Gaussian 09 GINC-KIMIK2020 CBGUSER 000047858 EM64L-G09RevD.01 13-May-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 348.2243999999997 0 1 AuxInfo=1/0/N:27,26,25,12,10,11,14,22,8,9,13,15,23,24,19,17,21,20,16,18,7,6,5,4,3,1,2/E:(5,6)(9,10)/CRV:8.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1/rA:55OOOOO1NNCCCCCCCCC3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s6;s8;s9;s10s11;s6;s13;s1s14;s1;s7s16;s3s16;;s2s18s19;s4s17s19;s19;s2s22;s5s7;s3;s4;s24;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s22;s7;s23;s25;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5470.inp" -scrdir="/scratch/" chk=000047858.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000047858 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 16 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 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 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 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 0 2 2 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 (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 1 1 2 2 3 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 16 16 17 18 19 19 19 22 22 23 24 25 25 25 26 26 26 27 27 27 15 16 20 23 18 25 21 26 24 8 9 13 17 24 45 10 28 29 11 30 31 12 32 33 12 34 35 36 37 14 38 39 15 40 41 42 43 17 18 21 20 20 21 22 23 44 46 27 47 48 49 50 51 52 53 54 55 1.4209 1.3708 1.3629 1.3587 1.3637 1.4255 1.369 1.4233 1.2267 1.4697 1.4697 1.4626 1.3999 1.3983 1.0178 1.5294 1.095 1.0982 1.5296 1.0982 1.0956 1.5246 1.0975 1.0959 1.5244 1.0959 1.0975 1.0969 1.0955 1.5252 1.0977 1.0977 1.5227 1.0976 1.0945 1.0967 1.0962 1.3972 1.398 1.4017 1.3938 1.391 1.4059 1.4198 1.3756 1.0802 1.0801 1.5081 1.0952 1.0935 1.0931 1.093 1.0957 1.094 1.0935 1.0938 1.0935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A98 A99 A100 A101 A102 A103 15 20 18 21 8 8 9 17 17 24 6 6 6 10 10 28 6 6 6 11 11 30 8 8 8 12 12 32 9 9 9 12 12 34 10 10 10 11 11 36 6 6 6 14 14 38 13 13 13 15 15 40 1 1 1 14 14 42 1 1 17 7 7 16 3 3 16 20 20 21 2 2 18 4 4 17 19 19 23 2 2 22 5 5 7 3 3 3 47 47 48 4 4 4 50 50 51 24 24 24 53 53 54 1 2 3 4 6 6 6 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 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 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 16 23 25 26 9 13 13 24 45 45 10 28 29 28 29 29 11 30 31 30 31 31 12 32 33 32 33 33 12 34 35 34 35 35 11 36 37 36 37 37 14 38 39 38 39 39 15 40 41 40 41 41 14 42 43 42 43 43 17 18 18 16 21 21 16 20 20 21 22 22 18 19 19 17 19 19 23 44 44 22 46 46 7 27 27 47 48 49 48 49 49 50 51 52 51 52 52 53 54 55 54 55 55 116.8216 106.8645 116.9814 116.7912 111.1934 110.4708 110.4814 127.9759 114.4254 117.2385 111.1463 111.0371 110.8743 107.1567 109.3038 107.1684 111.149 110.6817 110.0053 109.582 108.1564 107.1507 111.3378 109.5461 109.7644 109.4606 109.6668 106.9634 111.3213 109.7441 109.527 109.7246 109.4714 106.9509 110.4488 109.5032 110.0945 109.5063 110.0894 107.1349 110.3162 110.5886 111.5522 108.2357 110.1701 105.8391 111.5308 107.6151 112.1245 108.7151 110.0426 106.605 108.863 109.578 110.4047 108.8114 111.3939 107.7577 119.9239 118.8242 121.2519 119.5834 119.3739 121.0427 121.6528 121.9608 116.3864 118.5318 105.774 135.6941 125.6516 110.2344 124.114 120.6003 120.7265 118.6732 106.3754 128.1949 125.427 110.7516 115.5562 133.692 127.5931 120.7952 111.6114 111.2552 110.5702 108.2588 110.3782 108.3951 107.8705 110.0292 112.3022 107.9431 110.3855 107.9688 108.0656 109.8005 110.0014 109.5936 108.7973 109.0869 109.5414 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 16 15 15 23 23 20 20 25 25 18 18 18 26 26 21 21 21 9 9 9 13 13 13 8 8 8 13 13 13 8 8 8 9 9 9 24 24 45 45 17 17 45 45 6 6 6 28 28 28 29 29 29 6 6 6 30 30 30 31 31 31 8 8 8 32 32 32 33 33 33 9 9 9 34 34 34 35 35 35 6 6 6 38 38 38 39 39 39 13 13 13 40 40 40 41 41 41 1 1 18 18 1 1 17 17 7 7 16 16 3 3 16 16 21 21 22 22 20 20 22 22 20 20 21 21 19 19 44 44 5 5 5 7 7 7 1 1 1 1 1 2 2 2 2 3 3 3 3 3 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 22 22 22 22 24 24 24 24 24 24 15 15 15 16 16 20 20 23 23 18 18 25 25 25 21 21 26 26 26 8 8 8 8 8 8 9 9 9 9 9 9 13 13 13 13 13 13 17 17 17 17 24 24 24 24 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 21 21 21 21 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 27 27 27 27 27 27 14 42 43 17 18 18 19 22 46 16 20 47 48 49 17 19 50 51 52 10 28 29 10 28 29 11 30 31 11 30 31 14 38 39 14 38 39 16 21 16 21 5 27 5 27 12 32 33 12 32 33 12 32 33 12 34 35 12 34 35 12 34 35 11 36 37 11 36 37 11 36 37 10 36 37 10 36 37 10 36 37 15 40 41 15 40 41 15 40 41 1 42 43 1 42 43 1 42 43 7 21 7 21 3 20 3 20 4 19 4 19 2 19 2 19 2 18 2 18 4 17 4 17 23 44 23 44 2 46 2 46 53 54 55 53 54 55 179.1731 60.2802 -58.2536 -89.9996 90.0615 -179.9884 0.0117 -0.0126 179.8513 120.0235 -59.9892 -42.5806 80.4478 -161.5857 -120.0321 59.9971 -96.6478 26.7374 145.7589 58.9479 178.1331 -62.8448 -178.0051 -58.8198 60.2022 -58.9603 63.0554 -178.7234 177.9987 -59.9856 58.2357 78.5646 -161.7308 -44.2246 -157.975 -38.2704 79.2357 -89.9329 89.9934 97.216 -82.8576 0.2006 -179.9957 172.8787 -7.3176 -55.8021 65.412 -177.4234 -177.2839 -56.0699 61.0948 66.901 -171.8849 -54.7202 55.8204 177.4897 -65.3837 -66.8322 54.8371 171.9637 176.6775 -61.6531 55.4734 52.3316 -68.3404 174.1183 -68.9323 170.3957 52.8543 174.0096 53.3377 -64.2037 -52.3328 68.3373 -174.1225 -174.0135 -53.3434 64.1968 68.9038 -170.4261 -52.8859 60.8917 -179.9537 -63.0335 -60.2256 58.929 175.8491 -175.5139 -56.3593 60.5609 59.3649 178.7367 -62.6103 -59.1339 60.2379 178.8909 -175.5423 -56.1705 62.4825 -0.0109 -179.936 179.9265 0.0014 -0.0857 179.9264 179.9763 -0.0117 0.111 -179.9176 -179.9637 0.0076 0.0261 -179.974 -179.986 0.014 179.9946 -0.0054 -0.0064 179.9936 179.9656 -0.0057 -0.033 179.9957 -0.0013 -179.427 179.9975 0.5717 0.0086 -179.8215 179.4548 -0.3754 6.0421 125.7449 -113.7641 -173.7768 -54.074 66.417 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 307 330 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 55 55 55 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= 23871 NPrTT= 120946 LenC2= 19888 LenP2D= 60016. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 326 RedAO= T EigKep= 7.36D-05 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 307 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00039 0.00379 0.00439 0.00540 0.00636 0.00654 0.00669 0.00852 0.00966 0.01128 0.01363 0.01638 0.01721 0.01808 0.01882 0.01969 0.02012 0.02092 0.02095 0.02129 0.02152 0.02189 0.02233 0.02262 0.02327 0.02371 0.02890 0.03048 0.03089 0.03154 0.03805 0.03912 0.04082 0.04385 0.04546 0.04711 0.04961 0.04988 0.05090 0.05253 0.05439 0.05643 0.05707 0.05939 0.06133 0.06719 0.06964 0.07047 0.07516 0.07963 0.08004 0.08040 0.08278 0.08563 0.09023 0.09156 0.09364 0.09398 0.10132 0.10178 0.10772 0.10887 0.11278 0.11988 0.12328 0.12416 0.12967 0.13380 0.15252 0.15463 0.15731 0.15768 0.15965 0.15972 0.15999 0.16016 0.16055 0.16071 0.16138 0.16221 0.16353 0.16373 0.19046 0.20990 0.21172 0.22134 0.22153 0.22805 0.23286 0.23868 0.24491 0.24604 0.24800 0.24930 0.25037 0.25111 0.25505 0.25745 0.25801 0.26672 0.28288 0.29108 0.29468 0.29563 0.29940 0.30590 0.31799 0.32702 0.33738 0.33894 0.33920 0.33947 0.33963 0.33995 0.34008 0.34039 0.34081 0.34118 0.34148 0.34171 0.34178 0.34187 0.34212 0.34274 0.34308 0.34355 0.34373 0.34393 0.34414 0.34453 0.34534 0.34548 0.34759 0.34986 0.35334 0.35996 0.36002 0.36931 0.38297 0.39563 0.39835 0.41132 0.41665 0.42989 0.44615 0.44892 0.45278 0.45382 0.46276 0.46620 0.47539 0.48911 0.50669 0.51240 0.52024 0.52322 0.61096 0.69332 0.90782 RFO step: Lambda=-1.62132632D-07. 1 2 3 0.00221494 0.00000183 0.00000000 0.00000095 0.00000004 0.00000004 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 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 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1.91250 1.93160 1.87994 1.93354 1.91140 1.89368 1.93261 1.91031 1.88113 1.92145 1.90756 1.93026 1.90662 1.93034 1.86661 1.96024 1.89000 1.94980 1.88227 1.90914 1.86879 1.95611 1.90943 1.92474 1.91971 1.88485 1.86680 1.85191 1.88544 1.90580 1.95664 1.93683 1.92456 1.99722 2.16328 2.12104 2.01917 2.14850 2.11467 2.08178 2.18287 2.01767 2.09038 1.85139 2.33933 2.19439 1.92027 2.16704 2.09290 2.12850 2.05321 1.87055 2.21764 2.19461 1.94227 2.00548 2.33543 2.16637 2.12722 1.98953 1.92838 1.93706 1.82785 1.91767 1.92141 1.92995 1.94437 1.89765 1.83253 1.94072 1.91898 1.92670 1.90165 1.98165 1.90144 1.91009 1.87885 1.88747 3.11984 1.01859 -1.07472 -2.38735 0.81522 -3.07318 0.01184 -0.00246 3.13447 2.42921 -0.75907 -0.94355 1.18823 -3.01199 -2.11378 1.17148 -0.98321 1.16150 -3.05967 1.02731 -3.14107 -1.09212 -3.00391 -0.88910 1.15985 -1.02758 1.09079 -3.13648 3.00631 -1.15850 0.89742 1.41655 -2.79001 -0.73619 -2.63037 -0.55374 1.50008 -2.33948 0.84605 0.45894 -2.63871 -0.02198 3.13283 -2.81100 0.34381 -0.98139 1.11985 -3.11391 -3.08612 -0.98488 1.06455 1.15584 -3.02610 -0.97667 0.98734 3.12406 -1.11007 -1.15752 0.97920 3.02825 3.07513 -1.07134 0.97772 0.93918 -1.15502 3.07766 -1.15356 3.03542 0.98492 3.05894 0.96473 -1.08577 -0.94480 1.14998 -3.08323 -3.06912 -0.97435 1.07563 1.14266 -3.04575 -0.99577 1.13023 -3.01885 -0.97024 -0.95092 1.18318 -3.05139 -2.97761 -0.84351 1.20511 1.17858 -3.05020 -0.88965 -0.94966 1.10475 -3.01789 -2.98111 -0.92670 1.23385 0.02095 3.11953 3.10320 -0.08141 -0.04744 3.13652 -3.12390 0.06006 0.14287 -3.13628 -2.95245 0.05159 -0.03383 -3.11117 3.06261 -0.01473 -3.09795 -0.01187 -0.01629 3.06980 2.99448 -0.00657 -0.06698 -3.06802 0.01436 -3.09841 3.08358 -0.02920 -0.00748 3.13997 3.10578 -0.02995 0.70577 2.83928 -1.33948 -2.44871 -0.31520 1.78922 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000181 0.000016 0.008595 0.002215 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.095356e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 1 1 2 2 3 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 16 16 17 18 19 19 19 22 22 23 24 25 25 25 26 26 26 27 27 27 15 16 20 23 18 25 21 26 24 8 9 13 17 24 45 10 28 29 11 30 31 12 32 33 12 34 35 36 37 14 38 39 15 40 41 42 43 17 18 21 20 20 21 22 23 44 46 27 47 48 49 50 51 52 53 54 55 1.5006 1.4073 1.4158 1.4206 1.4048 1.4787 1.4011 1.484 1.2639 1.484 1.4847 1.4831 1.4229 1.396 1.0243 1.5425 1.1058 1.1238 1.5428 1.1233 1.1056 1.5456 1.1072 1.1072 1.5456 1.1072 1.1081 1.1101 1.1066 1.5468 1.1052 1.1189 1.5281 1.1082 1.1078 1.1082 1.1005 1.4418 1.4196 1.4177 1.4116 1.4196 1.4222 1.4565 1.3763 1.0873 1.0863 1.5287 1.1062 1.1027 1.1006 1.1059 1.1014 1.1006 1.1018 1.1043 1.1051 -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 = -0.0001|-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 = -0.0001|-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 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 A98 A99 A100 A101 A102 A103 15 20 18 21 8 8 9 17 17 24 6 6 6 10 10 28 6 6 6 11 11 30 8 8 8 12 12 32 9 9 9 12 12 34 10 10 10 11 11 36 6 6 6 14 14 38 13 13 13 15 15 40 1 1 1 14 14 42 1 1 17 7 7 16 3 3 16 20 20 21 2 2 18 4 4 17 19 19 23 2 2 22 5 5 7 3 3 3 47 47 48 4 4 4 50 50 51 24 24 24 53 53 54 1 2 3 4 6 6 6 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 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 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 16 23 25 26 9 13 13 24 45 45 10 28 29 28 29 29 11 30 31 30 31 31 12 32 33 32 33 33 12 34 35 34 35 35 11 36 37 36 37 37 14 38 39 38 39 39 15 40 41 40 41 41 14 42 43 42 43 43 17 18 18 16 21 21 16 20 20 21 22 22 18 19 19 17 19 19 23 44 44 22 46 46 7 27 27 47 48 49 48 49 49 50 51 52 51 52 52 53 54 55 54 55 55 119.0169 105.4321 116.619 116.459 111.5593 113.0148 113.3152 126.9191 113.5652 116.7349 111.2302 108.8665 110.784 109.8437 109.0229 106.9998 110.8479 111.4363 108.1254 108.8288 110.1497 107.391 110.6107 108.7641 109.4325 109.5817 110.6708 107.7129 110.7808 109.5185 108.4957 110.7281 109.4558 107.7839 110.0954 109.2938 110.5965 109.2383 110.6004 106.9474 112.3098 108.2928 111.7202 107.8459 109.3846 107.0696 112.0678 109.4029 110.2777 109.9935 108.0009 106.9613 106.1101 108.044 109.1998 112.112 110.9575 110.2562 114.4392 123.9367 121.5298 115.6862 123.1064 121.1582 119.2809 125.0653 115.6041 119.7711 106.079 134.0299 125.7299 110.024 124.1617 119.9168 121.9498 117.6405 107.1736 127.0567 125.7473 111.2829 114.8991 133.8173 124.1244 121.8828 113.9885 110.4867 110.9883 