 0.02062 0.02073 0.02077 0.02081 0.02082 0.02093 0.02100 0.02101 0.02106 0.02111 0.02113 0.02116 0.02122 0.02124 0.02145 0.02188 0.02215 0.02307 0.03007 0.03374 0.04211 0.04648 0.05413 0.05597 0.05725 0.07061 0.07184 0.07251 0.07922 0.09466 0.10087 0.12605 0.12684 0.15040 0.15761 0.15929 0.15960 0.15973 0.15994 0.15998 0.16000 0.16000 0.16000 0.16000 0.16001 0.16002 0.16004 0.16018 0.16030 0.16043 0.16078 0.16238 0.17053 0.21460 0.21765 0.21993 0.21998 0.22033 0.22077 0.22243 0.22674 0.22789 0.23662 0.23880 0.23907 0.24449 0.24875 0.25040 0.25099 0.25550 0.27409 0.28435 0.29966 0.30863 0.31845 0.32113 0.32168 0.32840 0.33587 0.33689 0.33825 0.33879 0.33974 0.34034 0.34238 0.34480 0.34675 0.34743 0.34828 0.34880 0.34909 0.34923 0.34988 0.35034 0.35067 0.35100 0.35223 0.35291 0.35997 0.36339 0.36561 0.37782 0.40627 0.41133 0.41227 0.41561 0.41586 0.41752 0.42813 0.44003 0.44605 0.44680 0.45176 0.45333 0.45584 0.45718 0.45966 0.46119 0.46708 0.47094 0.47824 0.48050 0.50712 0.52860 0.58345 1.83035 RFO could not converge Lambda in 999 iterations. 1 2 0.00000281 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 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 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 2.80718 1.87366 2.64500 2.59731 2.77878 2.62465 2.88183 2.95324 2.90207 2.65694 2.70234 2.76759 2.70805 2.64573 2.66359 2.78635 2.67553 2.67416 2.68575 2.06926 2.67936 2.07032 2.91473 2.08865 2.08247 2.68664 2.68820 2.66404 2.07078 2.66959 2.06687 2.67370 2.07019 2.07048 2.08513 2.08817 2.08753 2.68257 2.07356 2.67839 2.07329 2.87086 2.66697 2.06928 2.66307 2.06857 2.67231 2.07099 2.67608 2.07139 2.08612 2.09315 2.08830 2.07119 1.87866 1.93626 2.08154 2.26366 1.84439 1.97456 1.93332 1.84859 1.75552 2.01491 1.93828 1.92423 2.50660 1.85217 1.88003 2.45141 1.95162 1.94844 2.23181 2.10293 1.84444 2.33152 2.10718 1.91189 2.09332 2.27786 2.10712 2.10154 2.07322 2.07545 2.10169 2.10603 2.06805 2.11987 2.09527 1.96444 1.89088 1.85372 1.93358 1.93122 1.88657 2.10591 2.10075 2.07651 2.10360 2.08864 2.09083 2.10101 2.07705 2.10468 2.10471 2.08964 2.08881 2.10800 2.08661 2.08858 1.92627 1.91971 1.94408 1.89205 1.89179 1.88868 2.11565 2.08479 2.08271 2.11704 2.08345 2.08268 2.05580 2.10937 2.11798 2.09944 2.09127 2.09236 2.10325 2.07215 2.10779 2.10244 2.08571 2.09503 2.09915 2.09022 2.09382 1.94646 1.93956 1.94480 1.87448 1.88533 1.86974 2.08555 2.09889 2.09874 0.88588 -1.07003 3.10982 -0.00604 -3.09065 0.00730 3.12946 3.08428 -0.07675 1.69077 -2.44820 -0.42504 -1.38164 0.76258 2.78573 0.00243 -3.12523 -2.09234 1.07437 -0.02982 3.13689 2.05727 -1.05921 2.12013 -1.02016 0.02766 -3.11263 -2.11393 1.02897 -2.75977 0.43732 -0.56024 2.63685 1.42331 -1.66278 -3.13156 0.02336 -0.00547 -3.13374 3.11891 -0.03857 0.00184 3.12755 -3.12624 0.00499 -0.00459 3.12664 -0.01565 3.13467 3.12475 -0.00811 3.13863 -0.00893 -0.00155 3.13407 -3.11987 0.02137 0.01012 -3.13183 2.97458 -0.15943 -0.14974 2.99943 -3.08921 0.06875 -0.00224 -3.12746 3.09402 -0.07935 0.00686 3.11668 0.00897 -3.13953 -3.12663 0.00805 -0.00269 3.14047 3.13925 -0.00077 -1.03953 -3.12640 1.06277 3.12357 1.03671 -1.05731 1.03143 -1.05543 3.13373 3.14028 -0.01752 -0.00880 3.11660 3.14109 -0.00166 0.00696 -3.13580 0.00194 -3.13029 3.12715 -0.00509 -0.01137 3.12640 -3.12069 0.01708 -0.00692 3.13310 3.14158 -0.00158 -0.00606 3.12612 3.12618 -0.02482 0.01076 -3.12138 -3.12702 0.02404 2.83014 -1.36208 0.72178 -0.32120 1.76976 -2.42957 0.00427 -3.14008 -3.12111 0.01772 -0.00055 3.13963 -3.14096 -0.00077 0.00222 -3.14147 -3.13659 0.00290 -0.00408 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2.10591 2.10075 2.07651 2.10360 2.08864 2.09083 2.10101 2.07705 2.10468 2.10470 2.08965 2.08881 2.10800 2.08661 2.08858 1.92627 1.91971 1.94408 1.89205 1.89179 1.88868 2.11565 2.08479 2.08271 2.11704 2.08345 2.08268 2.05580 2.10937 2.11798 2.09944 2.09127 2.09236 2.10325 2.07214 2.10779 2.10244 2.08571 2.09503 2.09915 2.09022 2.09382 1.94646 1.93955 1.94480 1.87448 1.88533 1.86974 2.08555 2.09889 2.09874 0.88588 -1.07003 3.10982 -0.00604 -3.09065 0.00731 3.12946 3.08428 -0.07675 1.69077 -2.44820 -0.42504 -1.38164 0.76258 2.78574 0.00243 -3.12523 -2.09234 1.07437 -0.02982 3.13689 2.05727 -1.05921 2.12013 -1.02016 0.02766 -3.11263 -2.11393 1.02897 -2.75977 0.43732 -0.56024 2.63685 1.42331 -1.66278 -3.13156 0.02336 -0.00548 -3.13374 3.11891 -0.03857 0.00184 3.12755 -3.12624 0.00499 -0.00459 3.12664 -0.01565 3.13467 3.12475 -0.00811 3.13863 -0.00893 -0.00155 3.13407 -3.11987 0.02137 0.01012 -3.13183 2.97458 -0.15943 -0.14975 2.99943 -3.08921 0.06875 -0.00224 -3.12746 3.09402 -0.07935 0.00686 3.11668 0.00897 -3.13953 -3.12663 0.00805 -0.00269 3.14047 3.13925 -0.00077 -1.03953 -3.12640 1.06277 3.12357 1.03671 -1.05731 1.03143 -1.05543 3.13373 3.14028 -0.01752 -0.00880 3.11659 3.14109 -0.00166 0.00696 -3.13580 0.00194 -3.13029 3.12715 -0.00509 -0.01137 3.12640 -3.12069 0.01708 -0.00692 3.13310 3.14158 -0.00158 -0.00606 3.12612 3.12618 -0.02482 0.01076 -3.12138 -3.12702 0.02404 2.83014 -1.36208 0.72178 -0.32120 1.76976 -2.42957 0.00427 -3.14008 -3.12111 0.01772 -0.00055 3.13963 -3.14096 -0.00077 0.00222 -3.14147 -3.13659 0.00290 -0.00408 3.13961 3.13892 -0.00057 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000209 0.000037 0.000013 0.000003 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.621098e-12 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 1 1 2 2 2 3 4 4 4 5 5 6 7 7 8 9 10 10 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 19 19 19 20 20 21 21 22 23 23 24 24 25 25 26 26 27 27 27 28 4 33 3 6 13 9 5 7 10 6 9 8 8 11 12 14 15 16 17 29 18 30 19 31 32 23 24 20 34 21 35 18 36 37 38 39 40 22 41 22 42 27 25 43 26 44 28 45 28 46 47 48 49 50 1.4855 0.9915 1.3997 1.3744 1.4705 1.3889 1.525 1.5628 1.5357 1.406 1.43 1.4645 1.433 1.4001 1.4095 1.4745 1.4158 1.4151 1.4212 1.095 