Gaussian 09 GINC-KIMIK2064 CBGUSER 000068860 EM64L-G09RevD.01 3-Jun-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 368.2570999999997 0 1 AuxInfo=1/0/N:26,27,25,14,22,23,19,20,16,28,10,29,9,13,7,11,24,12,21,8,18,17,15,6,5,2,4,3,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,14.3,17.3,18.3,19.3,21.3,22.3,23.3,24.1/rA:57OOOONN1CCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CCCC3C2HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s2s7;s5;s9;s1s8;s10;s12;s12;s3s13;s14;s4s15s16;s1;s18;s18;;s19s21;s20s21;s21;s3;s24;s4;s24;s6s28;s7;s7;s8;s9;s9;s10;s10;s5;s11;s11;s13;s14;s2;s16;s19;s20;s22;s23;s26;s26;s26;s25;s25;s25;s27;s27;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17149.inp" -scrdir="/scratch/" chk=000068860.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000068860 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 16 16 16 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 1 1 2 2 3 3 4 4 5 5 5 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 16 16 18 18 19 19 20 20 21 21 21 22 23 24 24 25 25 25 26 26 26 27 27 27 28 28 11 18 8 42 15 25 17 27 7 9 37 29 8 30 31 11 32 10 33 34 12 35 36 38 39 13 14 15 40 16 41 17 17 43 19 20 22 44 23 45 22 23 24 46 47 26 28 51 52 53 48 49 50 54 55 56 29 57 1.4243 1.3692 1.4305 0.9724 1.3624 1.4262 1.3621 1.4264 1.4566 1.4566 1.0195 1.1602 1.5306 1.0982 1.0975 1.5272 1.0965 1.5292 1.0975 1.0976 1.508 1.0981 1.0981 1.0964 1.097 1.3948 1.395 1.3949 1.0849 1.3948 1.0869 1.3949 1.3948 1.0845 1.3949 1.395 1.3948 1.0859 1.3948 1.0866 1.395 1.3949 1.4543 1.0872 1.0875 1.5215 1.3629 1.095 1.0954 1.0955 1.0959 1.0936 1.095 1.0953 1.0954 1.0951 1.4227 1.0874 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 11 8 15 17 7 7 9 5 5 5 8 8 30 2 2 2 7 7 11 5 5 5 10 10 33 9 9 9 12 12 35 1 1 1 8 8 38 10 10 13 12 12 15 12 12 16 3 3 13 14 14 17 4 4 15 1 1 19 18 18 22 18 18 23 22 22 23 19 19 21 20 20 21 21 21 26 3 3 3 51 51 52 24 24 24 48 48 49 4 4 4 54 54 55 24 24 29 1 2 3 4 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 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 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 18 42 25 27 9 37 37 8 30 31 30 31 31 7 11 32 11 32 32 10 33 34 33 34 34 12 35 36 35 36 36 8 38 39 38 39 39 13 14 14 15 40 40 16 41 41 13 17 17 17 43 43 15 16 16 19 20 20 22 44 44 23 45 45 23 24 24 21 46 46 21 47 47 26 28 28 51 52 53 52 53 53 48 49 50 49 50 50 54 55 56 55 56 56 29 57 57 116.6981 107.5593 117.0298 117.027 110.9443 109.7985 109.7683 112.0796 110.0327 110.6248 108.3299 109.741 105.8166 108.1764 108.6841 107.2413 113.2898 110.2652 108.9934 110.9887 109.7093 110.1317 109.2083 109.4376 107.2851 111.5284 110.3251 110.3182 109.3252 109.4426 105.7313 108.8428 108.0336 112.4241 109.4096 108.6658 109.4277 120.0054 119.9916 120.0029 119.998 116.6787 123.3231 119.9979 120.6069 119.3951 119.458 120.5445 119.9975 119.9993 115.9438 124.0569 120.549 119.4466 120.0044 120.0001 119.9999 120.0 120.002 122.3529 117.6223 119.9961 120.2894 119.7146 119.9947 120.0007 120.0046 120.0004 118.8884 121.1112 120.0068 118.8124 121.1797 117.2071 120.5722 122.2168 107.0941 111.6479 111.6427 106.8231 106.8232 112.4198 110.0942 113.1819 110.4223 106.839 108.4221 107.7032 111.6319 111.6189 107.1094 112.3876 106.8562 106.8547 124.9277 119.3973 115.6748 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A98 A99 6 6 29 29 28 28 49 49 -1 -2 180.4596 estimate D2E/DX2|estimate D2E/DX2 179.9481 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 18 18 18 11 11 42 42 42 25 25 15 15 15 27 27 17 17 17 9 9 9 37 37 37 7 7 7 37 37 37 5 5 5 30 30 30 31 31 31 2 2 2 7 7 7 32 32 32 5 5 5 33 33 33 34 34 34 9 9 35 35 36 36 10 10 14 14 10 10 13 13 12 12 40 40 12 12 41 41 3 3 13 13 14 14 43 43 1 1 20 20 1 1 19 19 18 18 44 44 18 18 45 45 23 23 24 24 22 22 24 24 22 22 23 23 21 21 21 28 28 28 21 21 26 26 1 1 1 1 1 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 24 24 24 24 24 24 24 24 24 24 11 11 11 18 18 8 8 8 15 15 25 25 25 17 17 27 27 27 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 26 26 28 28 28 28 8 38 39 19 20 7 11 32 13 17 51 52 53 15 16 54 55 56 8 30 31 8 30 31 10 33 34 10 33 34 2 11 32 2 11 32 2 11 32 1 38 39 1 38 39 1 38 39 12 35 36 12 35 36 12 35 36 13 14 13 14 13 14 15 40 15 40 16 41 16 41 3 17 3 17 17 43 17 43 4 16 4 16 4 15 4 15 22 44 22 44 23 45 23 45 21 46 21 46 21 47 21 47 19 46 19 46 20 47 20 47 26 28 26 28 48 49 50 48 49 50 29 57 29 57 -150.7078 90.5819 -30.2663 -29.9946 150.0018 60.0733 -176.5371 -58.8476 -0.0559 179.9913 -179.9971 63.3984 -63.3954 179.9909 0.013 -63.356 63.3634 179.9993 177.5912 56.9849 -59.5798 56.0788 -64.5275 178.9078 179.5704 58.7902 -59.0803 -58.8995 -179.6797 62.4498 -177.3448 62.0968 -60.3588 -55.7564 -176.3148 61.2297 59.3274 -61.2309 176.3135 -61.6578 56.1855 175.6095 58.6123 176.4557 -64.1204 -178.2284 -60.3851 59.0389 -179.0755 59.2232 -57.2298 -58.0 -179.7012 63.8458 59.1685 -62.5327 -178.9858 89.9976 -89.9486 -147.7241 32.3297 -32.3529 147.7008 -179.9615 -0.1034 -0.0152 179.8429 179.9549 0.0721 0.0087 -179.8742 -179.9378 0.0153 0.214 -179.833 -0.0022 -179.9742 179.8821 -0.0899 -0.034 179.9437 -179.9866 -0.0089 179.9803 0.0023 -0.0501 179.9719 -179.9928 -1.7732 0.0108 178.2304 179.9989 0.0344 -0.0046 -179.9691 -0.007 179.9821 -178.3095 1.6796 -0.0053 -179.6466 179.9594 0.3181 -0.003 -179.9918 179.9997 0.0109 0.0092 179.6417 -179.9936 -0.361 -60.6929 120.0015 119.3098 -59.9958 -48.1877 -167.6737 71.5006 131.1056 11.6195 -109.2061 179.2437 -0.898 -0.0262 179.832 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 292 342 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 57 57 57 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= 26565 NPrTT= 135114 LenC2= 19538 LenP2D= 57401. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 346 RedAO= T EigKep= 4.33D-04 NBF= 346 NBsUse= 346 1.00D-06 EigRej= -1.00D+00 NBFU= 346 Using GEDIIS/GDIIS optimizer. local minimum Step number 54 out of a maximum of 292 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00075 0.00147 0.00208 0.00264 0.00329 0.00441 0.00502 0.00564 0.00856 0.01031 0.01308 0.01406 0.01601 0.01642 0.01761 0.01858 0.01994 0.02061 0.02119 0.02131 0.02154 0.02157 0.02158 0.02162 0.02166 0.02170 0.02187 0.02195 0.02198 0.02206 0.02281 0.02309 0.02380 0.02519 0.02726 0.02801 0.03411 0.04267 0.04556 0.04573 0.05002 0.05280 0.05538 0.05565 0.05682 0.05922 0.06938 0.07043 0.07354 0.08493 0.09092 0.09143 0.09237 0.09725 0.09810 0.10028 0.10151 0.10716 0.10765 0.11157 0.12540 0.12757 0.12847 0.13005 0.13830 0.14587 0.15249 0.15704 0.15891 0.15985 0.16000 0.16006 0.16013 0.16022 0.16034 0.16053 0.16060 0.16075 0.16106 0.16217 0.16306 0.16460 0.16632 0.16941 0.21102 0.21548 0.21895 0.22176 0.22275 0.22518 0.22920 0.22961 0.23360 0.23578 0.24244 0.24514 0.24738 0.24976 0.25048 0.25398 0.25703 0.26360 0.26910 0.28974 0.29216 0.29967 0.30418 0.31168 0.31718 0.33212 0.33701 0.33827 0.33856 0.33930 0.33948 0.34005 0.34051 0.34066 0.34117 0.34130 0.34167 0.34199 0.34213 0.34241 0.34258 0.34291 0.34424 0.34646 0.34960 0.35120 0.35179 0.35194 0.35206 0.35383 0.35468 0.36153 0.36446 0.37587 0.37919 0.39219 0.40837 0.41465 0.41722 0.42158 0.42394 0.42808 0.42887 0.43382 0.44313 0.44735 0.46140 0.46261 0.46429 0.46604 0.46733 0.47054 0.48097 0.51386 0.52467 0.52584 0.52785 0.54488 0.57665 0.80913 1.24333 RFO step: Lambda=-4.24231224D-08. 1 2 0.00076014 0.00000031 0.00000016 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 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 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2.08111 2.09223 2.09401 2.09408 2.07836 2.69846 2.07095 2.05823 1.90485 2.04622 2.04196 2.04734 1.98821 1.96795 1.94309 1.94709 1.93170 1.88501 1.88642 1.86759 1.95110 1.86692 1.92316 1.97313 1.88989 1.85742 1.93645 1.88227 1.97548 1.90571 1.89918 1.86232 1.96122 1.90321 1.87857 1.91470 1.93844 1.86469 1.89824 1.91299 1.91137 1.91348 1.89533 1.93202 2.09137 2.12325 2.06834 2.11824 2.07603 2.08890 2.11004 2.08992 2.08322 2.17990 2.01698 2.08630 2.10389 2.08296 2.09633 2.02030 2.18332 2.07956 2.18167 2.01639 2.08512 2.08607 2.11349 2.08363 2.09790 2.06809 2.11706 2.04240 2.10770 2.13303 2.13167 2.06194 2.08950 2.12289 2.06379 2.09590 2.06866 2.11411 2.10033 1.83359 1.94447 1.94663 1.91405 1.91659 1.90732 1.93904 1.94300 1.93791 1.89429 1.87167 1.87510 1.94529 1.94529 1.83164 1.91069 1.91467 1.91481 2.16716 2.10933 2.00658 3.17233 3.14206 -3.12140 1.07004 -1.05262 0.01446 -3.12250 0.85885 3.02749 -1.24360 -0.00089 -3.13908 -3.13850 1.07342 -1.06308 3.13751 -0.00054 -1.07074 1.06974 3.14118 -2.08167 2.09430 0.01686 1.84815 -0.25907 -2.33651 2.92755 0.84121 -1.21478 -0.99356 -3.07990 1.14730 -3.13869 1.03659 -1.01692 -0.99540 -3.10332 1.12636 1.01945 -1.08846 3.14122 -1.26553 0.82591 2.93880 0.88956 2.98100 -1.18929 2.96199 -1.22975 0.88314 -3.08498 1.07140 -0.94534 -1.01273 -3.13953 1.12692 1.01376 -1.11304 -3.12979 1.29415 -1.82397 -2.86878 0.29628 -0.81133 2.35374 -3.11598 0.03063 0.00287 -3.13370 3.11474 -0.02985 -0.00368 3.13492 -3.13786 0.00020 -0.00133 3.13674 0.00142 3.13961 -3.13719 0.00100 -0.00239 3.13588 -3.14078 -0.00251 3.13966 0.00172 0.00149 -3.13645 3.13583 -0.00921 -0.01056 3.12759 -3.13103 0.02803 0.01492 -3.10921 -0.01036 -3.13873 3.13462 0.00624 0.00146 -3.10274 3.12509 0.02090 0.02588 -3.12913 -3.12644 0.00173 -0.02135 3.08217 3.13113 -0.04853 -0.28329 2.84397 2.84701 -0.30892 -0.90191 -3.01536 1.17949 2.25390 0.14046 -1.94788 3.11611 -0.04310 -0.04008 3.08390 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000049 0.000008 0.003715 0.000760 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.863606e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 1 1 2 2 3 3 4 4 5 5 5 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 16 16 18 18 19 19 20 20 21 21 21 22 23 24 24 25 25 25 26 26 26 27 27 27 28 28 11 18 8 42 15 25 17 27 7 9 37 29 8 30 31 11 32 10 33 34 12 35 36 38 39 13 14 15 40 16 41 17 17 43 19 20 22 44 23 45 22 23 24 46 47 26 28 51 52 53 48 49 50 54 55 56 29 57 1.4771 1.3914 1.4719 0.9909 1.399 1.4648 1.4008 1.4632 1.4754 1.4792 1.025 1.1998 1.5523 1.1127 1.1053 1.5244 1.1139 1.5496 1.1051 1.1166 1.522 1.1086 1.1074 1.1068 1.1068 1.4226 1.4092 1.4101 1.0957 1.4174 1.0964 1.4341 1.4103 1.0941 1.4185 1.4216 1.4098 1.0934 1.4001 1.0941 1.4225 1.4309 1.4837 1.0946 1.0949 1.5178 1.3817 1.0997 1.108 1.1072 1.1051 1.1013 1.1072 1.1081 1.1081 1.0998 1.428 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 11 8 15 17 7 7 9 5 5 5 8 8 30 2 2 2 7 7 11 5 5 5 10 10 33 9 9 9 12 12 35 1 1 1 8 8 38 10 10 13 12 12 15 12 12 16 3 3 13 14 14 17 4 4 15 1 1 19 18 18 22 18 18 23 22 22 23 19 19 21 20 20 21 21 21 26 3 3 3 51 51 52 24 24 24 48 48 49 4 4 4 54 54 55 24 24 29 1 2 3 4 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 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 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 18 42 25 27 9 37 37 8 30 31 30 31 31 7 11 32 11 32 32 10 33 34 33 34 34 12 35 36 35 36 36 8 38 39 38 39 39 13 14 14 15 40 40 16 41 41 13 17 17 17 43 43 15 16 16 19 20 20 22 44 44 23 45 45 23 24 24 21 46 46 21 47 47 26 28 28 51 52 53 52 53 53 48 49 50 49 50 50 54 55 56 55 56 56 29 57 57 117.9261 109.1357 117.2392 116.9947 117.2909 113.9022 112.7416 111.3195 111.557 110.6797 108.0051 108.0924 107.0089 111.7926 106.959 110.1862 113.0623 108.2797 106.4229 110.9492 107.8463 113.1812 109.1939 108.8193 106.7009 112.3779 109.0474 107.6323 109.6985 111.0633 106.8384 108.7612 109.5995 109.5133 109.6303 108.6028 