104.734 109.8791 110.0861 110.5689 111.4035 108.7119 104.9938 111.1971 109.9549 110.4023 108.9608 113.5283 108.9509 109.4412 107.6508 108.1441 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 16 15 15 23 23 20 20 25 25 18 18 18 26 26 21 21 21 9 9 9 13 13 13 8 8 8 13 13 13 8 8 8 9 9 9 24 24 45 45 17 17 45 45 6 6 6 28 28 28 29 29 29 6 6 6 30 30 30 31 31 31 8 8 8 32 32 32 33 33 33 9 9 9 34 34 34 35 35 35 6 6 6 38 38 38 39 39 39 13 13 13 40 40 40 41 41 41 1 1 18 18 1 1 17 17 7 7 16 16 3 3 16 16 21 21 22 22 20 20 22 22 20 20 21 21 19 19 44 44 5 5 5 7 7 1 1 1 1 1 2 2 2 2 3 3 3 3 3 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 22 22 22 22 24 24 24 24 24 15 15 15 16 16 20 20 23 23 18 18 25 25 25 21 21 26 26 26 8 8 8 8 8 8 9 9 9 9 9 9 13 13 13 13 13 13 17 17 17 17 24 24 24 24 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 21 21 21 21 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 27 27 27 27 27 14 42 43 17 18 18 19 22 46 16 20 47 48 49 17 19 50 51 52 10 28 29 10 28 29 11 30 31 11 30 31 14 38 39 14 38 39 16 21 16 21 5 27 5 27 12 32 33 12 32 33 12 32 33 12 34 35 12 34 35 12 34 35 11 36 37 11 36 37 11 36 37 10 36 37 10 36 37 10 36 37 15 40 41 15 40 41 15 40 41 1 42 43 1 42 43 1 42 43 7 21 7 21 3 20 3 20 4 19 4 19 2 19 2 19 2 18 2 18 4 17 4 17 23 44 23 44 2 46 2 46 53 54 55 53 54 178.6062 58.1977 -61.7372 -136.7571 46.7344 -176.0776 0.683 -0.1379 179.5945 139.1049 -43.5786 -54.1694 67.9795 -172.6812 -121.1021 67.1432 -56.1838 66.6906 -175.161 58.8718 -179.9568 -62.5586 -172.0634 -50.8921 66.5062 -58.8881 62.4802 -179.7194 172.206 -66.4257 51.3746 81.1971 -159.8211 -42.1451 -150.6461 -31.6643 86.0116 -134.0428 48.485 26.2788 -151.1934 -1.272 179.4716 -161.0533 19.6902 -56.2269 64.1666 -178.4083 -176.8244 -56.4309 60.9943 66.2263 -173.3802 -55.9551 56.5737 178.9964 -63.5985 -66.317 56.1058 173.5108 176.1994 -61.3779 56.0271 53.8064 -66.1811 176.3357 -66.0977 173.9148 56.4316 175.2592 55.2717 -62.2115 -54.1326 65.8885 -176.6596 -175.8479 -55.8268 61.6251 65.4652 -174.5137 -57.0618 64.7689 -172.9588 -55.5808 -54.4747 67.7976 -174.8244 -170.5901 -48.3178 69.0602 67.5201 -174.7468 -50.9812 -54.4152 63.3179 -172.9165 -170.8154 -53.0823 70.6833 1.2123 178.7379 177.8139 -4.6604 -2.7167 179.7188 -178.9871 3.4484 8.1754 -179.7199 -169.1625 2.9422 -1.9364 -178.2576 175.4682 -0.853 -177.5025 -0.6805 -0.9434 175.8786 171.5693 -0.3646 -3.8299 -175.7637 0.8344 -177.5132 176.679 -1.6686 -0.4377 179.8987 177.9375 -1.7261 40.4329 162.6707 -76.7578 -140.292 -18.0542 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 348.2243999999997 AuxInfo=1/0/N:27,26,25,12,10,11,14,22,8,9,13,15,23,24,19,17,21,20,16,18,7,6,5,4,3,1,2/E:(5,6)(9,10)/CRV:8.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1/rA:55OOOOO1NNCCCCCCCCC3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s6;s8;s9;s10s11;s6;s13;s1s14;s1;s7s16;s3s16;;s2s18s19;s4s17s19;s19;s2s22;s5s7;s3;s4;s24;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s22;s7;s23;s25;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2801304 0.1175293 0.0896186 -14.01695 -13.97011 -9.99195 -9.96396 -9.96317 -9.96138 -9.96036 -9.95718 -9.94088 -9.93853 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0.00002 -0.00117 0.00015 0.00169 -0.00098 -0.01392 -0.00324 -0.00013 -0.00291 -0.00065 -0.00042 0.00021 0.00059 -0.00213 0.00195 0.00764 0.00464 -0.00265 -0.00298 -0.01586 -0.00653 -0.00158 0.00606 0.01224 0.01764 0.00477 -0.00289 -0.01492 -0.00182 0.00287 0.00535 -0.02735 0.00232 -0.01444 0.00379 0.03674 0.03364 0.00481 0.00375 0.02592 0.02104 -0.11110 -0.01279 -0.02608 -0.02713 -0.00588 -0.00580 0.00958 -0.00688 0.00913 0.04789 -0.00496 0.03125 0.01173 0.00604 -0.01205 0.13484 0.01625 -0.00419 -0.00018 0.00305 0.00081 0.01191 -0.00091 0.00049 0.00148 0.00102 -0.01309 0.00110 -0.00865 0.00624 -0.00125 -0.04507 0.00157 -0.00114 -0.01035 -0.01092 0.27236 -0.00621 -0.17385 0.13944 -0.12365 0.08507 0.13842 0.20097 -0.10711 -0.37612 0.04139 -0.03017 -0.35908 -0.30540 -0.80363 -0.07524 -0.17668 -0.28109 -0.39164 -0.26372 -0.30075 0.23395 0.11292 -0.69593 0.18635 0.01687 0.15909 0.00555 0.17495 0.06972 0.00121 -0.43179 1.39977 0.74278 0.24615 -0.85259 -0.20964 0.06610 0.01523 -0.34101 0.11464 0.01454 -0.03541 -0.02504 -0.06873 -0.03403 -0.12932 -0.03741 -0.21479 -0.07195 -0.10045 0.00656 0.08203 -0.12263 0.09385 0.00361 0.21624 0.24914 -0.24363 0.04117 -0.01457 -0.11284 0.10449 0.00681 -0.14071 0.17783 0.09523 -0.09375 0.02954 -0.10507 -0.00633 -0.04882 0.01337 -0.10224 0.10411 -0.07845 0.17192 0.19202 0.18010 -0.00968 -0.01965 0.09995 0.16033 0.07668 0.02577 0.12292 -0.11417 0.14332 -0.23015 -0.10848 0.00969 0.06520 -0.04036 0.07355 0.04185 -0.00925 0.09257 0.05229 -0.08920 -0.06330 -0.23719 -0.00075 -0.19128 0.08997 -0.14027 -0.08753 -0.22956 0.20356 0.14064 -0.32306 0.18450 0.30973 0.07974 0.36995 -0.04030 0.06720 0.15031 -0.06458 0.07200 -0.11118 -0.06117 -0.11704 -0.07745 0.06462 -0.05214 -0.07427 -0.02367 0.02656 -0.36931 0.10463 0.22979 -0.60835 0.10488 0.22446 0.30340 0.04379 0.31693 -0.24580 0.35506 0.30521 0.04257 0.28155 -0.60393 -0.46387 -0.56387 0.24484 -0.14900 -0.41921 -0.04075 0.28498 -0.45748 0.04409 -0.00560 -0.26034 0.24862 -0.35929 -0.26706 -1.61370 0.60212 -0.29525 0.19858 0.06763 -1.08580 0.44094 0.42893 -0.27676 -0.55298 0.08939 0.20525 -0.00695 0.09544 0.36399 0.18006 0.12825 -0.08065 -0.32770 -0.21526 0.05524 0.05547 0.27614 0.29415 -0.08138 -0.10336 0.01630 0.03169 0.11536 0.03034 0.00117 0.01502 0.28523 0.00259 -0.04695 0.04375 0.12355 0.04106 0.02215 -0.05290 -0.10929 0.01915 -0.00214 -0.00787 0.00282 0.00052 -0.00549 -0.00598 0.00271 0.00283 -0.13289 -0.00229 -0.02338 0.01026 0.01193 0.00291 -0.00334 -0.01019 -0.00810 0.00976 -0.00014 0.00391 -0.00472 -0.00878 -0.00361 -0.00007 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 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 1 -0.2584 1.3313 1.9924 2.4101 -142.2056 -145.9042 -163.4458 -10.3109 -6.3784 -14.5839 8.3130 4.6143 -12.9273 -10.3109 -6.3784 -14.5839 -120.0975 31.7078 9.2599 -49.5541 38.0240 5.9746 14.4542 20.7435 23.1758 13.6627 -10267.3707 -3869.2197 -816.5551 -204.1771 16.7336 -124.0561 -17.5771 -27.9960 -23.3141 -2392.8023 -2041.3558 -876.5653 -33.6538 -89.2280 -35.8843 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 348.2243999999997 AuxInfo=1/0/N:27,26,25,12,10,11,14,22,8,9,13,15,23,24,19,17,21,20,16,18,7,6,5,4,3,1,2/E:(5,6)(9,10)/CRV:8.