Gaussian 09 GINC-KIMIK2153 CBGUSER 000005577 EM64L-G09RevD.01 14-Apr-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 360.2350999999997 0 1 AuxInfo=1/0/N:24,25,26,27,28,14,15,16,17,8,11,20,19,10,9,13,12,21,22,23,18,7,6,5,2,3,4,1/E:(1,2)(3,4)(6,7)(8,9)(12,13)(18,19)(25,26)/CRV:6.3,7.3,8.3,9.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1/rA:56OOOOO1NNCC3CCC3C3C3C3C3C3C3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;;s7s9;s1s8;s1;;s9;s9;s12s14;s12s15;s5s7s13;s13;s13;s2s20;s3s19;s4s21s22;s6;s6;s2;s3;s4;s8;s8;s10;s10;s11;s11;s14;s15;s7;s16;s17;s19;s20;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25329.inp" -scrdir="/scratch/" chk=000005577.chk nprocshared=12 mem=21GB #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 000005577 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 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 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 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 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 (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 11 11 12 12 13 13 13 14 14 15 15 16 17 19 19 20 20 21 22 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 11 12 21 26 22 27 23 28 18 8 24 25 10 18 37 11 29 30 10 14 15 31 32 33 34 16 17 18 19 20 16 35 17 36 38 39 22 40 21 41 23 23 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 1.4215 1.3705 1.3624 1.4262 1.3623 1.4262 1.3635 1.4257 1.2281 1.4626 1.4624 1.4625 1.441 1.3881 1.0142 1.5204 1.099 1.0982 1.4912 1.3948 1.3949 1.0962 1.0967 1.0949 1.0987 1.3948 1.3949 1.4856 1.3948 1.395 1.3948 1.0865 1.3947 1.0868 1.0866 1.086 1.3949 1.0825 1.3948 1.0845 1.3949 1.3948 1.0942 1.0963 1.0962 1.0957 1.0961 1.0959 1.0954 1.0954 1.095 1.0954 1.0955 1.0952 1.0945 1.0946 1.0934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 22 23 8 8 24 10 10 18 6 6 6 11 11 29 10 10 14 7 7 7 9 9 31 1 1 1 8 8 33 1 1 16 18 18 19 9 9 16 9 9 17 12 12 14 12 12 15 5 5 7 13 13 22 13 13 21 2 2 20 3 3 19 4 4 21 6 6 6 42 42 43 6 6 6 45 45 46 2 2 2 48 48 49 3 3 3 51 51 52 4 4 4 54 54 55 1 2 3 4 6 6 6 7 7 7 8 8 8 8 8 8 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 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 12 26 27 28 24 25 25 18 37 37 11 29 30 29 30 30 14 15 15 9 31 32 31 32 32 8 33 34 33 34 34 16 17 17 19 20 20 16 35 35 17 36 36 14 38 38 15 39 39 7 13 13 22 40 40 21 41 41 20 23 23 19 23 23 21 22 22 42 43 44 43 44 44 45 46 47 46 47 47 48 49 50 49 50 50 51 52 53 52 53 53 54 55 56 55 56 56 116.801 117.0224 117.0328 116.9829 110.4639 110.4471 110.4572 122.5549 116.4561 120.7404 110.667 110.3974 112.4112 106.8411 110.9854 105.2627 119.9735 120.0291 119.9974 112.3513 107.3172 109.4435 110.5835 110.4406 106.4894 108.7397 108.037 111.5325 111.3146 107.9672 109.2733 120.0118 119.9855 120.0027 119.999 120.007 119.9938 119.9994 120.8655 119.1347 120.0034 120.6742 119.3218 120.0013 120.3111 119.6877 119.9958 122.3702 117.6127 124.7559 119.242 115.9924 120.0023 118.2683 121.6736 120.0038 117.0937 122.9014 119.4363 120.5655 119.9982 119.4128 120.585 120.0022 120.0055 119.9948 119.9996 111.7654 110.2538 112.2902 105.8975 108.4414 107.9172 110.6814 112.1477 110.5932 108.4289 106.4422 108.3425 111.6533 111.6605 107.0734 112.4725 106.7953 106.7874 111.6486 111.7486 107.0267 112.57 106.7082 106.7197 110.6157 110.624 108.2523 110.043 108.6192 108.6205 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 11 11 26 26 21 21 21 27 27 22 22 22 28 28 23 23 23 24 24 24 25 25 25 8 8 8 25 25 25 8 8 8 24 24 24 18 18 18 37 37 37 10 10 37 37 6 6 6 29 29 29 30 30 30 14 14 14 15 15 15 10 10 15 15 10 10 14 14 1 1 17 17 1 1 16 16 19 19 20 20 18 18 20 20 18 18 19 19 9 9 35 35 9 9 36 36 13 13 40 40 13 13 41 41 2 2 20 20 3 3 19 19 1 1 1 1 1 2 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 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 11 11 11 12 12 21 21 26 26 26 22 22 27 27 27 23 23 28 28 28 8 8 8 8 8 8 24 24 24 24 24 24 25 25 25 25 25 25 10 10 10 10 10 10 18 18 18 18 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 16 16 16 16 17 17 17 17 22 22 22 22 21 21 21 21 23 23 23 23 23 23 23 23 8 33 34 16 17 20 23 48 49 50 19 23 51 52 53 21 22 54 55 56 11 29 30 11 29 30 42 43 44 42 43 44 45 46 47 45 46 47 9 31 32 9 31 32 5 13 5 13 1 33 34 1 33 34 1 33 34 7 31 32 7 31 32 16 35 16 35 17 36 17 36 14 38 14 38 15 39 15 39 5 7 5 7 22 40 22 40 21 41 21 41 12 38 12 38 12 39 12 39 3 23 3 23 2 23 2 23 4 22 4 22 4 21 4 21 -150.9162 88.1432 -31.9668 150.0301 -29.9988 -0.0205 180.0 -63.5221 63.3606 179.9164 0.028 179.9983 -64.2401 62.8397 179.3338 90.1055 -90.0008 -61.0836 61.1132 -179.982 79.2711 -162.6542 -45.4509 -158.2314 -40.1567 77.0466 -62.6113 179.8911 59.5157 174.8971 57.3995 -62.9759 61.0688 -60.1611 178.7815 -176.4297 62.3403 -58.717 90.0006 -148.238 -33.0644 -84.3044 37.457 152.6306 0.0012 -178.8554 174.0683 -4.7883 179.261 -61.8352 58.099 59.0375 177.9413 -62.1246 -55.2105 63.6933 -176.3725 -90.0073 150.1114 32.4961 89.9971 -29.8841 -147.4995 179.996 -0.2324 -0.0085 179.7631 179.9956 0.2548 0.0 -179.7407 179.9659 0.0158 -0.0052 -179.9553 -179.9744 -1.6957 -0.0032 178.2754 153.958 -27.1186 -25.9268 152.9965 -179.8868 -2.5591 -0.002 177.3257 179.8759 -0.49 -0.0089 179.6252 0.011 179.9615 -179.7645 0.1859 0.0058 -178.3535 179.7501 1.3908 179.9847 0.0142 2.7503 -177.2202 -179.972 0.0076 0.416 -179.6045 -0.1223 179.984 179.8984 0.0046 0.1206 -179.9857 -179.9093 -0.0155 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 279 336 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 56 56 56 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= 25200 NPrTT= 127932 LenC2= 17998 LenP2D= 53341. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 336 RedAO= T EigKep= 2.34D-04 NBF= 336 NBsUse= 336 1.00D-06 EigRej= -1.00D+00 NBFU= 336 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 279 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00113 0.00215 0.00304 0.00492 0.00564 0.00833 0.00871 0.00944 0.01051 0.01255 0.01350 0.01357 0.01436 0.01645 0.01814 0.01895 0.02020 0.02131 0.02140 0.02151 0.02154 0.02157 0.02158 0.02161 0.02162 0.02164 0.02171 0.02173 0.02182 0.02185 0.02201 0.02240 0.02251 0.02350 0.02380 0.02696 0.04638 0.04944 0.05314 0.05679 0.05736 0.05981 0.06637 0.07058 0.07090 0.07476 0.07530 0.09101 0.09865 0.10047 0.10127 0.10188 0.10719 0.10722 0.10811 0.11093 0.12647 0.13342 0.13596 0.14444 0.15215 0.15846 0.15937 0.15971 0.15990 0.15997 0.15999 0.16000 0.16000 0.16001 0.16003 0.16007 0.16008 0.16017 0.16032 0.16040 0.16061 0.16097 0.16118 0.16171 0.16233 0.18133 0.18674 0.21465 0.21716 0.21880 0.22174 0.22577 0.22641 0.23010 0.23510 0.23735 0.24085 0.24547 0.24885 0.24962 0.24981 0.25043 0.25096 0.25488 0.27341 0.28296 0.29173 0.30589 0.31048 0.33429 0.33674 0.33826 0.33889 0.33921 0.34004 0.34065 0.34098 0.34107 0.34135 0.34147 0.34164 0.34189 0.34194 0.34202 0.34203 0.34228 0.34264 0.34297 0.34401 0.34419 0.34497 0.35131 0.35201 0.35218 0.35291 0.35361 0.35640 0.35873 0.36161 0.36774 0.36957 0.37035 0.39101 0.39609 0.41654 0.42179 0.42256 0.42572 0.42800 0.42973 0.44257 0.45367 0.46007 0.46270 0.46454 0.46584 0.46625 0.46984 0.47589 0.48805 0.49533 0.52173 0.52933 0.53852 0.57510 0.88990 RFO step: Lambda=-1.20309136D-08. 1 2 0.00125887 0.00000100 0.00000073 0.00000002 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 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 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 2.78493 2.65089 2.65311 2.77251 2.64621 2.76552 2.63852 2.79524 2.40928 2.79968 2.79275 2.79103 2.78616 2.62397 1.92849 2.90045 2.08731 2.11081 2.87841 2.68732 2.67001 2.09400 2.09043 2.09555 2.09260 2.68203 2.67613 2.84616 2.67772 2.66762 2.65488 2.07166 2.67379 2.07399 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1.92849 2.90045 2.08731 2.11081 2.87842 2.68734 2.67001 2.09401 2.09044 2.09555 2.09260 2.68204 2.67613 2.84619 2.67776 2.66762 2.65489 2.07167 2.67381 2.07399 2.06811 2.06707 2.67476 2.06748 2.66570 2.06585 2.69654 2.69806 2.08573 2.08745 2.11602 2.08654 2.11569 2.08835 2.09077 2.09112 2.07850 2.09426 2.09367 2.07818 2.08350 2.09140 2.07942 2.05415 2.04640 2.04728 2.04963 1.97601 1.97570 1.95156 2.13344 2.05509 2.08707 1.92946 1.90060 1.96932 1.88792 1.90614 1.86773 2.10472 2.11390 2.06449 1.96615 1.91882 1.83691 1.91539 1.94650 1.87683 1.85663 1.91304 1.92902 1.94691 1.91837 1.89988 2.01596 2.17374 2.09348 2.15206 2.03496 2.09612 2.11239 2.08291 2.08788 2.12130 2.08525 2.07663 2.09329 2.06927 2.12062 2.08141 2.11545 2.08632 2.12441 2.12435 2.03429 2.09156 2.10413 2.08529 2.09793 2.04807 2.13718 2.16117 2.01659 2.10532 2.16832 2.00944 2.10533 2.15694 2.05422 2.06986 1.92904 1.91260 1.97164 1.87846 1.88277 1.88650 1.91728 1.98235 1.91046 1.88711 1.88299 1.88082 1.93854 1.94324 1.83269 1.91281 1.91730 1.91794 1.94742 1.94415 1.83130 1.91371 1.91188 1.91363 1.93624 1.92245 1.82761 1.92576 1.93233 1.91733 -3.13058 1.04533 -1.04872 -3.13941 0.00337 -0.03466 3.09180 -1.04066 1.09628 -3.11219 0.05386 -3.10240 -1.10706 1.03805 3.10729 1.03459 -2.17879 -1.09962 1.03779 3.09833 1.40906 -2.80231 -0.73121 -2.62974 -0.55792 1.51318 -0.95230 -3.01967 1.15907 3.07413 1.00676 -1.09769 0.97221 -1.14361 3.03675 -3.05405 1.11331 -0.98952 2.16455 -1.97646 0.04002 -0.84432 1.29787 -2.96884 -0.02399 3.13447 2.98252 -0.14220 -3.11073 -1.02539 1.08366 1.09294 -3.10489 -0.99585 -0.93400 1.15134 -3.02280 -0.97091 -3.11501 1.09025 2.18378 0.03968 -2.03824 -3.12780 0.01118 0.00105 3.14004 3.12613 -0.01376 -0.00266 3.14064 3.14146 0.00407 -0.00126 -3.13865 3.14005 0.00293 -0.00030 -3.13742 2.81917 -0.33930 -0.31154 2.81318 -3.13572 -0.06570 -0.00538 3.06463 -3.13108 0.00927 0.02103 -3.12180 0.00088 3.13814 -3.13810 -0.00083 0.00230 3.13949 -3.14100 -0.00380 3.11564 -0.01053 0.04484 -3.08133 3.10488 -0.02086 -0.03541 3.12204 -0.05280 -3.12200 3.07419 0.00499 0.09287 -3.11682 -3.06280 0.01069 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000004 0.005853 0.001259 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.311048e-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 1 1 2 2 3 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 14 15 15 16 17 19 19 20 20 21 22 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 11 12 21 26 22 27 23 28 18 8 24 25 10 18 37 11 29 30 10 14 15 31 32 33 34 16 17 18 19 20 16 35 17 36 38 39 22 40 21 41 23 23 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 1.4737 1.4028 1.404 1.4672 1.4003 1.4635 1.3962 1.4792 1.2749 1.4815 1.4779 1.477 1.4744 1.3885 1.0205 1.5349 1.1046 1.117 1.5232 1.4221 1.4129 1.1081 1.1062 1.1089 1.1074 1.4193 1.4161 1.5061 1.417 1.4116 1.4049 1.0963 1.4149 1.0975 1.0944 1.0938 1.4154 1.0941 1.4106 1.0932 1.4269 