Gaussian 09 GINC-KIMIK2066 CBGUSER 000142372 EM64L-G09RevD.01 17-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 306.2521999999998 0 1 AuxInfo=1/0/N:9,18,7,16,5,15,3,4,6,10,11,24,25,12,13,22,23,17,21,8,20,14,19,2,1/E:(10,11)(12,13)(14,15)(16,17)/CRV:10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3,20.3,21.3,22.3,23.3,24.2/rA:56ON2CCCCCC3CC3C3C3C3C3CCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s8;s10;s11;s2s12s13;;s15;s1s15;s16;s1;;s2s20;s19;s19;s20s22;s20s23;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s11;s12;s13;s15;s15;s16;s16;s17;s17;s18;s18;s18;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4002.inp" -scrdir="/scratch/" chk=000142372.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000142372 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 15 15 15 15 16 16 16 17 17 18 18 18 19 19 20 20 20 21 22 22 23 23 24 25 17 19 14 21 4 5 26 27 6 28 29 7 30 31 8 32 33 9 34 35 10 11 36 37 38 12 39 13 40 14 41 14 42 16 17 43 44 18 45 46 47 48 49 50 51 22 23 21 24 25 52 24 53 25 54 55 56 1.4268 1.361 1.3982 1.2981 1.5299 1.5295 1.0967 1.0968 1.5303 1.0974 1.0975 1.5285 1.0968 1.097 1.5072 1.0976 1.0977 1.5202 1.0962 1.0962 1.3949 1.3949 1.0947 1.0947 1.0945 1.3948 1.0868 1.3948 1.0868 1.3949 1.0869 1.3949 1.0868 1.526 1.5221 1.0973 1.0972 1.5203 1.0962 1.0962 1.0961 1.0978 1.0947 1.0945 1.0947 1.3949 1.3949 1.4726 1.3948 1.3949 1.1066 1.3949 1.0866 1.3948 1.086 1.0868 1.0867 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 14 4 4 4 5 5 26 3 3 3 6 6 28 3 3 3 7 7 30 4 4 4 8 8 32 5 5 5 9 9 34 6 6 10 7 7 7 36 36 37 8 8 12 8 8 13 10 10 14 11 11 14 2 2 12 16 16 16 17 17 43 15 15 15 18 18 45 1 1 1 15 15 47 16 16 16 49 49 50 1 1 22 21 21 24 2 2 20 19 19 24 19 19 25 20 20 22 20 20 23 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 19 21 5 26 27 26 27 27 6 28 29 28 29 29 7 30 31 30 31 31 8 32 33 32 33 33 9 34 35 34 35 35 10 11 11 36 37 38 37 38 38 12 39 39 13 40 40 14 41 41 14 42 42 12 13 13 17 43 44 43 44 44 18 45 46 45 46 46 15 47 48 47 48 48 49 50 51 50 51 51 22 23 23 24 25 25 20 52 52 24 53 53 25 54 54 22 55 55 23 56 56 117.0782 116.2265 111.3186 109.6491 109.4675 109.6203 109.5177 107.1747 111.2598 109.624 109.4241 109.7543 109.9583 106.7124 111.34 109.6439 109.5163 109.6438 109.4813 107.1198 111.6834 110.1347 110.1328 109.3888 109.5169 105.8119 111.4817 109.843 109.8873 109.2422 109.0634 107.2216 120.007 119.9973 119.9957 111.0157 110.993 110.2679 108.3068 108.0743 108.0763 120.0026 120.6726 119.3247 120.01 120.6709 119.319 119.9959 119.4588 120.5453 119.9883 119.4558 120.5559 120.0078 119.9848 120.0074 111.6729 110.284 110.2187 109.4232 109.2393 105.8286 111.5022 109.8535 109.9275 109.2445 108.9985 107.211 108.8497 109.0165 111.4856 110.1181 107.8785 109.4803 110.9882 110.2599 111.0068 108.0894 108.3116 108.0792 120.0055 119.9897 120.0048 119.9931 120.0074 119.9995 122.4125 121.1443 116.4432 119.995 120.3171 119.6879 119.9966 122.3267 117.6538 120.0017 120.819 119.1794 120.0025 121.5272 118.4692 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 19 19 19 17 17 21 21 14 14 5 5 5 26 26 26 27 27 27 4 4 4 26 26 26 27 27 27 3 3 3 28 28 28 29 29 29 3 3 3 30 30 30 31 31 31 4 4 32 32 33 33 5 5 5 34 34 34 35 35 35 6 6 11 11 6 6 10 10 8 8 39 39 8 8 40 40 10 10 41 41 11 11 42 42 17 17 17 43 43 43 44 44 44 16 16 16 43 43 43 44 44 44 15 15 15 45 45 45 46 46 46 1 1 23 23 1 1 22 22 24 24 25 25 21 21 25 25 21 21 24 24 19 19 53 53 19 19 54 54 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 17 17 17 19 19 14 14 21 21 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 22 22 22 22 23 23 23 23 21 21 21 21 24 24 24 24 25 25 25 25 24 24 24 24 25 25 25 25 15 47 48 22 23 12 13 20 52 6 28 29 6 28 29 6 28 29 7 30 31 7 30 31 7 30 31 8 32 33 8 32 33 8 32 33 9 34 35 9 34 35 9 34 35 10 11 10 11 10 11 36 37 38 36 37 38 36 37 38 12 39 12 39 13 40 13 40 14 41 14 41 14 42 14 42 2 13 2 13 2 12 2 12 18 45 46 18 45 46 18 45 46 1 47 48 1 47 48 1 47 48 49 50 51 49 50 51 49 50 51 24 53 24 53 25 54 25 54 2 52 2 52 22 55 22 55 23 56 23 56 20 55 20 55 20 56 20 56 150.8116 -89.05 31.9298 -150.0008 30.102 -90.0559 89.9948 179.9824 -0.0283 178.6305 57.0457 -59.6632 -59.8978 178.5175 61.8086 57.4098 -64.1749 179.1162 -178.6432 59.8449 -57.4216 59.8683 -61.6437 -178.9102 -57.4519 -178.9638 63.7697 178.5319 56.7768 -59.5513 -59.9593 178.2856 61.9574 57.1369 -64.6182 179.0537 178.6086 -60.1573 57.5698 -59.8795 61.3547 179.0818 57.3666 178.6007 -63.6722 90.0015 -89.9979 -147.814 32.1866 -32.2693 147.7313 -60.3341 60.1853 179.9195 178.0825 -61.3981 58.3361 61.1843 -178.2964 -58.5621 179.9964 -0.103 -0.0043 179.8964 179.9992 0.1063 -0.0001 -179.893 -0.0004 -179.9703 -179.9024 0.1277 0.0092 179.9672 179.9036 -0.1384 -179.9398 0.0095 0.0298 179.9791 179.9354 -0.0139 -0.0221 -179.9714 178.2362 -60.5059 57.2386 -59.868 61.3898 179.1343 56.62 177.8778 -64.3777 -179.3498 61.1956 -58.2327 58.2599 -61.1947 179.3769 -57.1692 -176.6238 63.9478 60.1685 179.9108 -60.3477 -61.4432 58.2992 178.0407 -178.2933 -58.5509 61.1906 -179.9016 0.0925 -0.0044 179.9896 179.8926 1.6779 -0.0046 -178.2193 179.9147 -0.0751 -0.1231 179.8872 179.9672 -0.0217 0.0049 -179.984 -179.9762 -0.3637 -0.0139 179.5986 0.0042 179.9934 -179.9898 -0.0007 0.0137 -179.6105 178.3106 -1.3136 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 307 336 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= 22578 NPrTT= 113193 LenC2= 14501 LenP2D= 44120. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 5.65D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 307 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00090 0.00356 0.00367 0.00376 0.00387 0.00418 0.00438 0.00498 0.00499 0.00562 0.00873 0.01146 0.01585 0.01850 0.02053 0.02123 0.02136 0.02153 0.02156 0.02156 0.02157 0.02158 0.02159 0.02162 0.02171 0.02181 0.02203 0.02222 0.02309 0.02364 0.02604 0.03394 0.03477 0.03482 0.03528 0.03561 0.03645 0.03670 0.04122 0.04660 0.04753 0.04823 0.04852 0.04875 0.04904 0.04930 0.05477 0.05533 0.05542 0.05569 0.05612 0.05625 0.05999 0.08211 0.08329 0.08346 0.08438 0.08452 0.08467 0.09233 0.11039 0.12079 0.12199 0.12232 0.12271 0.12286 0.12307 0.12853 0.13633 0.13687 0.15576 0.15920 0.15991 0.15999 0.16000 0.16003 0.16006 0.16006 0.16011 0.16013 0.16022 0.16036 0.16065 0.16182 0.19540 0.21286 0.21874 0.21905 0.21912 0.21958 0.22002 0.22073 0.22319 0.22379 0.22806 0.22991 0.23339 0.23728 0.24098 0.24157 0.24552 0.24964 0.25586 0.28415 0.29101 0.29460 0.29523 0.29571 0.29805 0.30099 0.30370 0.30528 0.30951 0.31953 0.32998 0.33908 0.33936 0.33964 0.33971 0.33975 0.33984 0.34009 0.34025 0.34038 0.34043 0.34077 0.34105 0.34110 0.34119 0.34163 0.34177 0.34276 0.34280 0.34291 0.34295 0.34303 0.34720 0.35131 0.35182 0.35183 0.35191 0.35199 0.35212 0.35322 0.35852 0.36434 0.38321 0.42153 0.42343 0.42618 0.42954 0.45081 0.46242 0.46444 0.46515 0.46556 0.46685 0.47001 0.47703 0.50386 0.53985 0.69544 RFO step: Lambda=-1.76658838D-08. 