110.6995 119.8289 121.65 118.508 121.3656 118.9469 119.6869 120.8963 119.7447 119.3588 124.9018 115.5627 119.5352 120.5436 119.3444 120.1118 115.7532 125.0957 119.1508 125.001 115.5307 119.4678 119.5238 121.0937 119.3822 120.201 118.4934 121.2978 117.0238 120.7645 122.2087 122.1338 118.1433 119.7187 121.6312 118.2505 120.0835 118.5245 121.1261 120.3442 105.0529 111.4093 111.531 109.6674 109.818 109.2827 111.1 111.3239 111.0292 108.54 107.2421 107.4332 111.4571 111.4548 104.9446 109.4753 109.7032 109.7115 124.1702 120.8512 114.9717 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A98 6 29 28 49 -1 181.7469 -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 18 18 18 11 11 42 42 42 25 25 15 15 15 27 27 17 17 17 9 9 9 37 37 37 7 7 7 37 37 37 5 5 5 30 30 30 31 31 31 2 2 2 7 7 7 32 32 32 5 5 5 33 33 33 34 34 34 9 9 35 35 36 36 10 10 14 14 10 10 13 13 12 12 40 40 12 12 41 41 3 3 13 13 14 14 43 43 1 1 20 20 1 1 19 19 18 18 44 44 18 18 45 45 23 23 24 24 22 22 24 24 22 22 23 23 21 21 21 28 28 28 21 21 26 1 1 1 1 1 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 24 24 24 24 24 24 24 24 24 11 11 11 18 18 8 8 8 15 15 25 25 25 17 17 27 27 27 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 26 26 28 28 28 8 38 39 19 20 7 11 32 13 17 51 52 53 15 16 54 55 56 8 30 31 8 30 31 10 33 34 10 33 34 2 11 32 2 11 32 2 11 32 1 38 39 1 38 39 1 38 39 12 35 36 12 35 36 12 35 36 13 14 13 14 13 14 15 40 15 40 16 41 16 41 3 17 3 17 17 43 17 43 4 16 4 16 4 15 4 15 22 44 22 44 23 45 23 45 21 46 21 46 21 47 21 47 19 46 19 46 20 47 20 47 26 28 26 28 48 49 50 48 49 50 29 57 29 -178.8127 61.3479 -60.2702 0.8079 -178.9166 49.2192 173.4818 -71.2384 -0.0407 -179.8449 -179.8435 61.4844 -60.9277 179.7705 -0.0261 -61.3492 61.2914 179.9755 -119.2989 119.9742 0.9419 105.9155 -14.8114 -133.8437 167.7397 48.1958 -69.5975 -56.9749 -176.5189 65.6879 -179.8204 59.4056 -58.2563 -57.0295 -177.8035 64.5346 58.4233 -62.3507 179.9874 -72.5062 47.3142 168.38 50.9758 170.7961 -68.1381 169.7196 -70.4601 50.6057 -176.708 61.4362 -54.1136 -57.9738 -179.8296 64.6206 58.1374 -63.7184 -179.2681 74.1448 -104.5166 -164.3705 16.9681 -46.4922 134.8465 -178.5432 1.7421 0.1601 -179.5547 178.4668 -1.6988 -0.2117 179.6227 -179.7784 0.0185 -0.0657 179.7312 0.0851 179.8905 -179.7499 0.0554 -0.1413 179.6682 -179.9567 -0.1472 179.8872 0.0969 0.0833 -179.707 179.6864 -0.512 -0.5991 179.2026 -179.4083 1.5961 0.8508 -178.1447 -0.5953 -179.8379 179.5996 0.357 0.0815 -177.7722 179.0484 1.1947 1.4785 -179.2905 -179.1414 0.0896 -1.2171 176.5979 179.4124 -2.7726 -16.2842 162.8895 163.0632 -17.7631 -51.6065 -172.7039 67.6505 129.2131 8.1157 -111.5299 178.528 -2.4782 -2.3133 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 368.2570999999997 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-168.0952 -195.5808 -170.1887 -4.9524 0.7139 16.8655 9.8597 -17.6259 7.7662 -4.9524 0.7139 16.8655 -229.8390 -272.7237 7.5029 -224.2936 -188.9308 -54.7484 18.6802 -0.9597 -11.1238 59.3166 -16528.9957 -8495.4076 -780.6421 -567.6362 174.3957 -891.1127 276.8073 2.8715 -5.4944 -5898.5661 -3379.1548 -1392.4916 161.9388 65.1504 18.6572 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 368.2570999999997 AuxInfo=1/0/N:26,27,25,14,22,23,19,20,16,28,10,29,9,13,7,11,24,12,21,8,18,17,15,6,5,2,4,3,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,14.3,17.3,18.3,19.3,21.3,22.3,23.3,24.1/rA:57OOOONN1CCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CCCC3C2HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s2s7;s5;s9;s1s8;s10;s12;s12;s3s13;s14;s4s15s16;s1;s18;s18;;s19s21;s20s21;s21;s3;s24;s4;s24;s6s28;s7;s7;s8;s9;s9;s10;s10;s5;s11;s11;s13;s14;s2;s16;s19;s20;s22;s23;s26;s26;s26;s25;s25;s25;s27;s27;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1282027 0.1189596 0.0652397 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= 317 317 317 317 317 MxSgAt= 57 MxSgA2= 57. 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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= 26565 NPrTT= 135114 LenC2= 21231 LenP2D= 62778. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 346 RedAO= T EigKep= 5.02D-04 NBF= 346 NBsUse= 346 1.00D-06 EigRej= -1.00D+00 NBFU= 346 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= 329 329 329 329 329 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -1301.35576646514 -1301.52396978518 -0.168203320047 -1301.73024666162 -0.206276876442 -1301.01319532968 0.717051331944 -1301.73348335438 -0.720288024702 -1301.81856059222 -0.085077237835 -1301.81917717681 -0.000616584594 -1301.81931426186 -0.000137085046 -1301.81932998190 -0.000015720042 -1301.81905612904 0.000273852863 -1301.81906368678 -0.000007557743 -1301.81906109707 0.000002589712 -1301.81906846464 -0.000007367572 -1301.81906859532 -0.000000130677 -1301.81906860260 -0.000000007281 -1301.81906860329 -0.000000000689 -1301.81906860333 -0.000000000039 -1301.81906860335 -0.000000000027 -1301.81906860 18 1.297373498857e+03 -8.070345834754e+03 2.953763203999e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 381964 IEndB= 381964 NGot= 402653184 MDV= 402407923 LenX= 402407923 LenY= 402287766 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. -1.46467812e+00 -2.71463540e+00 -7.11648012e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 8 8 8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.013533453 0.004104490 0.027091030 0.022220123 -0.010223464 0.014410455 -0.024344244 0.023738601 0.013726900 -0.004149035 0.032895012 0.018298460 0.011451254 0.005642536 0.001199008 0.031342798 0.077412224 -0.012011355 0.005146208 0.000413998 -0.003862942 -0.001058947 0.011993818 0.001450905 -0.000439871 0.008292143 -0.006656606 -0.002033996 0.006068009 -0.001512807 -0.005409628 -0.022045892 -0.010218998 