1.4179 1.0956 1.5424 1.1053 1.102 1.4217 1.4225 1.4098 1.0958 1.4127 1.0937 1.4149 1.0955 1.0956 1.1034 1.105 1.1047 1.4196 1.0973 1.4173 1.0971 1.5192 1.4113 1.095 1.4092 1.0946 1.4141 1.0959 1.4161 1.0961 1.1039 1.1076 1.1051 1.096 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = -0.0001|-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 = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 4 3 3 6 2 1 1 1 5 5 7 4 4 6 2 2 5 4 4 8 6 6 7 3 3 5 4 4 15 7 7 17 8 8 18 2 2 2 19 19 31 9 9 23 10 10 20 10 10 21 11 11 18 12 12 17 13 13 13 38 38 39 15 15 22 16 16 22 20 20 21 14 14 25 14 14 26 23 23 28 24 24 28 22 22 22 47 47 48 25 25 26 1 2 2 2 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 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 27 27 27 28 28 28 33 6 13 13 9 5 7 10 7 10 10 6 9 9 5 8 8 8 11 11 7 12 12 5 14 14 15 16 16 17 29 29 18 30 30 19 31 32 31 32 32 23 24 24 20 34 34 21 35 35 18 36 36 17 37 37 38 39 40 39 40 40 22 41 41 22 42 42 21 27 27 25 43 43 26 44 44 28 45 45 28 46 46 47 48 49 48 49 49 26 50 50 107.6395 110.9395 119.2636 129.6983 105.6758 113.134 110.7709 105.9165 100.5837 115.4457 111.0555 110.25 143.6178 106.1217 107.7179 140.4552 111.8198 111.6374 127.8735 120.4891 105.6787 133.5865 120.7323 109.5434 119.9386 130.512 120.7291 120.4096 118.7867 118.9144 120.4182 120.6665 118.4904 121.4596 120.0501 112.5541 108.3397 106.2106 110.7861 110.6507 108.0927 120.6595 120.3639 118.9752 120.5273 119.6701 119.7959 120.379 119.0061 120.5895 120.5907 119.7278 119.6803 120.7793 119.5537 119.6669 110.367 109.9913 111.3876 108.4065 108.3913 108.2133 121.2177 119.4496 119.3306 121.2977 119.3729 119.329 117.7885 120.8582 121.3511 120.2891 119.821 119.8834 120.5073 118.7252 120.7675 120.4608 119.5024 120.0366 120.2723 119.7608 119.9669 111.5239 111.1283 111.4289 107.3998 108.0213 107.1279 119.4933 120.2574 120.2492 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 33 33 33 6 13 3 3 13 13 3 3 3 6 6 6 2 2 1 1 7 7 10 10 1 1 5 5 10 10 1 1 5 5 7 7 4 4 9 9 4 4 6 6 2 2 5 5 4 4 11 11 4 4 8 8 6 6 7 7 3 3 5 5 4 4 16 16 4 4 15 15 7 7 29 29 8 8 30 30 2 2 2 31 31 31 32 32 32 9 9 24 24 9 9 23 23 10 10 34 34 10 10 35 35 11 11 36 36 15 15 41 41 16 16 42 42 20 20 20 21 21 21 14 14 43 43 14 14 44 44 23 23 45 45 24 24 46 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 4 4 4 3 3 6 6 6 6 13 13 13 13 13 13 9 9 5 5 5 5 5 5 7 7 7 7 7 7 10 10 10 10 10 10 6 6 6 6 9 9 9 9 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 23 23 23 23 24 24 24 24 20 20 20 20 21 21 21 21 18 18 18 18 22 22 22 22 22 22 22 22 27 27 27 27 27 27 25 25 25 25 26 26 26 26 28 28 28 28 28 28 28 5 7 10 9 9 5 8 5 8 19 31 32 19 31 32 5 14 6 9 6 9 6 9 8 11 8 11 8 11 15 16 15 16 15 16 2 8 2 8 3 14 3 14 7 12 7 12 6 12 6 12 17 29 17 29 18 30 18 30 23 24 23 24 20 34 20 34 21 35 21 35 18 36 18 36 17 37 17 37 38 39 40 38 39 40 38 39 40 25 43 25 43 26 44 26 44 22 41 22 41 22 42 22 42 12 37 12 37 21 27 21 27 20 27 20 27 47 48 49 47 48 49 28 45 28 45 28 46 28 46 26 50 26 50 25 50 25 50.7571 -61.3081 178.1795 -0.3462 -177.0813 0.4185 179.3047 176.7162 -4.3976 96.8739 -140.2717 -24.3532 -79.162 43.6924 159.6109 0.1394 -179.0623 -119.8822 61.5567 -1.7085 179.7304 117.873 -60.6882 121.4744 -58.4508 1.5846 -178.3407 -121.1192 58.9555 -158.1234 25.0567 -32.0995 151.0806 81.5495 -95.2704 -179.4253 1.3385 -0.3137 -179.5498 178.7001 -2.2098 0.1053 179.1953 -179.1204 0.286 -0.2632 179.1432 -0.8966 179.6036 179.035 -0.4648 179.8304 -0.5119 -0.089 179.5687 -178.7553 1.2244 0.5799 -179.4405 170.4308 -9.1346 -8.5796 171.8549 -176.9988 3.9391 -0.1281 -179.1902 177.2742 -4.5461 0.3932 178.5728 0.514 -179.882 -179.1428 0.4612 -0.1543 179.9358 179.8657 -0.0442 -59.5607 -179.1293 60.8922 178.9675 59.3989 -60.5796 59.0968 -60.4718 179.5497 179.9246 -1.0037 -0.5039 178.5678 179.9712 -0.0953 0.3985 -179.668 0.1113 -179.3524 179.1723 -0.2914 -0.6517 179.1294 -178.8023 0.9788 -0.3963 179.5135 179.9995 -0.0907 -0.3473 179.1135 179.1171 -1.4222 0.6163 -178.8417 -179.1649 1.3771 162.155 -78.0415 41.3547 -18.4036 101.3999 -139.2039 0.2446 -179.9136 -178.8265 1.0153 -0.0316 179.8878 -179.9637 -0.0443 0.1275 -179.9928 -179.7135 0.1662 -0.2337 179.8865 179.847 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 344.2802999999997 AuxInfo=1/0/N:19,27,13,28,25,26,18,17,23,24,12,11,20,21,15,16,22,14,10,8,7,5,9,6,4,3,2,1/E:(5,6)(9,10)(13,14)(15,16)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,26.2/rA:50ONN2CC3C3C3C3C3C3C3C3CC3C3C3C3C3CC3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1;s4;s2s5;s4;s6s7;s3s5;s4;s7;s8;s2;s9;s10;s10;s11;s12s17;s13;s15;s16;s20s21;s14;s14;s23;s24;s22;s25s26;s11;s12;s13;s13;s1;s15;s16;s17;s18;s19;s19;s19;s20;s21;s23;s24;s25;s26;s27;s27;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.480483 0.000000 4.496526 1.363503 0.000000 1.437772 3.600346 3.780192 0.000000 2.429601 2.249538 2.273043 1.507349 0.000000 3.407650 1.374295 2.253355 2.408961 1.426998 0.000000 2.446740 3.686907 4.373347 1.550898 2.364070 2.312865 0.000000 3.450608 2.679126 3.707781 2.467767 2.372696 1.455839 1.435442 0.000000 3.382378 2.221819 1.388766 2.772728 1.413165 2.272724 3.775587 3.586126 0.000000 2.355418 4.635791 4.637880 1.510385 2.559235 3.552118 2.546619 3.583312 3.505583 0.000000 3.158714 4.985400 5.745901 2.637770 3.720313 3.624746 1.378532 2.440465 5.133046 3.218953 0.000000 4.662078 3.485180 4.727033 3.779120 3.732356 2.599461 2.454646 1.382743 4.855272 4.792699 2.845416 0.000000 5.846141 1.480367 2.474446 4.957783 3.701768 2.569284 4.738564 3.456103 3.633379 5.989635 5.895287 3.733256 0.000000 3.818462 3.621590 2.500534 3.552384 2.596529 3.709460 4.865037 4.938409 1.462882 3.909750 6.143831 6.256603 4.948130 0.000000 3.650242 4.644600 4.603468 2.526149 2.981050 3.779101 3.301726 3.970937 3.655822 1.401827 4.030307 5.088449 5.884699 4.053662 0.000000 2.661828 