1 2 0.00062313 0.00000019 0.00000012 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 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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0.00004 0.00005 0.00001 0.00000 0.00004 0.00003 0.00003 0.00000 0.00000 -0.00004 -0.00011 -0.00009 -0.00013 -0.00012 0.00002 -0.00002 0.00004 0.00000 0.00002 0.00001 0.00000 -0.00001 -0.00006 -0.00002 -0.00005 -0.00001 -0.00002 -0.00001 0.00001 0.00003 2.79331 2.64264 2.68324 2.48110 2.91897 2.92057 2.09869 2.09846 2.93872 2.09532 2.09544 2.92166 2.09785 2.09786 2.87297 2.09481 2.09367 2.91794 2.09628 2.09625 2.68165 2.68537 2.09095 2.09096 2.08938 2.66419 2.07389 2.65957 2.07359 2.69419 2.07226 2.68790 2.06898 2.92306 2.89034 2.09172 2.09165 2.91718 2.09608 2.09615 2.09764 2.09764 2.09010 2.08833 2.09008 2.68157 2.68869 2.77440 2.69290 2.68714 2.10147 2.65244 2.06743 2.65695 2.06714 2.07360 2.06904 2.06241 2.12169 1.97637 1.90646 1.90873 1.90697 1.90797 1.85329 1.96816 1.91679 1.91389 1.90357 1.90345 1.85445 1.97681 1.90817 1.90889 1.90587 1.90656 1.85348 1.96820 1.89122 1.89492 1.92074 1.92247 1.86295 1.97152 1.90462 1.90518 1.91184 1.91278 1.85421 2.11788 2.10841 2.05678 1.93696 1.93622 1.94732 1.87751 1.88147 1.88157 2.11939 2.07947 2.08423 2.11691 2.08114 2.08500 2.10050 2.09134 2.09040 2.10539 2.11721 2.06058 2.16422 2.05084 2.06675 1.95484 1.91859 1.91843 1.90208 1.90188 1.86575 1.96029 1.91167 1.91152 1.91032 1.90984 1.85734 1.86955 1.90966 1.91000 1.93876 1.93830 1.89726 1.93713 1.94359 1.93681 1.88225 1.87914 1.88234 2.01519 2.17240 2.09560 2.09384 2.12220 2.06714 2.13515 2.13055 2.01723 2.08976 2.06992 2.12350 2.08644 2.11070 2.08605 2.11315 2.08468 2.08536 2.11428 2.05857 2.11033 3.13896 -1.04099 1.03610 3.13910 -0.00164 -0.59377 2.60510 3.07540 -0.09129 -3.13660 1.01968 -1.01194 -1.00718 -3.13408 1.11748 1.01423 -1.11267 3.13890 3.13144 1.00191 -1.02078 1.00231 -1.12723 3.13327 -1.01897 3.13468 1.11199 3.11966 0.98901 -1.02807 -1.02917 3.12336 1.10628 0.98910 -1.14155 3.12455 -3.14010 -1.00906 1.01045 -1.00927 1.12176 3.14127 1.01083 -3.14132 -1.12181 1.65832 -1.46632 -2.51093 0.64761 -0.46159 2.69696 -1.04479 1.04146 3.13974 3.11141 -1.08552 1.01276 1.08358 -3.11335 -1.01508 -3.10564 0.05111 0.01948 -3.10694 3.12096 -0.03833 -0.00426 3.11963 -0.00529 -3.10013 3.12110 0.02626 -0.02528 3.12027 3.13405 -0.00359 -3.10778 -0.02395 -0.01291 3.07091 3.12663 0.03903 -0.01879 -3.10640 3.13987 -1.01676 1.01405 -1.02607 1.10049 3.13129 1.02300 -3.13363 -1.10283 -3.13996 1.05861 -1.05519 1.01650 -1.06812 3.10126 -1.01357 -3.09819 1.07119 1.04474 -3.14120 -1.04407 -1.08258 1.01466 3.11180 -3.11166 -1.01441 1.08272 -3.14005 0.00165 0.00072 -3.14076 3.13950 -0.00157 -0.00120 3.14091 3.11582 -0.00220 -0.02619 3.13898 3.14054 -0.00177 -0.00064 3.14023 -3.14103 0.00109 0.00015 -3.14092 0.00021 -3.14066 -3.14150 0.00082 0.00076 -3.14137 -3.14135 -0.00029 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000048 0.000005 0.002987 0.000623 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.447190e-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 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 15 15 15 15 16 16 16 17 17 18 18 18 19 19 20 20 20 21 22 22 23 23 24 25 17 19 14 21 4 5 26 27 6 28 29 7 30 31 8 32 33 9 34 35 10 11 36 37 38 12 39 13 40 14 41 14 42 16 17 43 44 18 45 46 47 48 49 50 51 22 23 21 24 25 52 24 53 25 54 55 56 1.4783 1.3984 1.4199 1.3129 1.5447 1.5455 1.1106 1.1105 1.5551 1.1088 1.1089 1.5461 1.1101 1.1101 1.5203 1.1085 1.1079 1.5441 1.1093 1.1093 1.4191 1.421 1.1065 1.1065 1.1056 1.4098 1.0974 1.4074 1.0973 1.4257 1.0966 1.4224 1.0949 1.5468 1.5295 1.1069 1.1068 1.5437 1.1092 1.1092 1.11 1.11 1.106 1.1051 1.106 1.419 1.4228 1.4681 1.425 1.4219 1.1121 1.4036 1.094 1.406 1.0939 1.0973 1.0949 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 14 4 4 4 5 5 26 3 3 3 6 6 28 3 3 3 7 7 30 4 4 4 8 8 32 5 5 5 9 9 34 6 6 10 7 7 7 36 36 37 8 8 12 8 8 13 10 10 14 11 11 14 2 2 12 16 16 16 17 17 43 15 15 15 18 18 45 1 1 1 15 15 47 16 16 16 49 49 50 1 1 22 21 21 24 2 2 20 19 19 24 19 19 25 20 20 22 20 20 23 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 19 21 5 26 27 26 27 27 6 28 29 28 29 29 7 30 31 30 31 31 8 32 33 32 33 33 9 34 35 34 35 35 10 11 11 36 37 38 37 38 38 12 39 39 13 40 40 14 41 41 14 42 42 12 13 13 17 43 44 43 44 44 18 45 46 45 46 46 15 47 48 47 48 48 49 50 51 50 51 51 22 23 23 24 25 25 20 52 52 24 53 53 25 54 54 22 55 55 23 56 56 118.1618 121.5702 113.2389 109.2315 109.362 109.2607 109.3172 106.1876 112.7636 109.8237 109.6596 109.0675 109.0601 106.2532 113.2593 109.3299 109.3723 109.1995 109.2378 106.1985 112.7694 108.3594 108.5684 110.051 110.151 106.7392 112.9588 109.1262 109.158 109.5394 109.5949 106.2399 121.346 120.802 117.8452 110.9795 110.9362 111.5726 107.5744 107.8006 107.8067 121.4304 119.146 119.4179 121.2908 119.2393 119.4623 120.3524 119.8249 119.7685 120.6309 121.3058 118.063 123.9994 117.5089 118.4131 112.0063 109.9261 109.9155 108.9789 108.9727 106.8998 112.3143 109.5294 109.5222 109.455 109.426 106.4195 107.1134 109.4098 109.4316 111.084 111.0612 108.7113 110.9902 111.3596 110.9697 107.8448 107.667 107.85 115.4617 124.4701 120.0682 119.967 121.5945 118.4385 122.3403 122.0686 115.5768 119.736 118.5971 121.6669 119.5439 120.9405 119.5155 121.0733 119.4456 119.4811 121.14 117.9532 120.9068 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 19 19 19 17 17 21 21 14 14 5 5 5 26 26 26 27 27 27 4 4 4 26 26 26 27 27 27 3 3 3 28 28 28 29 29 29 3 3 3 30 30 30 31 31 31 4 4 32 32 33 33 5 5 5 34 34 34 35 35 35 6 6 11 11 6 6 10 10 8 8 39 39 8 8 40 40 10 10 41 41 11 11 42 42 17 17 17 43 43 