Gaussian 09 GINC-KIMIK2064 CBGUSER 000145224 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 254.22069999999985 0 1 AuxInfo=1/0/N:16,14,12,10,8,6,4,2,3,5,7,9,11,13,17,18,19,20,15,21,1/E:(15,16)(17,18)/CRV:15.3,16.3,17.3,18.3,19.3,20.3/rA:56NCCCCCCCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s15;s17;s18;s1s19s20;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s16;s17;s18;s19;s20;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6894.inp" -scrdir="/scratch/" chk=000145224.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 000145224 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 16 17 17 18 18 19 19 20 20 21 55 56 3 4 22 23 5 24 25 6 26 27 7 28 29 8 30 31 9 32 33 10 34 35 11 36 37 12 38 39 13 40 41 14 42 43 15 44 45 16 46 47 17 18 48 49 50 19 51 20 52 21 53 21 54 1.4103 1.0114 1.0114 1.5299 1.5317 1.097 1.097 1.5304 1.0966 1.0966 1.5319 1.0974 1.0973 1.5304 1.0968 1.0968 1.5319 1.0972 1.0973 1.53 1.0965 1.0967 1.5318 1.0974 1.0973 1.5334 1.097 1.0971 1.53 1.097 1.097 1.5338 1.0979 1.0979 1.5294 1.0967 1.0966 1.5081 1.0979 1.0977 1.5206 1.0961 1.0962 1.3949 1.3948 1.0946 1.0944 1.0946 1.3949 1.0868 1.3948 1.0867 1.3949 1.087 1.3948 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 21 21 55 3 3 3 4 4 22 2 2 2 5 5 24 2 2 2 6 6 26 3 3 3 7 7 28 4 4 4 8 8 30 5 5 5 9 9 32 6 6 6 10 10 34 7 7 7 11 11 36 8 8 8 12 12 38 9 9 9 13 13 40 10 10 10 14 14 42 11 11 11 15 15 44 12 12 12 16 16 46 13 13 17 14 14 14 48 48 49 15 15 19 15 15 20 17 17 21 18 18 21 1 1 19 1 1 1 2 2 2 2 2 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 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 55 56 56 4 22 23 22 23 23 5 24 25 24 25 25 6 26 27 26 27 27 7 28 29 28 29 29 8 30 31 30 31 31 9 32 33 32 33 33 10 34 35 34 35 35 11 36 37 36 37 37 12 38 39 38 39 39 13 40 41 40 41 41 14 42 43 42 43 43 15 44 45 44 45 45 16 46 47 46 47 47 17 18 18 48 49 50 49 50 50 19 51 51 20 52 52 21 53 53 21 54 54 19 20 20 120.0364 120.0414 119.9221 113.4277 109.3665 109.3138 108.9251 108.8435 106.7464 111.1966 109.4212 109.5794 109.6759 109.689 107.1913 115.7068 108.8195 108.5703 108.4563 108.5602 106.3318 111.3161 109.6456 109.4913 109.6248 109.5104 107.1595 115.648 108.7729 108.4594 108.7617 108.4684 106.3384 111.1711 109.7357 109.6538 109.6105 109.387 107.1963 115.6955 108.6114 108.4094 108.5596 108.8443 106.3249 113.4604 109.5467 109.1365 108.8068 108.8982 106.7743 113.4088 108.8573 108.9074 109.259 109.4309 106.7615 115.3779 108.5027 108.7346 109.1314 108.717 105.9687 111.2142 109.4275 109.5786 109.6938 109.6765 107.1611 113.9349 109.3836 109.4584 109.072 109.2707 105.3682 111.4864 109.862 109.8819 109.2259 109.0543 107.2285 119.9936 119.9958 120.0106 111.0028 110.261 110.9851 108.0768 108.3143 108.0953 119.9932 120.6744 119.3323 119.9962 120.6655 119.3382 119.9924 119.3045 120.7032 119.9984 119.3046 120.697 119.9917 119.9991 120.0093 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 55 55 56 56 4 4 4 22 22 22 23 23 23 3 3 3 22 22 22 23 23 23 2 2 2 24 24 24 25 25 25 2 2 2 26 26 26 27 27 27 3 3 3 28 28 28 29 29 29 4 4 4 30 30 30 