5.954986 5.891577 2.522975 3.780885 4.834541 3.446339 4.713355 4.652996 1.402030 3.689015 5.840866 7.331182 4.776978 2.424569 0.000000 4.451832 5.452909 6.449909 3.890104 4.703808 4.204976 2.399544 2.777682 6.090698 4.530162 1.412424 2.439263 6.049275 7.254345 5.138452 5.057448 0.000000 5.056067 4.849024 6.031050 4.325254 4.707642 3.815163 2.787752 2.394801 5.977418 5.165066 2.439884 1.410858 5.138883 7.300430 5.577516 5.966237 1.391287 0.000000 6.635070 2.474844 3.426069 5.505940 4.400631 3.236156 5.125381 3.828454 4.464255 6.275316 6.154730 3.857203 1.524558 5.760474 5.878748 7.662776 6.157675 5.163396 0.000000 4.751016 5.960036 5.830284 3.808856 4.347497 5.158027 4.541508 5.288305 4.872529 2.424062 5.028353 6.311058 7.150185 5.007643 1.395534 2.796876 6.101387 6.657555 6.997336 0.000000 4.041399 7.029673 6.892629 3.807351 4.930614 5.975293 4.649082 5.867546 5.658823 2.425172 4.761091 6.933576 8.381546 5.608176 2.798717 1.395411 6.035431 6.988376 8.551970 2.425309 0.000000 4.915723 7.040242 6.874514 4.318009 5.167671 6.117844 5.106688 6.116445 5.758536 2.807734 5.347143 7.145051 8.311217 5.714913 2.428577 2.427295 6.507715 7.301848 8.269121 1.404414 1.404154 0.000000 3.298954 4.682171 3.749864 3.438911 3.067132 4.421354 4.941693 5.391391 2.480874 3.564400 6.049333 6.766057 6.100538 1.406254 4.011619 4.040423 7.312307 7.612403 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4.872140 2.186581 5.343237 5.616615 7.672976 7.033749 6.180121 1.103401 6.589390 8.407373 7.957187 6.593237 5.472248 7.708166 6.776231 9.093069 7.795000 7.712389 4.408506 3.106672 2.529275 6.972498 4.537950 8.311866 8.056929 6.706918 0.000000 7.824071 3.451629 4.309135 6.646564 5.503862 4.341366 6.203170 4.859782 5.459266 7.389152 7.195435 4.701033 2.182989 6.691708 6.922857 8.784017 7.083529 5.957117 1.105011 7.974765 9.632242 9.296143 7.936510 6.884769 9.130026 8.233518 10.479723 9.268742 8.211375 3.889442 2.530002 2.533150 7.626327 5.898986 9.309998 8.045059 6.226528 1.791236 0.000000 6.561609 2.799922 3.867759 5.254192 4.349586 3.186155 4.706728 3.464259 4.656308 5.858652 5.634266 3.386394 2.200459 5.990703 5.368203 7.222327 5.580159 4.592521 1.104671 6.403831 8.019979 7.686565 7.051445 6.493026 8.329738 7.863108 8.873788 8.693183 6.617716 2.841166 2.558404 3.112831 6.511055 4.398012 7.796501 6.544015 5.007044 1.790789 1.790085 0.000000 5.819093 6.266779 6.163462 4.735615 5.029075 5.637906 5.340328 5.846594 5.405563 3.442557 5.881003 6.773433 7.274475 5.600461 2.170829 3.910688 6.808026 7.201960 6.907580 1.097280 3.426236 2.178343 5.526518 6.369768 6.221985 6.981684 2.758390 6.917683 5.874321 7.387405 7.934885 7.956681 6.644995 2.493767 5.004129 7.447440 8.074865 6.446015 7.903098 6.391794 0.000000 4.738139 8.069856 7.982222 4.732733 5.960997 6.962137 5.479041 6.763778 6.729312 3.442196 5.385019 7.774548 9.400740 6.677267 3.908479 2.172519 6.610936 7.694431 9.630087 3.426460 1.097140 2.176224 5.747363 7.857552 6.209461 8.198697 2.766366 7.460307 4.611442 8.766533 9.737841 10.112338 5.709011 5.004140 2.507506 6.880737 8.644258 9.498892 10.703270 9.081370 4.337592 0.000000 2.471482 4.785083 4.108311 2.763731 2.818943 4.215800 4.311029 4.976063 2.736777 2.889301 5.314441 6.377792 6.245494 2.183727 3.609247 3.303370 6.644157 7.089482 7.034073 4.493333 4.249889 4.792607 1.095015 3.444710 2.175033 3.921684 6.122650 3.442431 5.276402 7.063981 6.728997 6.534776 2.970307 3.911278 3.380182 7.488632 8.178588 6.851799 8.095422 7.032783 5.292092 4.919757 0.000000 5.955592 3.914281 2.529213 5.458091 4.134428 4.678256 6.498099 6.126435 2.711999 5.892794 7.882771 7.270513 4.708979 2.172235 5.671858 6.979493 8.802901 8.536087 5.346255 6.591185 7.739984 7.593595 3.436822 1.094638 3.917339 2.182298 8.751870 3.446743 8.368105 7.336219 5.627027 4.319273 5.954709 5.053145 7.400842 9.868209 9.445229 4.765102 6.132649 5.978191 6.744770 8.653917 4.342381 0.000000 4.761107 6.898410 5.898325 5.228879 5.203267 6.579103 6.785461 7.454446 4.686218 5.004582 7.704641 8.860725 8.290725 3.446336 5.455082 5.005768 9.074677 9.579863 9.044724 5.868782 5.450277 5.886147 2.171672 3.918684 1.095921 3.439947 6.826089 2.179971 7.509579 9.505739 8.896843 8.366660 5.208479 5.824755 5.042603 9.859743 10.670979 8.667531 10.078211 9.176337 6.502149 5.815726 2.496634 5.013226 0.000000 7.223282 6.339199 4.942774 7.049478 6.032516 6.899278 8.362855 8.282237 4.684657 7.187727 9.672373 9.539178 7.217642 3.449379 7.012786 7.943666 10.772147 10.710809 7.821063 7.616622 8.475436 8.346244 3.922944 2.172778 3.439359 1.096132 9.277181 2.181193 9.943700 9.725208 8.107655 6.789453 7.340545 6.666329 8.305897 11.785339 11.686382 7.150933 8.597202 8.413631 7.752960 9.208218 5.017797 2.513323 4.348010 0.000000 6.772470 9.219257 9.026896 6.414468 7.347761 8.291860 7.160382 8.235074 7.885824 4.902443 7.187411 9.203142 10.455189 7.704344 4.633855 4.095726 8.284053 9.213548 10.378741 3.457872 2.691666 2.181102 6.916989 8.626818 7.163397 8.823948 1.103929 8.143370 6.577758 10.085064 10.964081 11.144040 7.763017 5.590025 4.790004 8.567198 10.105389 10.040372 11.425012 9.817201 3.799302 2.454912 6.381372 9.358033 6.828657 9.686448 0.000000 7.069587 8.853871 8.863279 6.380841 7.245855 7.933626 6.817461 7.736053 7.901105 4.885436 6.773489 8.517192 9.930374 7.998839 4.296953 4.418841 7.658383 8.471264 9.630065 3.005829 3.174991 2.178976 7.489183 8.929166 7.983693 9.346452 1.107649 8.910037 6.317072 9.331603 10.416583 10.713031 8.021763 5.098722 5.287673 7.912544 9.260548 9.318976 10.610738 8.949769 3.051784 3.344305 6.966175 9.491785 7.862142 10.188224 1.782372 0.000000 7.077556 8.618738 8.357908 6.416142 7.027174 7.887641 7.191678 8.018544 7.371229 4.899728 7.467152 8.992017 9.751701 7.190266 4.145333 4.585308 8.510690 9.206596 9.492368 2.772953 3.389091 2.180792 6.659704 7.923935 6.926372 8.148837 1.105081 7.681312 7.098186 9.738394 10.390506 10.390039 8.034142 4.858903 5.520595 8.946316 10.089872 9.010970 10.503386 8.986103 2.611509 3.688702 6.352092 8.529269 6.820729 8.903768 1.787367 1.780187 0.000000 6.770015 7.513098 6.223874 6.966788 6.439340 7.642803 8.481543 8.816560 5.415753 6.845340 9.604930 10.196360 8.691010 3.941288 6.928519 7.161286 10.889548 11.149758 9.377543 7.315444 7.530881 7.624308 3.445557 3.443481 2.182427 2.184137 8.427021 1.096027 9.598348 10.630818 9.468634 8.481430 7.056608 6.977595 7.370760 11.786556 12.209049 8.802602 10.299158 9.755622 7.648679 8.013763 4.346923 4.354406 2.514966 2.515775 8.560668 9.466339 8.130502 0.000000 0.1929150 0.1703128 0.1107348 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= 313 313 315 315 315 MxSgAt= 50 MxSgA2= 50. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 22578 NPrTT= 116094 LenC2= 19456 LenP2D= 59962. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 3.05D-04 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 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= 313 315 315 315 315 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1148.57735805186 -1148.66238824436 -0.085030192497 -1148.91457020781 -0.252181963453 -1148.11323538643 0.801334821384 -1148.94428657695 -0.831051190522 -1149.02806331649 -0.083776739535 -1149.03104287987 -0.002979563385 -1149.03153021638 -0.000487336509 -1149.03159860811 -0.000068391730 -1149.03160487813 -0.000006270021 -1149.03172456116 -0.000119683029 -1149.03174160152 -0.000017040356 -1149.03173680358 0.000004797939 -1149.03174203763 -0.000005234052 -1149.03174222032 -0.000000182687 -1149.03174222107 -0.000000000757 -1149.03174222106 0.000000000009 -1149.03174222120 -0.000000000136 -1149.03174222 18 1.144246734879e+03 -7.683040539700e+03 2.884508735609e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 337466 IEndB= 337466 NGot= 402653184 MDV= 402437659 LenX= 402437659 LenY= 402332242 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. 1.28804902e+00 7.64456340e-02 -4.19307860e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 8 7 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 1 1 1 -0.012752235 0.008822000 0.026920037 0.017543476 0.004954300 0.001336632 -0.025114011 -0.019739122 -0.001977129 0.009109408 -0.005387182 -0.005957742 0.022311574 -0.005201939 -0.008616153 -0.018486232 0.007781448 0.005965370 -0.003511289 -0.013052787 -0.008483755 -0.015150145 -0.002956189 0.001186492 0.008197477 -0.001347089 -0.003009326 0.000863683 -0.003237265 -0.000055635 -0.000152957 0.009824214 0.003811777 0.012980572 0.001081102 -0.001456566 -0.002114350 -0.007329181 0.007708505 0.010401261 -0.003133628 -0.003702541 0.004675728 -0.004872214 -0.003768151 0.003618251 0.002358313 0.011201986 -0.000449423 0.013282825 0.005545596 0.012075637 -0.007663432 -0.004653459 0.001020406 0.001887719 -0.008895399 0.000668831 -0.001075219 -0.002222802 -0.000829668 0.001111634 0.000225139 -0.005521697 0.004271903 -0.003150735 0.004143587 0.009937563 0.004660615 0.001994917 -0.007755048 -0.004548831 -0.003477158 0.006392358 0.004904864 -0.002720281 -0.007544300 -0.004428195 -0.006763584 0.007364864 -0.005915880 -0.011126994 -0.000015983 0.002405228 -0.002078077 0.002699829 0.000849946 0.003915187 -0.004477448 -0.002188636 -0.004273050 0.000643543 -0.003147289 -0.000533081 0.011580929 0.002260282 0.004398743 -0.004540316 0.002521737 0.001378547 -0.003003981 -0.001067590 0.000138743 -0.001230076 0.000461053 0.002877734 0.003344437 0.000790361 0.004328504 0.000988178 -0.000404868 -0.003388493 -0.001168000 -0.000167806 0.004266742 -0.003648038 -0.000601177 0.002084743 0.003760547 0.001579901 -0.001728593 -0.000056114 -0.005838290 -0.003308885 0.004693255 0.002208263 -0.000310269 -0.001060680 0.000309203 0.002648880 -0.000835682 -0.001188357 -0.002246159 0.003345702 0.002804722 -0.002903450 -0.003932805 -0.002247030 -0.002231910 0.002020577 0.003281457 0.001882673 0.004610604 -0.002327710 -0.000748155 -0.002132011 -0.003789345 -0.005605157 -0.000362116 0.000871230 0.026920037 0.006676772 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1149.04288675728 -1149.04279077644 0.000095980839 -1149.04279392057 -0.000003144129 -1149.04301113969 -0.000217219128 -1149.04302365637 -0.000012516675 -1149.04302278067 0.000000875702 -1149.04302376113 -0.000000980466 -1149.04302378621 -0.000000025077 -1149.04302378681 -0.000000000601 -1149.04302378685 -0.000000000039 -1149.04302378694 -0.000000000090 -1149.04302379 11 1.143170191922e+03 -7.625180069313e+03 2.856201208739e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 337466 IEndB= 337466 NGot= 402653184 MDV= 402437659 LenX= 402437659 LenY= 402332242 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 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271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S 1.13237 0.85938 0.94533 0.93210 1.23605 1.22388 0.96876 0.45729 0.43355 0.26476 1.15927 0.83088 0.83277 0.73039 0.94458 0.99461 1.10629 0.08128 0.12845 0.35000 1.16005 0.82992 0.90235 0.85138 0.78557 1.08475 0.94456 -0.01065 0.27072 0.29371 1.17443 0.81357 0.72609 0.69559 0.88372 0.89993 0.73831 0.02548 0.10148 0.03114 1.17423 0.81366 0.73691 0.43138 0.89369 0.89003 0.85388 0.00146 -0.00771 0.24674 1.17425 0.81377 0.75220 0.36999 0.94636 0.83116 0.84203 0.08746 -0.05316 0.18654 1.17440 0.81361 0.75129 0.44468 0.87671 0.90636 0.79529 -0.14871 -0.10234 0.19252 1.17432 0.81376 0.75255 0.43820 0.92728 0.88030 0.80918 -0.11735 -0.08052 0.16666 1.17434 0.81363 0.75498 0.50570 0.92016 0.85383 0.81448 -0.08632 0.11024 0.20213 1.17437 0.81383 0.74981 0.43936 0.80956 0.86852 0.91228 0.08675 -0.06834 -0.20898 1.17436 0.81395 0.75132 0.57355 0.91969 0.91942 0.78207 0.05785 0.17974 0.22730 1.17435 0.81403 0.74895 0.54763 0.91191 0.91144 0.79984 0.06120 0.18264 0.24756 1.17430 0.81426 0.73771 