43 44 44 44 16 16 16 43 43 43 44 44 44 15 15 15 45 45 45 46 46 46 1 1 23 23 1 1 22 22 24 24 25 25 21 21 25 25 21 21 24 24 19 19 53 53 19 19 54 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 17 17 17 19 19 14 14 21 21 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 22 22 22 22 23 23 23 23 21 21 21 21 24 24 24 24 25 25 25 25 24 24 24 24 25 25 25 15 47 48 22 23 12 13 20 52 6 28 29 6 28 29 6 28 29 7 30 31 7 30 31 7 30 31 8 32 33 8 32 33 8 32 33 9 34 35 9 34 35 9 34 35 10 11 10 11 10 11 36 37 38 36 37 38 36 37 38 12 39 12 39 13 40 13 40 14 41 14 41 14 42 14 42 2 13 2 13 2 12 2 12 18 45 46 18 45 46 18 45 46 1 47 48 1 47 48 1 47 48 49 50 51 49 50 51 49 50 51 24 53 24 53 25 54 25 54 2 52 2 52 22 55 22 55 23 56 23 56 20 55 20 55 20 56 20 179.8374 -59.6604 59.3504 179.872 -0.0771 -34.0005 149.282 176.2049 -5.2321 -179.6981 58.441 -57.9641 -57.6919 -179.5528 64.042 58.1284 -63.7324 179.8624 179.4371 57.4244 -58.47 57.4473 -64.5655 179.5402 -58.3644 179.6228 63.7284 178.7571 56.6793 -58.8904 -58.956 178.9662 63.3965 56.6848 -65.3931 179.0372 -179.9107 -57.8132 57.898 -57.825 64.2725 179.9837 57.9214 -179.9811 -64.2699 94.9641 -84.0636 -143.916 37.0564 -26.4952 154.4772 -59.8571 59.6772 179.8992 178.2775 -62.1882 58.0338 62.0889 -178.3768 -58.1548 -177.937 2.9361 1.1185 -178.0085 178.8123 -2.1982 -0.2485 178.7409 -0.298 -177.616 178.8267 1.5086 -1.4489 178.7812 179.5638 -0.2061 -178.0718 -1.3819 -0.7522 175.9377 179.1495 2.2433 -1.0733 -177.9795 179.8844 -58.2735 58.0843 -58.8086 63.0335 179.3913 58.5926 -179.5653 -63.2075 -179.9481 60.6208 -60.5037 58.2006 -61.2305 177.645 -58.1145 -177.5455 61.3299 59.8575 -179.9787 -59.8223 -62.027 58.1368 178.2932 -178.2876 -58.1238 62.0326 -179.9126 0.0943 0.0389 -179.9542 179.8784 -0.0898 -0.0685 179.9633 178.5295 -0.1205 -1.4933 179.8568 179.9391 -0.1002 -0.0389 179.9219 -179.969 0.0616 0.0086 -179.9609 0.0153 -179.9455 -179.9918 0.0475 0.0446 -179.9869 -179.9868 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 306.2521999999998 AuxInfo=1/0/N:9,18,7,16,5,15,3,4,6,10,11,24,25,12,13,22,23,17,21,8,20,14,19,2,1/E:(10,11)(12,13)(14,15)(16,17)/CRV:10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3,20.3,21.3,22.3,23.3,24.2/rA:56ON2CCCCCC3CC3C3C3C3C3CCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s8;s10;s11;s2s12s13;;s15;s1s15;s16;s1;;s2s20;s19;s19;s20s22;s20s23;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s11;s12;s13;s15;s15;s16;s16;s17;s17;s18;s18;s18;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7740842 0.0394945 0.0386670 -9.92156 -9.91056 -9.90787 -9.90424 -9.90396 -9.90340 -9.89543 -9.89303 -9.89192 -9.88913 -9.88903 -9.88875 -9.88865 -9.88185 -9.88120 -9.87874 -9.87798 -9.87649 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-0.04861 0.19781 0.82738 0.05440 0.28507 0.65234 0.19758 0.27107 0.06812 0.06292 -0.79205 -0.36410 0.12171 0.04666 0.01673 -0.00226 0.00247 -0.00086 0.01567 0.00037 0.00277 0.00522 0.00085 0.00021 0.00235 -0.00011 -0.00167 -0.00045 0.00125 0.00034 0.00059 -0.00004 0.00139 -0.00466 -0.00080 0.01564 -0.00213 0.00016 0.00055 0.00054 0.00002 -0.00080 -0.00079 0.00230 -0.00020 -0.00097 0.00270 -0.00121 0.00147 0.00105 0.00005 0.00001 0.00005 0.00011 0.00018 -0.00010 -0.00009 0.00000 0.00011 0.00001 0.00003 0.00003 0.00005 0.00002 -0.00912 -0.01352 0.00179 0.00510 0.00034 -0.00252 0.00385 0.00008 -0.01150 0.00442 0.00003 -0.00133 0.00189 0.00110 -0.00411 0.00723 0.00343 -0.00011 0.00195 -0.00316 -0.00427 0.00257 -0.00781 0.01859 0.00320 0.00293 0.00117 -0.00010 -0.00957 0.00015 -0.01177 0.02542 -0.03017 0.08398 -0.00534 -0.04211 -0.05825 -0.06080 -0.00012 -0.00515 0.01166 -0.01335 -0.02280 0.02050 0.04429 0.00195 -0.07002 0.02502 -0.00947 0.06537 0.03661 0.00847 0.01726 -0.00845 -0.01552 -0.00537 0.00059 -0.07747 0.02965 0.00344 0.01720 -0.05259 0.02406 0.00506 -0.00082 -0.01581 0.01847 -0.00100 0.00125 0.00039 0.00829 0.00287 -0.18579 0.15712 -0.16744 -0.01013 -0.00121 0.07089 -0.26934 0.03557 0.12182 -0.00430 0.09983 0.03698 0.19420 0.21531 0.02181 0.30331 0.14063 0.22578 0.10545 0.22707 0.13694 0.36639 -0.02981 0.10901 0.02719 0.24603 0.00658 -0.03759 0.01158 -0.17891 -0.17570 0.02178 0.00509 -0.08205 0.21369 -0.10913 -0.04326 -0.02969 -0.19296 0.56642 -0.22667 -0.13839 -0.39448 -0.28405 -0.31642 -0.21627 0.11337 0.22587 0.44989 0.00245 0.71797 0.08931 0.02353 -0.04788 -0.02490 0.84584 0.27600 0.37810 0.36973 0.23367 0.17786 -0.32804 0.03969 0.18198 0.14439 0.89877 -0.46863 -0.09122 -0.12589 -0.14244 1.17119 -0.11421 0.05688 -0.24919 0.40571 0.61037 -0.59878 -0.36929 0.27520 1.45904 1.28293 0.18824 -0.36777 -0.49543 -0.81091 0.77981 -0.41713 -0.05069 0.58263 0.27631 -0.08232 0.92403 -1.02745 -0.13302 0.01961 0.41509 -0.04252 -0.03423 0.18796 0.10855 -0.28060 -0.62523 -0.33521 0.94127 -0.11645 -0.41838 0.42609 0.19311 0.69400 -0.58988 0.31512 0.09314 -0.36094 -1.56875 -0.41843 -0.23265 -0.65134 1.26507 1.55126 1.05069 0.11748 0.19118 -0.07777 -1.32981 0.43279 -0.74752 -0.53350 -0.40322 1.51680 -0.59335 -0.34839 0.40834 0.02905 -0.22796 -0.35086 0.55497 0.39506 0.00755 0.12748 -0.39261 -0.13053 0.35656 0.15076 0.11555 -0.54010 0.06992 0.20434 0.06202 -0.11792 -0.43869 -0.03089 0.33285 0.08095 -0.22347 1.51125 0.71863 -0.32218 -0.78171 -0.90098 -1.08273 -0.12619 -0.54912 -0.54055 0.79778 0.01283 0.68666 0.47874 0.33074 -0.06961 0.02958 0.36389 -0.49008 -0.26200 0.11306 -0.23180 0.05447 -0.13424 -0.56207 -2.34823 -0.15860 -0.82578 -1.89027 -0.56407 -0.82991 0.06776 -0.24797 2.78029 1.13074 -0.37867 -0.59339 -0.06598 0.00916 0.00019 0.00342 -0.13982 0.00280 -0.04885 -0.11094 -0.01367 -0.00315 -0.02452 0.00309 0.01167 0.00138 -0.00349 -0.01517 -0.00419 0.00023 -0.00325 -0.01892 -0.00267 -0.06999 0.00960 -0.00345 -0.05439 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 H 1S 2S 27 H 1S 2S 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 56 H 1S 2S 1 -1.7113 -0.7256 -0.8570 2.0468 -122.0499 -153.9946 -149.1797 -5.8518 5.3359 0.9568 19.6915 -12.2532 -7.4383 -5.8518 5.3359 0.9568 -232.0543 -2.2594 9.9122 -40.1766 84.6042 -27.2306 13.7495 13.9128 7.3820 -6.2026 -33282.7310 -1498.7530 -688.5700 21.6635 130.6369 198.4923 -10.9858 -57.3806 -1.8649 -6206.4221 -5893.1266 -363.7448 46.9306 -24.8192 56.7340 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 306.2521999999998 AuxInfo=1/0/N:9,18,7,16,5,15,3,4,6,10,11,24,25,12,13,22,23,17,21,8,20,14,19,2,1/E:(10,11)(12,13)(14,15)(16,17)/CRV:10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3,20.3,21.3,22.3,23.3,24.2/rA:56ON2CCCCCC3CC3C3C3C3C3CCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s8;s10;s11;s2s12s13;;s15;s1s15;s16;s1;;s2s20;s19;s19;s20s22;s20s23;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s11;s12;s13;s15;s15;s16;s16;s17;s17;s18;s18;s18;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9537948 0.0361479 0.0358472 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= 269 272 273 273 273 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= 22578 NPrTT= 113193 LenC2= 14103 LenP2D= 43034. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 6.41D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 266 266 266 266 266 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -1023.06486100298 -1023.24595926264 -0.181098259657 -1023.57171581069 -0.325756548055 -1023.57325321697 -0.001537406280 -1023.58743879390 -0.014185576925 -1023.58961240767 -0.002173613775 -1023.58988576947 -0.000273361799 -1023.58989330268 -0.000007533210 -1023.58969926528 0.000194037395 -1023.58970643682 -0.000007171533 -1023.58970329625 0.000003140567 -1023.58970718902 -0.000003892768 -1023.58970728489 -0.000000095872 -1023.58970728695 -0.000000002060 -1023.58970728714 -0.000000000194 -1023.58970728720 -0.000000000055 -1023.58970729 16 1.019719360556e+03 -6.091390990875e+03 2.191720507650e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 314438 IEndB= 314438 NGot= 402653184 MDV= 402453043 LenX= 402453043 LenY= 402355258 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. -6.73279527e-01 -2.85481535e-01 -3.37175599e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 1 1 1 -0.009108684 -0.032183873 0.005577093 -0.014248930 0.001843112 0.000816507 -0.005598754 -0.008974772 0.001483246 0.006740773 0.005816831 -0.001323571 0.005254540 0.009635488 -0.000797707 -0.006188567 0.002219647 0.000094975 -0.002104578 -0.005566519 0.000457662 0.022573727 0.006251577 -0.001540635 0.006702737 -0.001692812 -0.000644004 -0.003770322 -0.000354289 0.006210131 -0.004607453 -0.000818134 -0.005637871 0.003490343 0.000861319 0.015790473 0.001401687 -0.000304991 -0.016099088 0.000011829 0.004767127 -0.000119686 0.002272211 -0.002118631 0.004803900 0.000648013 -0.001580506 0.001225638 -0.020997553 0.008967282 -0.006948217 -0.004898365 0.001634249 -0.002425833 0.004765304 0.005993450 0.000838973 0.029881123 0.007415250 -0.002824440 -0.013969113 -0.008111057 0.001095279 0.001300728 -0.017949823 0.002730032 0.011884306 0.019257404 -0.000967809 -0.005316735 -0.010508863 0.001925413 -0.013547101 0.012103378 0.000557494 0.002193037 0.004246939 -0.006403985 0.003397133 0.004955877 0.005332521 -0.002489405 -0.003048657 0.005835030 -0.003801103 -0.003329369 -0.004922998 -0.002935217 -0.004998170 -0.005366375 -0.002183872 -0.004144832 0.006326408 0.003426251 0.001145783 -0.006406161 0.004206222 0.001531796 0.005668159 0.001434170 0.005068647 -0.006201534 0.001899947 0.006093368 0.005079420 -0.001413016 -0.004197081 0.005880461 -0.002068243 -0.005187658 -0.004805134 0.007979002 -0.002502786 -0.000335901 0.004830012 0.000752833 0.004590498 0.004221913 0.000380391 -0.005207455 -0.005354427 0.000339320 0.003907545 -0.005844055 0.000087419 -0.003219096 -0.003399151 -0.001854893 0.005577050 0.002440506 -0.004035671 -0.004827643 -0.000747886 0.006691285 0.004523984 0.004422991 0.004530604 -0.005474183 -0.002245326 0.008867687 0.003483765 0.006404718 0.004235356 -0.003736088 -0.004014746 -0.003599931 0.004766094 -0.006142495 0.002884673 -0.003591476 0.000656700 -0.005573290 -0.004393332 0.001098104 -0.002622958 0.000076060 -0.004906663 -0.003850206 0.000246605 -0.005876060 0.002161083 0.000026505 0.005021730 -0.004193871 -0.000387798 0.007218062 0.002564468 -0.000318900 0.032183873 0.006871164 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1023.61559888750 -1023.61562255957 -0.000023672069 -1023.61557179131 0.000050768256 -1023.61557313205 -0.000001340735 -1023.61557006036 0.000003071688 -1023.61557693943 -0.000006879070 -1023.61557712515 -0.000000185720 -1023.61557712837 -0.000000003225 -1023.61557712892 -0.000000000548 -1023.61557712901 -0.000000000089 -1023.61557713 10 1.018130891578e+03 -6.011070900761e+03 2.152556398712e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 314438 IEndB= 314438 NGot= 402653184 MDV= 402453043 LenX= 402453043 LenY= 402355258 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.794858 -13.990379 -9.969580 -9.956838 -9.937974 -9.929312 -9.912231 -9.910764 -9.909681 -9.907237 -9.905929 -9.905728 -9.902490 -9.900256 -9.899538 -9.898585 -9.896692 -9.895170 -9.892246 -9.887938 -9.887208 -9.885676 -9.885107 -9.883572 -9.877057 -0.970860 -0.847015 -0.780652 -0.765461 -0.732108 -0.724234 -0.703397 -0.689676 -0.682856 -0.668996 -0.666774 -0.653137 -0.624781 -0.592156 -0.578793 -0.564377 -0.548938 -0.543025 -0.527877 -0.525439 -0.513617 -0.509060 -0.498550 -0.479125 -0.460907 -0.442501 -0.436670 -0.424376 -0.415801 -0.406965 -0.403229 -0.397553 -0.396546 -0.384390 -0.380658 -0.378726 -0.375271 -0.373718 -0.365197 -0.359110 -0.353869 -0.352360 -0.343749 -0.342126 -0.335876 -0.327700 -0.321240 -0.318628 -0.312454 -0.306236 -0.304538 -0.301064 -0.298388 -0.293173 -0.291233 -0.288329 -0.279890 -0.278488 -0.277137 -0.270604 -0.269348 -0.260419 -0.231711 -0.223423 -0.219106 -0.195155 -0.177309 -0.081294 -0.039954 -0.030608 -0.015887 0.018485 0.046965 0.078513 0.081021 0.087270 0.089164 0.093775 0.099758 0.102395 0.107571 0.111011 0.113884 0.117058 0.124034 0.130140 0.139731 0.140643 0.140961 0.144557 0.147607 0.148696 0.155841 0.156800 0.160040 0.163387 0.165393 0.166743 0.171079 0.172425 0.173870 0.177789 0.178787 0.180574 0.181542 0.183930 0.189010 0.191670 0.196725 0.198368 0.201213 0.218805 0.222056 0.224478 0.230562 0.231759 0.232631 0.235826 0.240114 0.245587 0.247499 0.252850 0.257651 0.270924 0.272678 0.278161 0.279912 0.280543 0.287354 0.288135 0.297148 0.298504 0.300975 0.307292 0.310329 0.310858 0.314013 0.322875 0.326998 0.327751 0.333965 0.335514 0.340051 0.342589 0.344281 0.349221 0.357690 0.360232 0.362939 0.366343 0.372320 0.378855 0.381816 0.386919 