0.007829198 -0.013599555 -0.011553403 0.002619374 -0.011831591 -0.005746176 0.000473270 -0.004871059 -0.001878119 0.024480370 -0.000009489 0.000244694 0.005644804 -0.015514526 -0.008028628 -0.017733336 -0.015413431 -0.008185234 0.001960815 -0.002220583 -0.005737026 0.011939806 0.003366819 -0.015643785 -0.005954545 0.001070610 0.014874307 0.002927690 0.007642790 -0.003243540 0.004022280 -0.009809152 -0.004848531 -0.009237063 -0.002863503 0.010001843 0.022001702 0.016991244 -0.003355102 0.007356388 0.016106713 0.008739033 -0.006169074 0.002971027 0.001783385 -0.017670888 0.006535984 0.004073457 -0.004458910 0.003420992 0.002887669 -0.026841846 -0.070318559 0.011560267 -0.009670310 -0.013120092 0.006145920 0.004784971 0.003666345 0.001323049 -0.002832566 0.001207290 -0.015941477 0.002597502 0.002132488 0.004574930 -0.013035007 -0.004579523 0.005285610 -0.001066822 -0.005788046 -0.004589570 0.007078357 0.000561836 0.001199496 -0.001043776 -0.003034827 -0.010933392 0.003770196 -0.007445582 -0.005017635 -0.002508738 0.005344937 -0.002926183 0.002725203 0.005157137 0.002088908 0.000625000 -0.005271892 -0.003763763 -0.011001127 -0.011222351 0.006783598 -0.006937224 0.003516211 0.001973351 -0.001869557 -0.005515609 -0.002189453 -0.003523802 -0.003588353 0.003519820 0.003394569 0.002511100 -0.003865649 0.001064929 0.005064190 0.002014623 0.001686063 -0.005995152 0.002738291 -0.000483082 0.006997212 -0.001959828 0.003374577 -0.005053354 -0.005260800 -0.004673771 0.004174477 0.002417573 0.006491431 -0.002957177 -0.006307643 0.006694299 -0.006809897 0.000606397 -0.000688366 -0.005705335 -0.007819148 -0.000595034 -0.009634135 -0.000776179 -0.000002603 0.005950600 0.003321094 -0.006736556 -0.000508707 -0.000501102 0.077412224 0.012314244 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1301.86295456699 -1301.86299991652 -0.000045349527 -1301.86299988272 0.000000033798 -1301.86300006372 -0.000000180991 -1301.86300009783 -0.000000034114 -1301.86300010446 -0.000000006631 -1301.86300010492 -0.000000000457 -1301.86300010494 -0.000000000025 -1301.86300010498 -0.000000000035 -1301.86300010 9 1.295390598327e+03 -8.311353746584e+03 3.075553791365e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 381964 IEndB= 381964 NGot= 402653184 MDV= 402407923 LenX= 402407923 LenY= 402287766 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.805924 -18.784973 -18.784085 -18.767860 -14.006796 -13.990463 -9.983024 -9.963145 -9.961681 -9.958222 -9.957275 -9.950440 -9.945345 -9.942965 -9.940680 -9.935343 -9.933268 -9.931523 -9.926980 -9.925645 -9.923563 -9.923087 -9.920117 -9.907112 -9.905816 -9.901461 -9.899520 -9.898541 -9.896452 -0.984978 -0.969992 -0.953080 -0.936033 -0.829234 -0.828253 -0.800708 -0.772401 -0.757769 -0.721650 -0.707428 -0.697644 -0.681399 -0.676517 -0.662662 -0.654283 -0.636253 -0.628955 -0.606323 -0.583691 -0.574947 -0.557382 -0.541034 -0.539302 -0.526791 -0.516169 -0.500024 -0.478448 -0.471960 -0.461514 -0.457871 -0.452897 -0.448265 -0.440122 -0.430128 -0.420136 -0.412784 -0.410364 -0.407905 -0.400589 -0.399574 -0.396288 -0.392582 -0.390424 -0.387115 -0.385154 -0.380547 -0.372656 -0.364786 -0.357854 -0.351480 -0.349626 -0.343973 -0.335210 -0.333543 -0.326678 -0.326569 -0.324311 -0.322378 -0.315863 -0.301458 -0.296464 -0.294310 -0.292621 -0.288279 -0.285340 -0.278962 -0.270706 -0.264502 -0.263101 -0.249156 -0.242201 -0.230325 -0.204714 -0.199822 -0.177385 -0.171523 -0.094905 -0.056519 -0.025621 -0.018217 -0.017066 -0.008108 0.024331 0.033633 0.037889 0.058195 0.058969 0.067386 0.071792 0.073906 0.087963 0.089255 0.095752 0.095892 0.098210 0.101553 0.104034 0.108063 0.108952 0.111520 0.120729 0.121331 0.133591 0.136368 0.138162 0.140310 0.142571 0.149198 0.150631 0.155361 0.157444 0.161257 0.161283 0.168567 0.170614 0.172831 0.173209 0.174992 0.179004 0.187668 0.189717 0.194107 0.195643 0.200402 0.204964 0.209133 0.212011 0.219930 0.223450 0.225510 0.233786 0.237365 0.238408 0.242922 0.252352 0.258939 0.266338 0.273108 0.275122 0.280348 0.286223 0.289940 0.294098 0.299942 0.303188 0.306128 0.308331 0.311361 0.316070 0.316312 0.326110 0.328839 0.333325 0.333823 0.342108 0.343008 0.347201 0.356710 0.358907 0.362380 0.369287 0.373841 0.376948 0.381260 0.382017 0.389733 0.391162 0.394275 0.399340 0.401180 0.406207 0.411165 0.416372 0.418729 0.423204 0.426487 0.429924 0.432480 0.435159 0.444484 0.448452 0.450114 0.452509 0.462641 0.467441 0.468628 0.474802 0.478107 0.492895 0.499874 0.505537 0.513796 0.521894 0.532881 0.538914 0.544725 0.554154 0.561627 0.581543 0.595190 0.601962 0.605312 0.616529 0.622088 0.625595 0.628828 0.642592 0.652039 0.659144 0.666898 0.677493 0.689212 0.697843 0.728628 0.742781 0.746050 0.760225 0.764873 0.775709 0.783860 0.797889 0.804398 0.823770 0.842278 0.848219 0.852470 0.859256 0.862842 0.871353 0.874132 0.882484 0.892015 0.898671 0.904000 0.924835 0.937187 0.951432 0.952674 0.962368 0.966394 0.975221 0.987939 0.997697 1.005830 1.026283 1.036910 1.041738 1.047459 1.053245 1.061149 1.065547 1.068359 1.076294 1.080181 1.087884 1.104716 1.109332 1.118765 1.127515 1.139267 1.147420 1.149829 1.166411 1.177697 1.192553 1.195455 1.224407 1.240569 1.247864 1.267549 1.297902 1.300606 1.316170 1.338447 1.341908 1.360272 1.371862 1.397285 1.403748 1.428560 1.470408 1.502684 1.541466 1.711917 1.791140 1.812120 1.837036 22.272384 22.306106 22.459337 22.473772 22.518007 22.530049 22.539718 22.550636 22.563867 22.571882 22.590529 22.593469 22.615176 22.617503 22.631029 22.667605 22.674898 22.688303 22.715999 22.721991 22.735699 22.774266 22.802736 31.494841 31.499301 41.499022 41.563583 41.568474 41.574931 29.115584 29.116352 29.116311 29.118500 22.048142 22.049433 15.956507 15.958993 15.957383 15.955814 15.955612 