0.62218 0.86174 0.89355 0.88620 0.12356 0.16191 0.07761 1.17434 0.81377 0.75264 0.46834 0.89257 0.89645 0.82085 -0.10049 -0.13454 0.08077 1.17437 0.81396 0.75045 0.56241 0.80773 0.89709 0.91206 0.20289 0.17369 0.08615 1.17437 0.81400 0.75053 0.56347 0.80105 0.86465 0.95165 0.17542 0.08084 0.22028 1.17441 0.81413 0.75482 0.53002 0.91056 0.90968 0.78145 0.02208 0.12655 0.21427 1.17442 0.81412 0.75435 0.53857 0.93519 0.88755 0.77802 0.15472 0.00563 0.20379 1.17424 0.81437 0.72678 0.68248 0.93123 0.92514 0.85460 0.22764 0.21277 0.11485 1.17439 0.81403 0.75056 0.55434 0.80967 0.87522 0.92823 0.19499 0.07363 0.19575 1.17439 0.81402 0.74994 0.55585 0.81326 0.88643 0.91107 0.23515 0.21894 0.04715 1.17443 0.81404 0.75797 0.39905 0.79455 0.86551 0.90859 0.10199 -0.07217 -0.18512 1.17437 0.81390 0.75136 0.59266 0.92005 0.89626 0.79779 0.04748 0.19435 0.21081 1.17437 0.81399 0.75063 0.56228 0.92211 0.88756 0.80439 0.05585 0.18941 0.23302 1.17441 0.81410 0.75305 0.53284 0.91674 0.88571 0.80355 0.04907 0.10794 0.21856 1.17441 0.81412 0.75217 0.53952 0.91525 0.89062 0.80022 0.02503 0.14318 0.18989 1.17420 0.81432 0.72342 0.73042 0.90896 0.90299 0.91824 0.21204 0.20143 0.22639 1.17442 0.81414 0.75434 0.53882 0.92967 0.87456 0.79624 0.15000 0.04298 0.17540 0.51415 0.22256 0.51650 0.24124 0.51430 0.27260 0.51061 0.23993 0.48549 0.16505 0.51544 0.24483 0.51285 0.21308 0.51538 0.25498 0.51576 0.25563 0.50820 0.24985 0.50867 0.27042 0.51016 0.25974 0.51624 0.25722 0.51682 0.25659 0.51303 0.20062 0.51412 0.22133 0.51643 0.25817 0.51674 0.26127 0.51091 0.26544 0.50720 0.26018 0.50922 0.26400 0.51644 0.25918 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 O N 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 H H H -0.453474 -0.158514 -0.112361 -0.089743 -0.034282 0.049395 0.296184 0.235614 -0.063169 0.422820 -0.399250 -0.399545 -0.353029 0.335302 -0.380800 -0.396271 -0.237982 -0.246359 -0.664104 -0.370805 -0.406214 0.441162 -0.399021 -0.393627 -0.255971 -0.244397 -0.812402 -0.250569 0.263295 0.242254 0.213096 0.249458 0.349456 0.239733 0.274069 0.229632 0.228609 0.241952 0.220905 0.230104 0.226537 0.226594 0.286356 0.264554 0.225391 0.221993 0.223644 0.232620 0.226780 0.224379 0.00000 1.34449789e+00 1.57287888e-01 -4.67640751e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.4174 0.3998 -1.1886 3.6402 -143.1188 -152.4181 -158.5581 -9.4072 -0.8740 4.9399 8.2462 -1.0531 -7.1931 -9.4072 -0.8740 4.9399 48.3848 25.9171 6.8186 9.3779 -19.6471 1.8957 3.1257 6.7592 -14.6063 19.8958 -6163.9795 -5662.9438 -1501.7968 26.2195 -79.3040 -203.8201 161.8424 71.3660 30.6341 -1845.2080 -1428.8585 -1214.9408 93.3379 65.1412 -105.2906 0 -1149.0430238 7.657E-9 8.192E-5 6.1308682,-0.7829402,-5.3479279,-6.9940154,-0.6498149,3.6726874 C01 [X(C25H22N2O1)] 1.3444979 0.1572879 -0.4676408 @ 0.000026344 -0.000096436 0.000212169 0.000186127 0.000353213 0.000112263 -0.000214476 -0.000259356 0.000005693 0.000072424 -0.000006635 -0.000503814 -0.000144396 0.000138132 0.000033943 0.000082430 -0.000159576 -0.000105956 0.000006249 -0.000019351 0.000050176 -0.000012030 -0.000007919 0.000078661 0.000158926 0.000041571 -0.000064655 0.000054610 0.000105572 0.000228159 0.000084227 0.000071895 0.000000875 0.000030246 0.000027314 0.000004278 -0.000213592 0.000004109 0.000088350 -0.000010067 -0.000087316 0.000066848 -0.000048124 -0.000074939 0.000005148 -0.000041379 -0.000097168 -0.000054339 -0.000094111 0.000011377 0.000012401 -0.000023145 -0.000046389 -0.000021001 0.000037185 -0.000004284 -0.000093741 -0.000010458 0.000038646 -0.000060465 -0.000045547 0.000064363 -0.000045097 0.000102044 -0.000062677 0.000033154 -0.000007715 -0.000030353 0.000057166 0.000006586 0.000062562 -0.000081967 -0.000000867 0.000013470 -0.000028069 -0.000021538 -0.000001468 0.000036974 0.000025146 0.000044925 -0.000029652 0.000034943 -0.000014305 -0.000003569 -0.000038514 -0.000047976 -0.000006001 -0.000029142 0.000024113 0.000012633 0.000019490 0.000007475 0.000012188 0.000029411 -0.000034289 -0.000007044 -0.000035390 0.000044677 0.000009571 0.000008829 0.000021254 0.000020565 0.000019292 -0.000008513 -0.000008003 0.000042897 -0.000036001 -0.000016448 -0.000010815 0.000029798 0.000016663 0.000023441 0.000018624 0.000009733 -0.000025804 0.000016608 -0.000001909 -0.000014631 -0.000028352 0.000010006 0.000019410 0.000027939 0.000034380 0.000027763 -0.000021323 -0.000019050 0.000017711 0.000015716 -0.000036068 -0.000011255 0.000009820 0.000015715 0.000000586 -0.000022907 -0.000017962 -0.000001771 0.000024309 0.000013832 -0.000006198 -0.000004940 -0.000019582 -0.000036052 -0.000073408 0.000010397 -0.000035550 0.000025689 0.000045369 0.000016248 0.000002714 -0.000012917 344.2802999999997 AuxInfo=1/0/N:19,27,13,28,25,26,18,17,23,24,12,11,20,21,15,16,22,14,10,8,7,5,9,6,4,3,2,1/E:(5,6)(9,10)(13,14)(15,16)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,26.2/rA:50ONN2CC3C3C3C3C3C3C3C3CC3C3C3C3C3CC3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1;s4;s2s5;s4;s6s7;s3s5;s4;s7;s8;s2;s9;s10;s10;s11;s12s17;s13;s15;s16;s20s21;s14;s14;s23;s24;s22;s25s26;s11;s12;s13;s13;s1;s15;s16;s17;s18;s19;s19;s19;s20;s21;s23;s24;s25;s26;s27;s27;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000216370 EM64L-G09RevD.01 22-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C25H22N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 344.2802999999997 0 1 AuxInfo=1/0/N:19,27,13,28,25,26,18,17,23,24,12,11,20,21,15,16,22,14,10,8,7,5,9,6,4,3,2,1/E:(5,6)(9,10)(13,14)(15,16)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,26.2/rA:50ONN2CC3C3C3C3C3C3C3C3CC3C3C3C3C3CC3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1;s4;s2s5;s4;s6s7;s3s5;s4;s7;s8;s2;s9;s10;s10;s11;s12s17;s13;s15;s16;s20s21;s14;s14;s23;s24;s22;s25s26;s11;s12;s13;s13;s1;s15;s16;s17;s18;s19;s19;s19;s20;s21;s23;s24;s25;s26;s27;s27;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20352.inp" -scrdir="/scratch/" chk=000216370-Freq.chk