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1/rA:55OOOOO1NNCCCCCCCCC3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s6;s8;s9;s10s11;s6;s13;s1s14;s1;s7s16;s3s16;;s2s18s19;s4s17s19;s19;s2s22;s5s7;s3;s4;s24;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s22;s7;s23;s25;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2780768 0.1052290 0.0824572 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= 313 313 313 313 313 MxSgAt= 55 MxSgA2= 55. 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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= 23871 NPrTT= 120946 LenC2= 19543 LenP2D= 58577. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 326 RedAO= T EigKep= 9.73D-05 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 312 312 312 312 312 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -1262.34226128824 -1262.35516406692 -0.012902778688 -1262.68759283054 -0.332428763615 -1262.58950671125 0.098086119288 -1262.81516872405 -0.225662012798 -1262.82929800179 -0.014129277741 -1262.83089476444 -0.001596762655 -1262.83135957402 -0.000464809572 -1262.83139115877 -0.000031584755 -1262.83173609852 -0.000344939750 -1262.83175007276 -0.000013974238 -1262.83174279297 0.000007279790 -1262.83175189756 -0.000009104592 -1262.83175221163 -0.000000314073 -1262.83175221869 -0.000000007060 -1262.83175221926 -0.000000000570 -1262.83175221936 -0.000000000093 -1262.83175221934 0.000000000014 -1262.83175222 18 1.258851796809e+03 -8.231648317122e+03 3.068945650511e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 341400 IEndB= 341400 NGot= 939524096 MDV= 939305939 LenX= 939305939 LenY= 939199222 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. -1.01657000e-01 5.23754954e-01 7.83884564e-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 8 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 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 -0.001284665 -0.010041822 -0.034284159 0.039207366 0.021562194 -0.010623230 0.026833638 -0.011583386 0.017432160 0.002552153 -0.023037842 0.021067202 -0.006377166 0.024193941 -0.045390930 -0.000558237 0.001680623 -0.002648691 -0.002138477 -0.017895546 0.004551187 0.000101803 0.010790154 0.010428385 -0.001909789 0.012463363 0.004478218 0.002282963 0.000825516 0.003048773 -0.000009040 0.002832477 -0.002647892 0.001994871 0.002833312 0.000379409 -0.008761403 -0.000033938 0.003627083 -0.007224689 -0.003571203 -0.007907320 0.013758858 -0.008317975 0.024887799 0.013774653 0.008369719 0.002738492 -0.019814672 0.005019523 -0.000353022 -0.008122701 0.008097553 -0.002961895 -0.004973852 -0.015710883 0.001868385 0.013219469 -0.019189182 -0.002843272 0.005785094 0.010394680 -0.004362970 -0.019500777 0.017873823 0.003693740 -0.031701358 0.015677443 0.006551568 0.008046444 -0.011145256 0.037932440 0.003384729 0.013549209 -0.016479063 -0.019890979 0.001956151 -0.011467211 0.000494386 -0.007467232 0.003094088 -0.005710185 -0.005816580 0.002268307 0.010704093 -0.008518207 -0.008048599 0.010852654 -0.006646890 -0.009317136 -0.007388141 -0.002482445 -0.001795084 -0.005351649 0.002115648 0.003017057 0.005441227 -0.003524951 0.004843036 0.001760953 0.003800636 -0.007013828 -0.005871998 0.001619977 0.003207194 0.006270736 -0.003537656 -0.004232272 0.003886426 0.006023680 0.002382141 -0.003189790 0.004769453 -0.001588898 0.009562531 -0.010518769 -0.003331073 -0.004349188 -0.006364785 -0.001168758 0.003426372 0.000327292 0.006653963 -0.007025905 -0.004626463 0.008321622 0.005784760 0.006378354 0.000190884 -0.004039931 0.000047449 0.001511386 -0.000893516 -0.006938679 0.001854452 -0.002354752 0.004001097 0.000492480 -0.004777283 -0.001996499 -0.006303926 -0.004879122 0.007870270 -0.001207524 0.006678940 -0.002122379 0.001346036 -0.005656004 0.008481159 -0.000276200 0.002468030 0.002046443 -0.005574738 -0.003056316 -0.005496382 0.001132055 -0.001218357 -0.001488817 -0.002952877 0.004678269 -0.004157248 0.005377304 -0.004921475 -0.003370127 0.006403722 0.045390930 0.010683228 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1262.87368296501 -1262.87374528743 -0.000062322420 -1262.87374453131 0.000000756115 -1262.87432871083 -0.000584179517 -1262.87434266935 -0.000013958519 -1262.87434059571 0.000002073641 -1262.87434300534 -0.000002409628 -1262.87434305538 -0.000000050046 -1262.87434305913 -0.000000003752 -1262.87434305944 -0.000000000303 -1262.87434305950 -0.000000000064 -1262.87434305944 0.000000000057 -1262.87434306 12 1.256827049762e+03 -8.100918638870e+03 3.004938621166e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 341400 IEndB= 341400 NGot= 939524096 MDV= 939305939 LenX= 939305939 LenY= 939199222 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 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 -18.828939 -18.789366 -18.785696 -18.768189 -18.723729 -14.026255 -13.981629 -9.996114 -9.968185 -9.966455 -9.963098 -9.960213 -9.959917 -9.946750 -9.942681 -9.937653 -9.922816 -9.917922 -9.913961 -9.913326 -9.913000 -9.911821 -9.897623 -9.896264 -9.889535 -9.888618 -9.888405 -1.014702 -0.968528 -0.951552 -0.945479 -0.933879 -0.847465 -0.835224 -0.776413 -0.731207 -0.722623 -0.699359 -0.691198 -0.675111 -0.669042 -0.656218 -0.638924 -0.613607 -0.602443 -0.579946 -0.565940 -0.556019 -0.544348 -0.532370 -0.518262 -0.516473 -0.490853 -0.486322 -0.465283 -0.463805 -0.449338 -0.435614 -0.433645 -0.423352 -0.418269 -0.413055 -0.409975 -0.405399 -0.395598 -0.394562 -0.393849 -0.389165 -0.385405 -0.379777 -0.377158 -0.373085 -0.370095 -0.361143 -0.359671 -0.353055 -0.349429 -0.345187 -0.335480 -0.333139 -0.328862 -0.325123 -0.316323 -0.309395 -0.300265 -0.298921 -0.297273 -0.293753 -0.278415 -0.268634 -0.267736 -0.266426 -0.261467 -0.255704 -0.244350 -0.226761 -0.215195 -0.194550 -0.183024 -0.172393 -0.158709 -0.049112 -0.036270 -0.000169 0.009191 0.020279 0.045770 0.063791 0.069290 0.070940 0.079521 0.092337 0.096383 0.097813 0.101732 0.102698 0.105570 0.110293 0.117674 