15.956214 15.958254 15.948542 15.957834 15.954819 15.958278 15.954229 15.954090 15.954416 15.953972 15.959009 15.953968 15.955476 15.955217 15.954603 15.956378 15.953417 15.954762 2.519900 2.481331 2.602687 2.531047 1.765236 2.184471 1.533682 1.553701 1.590610 1.614409 1.621066 1.602024 1.692914 1.684961 1.597941 1.514601 1.636457 1.598181 1.683719 1.621333 1.495986 1.468566 1.493488 1.637559 1.462446 1.565422 1.382295 1.446558 1.315058 1.210913 1.386356 1.319376 1.563961 1.351313 1.427222 1.381827 1.297990 1.191538 1.385167 1.150569 1.183238 1.168260 1.210481 1.133186 1.328908 1.411673 1.456500 1.381875 1.413490 1.370922 1.232703 1.110905 1.130750 1.462782 1.407376 1.488764 1.283956 1.253783 1.401802 1.399140 1.494009 1.426135 1.944482 1.940959 1.986157 1.509382 2.061929 1.739350 2.248018 1.463503 1.266632 1.411235 2.192458 1.509525 1.623703 1.708257 1.833079 1.547539 1.374495 1.550527 1.654431 1.696467 1.793527 1.662188 1.902821 1.576888 1.636440 1.521870 1.826321 1.382585 1.137343 1.160754 1.217224 1.354634 1.532204 1.335482 1.443591 1.472084 1.443805 1.443827 1.429080 1.367104 1.651982 1.193140 1.411628 1.429328 1.174210 1.401861 1.273259 1.319649 1.469400 1.570037 1.567700 1.408765 1.255333 1.206372 1.461712 1.218653 1.490762 1.403018 1.502662 1.423352 1.406756 1.359868 1.482796 1.688579 1.514600 1.581775 1.591455 1.560916 1.537557 1.839849 1.135525 1.652739 1.516086 1.532391 1.224382 1.388824 1.572993 1.680516 1.658530 1.741369 1.525655 1.720550 1.547112 1.953939 1.631636 1.629137 1.478901 1.434267 1.473034 1.721079 1.401570 1.686485 1.716163 1.757046 1.673553 1.468695 1.628746 1.877022 1.846104 1.853845 1.758274 1.802315 2.000141 1.824458 2.266394 1.907532 1.881339 1.853346 1.970717 2.056160 2.283942 1.860562 1.882272 1.764408 2.224765 2.017616 2.065494 1.814031 1.850104 1.993821 1.604330 2.030943 2.094706 1.779938 2.037838 1.740082 1.892417 1.943028 1.855907 1.976673 1.656813 2.024913 1.934326 2.111995 2.146937 2.378640 2.325524 2.109706 2.785408 2.519193 2.563889 2.759012 2.388078 2.296518 2.317443 2.301364 2.362756 1.913287 2.187750 2.361551 2.082237 2.086266 2.360856 2.160563 2.358510 2.623201 2.361859 2.564352 2.409942 2.362675 2.382462 2.668766 2.774103 2.983592 3.247641 3.067814 2.843613 2.830564 2.870821 2.914871 3.064623 2.880049 2.991918 2.884941 2.871937 2.906981 3.001013 2.870017 3.019414 2.928617 2.959711 2.862744 3.081056 3.022584 3.099954 2.807112 2.529392 2.731256 2.741362 2.732773 2.638209 2.724057 2.865016 2.773095 2.692031 2.721771 2.687418 2.747940 2.783984 2.704753 2.908122 2.814180 2.817472 2.763855 2.874354 2.856069 2.899547 2.796628 2.787554 2.956845 2.936859 3.041460 2.845107 2.981361 3.050762 3.116881 3.030904 2.796378 3.083721 3.032105 3.273458 3.469254 4.830472 5.345299 5.435633 5.406806 57.409593 57.408284 57.410128 57.410927 57.391267 57.395380 57.409467 57.407716 57.405905 57.402298 57.404869 57.403328 57.402026 57.391737 57.382351 57.397117 57.390876 57.390554 57.399523 57.397526 57.395670 57.380456 57.384974 80.060104 80.072105 105.849508 105.842314 105.840898 105.840318 1.295390598327D+03 PT49622.700S Sat Jun 3 22:14:22 2017 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S 1.13220 0.85947 0.93663 0.89627 1.25706 1.07256 1.14689 0.41442 0.21940 0.30603 1.13230 0.85949 0.94363 0.91248 1.14858 1.13383 1.17936 0.37536 0.34321 0.39112 1.13221 0.85947 0.93973 0.88252 1.09600 1.12198 1.25460 0.23292 0.29036 0.41397 1.13220 0.85947 0.93951 0.88085 0.96406 1.22434 1.28491 0.10564 0.38848 0.44240 1.15935 0.83094 0.83643 0.76779 1.07913 1.04339 0.93569 0.29141 0.21209 0.10813 1.16034 0.82969 0.94591 0.73021 0.85835 1.04631 0.84213 0.20267 0.16432 0.22605 1.17428 0.81415 0.73332 0.62224 0.89695 0.88029 0.88288 0.12899 0.13441 0.16429 1.17439 0.81396 0.74295 0.56968 0.89523 0.84368 0.83072 0.11849 0.10374 0.04764 1.17430 0.81418 0.73598 0.60510 0.84832 0.89241 0.90925 0.11648 0.13904 0.14549 1.17421 0.81411 0.72180 0.68601 0.90701 0.90264 0.89041 0.16636 0.16771 0.15655 1.17431 0.81411 0.74738 0.60473 0.92216 0.90250 0.80357 0.12764 0.08789 0.10118 1.17433 0.81390 0.75248 0.37641 0.91550 0.88442 0.81126 -0.20563 -0.14937 0.07997 1.17424 0.81396 0.74319 0.55077 0.92962 0.90142 0.84225 0.21234 0.15584 0.26527 1.17431 0.81398 0.74555 0.55283 0.92099 0.89924 0.82450 0.07514 0.23658 0.25045 1.17430 0.81389 0.77219 0.26144 0.96159 0.79757 0.83447 -0.07035 0.05510 0.15483 1.17426 0.81406 0.74680 0.51250 0.94960 0.88608 0.82856 0.13786 0.08261 0.22762 1.17429 0.81392 0.77144 0.27672 0.83893 0.89161 0.86655 -0.07864 0.06903 0.15846 1.17439 0.81396 0.77900 0.26217 0.83394 0.80376 0.92931 0.10635 -0.06116 -0.02832 1.17427 0.81406 0.74825 0.52371 0.83659 0.92719 0.89795 0.17276 0.11050 0.15637 1.17431 0.81406 0.74934 0.53671 0.84298 0.89866 0.90659 0.22059 0.05268 0.19083 1.17425 0.81390 0.75265 0.40509 0.84918 0.90820 0.89763 0.07976 -0.10420 -0.14644 1.17435 0.81394 0.74989 0.55818 0.83042 0.90231 0.89982 0.21288 0.09190 0.18936 1.17436 0.81398 0.75333 0.53393 0.81208 0.92275 0.89552 0.17662 0.16122 0.13770 1.17446 0.81381 0.76284 0.43002 0.90952 0.92824 0.71879 -0.12841 -0.05985 0.20068 1.17427 0.81429 0.74872 0.67880 0.74256 0.95592 0.96945 0.07252 0.21257 0.19244 1.17417 0.81424 0.72497 0.73286 0.86050 0.95341 0.93142 0.14537 0.24868 0.21712 1.17428 0.81429 0.74875 0.67756 0.75577 0.94532 0.96609 0.09612 0.19695 0.18768 1.17428 0.81414 0.74669 0.49724 0.94613 0.87429 0.83932 0.16551 0.04074 0.25907 1.17458 0.81367 0.78520 0.29540 0.81298 0.94038 0.80465 0.21364 0.16082 0.19407 0.52318 0.29988 0.51368 0.22446 0.52372 0.29355 0.51983 0.24950 0.52210 0.27242 0.51831 0.28425 0.51557 0.25721 0.51442 0.25303 0.51891 0.25469 0.51340 0.26379 0.51943 0.21539 0.52171 0.24385 0.49997 0.16123 0.51977 