0.388444 0.393034 0.394990 0.397843 0.403638 0.409198 0.411536 0.413887 0.420205 0.429665 0.433894 0.436947 0.440457 0.442084 0.448030 0.452748 0.463029 0.464643 0.470944 0.473008 0.475927 0.484023 0.494330 0.507608 0.511616 0.519937 0.520524 0.539432 0.542277 0.556337 0.562487 0.582070 0.588544 0.611743 0.622315 0.631167 0.636563 0.644245 0.649267 0.672459 0.675005 0.683977 0.693413 0.704993 0.714628 0.738597 0.760483 0.781018 0.812228 0.828943 0.832678 0.851495 0.856151 0.880617 0.898312 0.902026 0.905360 0.921884 0.941296 0.950071 0.951667 0.956362 0.966712 0.967648 0.978221 0.990201 0.993096 0.998865 1.010056 1.015678 1.016442 1.033827 1.046760 1.050497 1.055805 1.075035 1.082443 1.086391 1.087487 1.090759 1.093825 1.106927 1.114015 1.121971 1.127404 1.145425 1.150805 1.161920 1.172096 1.177325 1.185121 1.195039 1.201797 1.207966 1.242517 1.264879 1.273263 1.286418 1.291648 1.364119 1.377009 1.402120 1.421729 1.463282 1.480739 1.516570 1.541687 1.796768 22.293402 22.362537 22.483922 22.504662 22.515404 22.553436 22.568423 22.573459 22.584465 22.589719 22.590703 22.628096 22.634287 22.651214 22.661114 22.671487 22.680143 22.688224 22.693817 22.718460 22.728292 22.781041 22.792428 31.572956 41.561113 29.115951 22.045520 15.956902 15.958764 15.954395 15.955925 15.954859 15.953992 15.954348 15.954212 15.954268 15.955510 15.959162 15.957050 15.954522 15.954754 15.954671 15.954427 15.956871 15.957708 15.958129 15.958965 15.958165 15.958272 15.957741 2.531114 1.899182 1.530297 1.526381 1.425530 1.353831 1.494265 1.538576 1.601081 1.571829 1.554258 1.566088 1.558144 1.581599 1.523585 1.497585 1.525480 1.463321 1.294337 1.480851 1.379718 1.189998 1.305347 1.508744 1.290329 0.944455 1.351952 1.004969 1.228294 1.191778 1.384056 1.183258 1.036651 1.123279 1.207118 1.243955 1.199444 1.055038 1.188208 1.249642 1.260508 1.074508 1.084019 1.200804 1.218999 1.272817 1.490616 1.218160 1.418633 1.184999 1.313624 1.199265 1.317698 1.217937 1.260780 1.079637 1.960916 1.197028 1.112549 1.030342 1.414271 1.503369 1.143667 1.455663 1.176680 1.760556 1.558752 1.605093 1.385816 1.367493 1.609160 1.716922 2.006595 1.045733 1.107608 1.032485 0.994052 1.062382 1.093807 1.473805 1.198470 1.543852 1.181422 1.295375 1.119886 1.269682 1.101983 1.299564 1.215728 1.304137 1.339697 1.103973 1.004950 1.208522 1.243383 1.261248 1.210976 1.482559 1.269185 0.827558 1.262543 1.738224 1.272707 1.321881 1.233428 0.962728 1.173097 1.069530 1.153189 1.030676 1.130252 1.517782 1.221057 1.379942 1.382898 1.648045 1.533601 1.478608 1.337425 1.529743 1.421372 1.325636 1.265346 1.495635 1.607871 1.398372 1.382360 1.259325 1.195191 1.369745 1.295802 1.417121 1.302567 1.340785 1.259305 1.195332 1.393172 1.488236 1.714909 1.452555 1.532443 1.621234 1.493778 1.613891 1.731366 1.447481 1.619805 1.502806 1.891552 1.768435 1.645191 1.573586 1.595778 1.950191 1.772823 2.129812 1.736368 1.748788 1.835022 1.870179 1.529421 1.753260 2.138377 1.788074 2.491108 2.039128 2.117641 2.201507 1.838141 2.049326 1.932183 2.169477 2.070572 1.792856 2.073428 1.878323 2.545185 1.876349 2.213458 2.086758 2.148655 1.724796 2.226281 2.315280 1.905401 2.201558 2.367410 2.245213 3.033080 2.603906 2.607128 2.391182 2.257743 1.921336 2.389302 2.252519 2.252202 1.790090 2.017631 2.077563 2.349188 2.240641 2.403425 2.763902 2.726632 3.023269 2.885404 2.511932 2.746684 2.942413 3.045064 2.845897 2.822865 2.947116 3.024211 2.930807 2.928673 3.003502 3.053415 2.985756 2.673004 3.019670 2.836530 3.047735 2.449261 2.941054 3.038656 2.890626 3.044963 2.582180 2.535794 2.780644 2.689721 2.658935 2.966753 2.682940 2.602529 2.835393 2.604284 2.595056 2.723901 2.558818 2.630659 2.549205 2.607079 2.732670 2.643665 2.649318 2.640074 2.793299 2.703888 2.662013 2.705468 2.775473 2.772136 2.765271 2.785689 2.850437 2.997203 3.016365 3.837228 5.357695 57.409633 57.409131 57.411414 57.416912 57.410787 57.413343 57.405960 57.407609 57.407997 57.411411 57.400436 57.403574 57.389092 57.394498 57.374247 57.383851 57.388723 57.371521 57.384947 57.397896 57.399124 57.381625 57.382557 80.067309 105.841885 1.018130891578D+03 PT11669.100S 2017-07-17T22:38:42.000+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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|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|56 H 1S|2S 1.13219 0.85948 0.93692 0.88683 1.00800 1.21809 1.25420 0.16460 0.35796 0.41871 1.15965 0.83040 0.87257 0.79906 1.00059 1.08448 0.86569 0.02706 0.18367 0.27173 1.17426 0.81420 0.72537 0.60196 0.87299 0.88154 0.92001 0.06888 0.10623 0.20634 1.17428 0.81417 0.72766 0.60068 0.87315 0.87213 0.92456 0.08208 0.09769 0.23012 1.17427 0.81421 0.72633 0.59681 0.87274 0.87939 0.92047 0.06284 0.11500 0.20492 1.17422 0.81412 0.72259 0.67713 0.87670 0.88549 0.93382 0.09679 0.13698 0.26987 1.17426 0.81426 0.72636 0.58718 0.87149 0.88076 0.92276 0.09056 0.09519 0.20632 1.17435 0.81392 0.75508 0.37377 0.91309 0.77304 0.92183 -0.16583 0.19281 -0.27650 1.17422 0.81433 0.72679 0.66845 0.91624 0.88412 0.92218 0.21483 0.14908 0.23278 1.17435 0.81400 0.75120 0.53474 0.93005 0.76901 0.93611 0.11553 0.25330 0.14520 1.17435 0.81400 0.75116 0.53483 0.92833 0.76914 0.93766 0.09103 0.25326 0.17010 1.17432 0.81402 0.74915 0.52843 0.92811 0.78492 0.92982 0.07623 0.25384 0.16873 1.17432 0.81402 0.74917 0.52783 0.93265 0.78493 0.92530 0.09993 0.25566 0.14361 1.17431 0.81392 0.76534 0.36056 0.85254 0.81072 0.95214 -0.11865 0.19843 -0.12453 1.17425 0.81417 0.72705 0.60152 0.87075 0.89222 0.92116 0.06721 0.13633 0.18063 1.17424 0.81430 0.72561 0.58774 0.87720 0.89047 0.91230 0.07176 0.14019 0.15628 1.17434 0.81413 0.74657 0.61022 0.85687 0.84174 0.91899 0.06719 0.11384 0.16881 1.17421 0.81434 0.72677 0.67169 0.88950 0.91306 0.92160 0.15789 0.20334 0.21903 1.17439 0.81396 0.78059 0.25432 0.78979 0.96942 0.80830 -0.04744 -0.08466 0.18485 1.17429 0.81393 0.75533 0.40341 0.91095 0.93049 0.80189 -0.14979 -0.33208 0.21197 1.17448 0.81392 0.77252 0.55458 0.93658 0.90771 0.72519 0.09433 0.22678 0.21468 1.17430 0.81407 0.74769 0.53963 0.92351 0.93725 0.79082 0.04449 0.17694 0.24382 1.17428 0.81405 0.74771 0.52545 0.94238 0.92309 0.79552 0.04961 0.11442 0.27763 1.17436 0.81402 0.75401 0.53619 0.93530 0.94050 0.75384 0.12253 0.09390 0.24708 1.17435 0.81391 0.75222 0.57544 