0.119275 0.123075 0.124193 0.129777 0.131597 0.139648 0.141511 0.148262 0.153495 0.156093 0.158243 0.161460 0.166721 0.170740 0.173379 0.176711 0.178201 0.179607 0.183489 0.185990 0.193657 0.199163 0.199764 0.203340 0.205552 0.208184 0.209148 0.213169 0.217608 0.219423 0.224009 0.229739 0.230830 0.234047 0.241119 0.245161 0.249831 0.253347 0.258334 0.260611 0.267632 0.273432 0.277333 0.281385 0.282732 0.289482 0.292914 0.296501 0.299116 0.300780 0.311876 0.313884 0.320795 0.325283 0.328451 0.333642 0.337550 0.342604 0.344507 0.352461 0.355499 0.364504 0.370907 0.371379 0.375696 0.379993 0.385060 0.387788 0.390777 0.393644 0.403276 0.404483 0.415608 0.419551 0.426484 0.431521 0.439160 0.443066 0.445294 0.455663 0.459272 0.470262 0.480425 0.483499 0.492589 0.494488 0.503612 0.512470 0.513854 0.524747 0.532784 0.543291 0.551347 0.563910 0.580075 0.586915 0.604232 0.610158 0.619555 0.635464 0.648070 0.656590 0.670780 0.680148 0.702362 0.717350 0.735619 0.759671 0.770035 0.788238 0.790039 0.811278 0.812780 0.833033 0.834345 0.848263 0.850970 0.858512 0.862239 0.876149 0.882496 0.897633 0.907828 0.914768 0.921964 0.929345 0.941773 0.943609 0.952160 0.955658 0.960626 0.980375 0.985699 1.007435 1.011813 1.013889 1.026129 1.028351 1.043271 1.056003 1.070711 1.079084 1.085212 1.086500 1.093104 1.099793 1.114476 1.122171 1.128601 1.131273 1.137421 1.140474 1.152145 1.155077 1.165365 1.176277 1.188977 1.193448 1.193780 1.205184 1.217303 1.223035 1.235448 1.247881 1.262712 1.268934 1.287137 1.313565 1.334505 1.358868 1.393122 1.406524 1.460698 1.501685 1.570668 1.680254 1.748674 1.760588 1.804512 1.848379 22.270475 22.419358 22.466109 22.476846 22.519594 22.522513 22.549969 22.571858 22.586996 22.591907 22.593113 22.613602 22.627571 22.654089 22.671518 22.674787 22.679426 22.703329 22.722855 22.813049 31.517335 31.552764 41.517972 41.553093 41.560200 41.587629 41.592057 29.115927 29.116997 29.116836 29.117244 29.117343 22.044777 22.049242 15.959203 15.955207 15.955502 15.952485 15.955568 15.956245 15.954817 15.958454 15.958651 15.958158 15.951959 15.954217 15.958347 15.958379 15.958560 15.956645 15.955287 15.958625 15.957718 15.957615 2.475297 2.458400 2.536048 2.510686 2.548979 2.141210 1.693603 1.729645 1.666144 1.497672 1.610736 1.678632 1.440101 1.734127 1.643044 1.627888 1.584794 1.732197 1.649519 1.568408 1.427503 1.600955 1.690907 1.526358 1.526350 1.536157 1.233393 1.476490 1.699481 1.717980 1.127959 1.620699 1.181902 1.425335 1.381840 1.312406 1.271297 1.109488 1.295536 1.323030 1.416179 1.299155 1.429658 1.125843 1.174603 1.262824 1.255231 1.326145 1.375451 1.329118 1.345746 2.174293 1.290438 2.097650 1.358035 1.389866 1.594372 1.624017 1.163008 1.260379 1.712822 1.133553 1.505788 1.604721 1.705716 2.015275 1.873890 1.956593 1.762118 2.239394 2.373667 1.818766 1.928372 1.668636 1.766607 1.930184 2.029538 1.992178 1.960568 1.864530 1.916195 1.803178 1.584427 1.305231 1.274724 1.468932 1.283188 1.424545 1.264903 1.556043 1.325373 1.273256 1.410637 1.587485 1.203921 1.181274 1.141582 1.278378 1.468595 1.118556 1.354981 1.439611 1.396881 1.346844 1.532861 1.391311 1.332547 1.594807 1.291980 1.356094 1.488627 1.298966 1.351121 1.718459 1.598183 1.416830 1.558589 1.264360 1.545671 1.544060 1.585478 1.622516 1.533975 1.911675 1.284645 1.414123 1.515778 1.461758 1.659225 1.515126 1.336893 1.596163 1.355413 1.628749 1.738647 1.427568 1.438800 1.454572 1.645772 1.521499 1.535662 1.636780 1.558002 1.840698 1.955953 1.501645 1.934249 1.740887 1.922555 1.797506 1.516848 1.753406 1.779490 1.834325 1.690473 1.841715 2.079946 2.065715 2.121958 2.475538 2.236527 1.951287 1.975726 2.415308 2.036638 1.942297 1.891323 2.153951 2.353960 2.184366 2.464043 2.110538 2.250861 1.573776 2.098924 2.313731 2.124990 2.229949 1.919467 1.933252 2.223447 2.383427 2.060003 2.547209 2.431451 2.030442 1.958717 2.816443 2.039090 2.370664 2.372036 2.066192 2.171749 2.804467 2.578772 2.201276 2.036543 2.196010 2.281605 2.304075 2.487635 2.526510 2.769232 2.653115 2.687732 2.618385 2.710936 2.760809 2.641815 2.516557 2.754922 2.743361 2.787842 2.834156 2.736492 2.782576 2.691416 2.777775 2.997286 2.832100 2.885954 2.926940 2.866320 2.821810 2.817397 2.832394 2.802822 2.974693 2.800691 2.697066 2.771661 2.774071 2.830604 2.679080 2.797893 2.672631 2.661522 2.773600 2.671692 2.750197 2.728161 2.776597 2.859131 2.706110 2.705572 2.787462 2.778367 2.733495 2.824885 2.889421 2.860168 2.799707 2.682229 2.973573 2.745618 2.726040 2.966840 2.826346 2.881426 2.892925 2.954537 2.927113 2.911019 2.850379 2.872858 3.852179 4.084945 5.146008 5.358417 5.371061 5.469733 5.475378 57.408686 57.406383 57.397404 57.408456 57.393586 57.408528 57.391698 57.412487 57.412588 57.410645 57.401213 57.386547 57.400367 57.401202 57.381153 57.385966 57.372138 57.398106 57.392063 57.386733 80.072408 80.073327 105.843253 105.845513 105.842008 105.841094 105.839484 1.256827049762D+03 PT23126.200S 2017-05-13T21:52:31.000+02:00 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|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 1.13215 0.85957 0.92905 0.90201 1.12397 1.23674 1.13014 0.25851 0.35014 0.32298 1.13224 0.85936 0.95102 0.86919 1.16209 1.07656 1.23649 0.26124 0.20411 0.43652 1.13216 0.85955 0.93188 0.89455 1.10774 1.26058 1.11493 0.30111 0.35937 0.28689 1.13216 0.85957 0.93180 0.88333 0.98076 1.32332 1.18186 0.13189 0.44175 0.38446 1.13246 0.85924 0.97288 0.83761 1.02945 1.31469 1.06006 0.37219 0.42876 0.21540 1.15938 0.83083 0.83238 0.76611 1.03807 0.99149 0.99463 0.18346 0.13339 0.12919 1.15907 0.83115 0.81560 0.73014 1.19916 0.96524 0.98087 0.48020 0.12025 0.15848 1.17428 0.81418 0.73261 0.61030 0.85186 0.90520 0.89859 0.10566 0.13276 0.13851 1.17429 0.81416 0.73266 0.61517 0.93021 0.87297 0.84904 0.18084 0.06707 0.12608 1.17425 0.81421 0.72487 0.60808 0.91417 0.87516 0.89166 0.15840 0.09325 0.15728 1.17424 0.81420 0.72423 0.61392 0.89424 0.88418 0.90365 0.12033 0.14067 0.14737 1.17425 0.81425 0.72538 0.59594 0.88930 0.90623 0.88360 0.14248 0.17290 0.10588 1.17428 0.81416 0.73396 0.60915 0.90514 0.84549 0.90877 0.14035 0.08158 0.13776 1.17425 0.81412 0.72796 0.61808 0.88516 0.89611 0.90438 0.12575 0.16510 