0.22928 0.52013 0.22298 0.51530 0.22926 0.51996 0.23840 0.51833 0.22336 0.51004 0.24315 0.51174 0.22830 0.51056 0.25099 0.51624 0.23010 0.51679 0.25982 0.51708 0.26275 0.51679 0.26250 0.51684 0.26339 0.51651 0.23158 0.51169 0.22821 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 O O O 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 H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.240942 -0.419360 -0.223743 -0.221872 -0.264343 -0.005985 -0.431803 -0.140473 -0.380549 -0.586802 -0.285459 0.546737 -0.588895 -0.493576 0.244979 -0.359946 0.217674 0.386610 -0.361646 -0.386736 0.369990 -0.423044 -0.381499 0.249908 -0.561543 -0.802745 -0.562812 -0.357414 -0.195400 0.176944 0.261856 0.182737 0.230666 0.205484 0.197440 0.227219 0.232557 0.226399 0.222810 0.265184 0.234441 0.338801 0.250957 0.256885 0.255438 0.241640 0.258310 0.246805 0.259956 0.238450 0.253661 0.223398 0.220165 0.220711 0.219764 0.251910 0.260103 0.00000 -13.99046 -9.98302 -9.96315 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0.08796 0.08926 0.09575 0.09589 0.09821 0.10155 0.10403 0.10806 0.10895 0.11152 0.12073 0.12133 0.13359 0.13637 0.13816 0.14031 0.14257 0.14920 0.15063 0.15536 0.15744 0.16126 0.16128 0.16857 0.17061 0.17283 0.17321 0.17499 0.17900 0.18767 0.18972 0.19411 0.19564 0.20040 0.20496 0.20913 0.21201 0.21993 0.22345 0.22551 0.23379 0.23736 0.23841 0.24292 0.25235 0.25894 0.26634 0.27311 0.27512 0.28035 0.28622 0.28994 0.29410 0.29994 0.30319 0.30613 0.30833 0.31136 0.31607 0.31631 0.32611 0.32884 0.33332 0.33382 0.34211 0.34301 0.34720 0.35671 0.35891 0.36238 0.36929 0.37384 0.37695 0.38126 0.38202 0.38973 0.39116 0.39427 0.39934 0.40118 0.40621 0.41116 0.41637 0.41873 0.42320 0.42649 0.42992 0.43248 0.43516 0.44448 0.44845 0.45011 0.45251 0.46264 0.46744 0.46863 0.47480 0.47811 0.49289 0.49987 0.50554 0.51380 0.52189 0.53288 0.53891 0.54472 0.55415 0.56163 0.58154 0.59519 0.60196 0.60531 0.61653 0.62209 0.62559 0.62883 0.64259 0.65204 0.65914 0.66690 0.67749 0.68921 0.69784 0.72863 0.74278 0.74605 0.76022 0.76487 0.77571 0.78386 0.79789 0.80440 0.82377 0.84228 0.84822 0.85247 0.85926 0.86284 0.87135 0.87413 0.88248 0.89202 0.89867 0.90400 0.92484 0.93719 0.95143 0.95267 0.96237 0.96639 0.97522 0.98794 0.99770 1.00583 1.02628 1.03691 1.04174 1.04746 1.05324 1.06115 1.06555 1.06836 1.07629 1.08018 1.08788 1.10472 1.10933 1.11877 1.12752 1.13927 1.14742 1.14983 1.16641 1.17770 1.19255 1.19545 1.22441 1.24057 1.24786 1.26755 1.29790 1.30061 1.31617 1.33845 1.34191 1.36027 1.37186 1.39729 1.40375 1.42856 1.47041 1.50268 1.54147 1.71192 1.79114 1.81212 1.83704 22.27238 22.30611 22.45934 22.47377 22.51801 22.53005 22.53972 22.55064 22.56387 22.57188 22.59053 22.59347 22.61518 22.61750 22.63103 22.66760 22.67490 22.68830 22.71600 22.72199 22.73570 22.77427 22.80274 31.49484 31.49930 41.49902 41.56358 41.56847 41.57493 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.80592 -18.78497 -18.78408 -18.76786 -14.00680 -13.99046 -9.98302 -9.96315 -9.96168 -9.95822 -9.95728 -9.95044 -9.94534 -9.94296 -9.94068 -9.93534 -9.93327 -9.93152 -9.92698 -9.92564 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368.2570999999997 AuxInfo=1/0/N:26,27,25,14,22,23,19,20,16,28,10,29,9,13,7,11,24,12,21,8,18,17,15,6,5,2,4,3,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,14.3,17.3,18.3,19.3,21.3,22.3,23.3,24.1/rA:57OOOONN1CCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CCCC3C2HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s2s7;s5;s9;s1s8;s10;s12;s12;s3s13;s14;s4s15s16;s1;s18;s18;;s19s21;s20s21;s21;s3;s24;s4;s24;s6s28;s7;s7;s8;s9;s9;s10;s10;s5;s11;s11;s13;s14;s2;s16;s19;s20;s22;s23;s26;s26;s26;s25;s25;s25;s27;s27;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000068860 EM64L-G09RevD.01 3-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 165 C1[X(C23H28N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 368.2570999999997 0 1 AuxInfo=1/0/N:26,27,25,14,22,23,19,20,16,28,10,29,9,13,7,11,24,12,21,8,18,17,15,6,5,2,4,3,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,14.3,17.3,18.3,19.3,21.3,22.3,23.3,24.1/rA:57OOOONN1CCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CCCC3C2HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s2s7;s5;s9;s1s8;s10;s12;s12;s3s13;s14;s4s15s16;s1;s18;s18;;s19s21;s20s21;s21;s3;s24;s4;s24;s6s28;s7;s7;s8;s9;s9;s10;s10;s5;s11;s11;s13;s14;s2;s16;s19;s20;s22;s23;s26;s26;s26;s25;s25;s25;s27;s27;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19669.inp" -scrdir="/scratch/" chk=000068860-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 000068860 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 16 16 16 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000185 0.000048 0.074351 0.022961 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.014077e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2638.5463535953 346 808 346 106 106 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 57 57 57 1.00e+00 60 F C23H28N2O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 368.2570999999997 AuxInfo=1/0/N:26,27,25,14,22,23,19,20,16,28,10,29,9,13,7,11,24,12,21,8,18,17,15,6,5,2,4,3,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,14.3,17.3,18.3,19.3,21.3,22.3,23.3,24.1/rA:57OOOONN1CCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CCCC3C2HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s2s7;s5;s9;s1s8;s10;s12;s12;s3s13;s14;s4s15s16;s1;s18;s18;;s19s21;s20s21;s21;s3;s24;s4;s24;s6s28;s7;s7;s8;s9;s9;s10;s10;s5;s11;s11;s13;s14;s2;s16;s19;s20;s22;s23;s26;s26;s26;s25;s25;s25;s27;s27;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1282027 0.1189596 0.0652397 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= 26565 NPrTT= 135114 LenC2= 21231 LenP2D= 62778. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 346 RedAO= T EigKep= 5.02D-04 NBF= 346 NBsUse= 346 1.00D-06 EigRej= -1.00D+00 NBFU= 346 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= 329 329 329 329 329 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -1301.43912255002 -1301.59132482311 -0.152202273088 -1301.74211532044 -0.150790497335 -1300.73424034121 1.007874979234 -1301.73196671321 -0.997726371999 -1301.86191531330 -0.129948600087 -1301.86234953644 -0.000434223142 -1301.86283064325 -0.000481106809 -1301.86292623169 -0.000095588445 -1301.86294701997 -0.000020788276 -1301.86289186073 0.000055159232 -1301.86290974506 -0.000017884329 -1301.86290296682 0.000006778241 -1301.86291002772 -0.000007060898 -1301.86291036940 -0.000000341684 -1301.86291037078 -0.000000001379 -1301.86291037087 -0.000000000089 -1301.86291037101 -0.000000000138 -1301.86291037 18 1.295391042128e+03 -8.311354404709e+03 3.075554098615e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 382540 IEndB= 382540 NGot= 402653184 MDV= 402407347 LenX= 402407347 LenY= 402287190 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= 57. Will process 58 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111111 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= 402652264 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= 660000000 NMat= 174 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= 174 NMatS0= 174 NMatT0= 0 NMatD0= 174 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 174 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 171 vectors produced by pass 0 Test12= 2.54D-14 1.00D-09 XBig12= 9.56D+02 2.27D+01. AX will form 171 AO Fock derivatives at one time. 171 vectors produced by pass 1 Test12= 2.54D-14 1.00D-09 XBig12= 3.97D+02 4.95D+00. 171 vectors produced by pass 2 Test12= 2.54D-14 1.00D-09 XBig12= 1.96D+00 1.54D-01. 171 vectors produced by pass 3 Test12= 2.54D-14 1.00D-09 XBig12= 1.26D-03 3.52D-03. 100 vectors produced by pass 4 Test12= 2.54D-14 1.00D-09 XBig12= 1.86D-07 7.77D-05. 10 vectors produced by pass 5 Test12= 2.54D-14 1.00D-09 XBig12= 2.26D-11 7.21D-07. 3 vectors produced by pass 6 Test12= 2.54D-14 1.00D-09 XBig12= 4.53D-15 4.63D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 797 with 174 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 300.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 384.824 -83.885 321.133 1.067 -28.953 195.761 722.662 -221.742 558.785 19.183 -88.272 382.930 (Enter /mnt/data/applications/G09/g09/l716.exe) PT13919.100S Sat Jun 3 23:12:39 2017 -18.80592 -18.78498 -18.78409 -18.76786 -14.00679 -13.99046 -9.98300 -9.96314 -9.96168 -9.95822 -9.95727 -9.95044 -9.94535 -9.94296 -9.94068 -9.93534 -9.93326 -9.93152 -9.92697 -9.92564 -9.92356 -9.92309 -9.92011 -9.90711 -9.90582 -9.90146 -9.89952 -9.89854 -9.89645 -0.98498 -0.96999 -0.95308 -0.93603 -0.82923 -0.82825 -0.80070 -0.77240 -0.75776 -0.72165 -0.70743 -0.69764 -0.68140 -0.67652 -0.66266 -0.65428 -0.63625 -0.62896 -0.60632 -0.58369 -0.57495 -0.55738 -0.54103 -0.53930 -0.52679 -0.51617 -0.50002 -0.47845 -0.47196 -0.46151 -0.45787 -0.45290 -0.44827 -0.44012 -0.43013 -0.42013 -0.41278 -0.41037 -0.40790 -0.40059 -0.39958 -0.39629 -0.39258 -0.39042 -0.38711 -0.38515 -0.38054 -0.37266 -0.36479 -0.35786 -0.35148 -0.34962 -0.34397 -0.33521 -0.33354 -0.32668 -0.32657 -0.32431 -0.32238 -0.31587 -0.30145 -0.29646 -0.29431 -0.29262 -0.28828 -0.28534 -0.27896 -0.27071 -0.26450 -0.26310 -0.24915 -0.24220 -0.23032 -0.20471 -0.19982 -0.17738 -0.17152 -0.09490 -0.05651 -0.02561 -0.01822 -0.01706 -0.00810 0.02434 0.03363 0.03790 0.05820 0.05897 0.06739 0.07179 0.07392 0.08797 0.08925 0.09576 0.09589 0.09822 0.10156 0.10404 0.10806 0.10895 0.11152 0.12073 0.12133 0.13359 0.13637 0.13817 0.14032 0.14258 0.14920 0.15062 0.15536 0.15745 0.16125 0.16128 0.16858 0.17062 0.17283 0.17320 0.17499 0.17901 0.18767 0.18972 0.19411 0.19565 0.20041 0.20496 0.20913 0.21200 0.21993 0.22346 0.22550 0.23380 0.23736 0.23841 0.24292 0.25235 0.25896 0.26634 0.27312 0.27514 0.28034 0.28619 0.28995 0.29410 0.29995 0.30319 0.30614 0.30835 0.31134 0.31611 0.31630 0.32611 0.32885 0.33334 0.33383 0.34212 0.34301 0.34722 0.35674 0.35891 0.36239 0.36930 0.37388 0.37697 0.38127 0.38202 0.38975 0.39116 0.39429 0.39936 0.40120 0.40622 0.41117 0.41639 0.41876 0.42324 0.42649 0.42994 0.43249 0.43523 0.44453 0.44846 0.45013 0.45251 0.46267 0.46746 0.46863 0.47482 0.47812 0.49288 0.49990 0.50555 0.51382 0.52194 0.53291 0.53894 0.54472 0.55416 0.56165 0.58155 0.59520 0.60196 0.60531 0.61654 0.62209 0.62561 0.62887 0.64260 0.65204 0.65916 0.66689 0.67750 0.68924 0.69786 0.72864 0.74278 0.74606 0.76022 0.76490 0.77571 0.78389 0.79790 0.80442 0.82379 0.84228 0.84823 0.85248 0.85926 0.86285 0.87135 0.87415 0.88248 0.89203 0.89867 0.90400 0.92483 0.93719 0.95144 0.95267 0.96237 0.96638 0.97522 0.98793 0.99772 1.00583 1.02630 1.03692 1.04178 1.04745 1.05324 1.06116 1.06556 1.06836 1.07630 1.08020 1.08790 1.10473 1.10934 1.11877 1.12751 1.13924 1.14743 1.14981 1.16643 1.17769 1.19256 1.19548 1.22442 1.24058 1.24788 1.26754 1.29791 1.30064 1.31617 1.33846 1.34192 1.36029 1.37186 1.39729 1.40375 1.42857 1.47039 1.50268 1.54146 1.71194 1.79115 1.81212 1.83706 22.27239 22.30611 22.45934 22.47378 22.51800 22.53005 22.53972 22.55064 22.56387 22.57189 22.59054 22.59348 22.61518 22.61751 22.63104 22.66761 22.67490 22.68831 22.71601 22.72199 22.73570 22.77427 22.80274 31.49484 31.49930 41.49902 41.56358 41.56848 41.57493 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 O O O 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 H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.268182 -0.443873 -0.243161 -0.237926 -0.326110 -0.033902 -0.444766 -0.074576 -0.388710 -0.575496 -0.278941 