0.92675 0.96207 0.73751 0.07460 0.17088 0.21151 0.51936 0.28155 0.51930 0.28397 0.51877 0.26690 0.51874 0.26539 0.51904 0.28425 0.51893 0.28656 0.51840 0.27138 0.51839 0.27046 0.51965 0.27892 0.51966 0.27953 0.51575 0.27255 0.51574 0.27254 0.51640 0.26650 0.52111 0.23889 0.52111 0.23889 0.51834 0.23404 0.51841 0.23446 0.51609 0.26894 0.51564 0.27485 0.51882 0.28157 0.51884 0.28403 0.52170 0.26991 0.51856 0.27333 0.51503 0.27082 0.51569 0.26400 0.51517 0.27033 0.51509 0.25650 0.51562 0.22911 0.52008 0.22374 0.51920 0.24054 0.51491 0.20652 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 N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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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 1.13234 0.85934 0.94523 0.90793 0.99938 1.21633 1.21256 0.20565 0.39401 0.38589 1.15968 0.83037 0.87613 0.75947 0.96479 0.96448 1.00882 0.03216 0.23360 0.25065 1.17431 0.81423 0.72404 0.61752 0.86196 0.87871 0.91136 0.06223 0.12274 0.18548 1.17433 0.81420 0.72609 0.61708 0.86015 0.86843 0.91680 0.07305 0.11712 0.21772 1.17432 0.81423 0.72484 0.61306 0.86194 0.87552 0.91189 0.05648 0.12816 0.19586 1.17426 0.81415 0.72074 0.69313 0.86391 0.88237 0.92710 0.08781 0.15194 0.25960 1.17431 0.81428 0.72472 0.60620 0.85857 0.87658 0.91339 0.08166 0.11439 0.19110 1.17442 0.81395 0.75592 0.40645 0.90220 0.76395 0.90677 -0.14980 0.17465 -0.26142 1.17426 0.81436 0.72498 0.68416 0.90560 0.87989 0.91318 0.20807 0.16338 0.22783 1.17439 0.81401 0.75001 0.56358 0.91576 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H H H H H H H H H H H H H H H H H -0.258636 -0.080174 -0.352577 -0.384967 -0.356284 -0.575020 -0.355203 0.512906 -0.695718 -0.426575 -0.393263 -0.351406 -0.382286 0.234989 -0.381688 -0.342751 -0.295595 -0.685866 0.349962 0.447047 -0.393864 -0.387813 -0.337737 -0.357356 -0.389526 0.187611 0.189418 0.208871 0.209002 0.189304 0.189889 0.205014 0.206497 0.194850 0.194926 0.210039 0.210080 0.215193 0.230033 0.231324 0.235392 0.247688 0.211553 0.211475 0.194417 0.194227 0.206331 0.205962 0.212741 0.218604 0.212733 0.213276 0.251705 0.248555 0.228683 0.274007 0.00000 -6.02469180e-01 -1.63468614e-02 -6.13838130e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5313 -0.0415 -0.1560 1.5398 -115.1264 -155.4620 -145.3406 -4.0119 8.5835 -5.3017 23.5166 -16.8190 -6.6976 -4.0119 8.5835 -5.3017 -247.1318 34.2950 26.0012 -25.3304 77.8858 -56.0902 -3.3875 13.0795 11.2665 2.0192 -35820.1070 -1080.9874 -796.4251 90.2021 389.7342 239.5579 32.4111 -132.6468 40.5640 -6650.5626 -6395.6813 -295.8308 -41.9456 -59.6900 106.1776 0 -1023.6155771 8.064E-9 1.168E-5 17.4840066,-12.5045006,-4.979506,-2.9827525,6.3816427,-3.9416835 C01 [X(C23H31N1O1)] -0.6024692 -0.0163469 -0.0613838 @ -0.000032305 0.000025258 -0.000040488 -0.000043463 0.000003930 -0.000009180 -0.000002398 -0.000012961 -0.000003675 0.000006990 0.000005708 0.000000707 0.000003496 0.000015205 0.000006329 -0.000002159 -0.000004399 0.000005231 -0.000003784 -0.000009794 -0.000003467 0.000008277 0.000005415 -0.000017364 0.000000171 0.000006252 0.000006809 -0.000015056 0.000004973 0.000003252 0.000003799 -0.000002940 0.000004701 -0.000013999 0.000004611 -0.000010965 -0.000006594 -0.000007307 -0.000009182 0.000036738 -0.000003893 0.000029141 -0.000012622 0.000007630 -0.000008999 0.000010847 -0.000013543 0.000007678 0.000027411 -0.000043391 0.000052619 -0.000001595 0.000000539 -0.000003187 0.000003115 -0.000012397 0.000017921 0.000010663 -0.000013129 0.000008393 0.000031879 0.000007207 0.000000947 -0.000008459 0.000000728 -0.000000035 0.000039112 0.000019004 -0.000014786 -0.000000265 0.000010149 -0.000003217 -0.000040284 0.000010342 -0.000017064 0.000002927 0.000003388 -0.000000543 -0.000000498 0.000004532 0.000001176 -0.000002268 -0.000000329 0.000002121 -0.000000898 -0.000001458 -0.000000759 -0.000001586 -0.000005009 -0.000000061 -0.000001343 -0.000001881 0.000004016 0.000001123 0.000001309 -0.000003356 -0.000002759 0.000002242 -0.000000522 0.000001641 0.000002841 0.000001413 0.000001923 0.000002678 0.000002444 -0.000000029 -0.000001467 0.000004811 -0.000000598 -0.000003980 0.000001582 0.000001277 -0.000000562 0.000002428 0.000002167 0.000001836 0.000001356 -0.000000874 -0.000001341 -0.000003401 0.000003320 -0.000004013 0.000002986 -0.000003461 -0.000003279 -0.000001412 -0.000005033 0.000001055 0.000000835 0.000004740 -0.000004325 0.000002699 0.000000626 0.000004543 -0.000004912 -0.000000289 -0.000003378 -0.000002671 -0.000000428 0.000009515 -0.000005647 -0.000001899 0.000004213 -0.000012228 0.000000375 0.000000100 0.000000339 -0.000000149 -0.000001528 -0.000003360 -0.000001552 -0.000003115 0.000000305 -0.000003045 0.000000968 -0.000000154 -0.000001024 0.000001952 0.000000751 -0.000007390 -0.000007088 0.000001877 0.000003842 0.000001998 0.000002788 0.000011652 -0.000003617 0.000002977 306.2521999999998 AuxInfo=1/0/N:9,18,7,16,5,15,3,4,6,10,11,24,25,12,13,22,23,17,21,8,20,14,19,2,1/E:(10,11)(12,13)(14,15)(16,17)/CRV:10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3,20.3,21.3,22.3,23.3,24.2/rA:56ON2CCCCCC3CC3C3C3C3C3CCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s8;s10;s11;s2s12s13;;s15;s1s15;s16;s1;;s2s20;s19;s19;s20s22;s20s23;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s11;s12;s13;s15;s15;s16;s16;s17;s17;s18;s18;s18;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2066 CBGUSER 000142372 EM64L-G09RevD.01 17-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 162 C1[X(C23H31NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 306.2521999999998 0 1 AuxInfo=1/0/N:9,18,7,16,5,15,3,4,6,10,11,24,25,12,13,22,23,17,21,8,20,14,19,2,1/E:(10,11)(12,13)(14,15)(16,17)/CRV:10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3,20.3,21.3,22.3,23.3,24.2/rA:56ON2CCCCCC3CC3C3C3C3C3CCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s8;s10;s11;s2s12s13;;s15;s1s15;s16;s1;;s2s20;s19;s19;s20s22;s20s23;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s11;s12;s13;s15;s15;s16;s16;s17;s17;s18;s18;s18;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5206.inp" -scrdir="/scratch/" chk=000142372-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 000142372 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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| 