1.4277 1.1037 1.1046 1.1197 1.1041 1.1196 1.1051 1.1064 1.1066 1.0999 1.1082 1.1079 1.0997 1.1025 1.1067 1.1004 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 22 23 8 8 24 10 10 18 6 6 6 11 11 29 10 10 14 7 7 7 9 9 31 1 1 1 8 8 33 1 1 16 18 18 19 9 9 16 9 9 17 12 12 14 12 12 15 5 5 7 13 13 22 13 13 21 2 2 20 3 3 19 4 4 21 6 6 6 42 42 43 6 6 6 45 45 46 2 2 2 48 48 49 3 3 3 51 51 52 4 4 4 54 54 55 1 2 3 4 6 6 6 7 7 7 8 8 8 8 8 8 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 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 12 26 27 28 24 25 25 18 37 37 11 29 30 29 30 30 14 15 15 9 31 32 31 32 32 8 33 34 33 34 34 16 17 17 19 20 20 16 35 35 17 36 36 14 38 38 15 39 39 7 13 13 22 40 40 21 41 41 20 23 23 19 23 23 21 22 22 42 43 44 43 44 44 45 46 47 46 47 47 48 49 50 49 50 50 51 52 53 52 53 53 54 55 56 55 56 56 117.6948 117.2472 117.3035 117.4398 113.2141 113.19 111.8131 122.2373 117.7526 119.5773 110.5568 108.8944 112.8319 108.1645 109.2142 107.0151 120.5929 121.1156 118.2874 112.6512 109.9404 105.2454 109.7433 111.5275 107.5366 106.3745 109.6062 110.5279 111.5537 109.9125 108.8553 115.5053 124.5457 119.9489 123.3009 116.5963 120.0999 121.0304 119.3413 119.6282 121.5419 119.4746 118.9835 119.9366 118.5588 121.5042 119.2546 121.205 119.5398 121.7222 121.716 116.5545 119.8375 120.5569 119.4796 120.2023 117.3458 122.4518 123.8237 115.5455 120.6251 124.2351 115.1346 120.625 123.5894 117.6901 118.5966 110.5248 109.5824 112.9651 107.6294 107.8762 108.0894 109.8523 113.5783 109.4609 108.1238 107.8892 107.7634 111.0704 111.3397 105.0053 109.5943 109.854 109.8901 111.5799 111.392 104.9259 109.646 109.5418 109.6441 110.939 110.1525 104.7127 110.3323 110.7183 109.854 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 12 11 11 26 26 21 21 21 27 27 22 22 22 28 28 23 23 23 24 24 24 25 25 25 8 8 8 25 25 25 8 8 8 24 24 24 18 18 18 37 37 37 10 10 37 37 6 6 6 29 29 29 30 30 30 14 14 14 15 15 15 10 10 15 15 10 10 14 14 1 1 17 17 1 1 16 16 19 19 20 20 18 18 20 20 18 18 19 19 9 9 35 35 9 9 36 36 13 13 40 40 13 13 41 41 2 2 20 20 3 3 19 1 1 1 1 1 2 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 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 11 11 11 12 12 21 21 26 26 26 22 22 27 27 27 23 23 28 28 28 8 8 8 8 8 8 24 24 24 24 24 24 25 25 25 25 25 25 10 10 10 10 10 10 18 18 18 18 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 16 16 16 16 17 17 17 17 22 22 22 22 21 21 21 21 23 23 23 23 23 23 23 8 33 34 16 17 20 23 48 49 50 19 23 51 52 53 21 22 54 55 56 11 29 30 11 29 30 42 43 44 42 43 44 45 46 47 45 46 47 9 31 32 9 31 32 5 13 5 13 1 33 34 1 33 34 1 33 34 7 31 32 7 31 32 16 35 16 35 17 36 17 36 14 38 14 38 15 39 15 39 5 7 5 7 22 40 22 40 21 41 21 41 12 38 12 38 12 39 12 39 3 23 3 23 2 23 2 23 4 22 4 22 4 21 4 -179.4221 59.8384 -60.1424 -179.8353 0.236 -1.9693 177.1604 -59.6312 62.8049 -178.3218 3.0859 -177.7528 -63.4308 59.4737 178.0338 59.2321 -124.8775 -63.0865 59.3742 177.4345 80.699 -160.5984 -41.9336 -150.7225 -32.0199 86.6449 -54.5767 -173.0285 66.3958 176.1388 57.6869 -62.8887 55.7289 -65.4981 174.0201 -174.9739 63.7992 -56.6826 124.0431 -113.2201 2.3172 -48.3692 74.3675 -170.0951 -1.383 179.5822 170.8952 -8.1396 -178.2687 -58.7903 62.0506 62.5859 -177.9357 -57.0948 -53.549 65.9294 -173.2297 -55.6495 -178.4966 62.444 125.1015 2.2543 -116.805 -179.2069 0.6419 0.063 179.9118 179.113 -0.7869 -0.1529 179.9472 179.9953 0.236 -0.0724 -179.8317 179.911 0.1662 -0.0148 -179.7595 161.4992 -19.4659 -17.8789 161.156 -179.6623 -3.7645 -0.3051 175.5928 -179.3957 0.5353 1.2051 -178.8639 0.048 179.8 -179.8004 -0.0483 0.1297 179.8788 -179.9699 -0.2208 178.5111 -0.6065 2.5689 -176.5488 177.8887 -1.1988 -2.0387 178.8738 -3.0145 -178.8698 176.1453 0.29 5.316 -178.5828 -175.4898 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 360.2350999999997 AuxInfo=1/0/N:24,25,26,27,28,14,15,16,17,8,11,20,19,10,9,13,12,21,22,23,18,7,6,5,2,3,4,1/E:(1,2)(3,4)(6,7)(8,9)(12,13)(18,19)(25,26)/CRV:6.3,7.3,8.3,9.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1/rA:56OOOOO1NNCC3CCC3C3C3C3C3C3C3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;;s7s9;s1s8;s1;;s9;s9;s12s14;s12s15;s5s7s13;s13;s13;s2s20;s3s19;s4s21s22;s6;s6;s2;s3;s4;s8;s8;s10;s10;s11;s11;s14;s15;s7;s16;s17;s19;s20;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2493310 0.0564189 0.0537449 -14.01942 -13.99322 -9.99214 -9.96364 -9.96127 -9.95623 -9.95366 -9.95218 -9.94397 -9.94205 -9.92875 -9.92807 -9.91509 -9.90936 -9.90820 -9.90748 -9.90185 -9.89956 -9.89877 -9.89758 -9.89534 -9.89490 -9.89256 -1.00061 -0.99312 -0.98495 -0.96383 -0.96164 -0.85261 -0.85230 -0.78918 -0.78257 -0.71802 -0.70566 -0.69820 -0.68261 -0.67808 -0.65094 -0.64715 -0.64356 -0.63694 -0.61430 -0.59265 -0.56505 -0.55689 -0.54454 -0.53427 -0.52641 -0.52232 -0.50715 -0.48826 -0.46755 -0.46448 -0.45713 -0.45222 -0.44597 -0.43617 -0.43428 -0.43313 -0.42415 -0.41587 -0.41349 -0.40705 -0.40282 -0.39976 -0.39654 -0.39338 -0.39104 -0.38150 -0.37642 -0.36945 -0.36662 -0.35937 -0.35361 -0.34973 -0.34543 -0.34257 -0.33117 -0.32823 -0.32485 -0.32268 -0.32012 -0.30796 -0.30755 -0.30420 -0.29183 -0.28315 -0.28078 -0.27047 -0.26314 -0.25650 -0.22699 -0.21793 -0.21069 -0.20270 -0.19311 -0.19145 -0.18849 -0.16799 -0.05589 -0.03428 -0.02259 -0.01660 0.02706 0.03119 0.05264 0.06116 0.06520 0.08048 0.08393 0.08988 0.09322 