0.554714 -0.526492 -0.480867 0.206452 -0.334223 0.189727 0.376038 -0.366448 -0.411874 0.356820 -0.383256 -0.347261 0.296994 -0.541220 -0.813160 -0.538879 -0.349512 -0.205084 0.198656 0.253771 0.189424 0.243192 0.213839 0.194978 0.216058 0.254678 0.237385 0.221395 0.250280 0.228053 0.338256 0.238954 0.255190 0.258553 0.241668 0.232979 0.242284 0.267050 0.233122 0.249477 0.215744 0.234747 0.217803 0.217224 0.246854 0.241561 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 29 O O O 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 -0.268182 -0.105617 -0.243161 -0.237926 -0.071432 -0.033902 0.007661 0.114848 0.068321 -0.164460 0.179839 0.554714 -0.276212 -0.252813 0.206452 -0.095269 0.189727 0.376038 -0.111258 -0.153321 0.356820 -0.141588 -0.114282 0.296994 0.158747 -0.070704 0.143001 -0.107951 -0.205084 0.00000 3.31852906e+00 -1.39979958e+00 6.00288069e-01 3.84823866e+02 -8.38853721e+01 3.21133364e+02 1.06745156e+00 -2.89530812e+01 1.95760608e+02 -10.5917 -7.5649 -0.7780 -0.0002 -0.0001 0.0005 7.2720 12.8192 15.7389 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -4.7710 12.6449 15.5460 27.3360 33.8379 42.6678 50.6561 66.2717 69.8334 76.6625 81.7567 94.6479 106.9152 117.9038 136.7571 146.8999 158.7479 169.3606 177.7976 183.3178 207.4756 213.5017 219.6004 228.2021 241.2563 246.1537 257.2056 276.1355 291.2242 319.5732 329.1951 352.0592 360.2043 374.9870 397.9391 408.4330 417.8876 422.1055 449.0093 464.3078 467.6134 487.5943 494.1180 511.0827 533.7680 555.5756 556.7002 580.5133 588.9339 627.8317 630.9791 643.1581 716.8426 728.5288 733.0707 742.8919 754.1672 798.0258 806.0018 810.9728 813.6560 833.0138 835.7030 852.8522 860.3801 905.5362 911.8788 914.4636 920.2457 928.1286 946.8304 967.6464 980.2547 984.8184 997.1022 999.1455 1016.8553 1036.6276 1045.3044 1047.2274 1059.9900 1074.4043 1080.8304 1099.8795 1109.7732 1111.7133 1129.3779 1132.6142 1142.1366 1149.7524 1158.0297 1169.6620 1177.4450 1188.7275 1211.1595 1221.6289 1232.0564 1248.2173 1257.5337 1264.3684 1273.3995 1275.2090 1284.7745 1293.2200 1305.2064 1311.5498 1326.7738 1347.5267 1365.0474 1371.9590 1376.6745 1396.3000 1400.3519 1409.6889 1410.3728 1431.0555 1435.4584 1443.5635 1444.8541 1454.4771 1463.0052 1466.2260 1467.5572 1468.9437 1471.4618 1472.0565 1472.4267 1473.1035 1495.1054 1505.5452 1508.3408 1562.2021 1591.4472 1602.9127 1612.1537 1620.4442 2151.8450 2888.9477 2933.7703 2940.8680 2953.5526 2957.7155 2974.4979 2980.6512 2987.6830 3022.8595 3039.3831 3044.6444 3044.8065 3050.7607 3057.1439 3058.8164 3105.0851 3123.6595 3125.3701 3126.5480 3135.1399 3139.0051 3144.6153 3147.1419 3161.9902 3168.7675 3172.6926 3488.7390 3556.9874 3.9026 4.7804 6.5285 4.2618 5.7409 4.7804 3.9248 5.3939 3.9103 2.0902 4.9542 3.2953 3.6938 4.4528 5.8452 5.1325 3.8028 4.5263 3.4085 1.0812 2.1018 2.4738 4.3497 3.4402 1.4750 1.2263 2.0749 1.4857 5.3943 3.9412 3.1950 2.9890 3.7248 3.4462 4.5032 3.2157 4.2158 3.7673 4.5228 3.1023 4.2859 4.0176 4.3954 2.9036 3.7091 2.7014 3.8239 3.7408 1.6568 4.3576 5.7296 4.0356 4.9680 3.6797 4.0733 3.5309 3.9147 1.2847 1.3891 2.6124 1.7101 2.8261 1.5282 1.6380 1.5735 2.7858 1.9289 2.5014 3.2368 2.9430 1.3774 1.3560 3.3844 7.9648 2.7563 4.3787 2.3091 1.6125 2.5140 2.1723 2.1121 2.0492 2.1548 2.3567 1.2652 1.2610 1.3823 1.9973 1.5751 2.2058 1.4550 1.4076 1.5776 1.2897 1.2030 2.0224 1.2775 2.8039 1.4494 2.1909 1.2735 1.9878 1.2208 1.1949 1.5902 1.2892 2.3467 1.3566 1.6960 2.0649 1.3816 3.9510 1.2832 1.7659 2.8966 2.6737 1.1792 1.3821 1.2729 1.2212 1.1045 1.0528 1.1075 1.0601 1.1025 1.0515 1.0754 1.0623 1.0848 2.4059 2.6872 6.1342 7.0253 6.0530 6.7074 6.2024 12.5146 1.0710 1.0724 1.0776 1.0333 1.0333 1.0598 1.0393 1.0567 1.0937 1.1036 1.0978 1.1028 1.0944 1.1080 1.0954 1.0986 1.0978 1.0978 1.0913 1.0885 1.0905 1.0871 1.0875 1.0938 1.0954 1.0960 1.0754 1.0660 0.0001 0.0005 0.0009 0.0019 0.0039 0.0051 0.0059 0.0140 0.0112 0.0072 0.0195 0.0174 0.0249 0.0365 0.0644 0.0653 0.0565 0.0765 0.0635 0.0214 0.0533 0.0664 0.1236 0.1056 0.0506 0.0438 0.0809 0.0667 0.2695 0.2371 0.2040 0.2183 0.2847 0.2855 0.4201 0.3161 0.4338 0.3955 0.5372 0.3940 0.5522 0.5628 0.6323 0.4469 0.6226 0.4913 0.6982 0.7427 0.3386 1.0120 1.3440 0.9836 1.5041 1.1507 1.2897 1.1481 1.3118 0.4820 0.5317 1.0123 0.6670 1.1554 0.6288 0.7019 0.6863 1.3459 0.9450 1.2324 1.6150 1.4937 0.7276 0.7480 1.9160 4.5513 1.6145 2.5754 1.4067 1.0209 1.6185 1.4036 1.3982 1.3937 1.4831 1.6798 0.9181 0.9183 1.0388 1.5096 1.2106 1.7180 1.1496 1.1346 1.2886 1.0737 1.0397 1.7783 1.1425 2.5739 1.3505 2.0636 1.2167 1.9045 1.1873 1.1774 1.5961 1.3066 2.4339 1.4514 1.8619 2.2900 1.5427 4.5385 1.4826 2.0676 3.3947 3.2261 1.4316 1.6970 1.5656 1.5221 1.3929 1.3335 1.4054 1.3477 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100.2230 13.8119 208.9394 37.1213 137.6523 4.3975 24.3843 20.2451 4.8732 13.5971 0.7322 71.4436 2.4811 3.3819 3.3590 5.0209 8.3479 28.2922 12.0875 16.7713 66.4263 15.3855 12.1451 26.8639 32.3162 15.2081 13.6105 22.0141 25.7766 64.3709 18.6820 17.4015 24.8418 7.0421 47.9992 143.4835 50.4418 40.1062 152.9686 16.3207 121.3765 105.2290 70.2177 90.8881 65.9897 95.9206 42.3883 42.8279 10.8241 45.5137 6.0134 49.0399 37.9368 33.4372 39.6745 22.2857 14.8295 10.9682 30.8043 22.2884 0.7814 10.5706 12.0293 4.1084 10.3257 15.3865 9.7339 5.9139 0.0749 5.4180 8 8 8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.02 -0.01 0.01 -0.04 0.00 0.04 0.02 -0.02 -0.06 0.02 0.02 0.08 0.03 0.00 -0.07 -0.09 -0.10 -0.06 -0.01 -0.01 -0.04 -0.01 0.01 0.00 0.01 0.00 -0.05 0.03 -0.01 -0.04 0.01 0.05 0.02 0.02 -0.01 -0.02 0.02 -0.02 -0.05 0.02 0.01 0.05 0.02 -0.01 -0.02 0.02 0.02 0.08 0.02 0.01 0.05 -0.01 0.01 0.01 0.04 0.10 0.04 -0.06 -0.08 -0.01 -0.01 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