nprocshared=4 mem=3GB #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 000216370 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 16 14 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 1 1 1 15.9949146 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 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 0 2 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 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000514 0.000087 0.109217 0.024449 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.938182e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2476.7656078227 324 760 324 97 97 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 344.2802999999997 AuxInfo=1/0/N:19,27,13,28,25,26,18,17,23,24,12,11,20,21,15,16,22,14,10,8,7,5,9,6,4,3,2,1/E:(5,6)(9,10)(13,14)(15,16)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,26.2/rA:50ONN2CC3C3C3C3C3C3C3C3CC3C3C3C3C3CC3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1;s4;s2s5;s4;s6s7;s3s5;s4;s7;s8;s2;s9;s10;s10;s11;s12s17;s13;s15;s16;s20s21;s14;s14;s23;s24;s22;s25s26;s11;s12;s13;s13;s1;s15;s16;s17;s18;s19;s19;s19;s20;s21;s23;s24;s25;s26;s27;s27;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.576156 0.000000 4.615310 1.399674 0.000000 1.485498 3.611055 3.827280 0.000000 2.512445 2.245465 2.302787 1.524997 0.000000 3.483819 1.374438 2.285433 2.405552 1.405994 0.000000 2.509098 3.682624 4.416295 1.562786 2.375581 2.309295 0.000000 3.534048 2.671782 3.747008 2.479410 2.377484 1.464545 1.433040 0.000000 3.479762 2.222313 1.388907 2.807479 1.430014 2.266795 3.803515 3.603027 0.000000 2.411709 4.632946 4.678549 1.535710 2.587757 3.536965 2.554448 3.575857 3.552514 0.000000 3.200236 5.001661 5.810454 2.662511 3.752807 3.645973 1.400059 2.459615 5.182628 3.238317 0.000000 4.764462 3.499242 4.787647 3.814272 3.763805 2.641601 2.470780 1.409510 4.896013 4.799296 2.863715 0.000000 5.943582 1.470465 2.476599 4.962404 3.689941 2.575508 4.730971 3.449687 3.616495 5.965773 5.908269 3.744361 0.000000 3.931343 3.627217 2.479360 3.622263 2.637881 3.718561 4.927726 4.978797 1.474470 4.013554 6.230947 6.318901 4.927964 0.000000 3.722795 4.616339 4.614955 2.566132 3.005281 3.753085 3.323033 3.959149 3.684279 1.415830 4.074410 5.086280 5.822751 4.137626 0.000000 2.728330 5.984715 5.979214 2.561439 3.844449 4.841468 3.443707 4.705301 4.754401 1.415105 3.664067 5.831268 7.334647 4.956811 2.436537 0.000000 4.512838 5.481630 6.527009 3.926962 4.747472 4.247436 2.429866 2.814335 6.149588 4.550179 1.421240 2.462782 6.077548 7.346252 5.176957 5.026209 0.000000 5.149045 4.870078 6.100734 4.369153 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6.425618 5.153043 5.964258 5.362093 6.549505 7.454491 7.738998 4.319727 5.932686 8.618742 9.112675 7.626344 2.845263 6.025611 6.383249 9.874194 10.088626 8.330854 6.549151 6.874445 6.974183 2.452550 2.450180 1.414124 1.416120 7.914175 0.000000 3.137154 5.851503 6.499869 2.928240 4.288567 4.477297 2.170627 3.455354 5.683864 3.162421 1.095007 3.958684 6.872569 6.538145 4.164278 3.141699 2.192369 3.457354 7.310607 4.949198 4.133327 4.958770 6.245480 7.933779 7.428530 8.891481 6.237708 8.676610 0.000000 5.646684 3.431943 4.819427 4.669386 4.314933 2.993751 3.472244 2.190622 5.226741 5.676786 3.959226 1.095567 3.230992 6.695904 5.814066 6.801891 3.452704 2.183183 3.461514 7.014547 7.854190 7.970249 7.437157 7.595557 8.842090 8.974209 9.307630 9.536056 5.054173 0.000000 6.042501 2.099202 3.290024 5.168557 4.084041 2.807815 4.663831 3.291232 4.274789 6.323267 5.690293 3.259150 1.105265 5.648673 6.351696 7.629380 5.660494 4.613321 2.193308 7.657714 8.745946 8.784368 6.740616 6.154278 8.034731 7.549358 10.171358 8.394855 6.711920 2.587402 0.000000 6.512892 2.069160 2.513847 5.664265 4.264906 3.374972 5.624388 4.417055 3.844680 6.684850 6.856339 4.781025 1.101997 4.954797 6.545619 8.044061 7.090338 6.190378 2.189131 7.793570 9.086146 9.002790 6.255953 5.066052 7.384848 6.409364 10.341991 7.458848 7.784086 4.248939 1.786762 0.000000 0.991499 4.354340 4.469581 2.020498 2.621376 3.357684 2.679288 3.430464 3.514642 3.276366 3.410112 4.571211 5.637411 4.088316 4.500129 3.707554 4.543675 5.022206 6.680086 5.708845 5.110799 5.989496 3.794572 5.429059 4.973046 6.305735 7.476612 6.121719 3.530843 5.372717 5.614414 6.144816 0.000000 4.117464 3.811761 3.853647 2.768620 2.662546 3.158055 3.361237 3.581433 3.181173 2.177466 4.329697 4.670500 4.915130 3.846985 1.095811 3.431365 5.266553 5.404608 4.823872 2.173356 3.907114 3.452965 4.153637 4.813102 5.276461 5.809435 4.728950 6.012842 4.675096 5.232280 5.534673 5.628714 4.722649 0.000000 2.337454 6.340843 6.356961 2.748997 4.149113 5.149358 3.564439 4.925703 5.104078 2.167906 3.617326 6.019236 7.707570 5.282357 3.424959 1.093740 5.000171 6.034869 8.252122 3.907001 2.182777 3.457361 4.433779 6.648172 5.255044 7.218284 4.742184 6.623303 2.927273 7.034252 7.891449 8.390630 3.261186 4.331487 0.000000 5.271738 6.575972 7.617097 4.834535 5.782410 5.340385 3.422821 3.909785 7.198241 5.305877 2.182698 3.450554 7.136215 8.347766 5.957624 5.556221 1.095498 2.176448 7.393227 6.741652 6.396189 6.958446 8.354922 9.658954 9.648398 10.793933 8.102995 10.796103 2.523002 4.350188 6.672715 8.154021 5.333383 6.154785 5.448553 0.000000 6.217450 5.662326 6.965184 5.464048 5.785677 4.793787 3.913802 3.424129 7.017687 6.249122 3.452145 2.177895 5.715130 8.401952 6.595978 6.984575 2.176429 1.095650 5.836115 7.583717 7.928038 8.217274 8.817431 9.515531 10.213753 10.819601 9.438034 11.141104 4.358022 2.506890 5.051951 6.736208 6.044850 6.362294 7.061163 2.499610 0.000000 7.000332 2.773641 3.229490 5.750068 4.524410 3.698214 5.667363 4.552185 4.266431 6.261359 6.818248 4.872140 2.186581 5.343236 5.616615 7.672976 7.033749 6.180121 