0.09861 0.10412 0.10798 0.10868 0.11567 0.11822 0.12427 0.12685 0.13912 0.14002 0.14564 0.15047 0.15098 0.15576 0.15674 0.16186 0.16348 0.16506 0.16747 0.17127 0.17329 0.17445 0.17929 0.18258 0.18709 0.18818 0.18940 0.19217 0.19291 0.19923 0.21176 0.21246 0.21559 0.22116 0.22436 0.22710 0.23133 0.23252 0.23721 0.24437 0.24741 0.25648 0.25867 0.26240 0.26339 0.26631 0.26914 0.27274 0.28547 0.28961 0.29133 0.29792 0.30213 0.30699 0.31226 0.31355 0.31925 0.32192 0.32732 0.32744 0.33216 0.33338 0.34282 0.34722 0.34897 0.35505 0.35799 0.36080 0.36370 0.37287 0.37663 0.38174 0.38555 0.38935 0.39301 0.39907 0.40255 0.40503 0.41043 0.42067 0.42407 0.42943 0.43476 0.44630 0.44773 0.45114 0.45398 0.46007 0.46396 0.46831 0.46960 0.47811 0.48799 0.49756 0.50047 0.51866 0.53184 0.53309 0.53589 0.55414 0.56300 0.57046 0.60004 0.60900 0.61610 0.62922 0.63472 0.63739 0.65057 0.65387 0.65844 0.66948 0.67317 0.68535 0.70789 0.72175 0.72334 0.73775 0.74755 0.78029 0.78247 0.79588 0.80328 0.81042 0.82076 0.82242 0.83634 0.84812 0.85998 0.86931 0.87312 0.89023 0.89568 0.89918 0.91024 0.91155 0.91648 0.92056 0.93312 0.93867 0.94995 0.95627 0.97274 0.98731 0.99486 1.00422 1.03042 1.03200 1.03588 1.04191 1.05051 1.05462 1.06144 1.06329 1.07261 1.07527 1.08191 1.08400 1.09817 1.10366 1.11031 1.11124 1.12226 1.12959 1.13751 1.14675 1.14949 1.15900 1.16773 1.18437 1.19772 1.20822 1.22638 1.23764 1.26220 1.27363 1.28038 1.29652 1.31179 1.36696 1.37254 1.40259 1.44357 1.45097 1.50143 1.53036 1.72477 1.74900 1.78266 1.81057 1.87316 22.27864 22.32413 22.51124 22.52038 22.53074 22.53602 22.53893 22.54346 22.56461 22.58358 22.59828 22.60510 22.61547 22.62642 22.65379 22.67947 22.72432 22.72579 22.73968 22.81126 22.83731 31.50326 31.52231 41.55149 41.57759 41.58106 41.58640 41.59631 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 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-0.14653 0.02974 -0.13323 -0.03715 0.14960 -0.25835 -0.07799 0.20818 0.41028 -0.11149 0.41206 0.04456 0.20855 -0.28886 0.05568 0.03438 0.15450 0.00976 -0.11661 -0.03243 0.08897 -0.39271 -0.05619 0.01017 -0.06996 0.17746 -0.38676 0.33215 0.33926 -0.25988 0.22232 0.30581 -0.23509 -0.11128 0.45892 -0.01324 -0.12062 0.04222 -0.46393 0.27831 0.26317 0.04128 0.18394 0.71197 -0.20322 -0.06779 0.10766 0.10428 -0.04192 0.00672 0.11801 -0.18355 0.31303 -0.12996 -0.10511 -0.10603 0.06435 0.21784 -0.06925 -0.09300 0.03310 0.10802 -0.30802 0.10119 -0.01160 -0.17297 -0.11470 -0.04626 -0.08464 -0.12101 0.04097 0.10401 0.16885 0.07363 0.34143 -0.14507 0.72976 -1.14703 0.59420 0.32730 0.42867 0.16881 0.18174 0.11251 0.33461 -0.04427 -0.02879 0.25236 0.14085 0.35139 -0.13037 -0.16830 0.54174 -0.16872 0.14717 0.09318 0.06836 0.07052 -0.17245 1.04774 0.59082 -0.32466 -0.13021 -1.24561 0.86156 -0.48255 -0.41336 -0.08127 -0.15467 -0.09090 0.00229 -0.35166 0.37978 0.19169 0.04892 0.14025 0.57944 0.17549 0.17477 0.13943 -0.31110 0.07859 -0.03682 -0.02903 -0.01620 -0.00036 0.06380 0.13907 -0.01404 0.04614 0.07270 0.33176 0.10998 0.02349 0.01282 -0.05086 0.01503 -0.00073 -0.03524 -0.03066 0.00883 0.04086 -0.11881 -0.00206 0.00359 -0.00015 -0.00066 0.00293 0.00839 -0.00044 -0.00041 -0.01489 -0.00562 -0.00191 0.00006 0.01270 -0.00864 -0.00014 -0.01033 0.02719 -0.02813 0.01381 0.00480 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 1 1.6199 0.8459 -2.7667 3.3158 -144.9397 -168.8190 -152.1981 -17.8949 -4.8376 -21.2500 10.3792 -13.5001 3.1208 -17.8949 -4.8376 -21.2500 34.4769 24.2163 4.0093 20.5547 -37.3321 -26.5842 -55.6316 6.0062 2.5484 40.7380 -18935.4563 -3390.4102 -1977.2244 -471.3467 -295.9845 -32.9951 -13.2953 66.5276 -115.2664 -4105.0210 -3741.1009 -901.7822 -201.6818 2.4891 87.2475 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 360.2350999999997 AuxInfo=1/0/N:24,25,26,27,28,14,15,16,17,8,11,20,19,10,9,13,12,21,22,23,18,7,6,5,2,3,4,1/E:(1,2)(3,4)(6,7)(8,9)(12,13)(18,19)(25,26)/CRV:6.3,7.3,8.3,9.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1/rA:56OOOOO1NNCC3CCC3C3C3C3C3C3C3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;;s7s9;s1s8;s1;;s9;s9;s12s14;s12s15;s5s7s13;s13;s13;s2s20;s3s19;s4s21s22;s6;s6;s2;s3;s4;s8;s8;s10;s10;s11;s11;s14;s15;s7;s16;s17;s19;s20;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3488501 0.0441748 0.0427478 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= 296 297 298 298 298 MxSgAt= 56 MxSgA2= 56. 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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= 25200 NPrTT= 127932 LenC2= 16969 LenP2D= 50795. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 336 RedAO= T EigKep= 3.13D-04 NBF= 336 NBsUse= 336 1.00D-06 EigRej= -1.00D+00 NBFU= 336 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= 301 301 301 301 301 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -1300.42759045664 -1300.45936122844 -0.031770771795 -1300.70995129882 -0.250590070388 -1299.81860422525 0.891347073574 -1300.80947038378 -0.990866158526 -1300.88285312691 -0.073382743135 -1300.88580107520 -0.002947948291 -1300.88604636322 -0.000245288019 -1300.88612448094 -0.000078117723 -1300.88601303193 0.000111449012 -1300.88601127204 0.000001759889 -1300.88601402896 -0.000002756916 -1300.88601407736 -0.000000048402 -1300.88601417803 -0.000000100671 -1300.88601418406 -0.000000006026 -1300.88601418427 -0.000000000213 -1300.88601418438 -0.000000000108 -1300.88601418438 0.000000000003 -1300.88601418 18 1.296737730600e+03 -8.015777544841e+03 2.928996547474e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1622213642. IVT= 363398 IEndB= 363398 NGot= 2818572288 MDV= 1215494855 LenX= 1215494855 LenY= 1215381518 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 56616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.37317205e-01 3.32810573e-01 -1.08852248e+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 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 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 0.006208050 -0.001280521 0.035288304 -0.025992156 -0.023133839 -0.007118297 -0.027114741 -0.019978665 -0.013435887 0.002435567 -0.032618003 -0.016042148 0.019119760 0.022361609 0.058048462 -0.003232437 -0.001369077 -0.002344698 -0.016145130 -0.003891033 0.002161763 -0.011510639 0.000858904 0.005850288 -0.005643335 0.008289372 -0.002863141 0.000311307 0.017225832 0.000460948 0.011585903 -0.009247834 -0.015233553 -0.001752737 0.002158690 -0.007339283 0.000904704 -0.000009367 -0.009707135 0.005051463 -0.000980280 0.009679680 0.003064906 -0.001268446 -0.002645758 0.001502767 -0.001056984 0.015933765 -0.003821979 0.004028482 -0.018640367 -0.009878724 -0.017876479 -0.044177505 0.008807098 0.005546179 0.004044147 0.013573787 0.012232937 0.003026973 0.019661837 0.014294773 0.012137785 0.018562560 0.017761508 0.001400632 -0.010534361 -0.003941228 -0.001652730 -0.000179484 -0.001492086 -0.013952714 -0.005471005 -0.008262992 -0.005038705 -0.001170872 -0.011222144 0.018393544 -0.005458320 0.004856189 -0.019301846 -0.016241580 0.004105949 0.003298753 -0.002985059 -0.004760955 0.000844310 0.010039016 0.006958414 0.005522177 0.001638592 0.004798921 -0.005451127 -0.003391077 0.000454992 0.005112217 0.004853817 0.001979236 -0.009380997 -0.003917881 -0.001316474 -0.003683825 -0.005602908 0.001298730 0.002727265 -0.002405150 0.002983473 -0.006012026 -0.002020518 -0.006357406 -0.001734469 0.004131428 -0.002649100 0.003956718 0.005606505 -0.002881255 -0.002277794 -0.001155038 0.003721712 -0.004668299 0.001122820 0.000651697 0.004022836 -0.002634308 0.005929061 -0.000757039 0.001568271 -0.004813563 -0.003248137 0.011601048 0.003489692 0.008558853 -0.004980906 -0.000694706 0.003208613 0.010674447 -0.001297114 0.010290715 0.003089575 -0.002232402 -0.004977814 0.008214710 0.003577655 0.000279891 0.003760861 0.008024934 0.002728346 -0.004739264 -0.004948296 -0.000944200 0.003479111 0.007991469 0.003957808 0.008782814 0.002704801 0.001394399 -0.004600070 -0.003981140 -0.002581288 -0.002609984 0.002368064 0.008767693 -0.003549492 0.008138836 -0.003469522 -0.000613566 -0.005230718 -0.002416578 0.058048462 0.010779804 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1300.92583682618 -1300.92584793111 -0.000011104930 -1300.92584789922 0.000000031885 -1300.92584798641 -0.000000087188 -1300.92584799000 -0.000000003585 -1300.92584799283 -0.000000002832 -1300.92584799312 -0.000000000295 -1300.92584799308 0.000000000040 -1300.92584799 8 1.294659174103e+03 -7.842432989505e+03 2.843716487272e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1622213642. IVT= 363398 IEndB= 363398 NGot= 2818572288 MDV= 1215494855 LenX= 1215494855 LenY= 1215381518 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 56616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.795619 -18.792426 -18.790073 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22.618114 22.639037 22.662253 22.696455 22.718315 22.721851 22.783175 22.803244 31.503931 31.510141 41.544582 41.563908 41.567531 41.571212 41.579421 29.116489 29.116298 29.116084 29.117161 29.117818 22.045456 22.050541 15.956649 15.955684 15.955581 15.956995 15.955113 15.958198 15.958261 15.958272 15.957457 15.958572 15.957533 15.953201 15.957809 15.958013 15.953259 15.955314 15.954818 15.954530 15.954782 15.954365 15.952560 2.460281 2.546761 2.525351 2.617493 2.427528 1.759587 2.086130 1.592067 1.581250 1.638224 1.682215 1.747662 1.630494 1.614390 1.613708 1.418647 1.668747 1.672346 1.669197 1.620718 1.694640 1.458813 1.667804 1.528362 1.599527 1.465205 1.481995 1.392033 1.473430 1.609478 1.601000 1.599050 1.035038 1.275170 1.436813 1.175880 1.350784 1.168997 1.332823 1.312314 1.251032 1.288767 1.353665 1.248691 1.406661 1.294176 1.240493 1.352526 1.395399 1.292007 1.200107 1.112213 1.712284 1.243377 1.294773 1.687121 1.209482 1.568544 1.578920 1.285771 1.412599 1.597836 2.022904 2.210087 2.004580 1.989457 1.524190 1.782033 1.170818 2.233838 1.924735 2.192248 1.751916 1.838057 1.991195 1.678321 1.786244 1.372951 1.650554 1.749933 2.082508 2.051622 1.925559 1.778966 1.513906 1.923071 1.171346 1.199815 1.255460 1.201319 1.703530 1.326841 1.405192 1.269590 1.809968 1.233197 1.776121 1.251356 1.416403 1.414394 1.344671 1.368577 1.483177 1.478673 1.302072 1.349390 1.127713 1.476374 1.403291 1.398303 1.242064 1.483436 1.613222 1.366617 1.150859 1.316116 1.415005 1.599575 1.509667 1.335342 1.415553 2.090974 1.397234 1.424493 1.632414 1.336015 1.310829 1.147524 1.836469 1.537398 1.470672 1.561223 1.784479 1.371675 1.429688 1.422551 1.627788 1.598075 1.427560 1.495489 1.820256 1.780727 1.449112 1.608325 1.814961 1.609376 1.452840 1.303681 1.565831 1.823088 2.012419 1.541798 1.712663 1.552130 1.693797 1.630713 1.574838 2.041548 1.796063 2.053166 