0.15793 1.17435 0.81412 0.74759 0.59735 0.87177 0.95504 0.78574 0.09293 0.13444 0.08214 1.17430 0.81377 0.76625 0.29394 0.86306 0.87579 0.84740 0.02387 0.00571 0.19543 1.17421 0.81392 0.75112 0.33694 0.93553 0.83114 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0.28226 0.50540 0.21205 0.51441 0.26242 0.50509 0.24361 0.51095 0.27682 0.50353 0.24276 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 O 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 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 -0.310418 -0.250634 -0.292444 -0.265502 -0.263982 -0.088759 -0.436626 -0.355160 -0.362608 -0.393209 -0.389025 -0.397885 -0.328740 -0.424896 -0.262040 0.017078 0.233668 0.134563 0.298674 0.043067 0.032713 -0.359680 -0.189022 0.218984 -0.513772 -0.524211 -0.776630 0.203720 0.170333 0.169020 0.217132 0.202895 0.191318 0.192026 0.195664 0.189542 0.213332 0.225315 0.185831 0.198853 0.200519 0.197359 0.281884 0.262128 0.317508 0.262904 0.219172 0.255608 0.230639 0.200829 0.282550 0.223174 0.251295 0.212231 0.253713 0.00000 1.16764780e+00 2.96097469e-01 2.92415425e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.9679 0.7526 0.7432 3.1507 -151.3900 -142.3355 -164.6895 -10.7632 -1.3571 -8.9747 1.4150 10.4695 -11.8845 -10.7632 -1.3571 -8.9747 -20.4042 17.3124 -13.3681 -32.8536 62.4418 -13.2234 26.3640 4.4251 2.4387 9.0492 -11594.6273 -3788.5105 -865.7676 -215.7398 19.0624 27.5040 -87.1008 -86.5591 -115.7477 -2590.7768 -2261.8270 -897.2735 -90.6811 -83.2940 -7.0912 0 -1262.8743431 4.795E-9 3.564E-5 1.0520258,7.7837873,-8.8358131,-8.002195,-1.0089839,-6.6724832 C01 [X(C20H28N2O5)] 1.1676478 0.2960975 0.2924154 @ -0.000161286 -0.000062340 -0.000084988 -0.000034222 -0.000001917 -0.000011855 -0.000011478 0.000004521 0.000000858 -0.000060875 0.000049215 -0.000040244 -0.000060110 0.000007732 -0.000029920 0.000008163 0.000025923 0.000023729 -0.000034890 -0.000012485 -0.000017094 0.000011401 0.000004039 -0.000002152 0.000019496 0.000014002 -0.000036222 -0.000010728 -0.000016012 -0.000005160 -0.000011217 -0.000010673 0.000005773 0.000012603 0.000002476 -0.000001151 -0.000027259 -0.000048797 0.000012131 -0.000008890 0.000007217 -0.000060131 0.000212193 0.000049779 0.000165972 0.000068842 0.000083289 -0.000020620 -0.000074784 -0.000011570 0.000006085 -0.000011455 -0.000044155 0.000006664 0.000022517 0.000031263 0.000024600 -0.000032947 0.000011223 -0.000017522 0.000058682 -0.000079082 0.000010144 -0.000008994 -0.000004092 -0.000010272 0.000052644 -0.000008486 0.000011341 0.000108465 -0.000002000 0.000042449 0.000015661 0.000010473 0.000005528 0.000057983 -0.000059753 0.000066167 0.000025689 0.000030909 -0.000019857 -0.000001623 0.000002051 -0.000001930 -0.000004429 0.000003129 0.000003662 -0.000008766 0.000004612 0.000005705 -0.000000644 0.000001145 0.000005830 0.000002058 0.000003527 -0.000004697 -0.000003324 0.000003938 -0.000002406 -0.000005989 0.000001745 0.000004049 0.000002984 0.000004667 -0.000004462 -0.000007426 0.000009038 0.000003520 -0.000003532 0.000000950 -0.000000874 0.000012868 0.000001756 0.000002553 0.000001624 0.000013932 -0.000001155 0.000004667 0.000000861 0.000008652 0.000002815 0.000001994 0.000001939 -0.000014436 -0.000017329 -0.000029140 -0.000033165 -0.000008701 -0.000007843 0.000001922 -0.000004289 -0.000006287 -0.000007313 0.000015750 -0.000015697 -0.000013554 -0.000007643 0.000007715 -0.000010291 0.000007849 0.000004279 -0.000002116 -0.000005329 -0.000000497 -0.000002437 -0.000010292 -0.000001908 -0.000009160 0.000007855 -0.000002172 -0.000003948 0.000016444 -0.000012007 0.000007130 -0.000002182 -0.000004637 -0.000007220 0.000010090 0.000012892 -0.000008226 -0.000027320 0.000002635 -0.000013668 0.000001056 0.000008029 348.2243999999997 AuxInfo=1/0/N:27,26,25,12,10,11,14,22,8,9,13,15,23,24,19,17,21,20,16,18,7,6,5,4,3,1,2/E:(5,6)(9,10)/CRV:8.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1/rA:55OOOOO1NNCCCCCCCCC3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s6;s8;s9;s10s11;s6;s13;s1s14;s1;s7s16;s3s16;;s2s18s19;s4s17s19;s19;s2s22;s5s7;s3;s4;s24;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s22;s7;s23;s25;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000047858 EM64L-G09RevD.01 13-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 159 C1[X(C20H28N2O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 348.2243999999997 0 1 AuxInfo=1/0/N:27,26,25,12,10,11,14,22,8,9,13,15,23,24,19,17,21,20,16,18,7,6,5,4,3,1,2/E:(5,6)(9,10)/CRV:8.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1/rA:55OOOOO1NNCCCCCCCCC3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s6;s8;s9;s10s11;s6;s13;s1s14;s1;s7s16;s3s16;;s2s18s19;s4s17s19;s19;s2s22;s5s7;s3;s4;s24;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s22;s7;s23;s25;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6879.inp" -scrdir="/scratch/" chk=000047858-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000047858 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 16 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 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 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 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 0 2 2 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 (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| 0.000410 0.000074 0.077389 0.023276 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.439870e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2576.2786105389 326 760 326 101 101 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 55 55 55 1.00e+00 60 F C20H28N2O5 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 0 348.2243999999997 AuxInfo=1/0/N:27,26,25,12,10,11,14,22,8,9,13,15,23,24,19,17,21,20,16,18,7,6,5,4,3,1,2/E:(5,6)(9,10)/CRV:8.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1/rA:55OOOOO1NNCCCCCCCCC3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s6;s8;s9;s10s11;s6;s13;s1s14;s1;s7s16;s3s16;;s2s18s19;s4s17s19;s19;s2s22;s5s7;s3;s4;s24;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s22;s7;s23;s25;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2780768 0.1052290 0.0824572 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= 23871 NPrTT= 120946 LenC2= 19543 LenP2D= 58577. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 326 RedAO= T EigKep= 9.73D-05 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 311 312 312 312 312 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -1262.42410136157 -1262.36016814363 0.063933217946 -1262.68925073736 -0.329082593735 -1262.72942633769 -0.040175600331 -1262.86614222267 -0.136715884978 -1262.87147812163 -0.005335898961 -1262.87326666484 -0.001788543207 -1262.87368393054 -0.000417265705 -1262.87372103162 -0.000037101072 -1262.87424157230 -0.000520540686 -1262.87425674705 -0.000015174743 -1262.87425165765 0.000005089393 -1262.87425770752 -0.000006049864 -1262.87425789552 -0.000000188003 -1262.87425790327 -0.000000007753 -1262.87425790399 -0.000000000713 -1262.87425790410 -0.000000000111 -1262.87425790406 0.000000000039 -1262.87425790 18 1.256827570862e+03 -8.100919427518e+03 3.004938988213e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 341944 IEndB= 341944 NGot= 939524096 MDV= 939305395 LenX= 939305395 LenY= 939198678 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= 55. Will process 56 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111 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= 939523216 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= 680000000 NMat= 168 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= 168 NMatS0= 168 NMatT0= 0 NMatD0= 168 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 168 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 165 vectors produced by pass 0 Test12= 2.27D-14 1.00D-09 XBig12= 5.77D+02 1.30D+01. AX will form 165 AO Fock derivatives at one time. 165 vectors produced by pass 1 Test12= 2.27D-14 1.00D-09 XBig12= 2.20D+02 3.33D+00. 165 vectors produced by pass 2 Test12= 2.27D-14 1.00D-09 XBig12= 1.03D+00 6.64D-02. 165 vectors produced by pass 3 Test12= 2.27D-14 1.00D-09 XBig12= 2.87D-04 1.06D-03. 98 vectors produced by pass 4 Test12= 2.27D-14 1.00D-09 XBig12= 3.05D-08 2.59D-05. 6 vectors produced by pass 5 Test12= 2.27D-14 1.00D-09 XBig12= 3.77D-12 2.63D-07. 3 vectors produced by pass 6 Test12= 2.27D-14 1.00D-09 XBig12= 2.62D-15 3.50D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 767 with 168 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 258.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 309.416 0.489 296.829 -15.264 -3.806 170.052 501.312 -2.663 541.496 -43.770 -2.514 298.345 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10666.700S 2017-05-13T22:37:25.000+02:00 -18.82894 -18.78935 -18.78568 -18.76819 -18.72373 -14.02625 -13.98162 -9.99611 -9.96818 -9.96645 -9.96310 -9.96021 -9.95991 -9.94674 -9.94268 -9.93765 -9.92281 -9.91792 -9.91396 -9.91332 -9.91300 -9.91181 -9.89763 -9.89626 -9.88953 -9.88861 -9.88840 -1.01470 -0.96852 -0.95155 -0.94548 -0.93388 -0.84746 -0.83522 -0.77641 -0.73120 -0.72262 -0.69936 -0.69120 -0.67512 -0.66904 -0.65622 -0.63892 -0.61361 -0.60244 -0.57994 -0.56594 -0.55602 -0.54435 -0.53237 -0.51826 -0.51647 -0.49085 -0.48632 -0.46528 -0.46380 -0.44934 -0.43560 -0.43364 -0.42335 -0.41827 -0.41305 -0.40997 -0.40540 -0.39560 -0.39456 -0.39385 -0.38916 -0.38540 -0.37977 -0.37716 -0.37309 -0.37009 -0.36115 -0.35967 -0.35306 -0.34943 -0.34519 -0.33548 -0.33315 -0.32886 -0.32512 -0.31632 -0.30939 -0.30026 -0.29892 -0.29727 -0.29375 -0.27842 -0.26863 -0.26773 -0.26643 -0.26146 -0.25570 -0.24435 -0.22676 -0.21519 -0.19455 -0.18302 -0.17239 -0.15871 -0.04911 -0.03627 -0.00016 0.00920 0.02029 0.04578 0.06380 0.06930 0.07094 0.07954 0.09234 0.09639 0.09782 0.10173 0.10270 0.10557 0.11029 0.11768 0.11928 0.12308 0.12419 0.12977 0.13160 0.13966 0.14151 0.14828 0.15350 0.15610 0.15824 0.16146 0.16673 0.17074 0.17338 0.17671 0.17821 0.17961 0.18349 0.18599 0.19366 0.19917 0.19976 0.20334 0.20556 0.20819 0.20916 0.21317 0.21761 0.21943 0.22401 0.22974 0.23083 0.23405 0.24113 0.24517 0.24983 0.25336 0.25834 0.26062 0.26764 0.27343 0.27734 0.28139 0.28275 0.28949 0.29292 0.29651 0.29913 0.30078 0.31190 0.31389 0.32080 0.32530 0.32847 0.33365 0.33755 0.34261 0.34453 0.35247 0.35552 0.36451 0.37092 0.37138 0.37570 0.38000 0.38507 0.38780 0.39077 0.39367 0.40329 0.40451 0.41561 0.41957 0.42650 0.43154 0.43915 0.44307 0.44531 0.45569 0.45927 0.47027 0.48044 0.48350 0.49260 0.49451 0.50362 0.51248 0.51386 0.52475 0.53278 0.54329 0.55135 0.56391 0.58009 0.58692 0.60427 0.61017 0.61956 0.63546 0.64810 0.65659 0.67079 0.68015 0.70236 0.71735 0.73561 0.75967 0.77005 0.78825 0.79007 0.81128 0.81282 0.83309 0.83436 0.84828 0.85096 0.85852 0.86223 0.87615 0.88250 0.89764 0.90783 0.91477 0.92196 0.92935 0.94178 0.94362 0.95217 0.95566 0.96063 0.98037 0.98572 1.00743 1.01182 1.01388 1.02613 1.02838 1.04327 1.05601 1.07073 1.07908 1.08521 1.08651 1.09310 1.09980 1.11448 1.12217 1.12861 1.13130 1.13743 1.14048 1.15214 1.15509 1.16537 1.17627 1.18899 1.19344 1.19378 1.20520 1.21731 1.22306 1.23545 1.24788 1.26272 1.26893 1.28715 1.31356 1.33450 1.35887 1.39311 1.40652 1.46069 1.50169 1.57069 1.68027 1.74868 1.76060 1.80452 1.84840 22.27048 22.41936 22.46611 22.47685 22.51960 22.52251 22.54997 22.57186 22.58700 22.59191 22.59311 22.61361 22.62757 22.65409 22.67152 22.67479 22.67943 22.70333 22.72286 22.81305 31.51734 31.55277 41.51798 41.55310 41.56021 41.58764 41.59207 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 O 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 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 -0.310465 -0.250634 -0.292515 -0.265531 -0.264008 -0.088679 -0.436699 -0.355055 -0.362545 -0.393270 -0.389098 -0.397739 -0.328870 -0.425006 -0.261925 0.016963 0.233726 0.134705 0.298691 0.043007 0.032858 -0.359684 -0.189016 0.219008 -0.513795 -0.524188 -0.776634 0.203710 0.170304 0.168966 0.217128 0.202876 0.191316 0.192034 0.195640 0.189487 0.213313 0.225327 0.185881 0.198874 0.200552 0.197350 0.281863 0.262142 0.317521 0.262907 0.219172 0.255610 0.230646 0.200828 0.282542 0.223168 0.251296 0.212231 0.253716 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O 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 -0.310465 -0.250634 -0.292515 -0.265531 -0.264008 -0.088679 -0.119178 0.018960 0.023548 