0.000118 0.000035 0.091386 0.023034 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.139021e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1816.7680397562 312 724 312 92 92 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F C23H31NO 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 0 306.2521999999998 AuxInfo=1/0/N:9,18,7,16,5,15,3,4,6,10,11,24,25,12,13,22,23,17,21,8,20,14,19,2,1/E:(10,11)(12,13)(14,15)(16,17)/CRV:10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3,20.3,21.3,22.3,23.3,24.2/rA:56ON2CCCCCC3CC3C3C3C3C3CCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s8;s10;s11;s2s12s13;;s15;s1s15;s16;s1;;s2s20;s19;s19;s20s22;s20s23;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s11;s12;s13;s15;s15;s16;s16;s17;s17;s18;s18;s18;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9537948 0.0361479 0.0358472 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 22578 NPrTT= 113193 LenC2= 14103 LenP2D= 43034. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 6.41D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 266 266 266 266 266 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -1023.13251330444 -1023.31264010848 -0.180126804048 -1023.58425963551 -0.271619527030 -1023.58538547391 -0.001125838396 -1023.61260448063 -0.027219006718 -1023.61510711124 -0.002502630615 -1023.61542902057 -0.000321909324 -1023.61544299439 -0.000013973825 -1023.61551376120 -0.000070766804 -1023.61551898470 -0.000005223503 -1023.61551699171 0.000001992992 -1023.61551963702 -0.000002645317 -1023.61551970710 -0.000000070074 -1023.61551970861 -0.000000001515 -1023.61551970875 -0.000000000134 -1023.61551970877 -0.000000000022 -1023.61551971 16 1.018131156718e+03 -6.011071348440e+03 2.152556632257e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 314962 IEndB= 314962 NGot= 402653184 MDV= 402452519 LenX= 402452519 LenY= 402354734 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= 402652308 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= 510000000 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= 2.02D-14 1.00D-09 XBig12= 1.31D+03 2.86D+01. AX will form 168 AO Fock derivatives at one time. 168 vectors produced by pass 1 Test12= 2.02D-14 1.00D-09 XBig12= 2.97D+02 2.49D+00. 168 vectors produced by pass 2 Test12= 2.02D-14 1.00D-09 XBig12= 8.38D-01 9.46D-02. 167 vectors produced by pass 3 Test12= 2.02D-14 1.00D-09 XBig12= 2.83D-04 1.86D-03. 83 vectors produced by pass 4 Test12= 2.02D-14 1.00D-09 XBig12= 2.38D-08 1.03D-05. 5 vectors produced by pass 5 Test12= 2.02D-14 1.00D-09 XBig12= 2.62D-12 1.54D-07. 2 vectors produced by pass 6 Test12= 2.02D-14 1.00D-09 XBig12= 1.55D-15 2.59D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 761 with 171 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 318.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 558.866 32.114 215.311 -15.474 25.588 181.670 818.933 95.514 422.149 -31.616 85.246 328.809 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6365.600S 2017-07-17T23:05:26.000+02:00 -18.79485 -13.99038 -9.96958 -9.95684 -9.93797 -9.92931 -9.91223 -9.91076 -9.90968 -9.90723 -9.90592 -9.90572 -9.90249 -9.90025 -9.89954 -9.89858 -9.89669 -9.89517 -9.89224 -9.88794 -9.88721 -9.88568 -9.88511 -9.88357 -9.87706 -0.97086 -0.84701 -0.78065 -0.76545 -0.73211 -0.72423 -0.70340 -0.68967 -0.68286 -0.66900 -0.66677 -0.65314 -0.62478 -0.59215 -0.57879 -0.56438 -0.54894 -0.54302 -0.52788 -0.52544 -0.51362 -0.50906 -0.49855 -0.47912 -0.46090 -0.44250 -0.43667 -0.42437 -0.41580 -0.40696 -0.40323 -0.39755 -0.39654 -0.38439 -0.38066 -0.37873 -0.37527 -0.37372 -0.36520 -0.35911 -0.35387 -0.35236 -0.34375 -0.34212 -0.33588 -0.32770 -0.32124 -0.31863 -0.31245 -0.30624 -0.30454 -0.30106 -0.29839 -0.29317 -0.29123 -0.28833 -0.27989 -0.27849 -0.27714 -0.27061 -0.26935 -0.26042 -0.23171 -0.22342 -0.21911 -0.19515 -0.17731 -0.08129 -0.03995 -0.03060 -0.01589 0.01849 0.04697 0.07851 0.08102 0.08727 0.08917 0.09378 0.09977 0.10240 0.10757 0.11102 0.11388 0.11706 0.12404 0.13014 0.13973 0.14065 0.14096 0.14456 0.14761 0.14869 0.15584 0.15680 0.16004 0.16339 0.16539 0.16675 0.17109 0.17242 0.17387 0.17779 0.17879 0.18058 0.18154 0.18393 0.18901 0.19167 0.19672 0.19836 0.20122 0.21881 0.22205 0.22448 0.23057 0.23176 0.23264 0.23583 0.24012 0.24559 0.24750 0.25285 0.25765 0.27095 0.27269 0.27817 0.27992 0.28055 0.28736 0.28813 0.29716 0.29852 0.30098 0.30729 0.31032 0.31086 0.31402 0.32287 0.32700 0.32776 0.33399 0.33552 0.34005 0.34260 0.34427 0.34921 0.35771 0.36025 0.36294 0.36634 0.37231 0.37886 0.38182 0.38692 0.38847 0.39307 0.39500 0.39789 0.40364 0.40921 0.41151 0.41392 0.42021 0.42967 0.43391 0.43695 0.44046 0.44209 0.44804 0.45277 0.46303 0.46464 0.47094 0.47300 0.47594 0.48401 0.49433 0.50759 0.51161 0.51993 0.52052 0.53947 0.54229 0.55635 0.56249 0.58208 0.58856 0.61175 0.62231 0.63118 0.63657 0.64421 0.64921 0.67247 0.67500 0.68397 0.69341 0.70497 0.71461 0.73857 0.76046 0.78109 0.81222 0.82895 0.83268 0.85150 0.85615 0.88063 0.89831 0.90203 0.90536 0.92190 0.94129 0.95007 0.95167 0.95637 0.96673 0.96766 0.97822 0.99021 0.99309 0.99888 1.01005 1.01567 1.01645 1.03385 1.04672 1.05050 1.05571 1.07504 1.08245 1.08641 1.08750 1.09076 1.09386 1.10692 1.11402 1.12200 1.12741 1.14543 1.15084 1.16192 1.17210 1.17732 1.18510 1.19503 1.20180 1.20796 1.24252 1.26489 1.27330 1.28642 1.29167 1.36414 1.37701 1.40214 1.42172 1.46329 1.48071 1.51656 1.54171 1.79676 22.29341 22.36254 22.48392 22.50466 22.51541 22.55344 22.56842 22.57346 22.58446 22.58972 22.59070 22.62810 22.63429 22.65122 22.66111 22.67149 22.68015 22.68822 22.69382 22.71846 22.72829 22.78105 22.79243 31.57296 41.56112 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 N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.258632 -0.080201 -0.352585 -0.385026 -0.356288 -0.574929 -0.355218 0.513036 -0.695685 -0.426524 -0.393374 -0.351431 -0.382305 0.235042 -0.381677 -0.342727 -0.295582 -0.685859 0.350017 0.447139 -0.393832 -0.387941 -0.337747 -0.357340 -0.389666 0.187617 0.189422 0.208869 0.209019 0.189306 0.189893 0.204991 0.206475 0.194857 0.194931 0.210031 0.210070 0.215181 0.230005 0.231313 0.235379 0.247672 0.211541 0.211474 0.194412 0.194210 0.206362 0.205954 0.212733 0.218600 0.212735 0.213251 0.251724 0.248576 0.228680 0.274056 