1.889859 2.027239 2.383169 1.822603 1.952306 2.067809 2.066935 2.168246 1.913603 2.175004 2.237470 1.950517 2.158550 1.888596 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57.390121 57.405419 57.406566 57.398478 57.394072 57.407800 57.396810 57.408468 57.401788 57.400417 57.387210 57.386410 57.394199 57.400128 57.398261 57.382852 57.385946 80.074034 80.072587 105.843004 105.842008 105.841671 105.842271 105.841686 1.294659174103D+03 PT22426.400S 2017-04-14T03:11:34.000+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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S 1.13218 0.85951 0.93460 0.88886 1.10693 1.18437 1.19071 0.27173 0.34405 0.33876 1.13220 0.85947 0.93897 0.88282 1.24903 1.20740 1.01735 0.40768 0.37527 0.15445 1.13220 0.85947 0.93911 0.88333 1.25355 1.19218 1.02797 0.41393 0.33217 0.18848 1.13215 0.85960 0.93138 0.88844 0.96098 1.18278 1.34371 0.11789 0.38463 0.44923 1.13242 0.85927 0.96629 0.85051 1.20915 1.13760 1.06682 0.41138 0.40128 0.22340 1.15938 0.83093 0.83576 0.72101 1.07472 0.90696 1.04116 0.23883 0.04846 0.21088 1.15913 0.83114 0.82493 0.68898 1.05226 1.08954 0.98483 0.28130 0.31419 0.12848 1.17428 0.81410 0.73322 0.62438 0.92445 0.87490 0.85937 0.18100 0.09582 0.11208 1.17431 0.81397 0.75617 0.33646 0.88434 0.81631 0.92330 -0.09872 0.12776 -0.25977 1.17419 0.81419 0.72749 0.71080 0.84263 0.87067 0.97933 0.06131 0.13688 0.30077 1.17434 0.81409 0.74886 0.60155 0.93778 0.86325 0.81910 0.15517 0.09611 0.10595 1.17439 0.81399 0.77711 0.26742 0.78264 0.81873 0.96607 -0.00709 0.13980 -0.09200 1.17428 0.81372 0.75150 0.47546 0.85488 0.86550 0.91584 0.05972 -0.03146 -0.26927 1.17436 0.81400 0.75497 0.54104 0.90055 0.78853 0.94173 0.10364 0.20216 0.14107 1.17435 0.81398 0.75016 0.54488 0.89645 0.80265 0.93457 0.11606 0.21748 0.16875 1.17431 0.81406 0.74929 0.53379 0.89332 0.81900 0.93570 0.09036 0.21898 0.16459 1.17427 0.81407 0.74771 0.51846 0.91298 0.82460 0.92433 0.11271 0.21930 0.12424 1.17443 0.81388 0.78891 0.22222 0.84572 0.82464 0.86180 0.11588 0.14630 0.06466 1.17419 0.81393 0.73845 0.56088 0.87391 0.89147 0.91973 0.22382 0.25011 0.15015 1.17421 0.81392 0.74148 0.57662 0.86316 0.87349 0.94030 0.22528 0.20229 0.20066 1.17433 0.81385 0.77410 0.25995 0.88791 0.82631 0.87210 0.09073 0.10058 -0.09053 1.17432 0.81385 0.77335 0.26131 0.87367 0.91738 0.79560 0.11507 0.03303 -0.02066 1.17422 0.81389 0.75968 0.29905 0.84945 0.83954 0.92440 0.08844 0.08320 0.08434 1.17425 0.81430 0.73585 0.67865 0.85140 0.93095 0.91870 0.13635 0.20658 0.18699 1.17426 0.81430 0.73659 0.67259 0.94106 0.82942 0.92720 0.22119 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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 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 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 -0.268005 -0.283947 -0.235733 -0.258467 -0.292407 -0.096235 -0.394839 -0.381826 0.488280 -0.521212 -0.285447 0.350142 0.375564 -0.349881 -0.458961 -0.379886 -0.349939 0.154501 -0.530480 -0.554341 0.293856 0.223884 0.056059 -0.613610 -0.614432 -0.534071 -0.538595 -0.517958 0.224566 0.203953 0.223655 0.264596 0.206347 0.222773 0.250843 0.229297 0.305264 0.249904 0.250033 0.229151 0.287585 0.219884 0.226776 0.193647 0.228967 0.191264 0.222523 0.231077 0.228991 0.241448 0.217069 0.219030 0.249412 0.254815 0.214017 0.231096 0.00000 1.09693305e+00 2.44071564e-02 -9.10927180e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.7881 0.0620 -2.3153 3.6247 -131.7789 -173.1511 -153.6794 -8.0035 -10.5109 -10.8729 21.0909 -20.2813 -0.8096 -8.0035 -10.5109 -10.8729 170.6575 43.2030 9.7270 71.4066 6.2504 61.0395 -90.1685 -4.1338 -22.4762 28.5128 -23901.9201 -1924.0268 -2106.3016 80.4147 240.4600 653.4003 -288.9816 893.0968 -308.2114 -5030.9896 -4812.3902 -746.3954 -121.9768 288.3135 272.8166 0 -1300.925848 7.726E-9 6.309E-6 15.6805653,-15.07864,-0.6019253,-5.9503732,-7.8145718,-8.0837445 C01 [X(C21H28N2O5)] 1.096933 0.0244072 -0.9109272 @ -0.000001592 0.000013813 0.000006815 0.000011691 0.000007270 0.000002017 0.000005751 0.000002963 0.000001983 0.000010200 0.000009576 0.000010646 0.000007199 -0.000009223 -0.000009737 -0.000000754 0.000001268 0.000011111 -0.000003854 0.000012701 -0.000005762 -0.000001723 -0.000001352 -0.000003694 0.000005372 0.000008386 -0.000010340 -0.000005345 -0.000008430 -0.000002145 -0.000000743 -0.000004442 0.000000188 0.000007582 -0.000013042 -0.000006963 0.000004788 0.000000729 -0.000010937 -0.000001652 0.000003063 -0.000001267 -0.000004646 0.000001493 0.000002149 -0.000000143 -0.000003652 0.000000740 0.000001141 -0.000001614 0.000002440 -0.000007091 0.000012398 0.000016426 -0.000006890 -0.000009979 0.000005894 -0.000004552 0.000008674 -0.000001590 -0.000003795 -0.000000207 0.000019500 0.000014294 0.000002819 -0.000011435 -0.000028110 -0.000018515 -0.000016282 -0.000004688 -0.000005916 -0.000002823 0.000001201 0.000001004 -0.000002670 -0.000008030 -0.000000116 -0.000013677 -0.000009189 -0.000008017 0.000013581 0.000006625 0.000001649 -0.000001732 0.000002807 -0.000004446 0.000003504 -0.000002783 0.000003037 0.000003560 -0.000000424 0.000001816 -0.000005169 0.000001174 0.000004755 -0.000002368 0.000007862 0.000000171 -0.000004316 -0.000004418 0.000001137 0.000000531 0.000000657 -0.000000570 0.000001898 0.000001047 -0.000001379 -0.000005601 0.000008777 -0.000001011 0.000000975 -0.000002395 0.000001510 0.000002403 0.000000821 -0.000000486 -0.000003648 -0.000004048 -0.000004240 -0.000009490 0.000003192 0.000000759 0.000000111 -0.000000374 0.000003050 -0.000001283 0.000002192 -0.000000941 -0.000000946 0.000001355 0.000000700 0.000003563 -0.000001026 -0.000003564 0.000004608 0.000001602 -0.000001462 0.000003951 -0.000000709 -0.000002216 -0.000000403 0.000001694 0.000004395 0.000003663 0.000001962 0.000006244 0.000001201 -0.000000827 0.000005094 0.000003504 0.000001020 -0.000001735 -0.000000919 0.000002794 -0.000004056 0.000000395 -0.000000614 -0.000006996 -0.000000217 -0.000001633 0.000000096 0.000005361 -0.000000578 -0.000000897 -0.000003692 -0.000002174 -0.000002064 0.000006389 360.2350999999997 AuxInfo=1/0/N:24,25,26,27,28,14,15,16,17,8,11,20,19,10,9,13,12,21,22,23,18,7,6,5,2,3,4,1/E:(1,2)(3,4)(6,7)(8,9)(12,13)(18,19)(25,26)/CRV:6.3,7.3,8.3,9.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1/rA:56OOOOO1NNCC3CCC3C3C3C3C3C3C3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;;s7s9;s1s8;s1;;s9;s9;s12s14;s12s15;s5s7s13;s13;s13;s2s20;s3s19;s4s21s22;s6;s6;s2;s3;s4;s8;s8;s10;s10;s11;s11;s14;s15;s7;s16;s17;s19;s20;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000005577 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 162 C1[X(C21H28N2O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 360.2350999999997 0 1 AuxInfo=1/0/N:24,25,26,27,28,14,15,16,17,8,11,20,19,10,9,13,12,21,22,23,18,7,6,5,2,3,4,1/E:(1,2)(3,4)(6,7)(8,9)(12,13)(18,19)(25,26)/CRV:6.3,7.3,8.3,9.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1/rA:56OOOOO1NNCC3CCC3C3C3C3C3C3C3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;;s7s9;s1s8;s1;;s9;s9;s12s14;s12s15;s5s7s13;s13;s13;s2s20;s3s19;s4s21s22;s6;s6;s2;s3;s4;s8;s8;s10;s10;s11;s11;s14;s15;s7;s16;s17;s19;s20;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26097.inp" -scrdir="/scratch/" chk=000005577-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 000005577 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 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 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 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 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 (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| 0.000172 0.000048 0.100520 0.023111 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.494911e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2403.1314199229 336 784 336 104 104 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 56 56 56 1.00e+00 60 F C21H28N2O5 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 0 360.2350999999997 AuxInfo=1/0/N:24,25,26,27,28,14,15,16,17,8,11,20,19,10,9,13,12,21,22,23,18,7,6,5,2,3,4,1/E:(1,2)(3,4)(6,7)(8,9)(12,13)(18,19)(25,26)/CRV:6.3,7.3,8.3,9.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1/rA:56OOOOO1NNCC3CCC3C3C3C3C3C3C3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;;s7s9;s1s8;s1;;s9;s9;s12s14;s12s15;s5s7s13;s13;s13;s2s20;s3s19;s4s21s22;s6;s6;s2;s3;s4;s8;s8;s10;s10;s11;s11;s14;s15;s7;s16;s17;s19;s20;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3488501 0.0441748 0.0427478 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= 25200 NPrTT= 127932 LenC2= 16969 LenP2D= 50795. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 336 RedAO= T EigKep= 3.13D-04 NBF= 336 NBsUse= 336 1.00D-06 EigRej= -1.00D+00 NBFU= 336 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= 301 302 302 302 302 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -1300.49843784802 -1300.46185664152 0.036581206492 -1300.72613315871 -0.264276517188 -1300.82507667447 -0.098943515753 -1300.91640153840 -0.091324863935 -1300.92380777062 -0.007406232223 -1300.92527302100 -0.001465250380 -1300.92564770319 -0.000374682190 -1300.92566685999 -0.000019156793 -1300.92576720394 -0.000100343955 -1300.92577314249 -0.000005938545 -1300.92576944995 0.000003692532 -1300.92577416864 -0.000004718687 -1300.92577432602 -0.000000157383 -1300.92577433477 -0.000000008745 -1300.92577433498 -0.000000000208 -1300.92577433503 -0.000000000055 -1300.92577433513 -0.000000000098 -1300.92577434 18 1.294659544311e+03 -7.842433407459e+03 2.843716668890e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 361942 IEndB= 361942 NGot= 402653184 MDV= 402421115 LenX= 402421115 LenY= 402307778 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= 56. Will process 57 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111 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= 402652284 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= 540000000 NMat= 171 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= 171 NMatS0= 171 NMatT0= 0 NMatD0= 171 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 171 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 168 vectors produced by pass 0 Test12= 2.41D-14 1.00D-09 XBig12= 5.93D+02 1.23D+01. AX will form 168 AO Fock derivatives at one time. 168 vectors produced by pass 1 Test12= 2.41D-14 1.00D-09 XBig12= 2.25D+02 2.61D+00. 168 vectors produced by pass 2 Test12= 2.41D-14 1.00D-09 XBig12= 8.90D-01 7.44D-02. 168 vectors produced by pass 3 Test12= 2.41D-14 1.00D-09 XBig12= 3.60D-04 1.10D-03. 104 vectors produced by pass 4 Test12= 2.41D-14 1.00D-09 XBig12= 4.51D-08 1.90D-05. 10 vectors produced by pass 5 Test12= 2.41D-14 1.00D-09 XBig12= 4.03D-12 1.93D-07. 