1.103401 6.589389 8.407373 7.957187 6.593237 5.472249 7.708166 6.776231 9.093069 7.795000 7.712389 4.408506 3.106672 2.529274 6.972499 4.537950 8.311866 8.056929 6.706918 0.000000 7.824072 3.451630 4.309135 6.646564 5.503863 4.341366 6.203169 4.859782 5.459266 7.389152 7.195436 4.701034 2.182989 6.691708 6.922857 8.784018 7.083529 5.957117 1.105011 7.974765 9.632243 9.296143 7.936511 6.884770 9.130027 8.233519 10.479723 9.268742 8.211375 3.889442 2.530002 2.533150 7.626328 5.898987 9.309998 8.045059 6.226528 1.791236 0.000000 6.561609 2.799922 3.867760 5.254192 4.349587 3.186155 4.706728 3.464259 4.656308 5.858652 5.634267 3.386394 2.200459 5.990703 5.368204 7.222327 5.580159 4.592520 1.104671 6.403831 8.019979 7.686564 7.051445 6.493026 8.329739 7.863109 8.873788 8.693183 6.617716 2.841165 2.558404 3.112832 6.511056 4.398012 7.796501 6.544015 5.007044 1.790790 1.790085 0.000000 5.819093 6.266780 6.163462 4.735615 5.029075 5.637906 5.340328 5.846593 5.405564 3.442557 5.881002 6.773433 7.274476 5.600461 2.170829 3.910687 6.808026 7.201960 6.907581 1.097279 3.426236 2.178343 5.526518 6.369768 6.221986 6.981684 2.758390 6.917683 5.874321 7.387404 7.934884 7.956681 6.644995 2.493767 5.004128 7.447439 8.074865 6.446015 7.903098 6.391794 0.000000 4.738139 8.069857 7.982222 4.732733 5.960997 6.962137 5.479042 6.763778 6.729312 3.442196 5.385019 7.774548 9.400741 6.677268 3.908480 2.172519 6.610937 7.694432 9.630088 3.426461 1.097140 2.176225 5.747364 7.857552 6.209462 8.198698 2.766367 7.460308 4.611442 8.766533 9.737841 10.112339 5.709011 5.004140 2.507506 6.880737 8.644258 9.498893 10.703270 9.081371 4.337593 0.000000 2.471482 4.785083 4.108311 2.763731 2.818942 4.215801 4.311029 4.976063 2.736777 2.889301 5.314441 6.377792 6.245495 2.183727 3.609248 3.303370 6.644157 7.089482 7.034073 4.493333 4.249889 4.792607 1.095015 3.444710 2.175033 3.921684 6.122651 3.442431 5.276402 7.063980 6.728996 6.534776 2.970307 3.911279 3.380182 7.488632 8.178588 6.851799 8.095422 7.032783 5.292093 4.919758 0.000000 5.955592 3.914281 2.529213 5.458091 4.134428 4.678256 6.498098 6.126435 2.711999 5.892794 7.882771 7.270513 4.708980 2.172234 5.671858 6.979493 8.802900 8.536086 5.346255 6.591184 7.739984 7.593594 3.436821 1.094638 3.917339 2.182298 8.751870 3.446742 8.368105 7.336218 5.627027 4.319273 5.954710 5.053145 7.400842 9.868208 9.445229 4.765102 6.132649 5.978191 6.744770 8.653917 4.342380 0.000000 4.761107 6.898411 5.898325 5.228879 5.203267 6.579103 6.785461 7.454446 4.686218 5.004582 7.704641 8.860725 8.290725 3.446337 5.455082 5.005768 9.074677 9.579863 9.044724 5.868781 5.450277 5.886146 2.171672 3.918683 1.095921 3.439947 6.826089 2.179972 7.509579 9.505738 8.896843 8.366661 5.208479 5.824755 5.042604 9.859743 10.670979 8.667530 10.078211 9.176337 6.502149 5.815726 2.496634 5.013226 0.000000 7.223281 6.339199 4.942773 7.049477 6.032515 6.899278 8.362854 8.282237 4.684657 7.187726 9.672372 9.539178 7.217641 3.449378 7.012785 7.943665 10.772146 10.710808 7.821063 7.616621 8.475436 8.346244 3.922943 2.172778 3.439359 1.096131 9.277181 2.181192 9.943699 9.725207 8.107654 6.789452 7.340545 6.666328 8.305897 11.785338 11.686382 7.150932 8.597202 8.413631 7.752960 9.208218 5.017796 2.513323 4.348010 0.000000 6.772471 9.219258 9.026896 6.414469 7.347760 8.291861 7.160383 8.235074 7.885824 4.902443 7.187411 9.203143 10.455190 7.704345 4.633855 4.095726 8.284054 9.213548 10.378741 3.457873 2.691665 2.181103 6.916989 8.626817 7.163398 8.823948 1.103929 8.143370 6.577759 10.085064 10.964081 11.144041 7.763018 5.590025 4.790004 8.567198 10.105389 10.040372 11.425013 9.817201 3.799303 2.454913 6.381373 9.358033 6.828657 9.686448 0.000000 7.069587 8.853872 8.863279 6.380842 7.245855 7.933626 6.817461 7.736052 7.901105 4.885436 6.773488 8.517192 9.930375 7.998840 4.296952 4.418841 7.658383 8.471264 9.630066 3.005830 3.174990 2.178977 7.489184 8.929166 7.983694 9.346453 1.107649 8.910037 6.317072 9.331602 10.416583 10.713031 8.021763 5.098722 5.287673 7.912543 9.260548 9.318976 10.610738 8.949770 3.051784 3.344305 6.966176 9.491785 7.862142 10.188224 1.782372 0.000000 7.077555 8.618738 8.357907 6.416142 7.027173 7.887640 7.191678 8.018543 7.371228 4.899728 7.467152 8.992018 9.751701 7.190265 4.145332 4.585307 8.510690 9.206596 9.492368 2.772953 3.389091 2.180792 6.659703 7.923934 6.926372 8.148836 1.105081 7.681312 7.098186 9.738394 10.390506 10.390039 8.034142 4.858902 5.520595 8.946316 10.089872 9.010970 10.503386 8.986103 2.611509 3.688702 6.352092 8.529268 6.820728 8.903767 1.787368 1.780188 0.000000 6.770015 7.513098 6.223874 6.966788 6.439340 7.642803 8.481544 8.816560 5.415753 6.845340 9.604930 10.196360 8.691011 3.941289 6.928520 7.161287 10.889548 11.149758 9.377543 7.315444 7.530882 7.624308 3.445557 3.443480 2.182427 2.184137 8.427022 1.096028 9.598348 10.630818 9.468634 8.481430 7.056609 6.977595 7.370761 11.786556 12.209049 8.802602 10.299159 9.755622 7.648679 8.013764 4.346923 4.354406 2.514967 2.515775 8.560669 9.466340 8.130502 0.000000 C25H22N2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 344.2802999999997 AuxInfo=1/0/N:19,27,13,28,25,26,18,17,23,24,12,11,20,21,15,16,22,14,10,8,7,5,9,6,4,3,2,1/E:(5,6)(9,10)(13,14)(15,16)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,26.2/rA:50ONN2CC3C3C3C3C3C3C3C3CC3C3C3C3C3CC3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1;s4;s2s5;s4;s6s7;s3s5;s4;s7;s8;s2;s9;s10;s10;s11;s12s17;s13;s15;s16;s20s21;s14;s14;s23;s24;s22;s25s26;s11;s12;s13;s13;s1;s15;s16;s17;s18;s19;s19;s19;s20;s21;s23;s24;s25;s26;s27;s27;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1929150 0.1703128 0.1107348 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= 22578 NPrTT= 116094 LenC2= 19456 LenP2D= 59962. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 3.05D-04 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 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= 313 315 315 315 315 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1148.61651617157 -1148.69017716458 -0.073660993009 -1148.93324549783 -0.243068333244 -1148.18243714108 0.750808356749 -1148.96221051725 -0.779773376175 -1149.04026188235 -0.078051365094 -1149.04252309260 -0.002261210254 -1149.04288960781 -0.000366515208 -1149.04293943316 -0.000049825354 -1149.04294630711 -0.000006873951 -1149.04300355079 -0.000057243676 -1149.04301887212 -0.000015321328 -1149.04301301166 0.000005860455 -1149.04301937756 -0.000006365899 -1149.04301961922 -0.000000241656 -1149.04301962023 -0.000000001012 -1149.04301962023 0.000000000000 -1149.04301962029 -0.000000000061 -1149.04301962 18 1.143170094019e+03 -7.625179873234e+03 2.856201151772e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 338002 IEndB= 338002 NGot= 402653184 MDV= 402437123 LenX= 402437123 LenY= 402331706 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= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652356 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= 750000000 NMat= 153 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= 153 NMatS0= 153 NMatT0= 0 NMatD0= 153 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 151 vectors produced by pass 0 Test12= 2.20D-14 1.00D-09 XBig12= 8.05D+02 1.28D+01. AX will form 151 AO Fock derivatives at one time. 151 vectors produced by pass 1 Test12= 2.20D-14 1.00D-09 XBig12= 2.28D+02 3.27D+00. 150 vectors produced by pass 2 Test12= 2.20D-14 1.00D-09 XBig12= 7.80D-01 6.93D-02. 150 vectors produced by pass 3 Test12= 2.20D-14 1.00D-09 XBig12= 3.98D-04 1.42D-03. 111 vectors produced by pass 4 Test12= 2.20D-14 1.00D-09 XBig12= 7.70D-08 1.91D-05. 15 vectors produced by pass 5 Test12= 2.20D-14 1.00D-09 XBig12= 9.26D-12 2.11D-07. 3 vectors produced by pass 6 Test12= 2.20D-14 1.00D-09 XBig12= 3.91D-15 4.10D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 731 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 295.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 374.497 -4.649 309.781 -1.255 -32.666 202.272 668.087 -0.894 601.107 -13.268 -125.448 397.421 (Enter /mnt/data/applications/G09/g09/l716.exe) PT14935.500S 2017-11-22T17:02:26.000+01:00 -18.76699 -14.07964 -14.01800 -9.98079 -9.95192 -9.94457 -9.93253 -9.93253 -9.91980 -9.91871 -9.91627 -9.91396 -9.91240 -9.90907 -9.90870 -9.90777 -9.90204 -9.90186 -9.89694 -9.89552 -9.89548 -9.89516 -9.89457 -9.89376 -9.89346 -9.89066 -9.88955 -9.88751 -0.96263 -0.93497 -0.80707 -0.78804 -0.77232 -0.75967 -0.75009 -0.71117 -0.69420 -0.68720 -0.67340 -0.66564 -0.66091 -0.65897 -0.64001 -0.60321 -0.58892 -0.57634 -0.55169 -0.54195 -0.53870 -0.53508 -0.51499 -0.50475 -0.49864 -0.47895 -0.45256 -0.44626 -0.44458 -0.44085 -0.41957 -0.41260 -0.41094 -0.40098 -0.39749 -0.39488 -0.39375 -0.38605 -0.38422 -0.37518 -0.36680 -0.36564 -0.36369 -0.35919 -0.35234 -0.34996 -0.34140 -0.33715 -0.33272 -0.32600 -0.32368 -0.31649 -0.31382 -0.30539 -0.30167 -0.29645 -0.29098 -0.28695 -0.28071 -0.26559 -0.24903 -0.24244 -0.23733 -0.22580 -0.21681 -0.21363 -0.20527 -0.19517 -0.18796 -0.07160 -0.05713 -0.04383 -0.02946 -0.02725 -0.02206 0.01334 0.03134 0.05816 0.06492 0.08163 0.08928 0.09082 0.09436 0.09767 0.10395 0.10755 0.11147 0.11685 0.12009 0.12282 0.13063 0.13320 0.13994 0.14418 0.14638 0.14875 0.15200 0.15512 0.15662 0.16267 0.16561 0.17215 0.17514 0.18107 0.18208 0.18336 0.18723 0.19353 0.19980 0.20317 0.21172 0.21772 0.21927 0.22228 0.22630 0.22791 0.23492 0.23733 0.24032 0.24565 0.25114 0.25260 0.25694 0.25877 0.26467 0.26876 0.27323 0.27380 0.28280 0.28636 0.28945 0.30232 0.31082 0.31283 0.31873 0.32238 0.32731 0.33168 0.33366 0.33902 0.34151 0.34425 0.35105 0.35219 0.35870 0.36414 0.36668 0.36865 0.37291 0.37879 0.38073 0.38632 0.38915 0.39704 0.39793 0.40010 0.40539 0.40890 0.40987 0.41542 0.41809 0.42017 0.43075 0.43737 0.44093 0.44173 0.44401 0.45406 0.45692 0.45908 0.46022 0.47173 0.47644 0.48373 0.49707 0.51382 0.51685 0.52172 0.52560 0.53199 0.53527 0.53713 0.54520 0.55570 0.56142 0.57454 0.57998 0.59219 0.59303 0.60260 0.61095 0.62470 0.62837 0.64102 0.64465 0.65237 0.65793 0.66180 0.66792 0.68092 0.69163 0.70025 0.71085 0.72175 0.72718 0.74088 0.74714 0.74898 0.77187 0.77796 0.79878 0.81729 0.82259 0.83863 0.86710 0.87771 0.88735 0.89817 0.91573 0.92285 0.92863 0.94385 0.95265 0.95474 0.95932 0.97205 0.98226 0.98692 0.99425 0.99586 1.01185 1.01895 1.02752 1.05657 1.06035 1.06494 1.07103 1.07975 1.09249 1.09954 1.10368 1.12129 1.13948 1.14269 1.15341 1.15747 1.17628 1.19217 1.21338 1.23302 1.23822 1.25832 1.27654 1.28846 1.29564 1.30104 1.32484 1.33143 1.36013 1.40491 1.41820 1.43151 1.48437 1.51141 1.52144 1.53497 1.57688 1.76640 22.27883 22.39265 22.43931 22.50498 22.51675 22.55884 22.57295 22.58023 22.58440 22.59050 22.60531 22.62038 22.64031 22.65018 22.67795 22.69450 22.70261 22.71010 22.72964 22.73994 22.76108 22.78826 22.80037 22.81334 22.84349 31.50078 31.57592 41.55711 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 O N 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 H H H -0.453456 -0.158578 -0.112386 -0.089506 -0.034351 0.049573 0.296098 0.235688 -0.063129 0.422640 -0.399255 -0.399640 -0.353035 0.335314 -0.380865 -0.396497 -0.237984 -0.246392 -0.664026 -0.370660 -0.406267 0.441193 -0.399073 -0.393630 -0.255991 -0.244400 -0.812390 -0.250593 0.263278 0.242254 0.213101 0.249447 0.349466 0.239749 0.274270 0.229632 0.228622 0.241929 0.220890 0.230076 0.226481 0.226602 0.286414 0.264563 0.225412 0.221994 0.223643 0.232613 0.226768 0.224391 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 28 O N 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 -0.103990 -0.158578 -0.112386 -0.089506 -0.034351 0.049573 0.296098 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