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 O N C C C C C C C C C C C C C C C C C C C C C C C -0.258632 -0.080201 0.024454 0.032861 0.022912 -0.163463 0.034570 0.513036 -0.060403 -0.196519 -0.162062 -0.116052 -0.134633 0.235042 0.041339 0.045895 0.116733 -0.041791 0.350017 0.447139 -0.180582 -0.136217 -0.089171 -0.128660 -0.115611 0.00000 6.02515420e-01 -2.93225019e-03 -6.14723435e-02 5.58865863e+02 3.21143194e+01 2.15311008e+02 -1.54736832e+01 2.55881354e+01 1.81669631e+02 -12.5166 -0.0019 -0.0006 0.0011 1.2954 2.9549 8.1076 13.1446 22.8200 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 7.5616 13.0856 22.8145 31.3502 38.0011 41.1371 50.3594 63.8433 68.3492 73.7913 90.5335 106.7396 118.8564 129.8788 135.0467 147.9551 151.1820 176.8756 214.4371 221.0057 225.4710 234.0716 238.9206 252.3517 309.4001 331.0625 346.1593 372.5970 389.2909 410.6392 418.8828 427.1196 439.6090 472.7445 485.3473 525.0817 534.3733 556.3007 613.4209 628.7463 637.2714 722.0687 727.2100 738.5884 738.8212 743.9237 761.5820 788.6775 792.7415 809.4742 823.6420 827.4336 831.2727 838.6849 845.7923 869.5080 875.1265 888.6713 903.8181 939.2198 946.9308 951.6822 963.8394 969.3746 975.9909 978.9851 987.4046 999.6720 1004.0613 1010.2979 1014.0549 1041.5739 1062.8900 1071.1300 1077.6029 1084.5226 1112.5412 1114.1332 1123.8636 1124.4324 1146.0155 1161.2746 1172.6509 1191.2446 1194.8028 1213.9939 1217.0643 1225.0851 1228.1440 1240.9978 1254.8203 1274.7837 1276.6573 1280.9358 1282.1711 1285.0076 1287.3643 1292.6455 1300.3619 1306.9302 1323.6941 1345.5085 1346.4610 1347.7097 1354.0820 1369.6044 1378.2595 1388.6078 1391.8200 1394.2912 1414.7516 1429.3308 1462.7271 1463.4564 1468.9714 1470.0020 1473.4272 1476.0687 1476.6548 1477.8323 1481.4083 1484.3822 1488.8508 1489.9433 1492.6118 1505.9620 1562.6447 1567.8537 1588.4140 1620.8337 1625.3432 2937.8371 2949.4786 2949.7947 2955.3548 2966.3934 2967.1232 2968.3160 2971.5086 2976.7043 2976.7450 2986.6479 2995.3256 3001.0543 3007.4330 3011.7303 3014.9908 3029.9676 3047.2457 3060.1423 3068.1221 3070.4039 3075.4549 3077.0731 3111.6483 3118.7292 3122.4647 3137.2687 3148.6446 3159.1064 3166.4127 3169.8847 3.7265 4.4353 3.3178 2.9684 2.6217 2.6056 4.2084 3.0634 1.7459 3.6460 3.6952 3.5693 1.8522 3.8477 2.2319 2.0766 4.3544 4.9976 3.7862 3.3972 1.1446 1.1309 4.7974 3.7004 3.4083 4.1111 3.2569 3.8965 3.1861 2.9249 3.0014 3.5075 4.0388 4.4649 4.1839 2.8957 3.6313 2.9976 4.9192 7.0237 6.7737 1.0656 3.5959 1.1019 3.6582 1.0764 4.8727 1.2787 3.8182 1.1599 1.7170 1.2669 2.9088 1.5847 1.7759 3.6048 1.2557 1.8955 1.8014 1.1508 1.3745 1.3760 6.8670 1.3671 1.2455 1.3704 1.5086 2.6277 2.9875 3.7574 3.2960 3.4288 2.7415 1.3315 2.2605 2.1779 1.4096 2.4063 1.2624 2.4085 1.4519 1.7535 1.2418 1.6624 1.6290 1.3704 2.1807 2.8924 1.3837 1.3580 2.0924 1.3078 1.1593 1.1762 1.3493 1.0658 1.0940 1.1179 1.3652 1.3662 1.4123 1.9095 1.5373 1.6818 1.6537 4.1114 1.5121 1.2171 1.5224 1.7302 3.4197 4.1914 1.0740 1.0750 1.0801 1.0869 1.0783 1.0775 1.0447 1.0425 1.1198 1.0845 1.1035 1.5358 1.4690 2.5513 7.0903 7.4242 5.9762 6.4102 6.6567 1.0855 1.0552 1.0590 1.0589 1.0588 1.0590 1.0591 1.0367 1.0439 1.0512 1.0976 1.0593 1.1003 1.1040 1.1030 1.1020 1.1044 1.1047 1.1044 1.1007 1.0993 1.1015 1.0995 1.0872 1.0889 1.0895 1.0959 1.0876 1.0953 1.0948 1.0960 0.0001 0.0004 0.0010 0.0017 0.0022 0.0026 0.0063 0.0074 0.0048 0.0117 0.0178 0.0240 0.0154 0.0382 0.0240 0.0268 0.0586 0.0921 0.1026 0.0978 0.0343 0.0365 0.1613 0.1388 0.1922 0.2655 0.2299 0.3187 0.2845 0.2906 0.3103 0.3770 0.4599 0.5879 0.5807 0.4704 0.6109 0.5466 1.0906 1.6359 1.6208 0.3273 1.1204 0.3541 1.1765 0.3510 1.6651 0.4686 1.4137 0.4478 0.6863 0.5111 1.1843 0.6567 0.7485 1.6057 0.5666 0.8820 0.8670 0.5981 0.7262 0.7343 3.7586 0.7569 0.6990 0.7738 0.8666 1.5472 1.7745 2.2596 1.9969 2.1917 1.8248 0.9001 1.5466 1.5093 1.0280 1.7598 0.9394 1.7942 1.1235 1.3932 1.0061 1.3899 1.3702 1.1900 1.9032 2.5577 1.2297 1.2322 1.9411 1.2522 1.1133 1.1371 1.3069 1.0369 1.0682 1.1005 1.3601 1.3749 1.4580 2.0368 1.6421 1.7998 1.7865 4.5439 1.6924 1.3827 1.7375 1.9818 4.0327 5.0452 1.3539 1.3565 1.3732 1.3838 1.3792 1.3831 1.3422 1.3414 1.4479 1.4079 1.4412 2.0088 1.9282 3.4091 10.2008 10.7526 8.8839 9.9219 10.3609 5.5201 5.4086 5.4292 5.4489 5.4894 5.4933 5.4978 5.3932 5.4496 5.4882 5.7683 5.5996 5.8389 5.8831 5.8944 5.9020 5.9737 6.0439 6.0935 6.1048 6.1059 6.1381 6.1336 6.2023 6.2399 6.2585 6.3554 6.3526 6.4404 6.4672 6.4884 0.0603 0.2612 0.3123 0.1332 0.4492 0.0923 0.0229 0.1428 0.3358 0.0857 0.0469 0.3354 0.3490 1.7079 0.0914 4.9706 0.5385 1.5201 3.0382 1.6611 0.0760 0.0476 1.0879 0.8600 3.5906 9.5287 1.1202 1.4326 0.1079 2.7983 1.5534 1.2198 1.8964 8.0391 1.9772 3.9782 27.0770 43.8948 23.2089 1.2470 0.1517 11.2077 2.0937 0.0057 2.7922 11.1275 4.6147 2.3774 5.8094 1.0971 19.8840 7.6328 0.7623 31.0118 56.7774 30.2328 1.4701 6.1765 25.3883 0.4434 1.3891 6.3573 104.9054 0.7194 0.8537 2.7900 15.5842 4.0951 3.7859 0.6999 1.8376 30.2370 1.7159 2.4384 1.3027 11.0954 11.3726 33.5292 11.4016 15.3168 1.6988 185.1877 82.9499 0.7467 3.6257 0.0361 3.6394 358.1564 4.1545 0.2599 79.4248 9.0824 0.3836 0.4203 0.5071 0.0942 0.3429 0.2182 7.1504 14.9249 1.3161 21.8408 3.7492 14.8263 1.4232 1.1344 19.7999 11.0029 32.7090 21.1785 2.8600 0.8607 0.0613 0.1204 1.5119 10.2084 4.7529 1.4363 11.4689 13.1649 42.7607 2.6935 23.5973 5.3618 56.6922 190.9641 36.4343 20.0838 209.1788 172.8438 11.1313 61.9740 30.2577 6.1606 10.0424 32.1515 34.3998 27.3906 39.7282 117.0643 55.0026 0.8470 37.8025 1.0273 27.9043 0.5358 1.6335 17.3634 95.6380 18.0924 96.0817 60.1005 101.9081 50.0762 19.8436 33.8312 12.8855 18.5083 6.3376 8.2723 11.4195 16.8588 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 1 1 1 -0.01 0.03 -0.05 0.00 -0.03 -0.04 0.00 -0.02 0.01 0.00 -0.01 0.02 0.00 0.05 0.10 0.01 -0.06 -0.04 0.00 0.03 0.08 0.00 -0.05 -0.04 -0.01 0.12 0.18 -0.01 0.00 -0.08 0.02 -0.10 -0.01 -0.01 0.01 -0.08 0.02 -0.09 -0.01 0.00 -0.03 -0.05 0.00 0.02 0.06 0.03 0.00 0.16 0.01 0.01 0.04 0.02 0.00 0.19 -0.01 0.02 -0.06 -0.01 0.01 -0.08 -0.01 0.00 -0.09 -0.03 0.04 -0.13 0.00 0.00 0.00 -0.03 0.03 -0.14 0.00 -0.01 -0.02 0.00 0.00 -0.07 0.01 -0.11 0.02 0.00 -0.03 0.08 0.00 0.06 0.01 0.00 0.15 0.09 -0.01 0.03 0.19 0.00 -0.05 -0.10 0.01 -0.12 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