0.000922 -0.001425 0.005060 0.082338 -0.025580 0.217288 0.016963 0.233726 0.134705 0.298691 0.043007 0.032858 -0.097542 0.073890 0.219008 0.191634 0.182350 -0.059391 0.00000 1.17029780e+00 -3.17896414e-01 -2.57556576e-01 3.09416438e+02 4.88851776e-01 2.96829402e+02 -1.52644263e+01 -3.80568517e+00 1.70052073e+02 -0.0004 0.0004 0.0006 1.0304 4.7138 5.7315 12.5214 22.4278 30.0467 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.2977 22.1051 29.9993 41.2791 42.4840 55.9731 63.8192 66.4079 72.3648 83.6746 97.6184 125.1876 135.6208 145.4970 151.0752 172.1927 184.0422 191.3632 192.8647 197.4489 227.3614 238.4121 253.0082 277.4565 282.7008 292.9785 307.1291 310.2111 327.3302 332.0192 358.3576 376.0490 385.2521 409.4716 450.4530 468.1360 473.8697 486.3910 504.4143 531.9173 554.2074 565.5802 580.9578 591.3719 600.7421 643.0244 674.9028 678.1272 719.6228 734.6475 744.8979 767.1995 802.7148 803.7021 843.6053 849.7818 852.1657 857.2459 864.8915 882.2247 895.4609 908.5915 913.9886 935.8906 957.2333 965.0513 979.5420 990.4521 996.8112 1013.7104 1027.5493 1038.5324 1040.8722 1056.3294 1078.2591 1084.5046 1104.2314 1107.3976 1114.2631 1116.8358 1118.5943 1124.2423 1133.3923 1148.4074 1156.5762 1157.0044 1162.3735 1181.1088 1194.6118 1216.5954 1249.3619 1256.2451 1263.8810 1266.6778 1287.7463 1292.4694 1302.6020 1326.9965 1330.0219 1338.5033 1341.8337 1344.1392 1347.0596 1354.9136 1369.8439 1373.6364 1383.2009 1388.6168 1411.8879 1419.3598 1435.7662 1446.5805 1448.3158 1448.8447 1450.7672 1457.3336 1459.1811 1462.2342 1462.8055 1466.6524 1469.8457 1475.0334 1476.5418 1480.0749 1483.2103 1483.3484 1497.7592 1528.9630 1589.3301 1609.8856 1636.3418 2815.4350 2826.1214 2867.9556 2966.3511 2979.1798 2981.2479 2981.5962 2984.6710 2984.8833 2993.0667 2995.7194 3025.3380 3028.5461 3033.3590 3035.2716 3042.0075 3050.6388 3052.3625 3084.4968 3086.9787 3094.3620 3107.0506 3113.7542 3125.4340 3130.4238 3230.8070 3268.0747 3507.0774 4.6708 4.8227 3.1114 3.8320 3.2217 3.4762 3.5546 3.2260 1.7851 1.7652 3.4819 1.4818 2.3856 3.5591 2.2963 3.1888 2.8970 2.5205 2.5986 3.0728 5.0054 1.8384 6.0278 2.1634 4.8354 4.6005 3.5278 4.5164 3.4769 4.0394 2.8547 4.4548 1.9043 2.7603 2.8383 5.4355 4.4568 3.6861 4.6323 1.9043 3.2765 4.4581 3.1808 3.2433 1.7132 5.2856 8.0928 5.2550 2.6456 1.6432 5.4981 4.2005 1.7618 1.9232 3.4773 3.6910 1.5956 1.4303 2.8256 3.8394 2.8032 2.5184 5.8061 6.1038 1.3049 3.7080 2.1743 3.6520 2.1687 2.1995 4.3281 1.6945 2.0722 1.8553 1.6441 3.0769 1.6060 1.6078 1.2858 2.2207 2.3051 2.5288 1.7026 1.2979 1.4051 2.0394 1.7237 1.2980 1.1654 3.3229 2.5649 1.3288 1.4253 1.2094 1.2667 1.4574 2.1502 1.4588 1.6609 1.4206 1.5639 4.7947 1.5715 1.6314 1.4184 2.1430 1.2233 1.4810 2.9897 1.4101 1.3510 1.0951 1.0951 1.1046 1.0919 1.0665 1.0945 1.0926 2.1683 1.0908 1.2283 1.0904 1.0662 1.0992 1.0916 1.1012 2.1417 5.2991 9.3548 8.8651 5.8636 1.0715 1.0701 1.0709 1.0623 1.0602 1.0617 1.0326 1.0608 1.0318 1.0365 1.0649 1.0865 1.0916 1.0945 1.0921 1.1031 1.0943 1.1037 1.0987 1.1017 1.0996 1.0985 1.0993 1.1041 1.1050 1.0915 1.1078 1.0752 0.0004 0.0014 0.0016 0.0038 0.0034 0.0064 0.0085 0.0084 0.0055 0.0073 0.0195 0.0137 0.0259 0.0444 0.0309 0.0557 0.0578 0.0544 0.0569 0.0706 0.1524 0.0616 0.2273 0.0981 0.2277 0.2327 0.1961 0.2561 0.2195 0.2624 0.2160 0.3712 0.1665 0.2727 0.3393 0.7018 0.5897 0.5138 0.6944 0.3175 0.5929 0.8402 0.6325 0.6683 0.3643 1.2877 2.1719 1.4238 0.8072 0.5225 1.7974 1.4567 0.6688 0.7319 1.4580 1.5704 0.6827 0.6193 1.2453 1.7607 1.3243 1.2249 2.8577 3.1499 0.7045 2.0347 1.2292 2.1108 1.2696 1.3317 2.6925 1.0768 1.3227 1.2197 1.1263 2.1322 1.1537 1.1617 0.9406 1.6320 1.6994 1.8831 1.2886 1.0085 1.1074 1.6085 1.3721 1.0668 0.9799 2.8978 2.3588 1.2355 1.3414 1.1433 1.2376 1.4344 2.1496 1.5135 1.7310 1.4996 1.6590 5.1038 1.6801 1.7645 1.5682 2.3824 1.3790 1.6826 3.5114 1.6738 1.6409 1.3502 1.3535 1.3661 1.3541 1.3345 1.3730 1.3763 2.7337 1.3825 1.5635 1.3978 1.3696 1.4187 1.4149 1.4276 2.8307 7.2987 13.9224 13.5370 9.2505 5.0043 5.0357 5.1897 5.5074 5.5444 5.5597 5.4088 5.5677 5.4163 5.4710 5.6308 5.8593 5.8992 5.9336 5.9282 6.0144 6.0004 6.0584 6.1589 6.1854 6.2033 6.2479 6.2794 6.3544 6.3802 6.7125 6.9708 7.7914 0.0954 0.1429 0.3378 1.9061 3.4928 0.5734 3.5564 3.3723 3.2783 0.7107 4.9497 1.9318 0.7643 2.5252 2.6677 1.0600 9.1744 2.1488 1.9268 17.9837 3.3774 0.1977 5.8832 7.2211 8.6133 9.0568 3.1658 2.9895 12.4173 0.5294 1.2154 2.0820 2.6039 2.4144 0.4300 4.2390 7.9129 5.2464 18.3405 6.8640 6.8601 6.0831 1.5823 19.3319 55.3025 3.4592 0.5760 13.8968 14.5323 49.9969 2.3592 26.2416 0.2176 0.2222 3.1767 13.0911 4.1076 4.8737 15.2113 2.6750 12.5054 11.9158 12.5034 19.6793 4.1410 74.8692 20.4657 1.9612 53.6209 1.7757 240.5011 33.4104 13.3023 6.4721 8.1617 82.2730 1.5972 4.9533 21.2133 24.8669 97.0231 5.6733 11.7738 9.2914 4.8820 27.9190 11.8397 8.1165 32.9214 36.2577 87.5537 2.6763 4.2601 10.8026 14.8319 13.6674 18.4472 67.9017 123.0166 9.4522 6.7634 42.4789 1.0820 3.4011 3.8809 28.6775 52.7840 3.4988 97.2280 16.2810 7.9184 15.6356 11.3947 59.1802 16.7095 34.2503 6.3023 4.3576 359.6213 5.9663 51.1258 5.2639 6.8214 10.0889 8.4380 18.8824 159.1282 7.7822 16.8132 24.8092 156.4151 56.1998 147.1729 151.9400 42.4618 24.9364 15.0369 71.5235 44.1352 75.0627 11.3630 72.0994 69.5978 65.8269 3.0922 22.7969 29.0252 59.9250 108.9460 17.4950 28.9276 22.9670 10.7350 13.0456 21.5680 16.0511 2.2697 0.2656 43.6313 8 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 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 0.01 -0.06 -0.07 -0.07 -0.02 -0.07 -0.04 -0.09 -0.12 0.01 0.03 0.06 0.12 -0.02 0.07 -0.02 0.04 0.00 0.04 -0.02 0.02 -0.02 -0.01 -0.01 -0.01 0.17 0.04 -0.02 0.00 0.10 -0.01 0.18 0.15 -0.01 0.12 0.13 -0.03 0.03 -0.09 -0.01 -0.06 -0.10 0.02 -0.09 -0.05 0.00 -0.05 -0.05 0.02 -0.02 0.00 -0.03 -0.05 -0.07 -0.03 0.00 -0.01 -0.04 -0.03 -0.05 0.00 0.00 0.02 -0.05 0.01 0.01 -0.07 0.00 -0.03 0.09 -0.02 0.05 -0.03 -0.06 -0.09 0.04 0.03 0.09 0.11 -0.02 0.07 -0.02 -0.09 -0.03 -0.03 0.04 -0.07 -0.01 0.22 -0.03 -0.01 0.20 0.05 -0.02 -0.05 0.16 -0.02 -0.04 0.08 -0.01 0.27 0.17 -0.01 0.13 0.22 -0.01 0.16 0.07 -0.01 0.12 0.21 -0.04 0.08 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