3 vectors produced by pass 6 Test12= 2.41D-14 1.00D-09 XBig12= 2.54D-15 6.33D-09. InvSVY: IOpt=1 It= 1 EMax= 6.60D-15 Solved reduced A of dimension 789 with 171 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 283.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 389.813 10.066 240.394 30.261 14.319 218.902 560.753 17.665 458.470 75.565 33.650 414.917 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9048.200S 2017-04-14T03:49:59.000+02:00 -18.79564 -18.79241 -18.79007 -18.77320 -18.72446 -14.02280 -13.99641 -9.99589 -9.96817 -9.96719 -9.96420 -9.95983 -9.95238 -9.95148 -9.95064 -9.93276 -9.93017 -9.92500 -9.91995 -9.91545 -9.91488 -9.91097 -9.91088 -9.90952 -9.90722 -9.90555 -9.90311 -9.90165 -0.97669 -0.96972 -0.96643 -0.94323 -0.93724 -0.84089 -0.83978 -0.78008 -0.77556 -0.71114 -0.69921 -0.68987 -0.67978 -0.67500 -0.64393 -0.64092 -0.63891 -0.63208 -0.61001 -0.59120 -0.55970 -0.55418 -0.53863 -0.52819 -0.52565 -0.52176 -0.49637 -0.48233 -0.45907 -0.45696 -0.44948 -0.44355 -0.44169 -0.43239 -0.42320 -0.41867 -0.41338 -0.41174 -0.40536 -0.39979 -0.39784 -0.39527 -0.39471 -0.39114 -0.38203 -0.37930 -0.37593 -0.36830 -0.36194 -0.35412 -0.35175 -0.34896 -0.34601 -0.33912 -0.33311 -0.32859 -0.32793 -0.32512 -0.31884 -0.31155 -0.30553 -0.30039 -0.29393 -0.28653 -0.27882 -0.27459 -0.27235 -0.25827 -0.22935 -0.22605 -0.21427 -0.20255 -0.19474 -0.18876 -0.18168 -0.16643 -0.06366 -0.03977 -0.02911 -0.02221 0.02027 0.02238 0.04339 0.04899 0.06200 0.06684 0.07269 0.08699 0.08967 0.09181 0.09557 0.10145 0.10270 0.10843 0.11098 0.11207 0.11612 0.12858 0.13479 0.13598 0.13732 0.13869 0.14701 0.14891 0.15158 0.15830 0.15896 0.16285 0.16601 0.16809 0.16898 0.17223 0.17300 0.17958 0.18191 0.18407 0.18480 0.19041 0.19227 0.19481 0.20162 0.20792 0.21118 0.21419 0.21521 0.22096 0.22178 0.23063 0.23831 0.24268 0.24494 0.24839 0.25206 0.25866 0.26527 0.26556 0.27566 0.27680 0.28173 0.28608 0.28957 0.29492 0.29934 0.30179 0.30390 0.30967 0.31330 0.31588 0.32037 0.32143 0.32542 0.33163 0.33462 0.33706 0.33804 0.34578 0.34869 0.35105 0.35725 0.36441 0.36846 0.37211 0.37687 0.38312 0.38957 0.39218 0.39747 0.40233 0.40918 0.41254 0.41536 0.41953 0.42505 0.42939 0.43457 0.43748 0.44451 0.44752 0.45865 0.46098 0.46652 0.47215 0.47638 0.48187 0.49673 0.50368 0.51562 0.52272 0.53715 0.54127 0.54525 0.57751 0.59329 0.59939 0.60482 0.61541 0.62020 0.62499 0.63954 0.64838 0.65653 0.66009 0.67409 0.70266 0.71947 0.72970 0.73722 0.75840 0.76661 0.77901 0.78502 0.79071 0.80414 0.81192 0.81677 0.82163 0.83468 0.84099 0.85413 0.86633 0.86850 0.87647 0.88747 0.90908 0.91251 0.91732 0.92524 0.92897 0.93578 0.94249 0.94995 0.95808 0.96719 0.98407 1.00525 1.01614 1.02207 1.03927 1.04004 1.04087 1.04700 1.05049 1.05966 1.06420 1.06903 1.07365 1.08510 1.09148 1.09592 1.10335 1.11622 1.12524 1.13208 1.14131 1.14243 1.15592 1.16184 1.16887 1.17967 1.18846 1.19380 1.20422 1.21823 1.24460 1.24668 1.25577 1.27445 1.30834 1.34857 1.37282 1.37920 1.43361 1.45568 1.47600 1.50121 1.70914 1.75164 1.76229 1.80577 1.83081 22.26920 22.31070 22.49494 22.50910 22.51748 22.52581 22.53054 22.53508 22.54648 22.57460 22.58644 22.59426 22.61135 22.61812 22.63903 22.66225 22.69647 22.71833 22.72185 22.78317 22.80325 31.50393 31.51013 41.54458 41.56392 41.56753 41.57121 41.57943 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 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 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 -0.267989 -0.283958 -0.235863 -0.258522 -0.292443 -0.096208 -0.394875 -0.381877 0.488383 -0.521285 -0.285520 0.350256 0.375532 -0.349902 -0.458923 -0.379900 -0.349962 0.154547 -0.530468 -0.554411 0.293814 0.224053 0.056226 -0.613619 -0.614305 -0.534054 -0.538544 -0.517993 0.224575 0.203971 0.223676 0.264570 0.206364 0.222793 0.250851 0.229267 0.305259 0.249888 0.249977 0.229133 0.287636 0.219868 0.226783 0.193636 0.228938 0.191221 0.222489 0.231076 0.228982 0.241459 0.217034 0.219002 0.249409 0.254841 0.214017 0.231096 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O 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 -0.267989 -0.283958 -0.235863 -0.258522 -0.292443 -0.096208 -0.089616 0.046669 0.488383 -0.033038 0.143637 0.350256 0.375532 -0.099051 -0.229656 -0.130012 -0.099985 0.154547 -0.301335 -0.266775 0.293814 0.224053 0.056226 0.026667 0.028343 0.167462 0.146900 0.181961 0.00000 1.15960276e+00 6.81846491e-01 4.73023444e-01 3.89813365e+02 1.00656312e+01 2.40393938e+02 3.02613819e+01 1.43191767e+01 2.18901929e+02 -5.4909 -2.5207 -0.0016 0.0011 0.0014 0.5645 7.6909 9.6096 16.6564 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 7.2228 9.5684 16.4615 28.7595 37.0951 39.6318 56.0935 57.4665 64.2447 76.6240 89.2319 100.0884 107.5744 126.7877 135.5670 152.0517 159.1422 175.3072 186.4214 191.4664 196.0795 212.6634 220.0523 227.2165 231.0545 247.1504 262.1082 274.1665 284.0981 305.1601 317.0699 334.5317 349.5015 353.3731 382.0997 397.6390 414.6945 418.8941 431.1382 468.6781 491.6059 495.9428 519.5673 527.2520 548.0085 578.0082 588.4043 589.6413 632.6512 657.9959 689.3938 719.8806 732.5643 738.9121 766.3607 774.1335 808.5804 814.9143 831.0836 831.9432 839.5233 843.7411 870.2842 889.7985 897.7511 936.4610 952.5174 968.3846 977.5575 983.1415 1002.1799 1014.8434 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