31 31 31 5 5 5 32 32 32 33 33 33 6 6 6 34 34 34 35 35 35 7 7 7 36 36 36 37 37 37 8 8 8 38 38 38 39 39 39 9 9 9 40 40 40 41 41 41 10 10 10 42 42 42 43 43 43 11 11 44 44 45 45 12 12 12 46 46 46 47 47 47 13 13 18 18 13 13 17 17 15 15 51 51 15 15 52 52 17 17 53 53 18 18 54 54 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 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 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 19 20 19 20 5 24 25 5 24 25 5 24 25 6 26 27 6 26 27 6 26 27 7 28 29 7 28 29 7 28 29 8 30 31 8 30 31 8 30 31 9 32 33 9 32 33 9 32 33 10 34 35 10 34 35 10 34 35 11 36 37 11 36 37 11 36 37 12 38 39 12 38 39 12 38 39 13 40 41 13 40 41 13 40 41 14 42 43 14 42 43 14 42 43 15 44 45 15 44 45 15 44 45 16 46 47 16 46 47 16 46 47 17 18 17 18 17 18 48 49 50 48 49 50 48 49 50 19 51 19 51 20 52 20 52 21 53 21 53 21 54 21 54 1 20 1 20 1 19 1 19 -179.953 0.0425 -0.044 179.9515 -179.7201 -58.4113 58.8487 58.4782 179.787 -62.953 -58.0617 63.2471 -179.4929 179.1123 56.75 -58.5841 -58.84 178.7977 63.4635 57.1914 -65.1709 179.495 178.6637 -59.8629 57.4381 57.5041 178.9775 -63.7215 -59.9692 61.5042 178.8052 177.7407 -59.5731 55.6848 -59.7045 62.9817 178.2397 55.4317 178.1179 -66.6241 -178.6144 59.9647 -57.5291 59.9002 -61.5207 -179.0146 -57.3999 -178.8208 63.6854 -177.3709 -55.0439 60.0863 59.937 -177.7361 -62.6058 -55.3198 67.0071 -177.8626 178.7252 56.922 -59.6524 -59.7808 178.416 61.8416 57.4835 -64.3196 179.1059 -178.0434 -56.1953 59.852 59.6022 -178.5497 -62.5024 -55.7314 66.1167 -177.836 176.3193 -60.9115 53.9129 -61.4659 61.3033 176.1277 54.5639 177.3331 -67.8425 -179.7641 58.8892 -58.3376 58.6122 -62.7346 -179.9613 -57.9511 -179.2979 63.4753 177.6505 55.2965 -59.6813 55.2162 -67.1378 177.8845 -59.9337 177.7123 62.7346 -178.4402 60.3302 -57.4135 -57.2493 -178.4789 63.7774 60.1905 -61.0391 -178.7828 -89.9985 90.0071 32.5265 -147.468 147.2306 -32.7639 60.3346 -179.9288 -60.1803 -178.0661 -58.3294 61.4191 -61.1739 58.5628 178.3112 -179.9918 0.1342 0.0027 -179.8713 179.9899 -0.1306 -0.0045 179.8749 0.0014 -179.966 179.8771 -0.0903 0.0023 179.9768 -179.8787 0.0958 179.9918 -0.0036 -0.0413 179.9633 -179.9936 0.0018 0.0322 -179.9724 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 322 336 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= 19306 NPrTT= 94941 LenC2= 12276 LenP2D= 37590. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 6.25D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 322 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00083 0.00271 0.00320 0.00333 0.00342 0.00345 0.00350 0.00357 0.00367 0.00368 0.00377 0.00379 0.00489 0.00569 0.01532 0.01549 0.01556 0.01969 0.02125 0.02155 0.02156 0.02157 0.02157 0.02164 0.02168 0.03434 0.03439 0.03440 0.03442 0.03443 0.03453 0.03458 0.03461 0.03463 0.03484 0.03546 0.03958 0.04492 0.04651 0.04789 0.04796 0.04797 0.04800 0.04804 0.04808 0.04813 0.04816 0.04843 0.04871 0.04902 0.05456 0.05535 0.05616 0.08336 0.08441 0.08454 0.08455 0.08456 0.08461 0.08464 0.08466 0.08472 0.08477 0.08484 0.08493 0.09345 0.12232 0.12273 0.12286 0.12295 0.12296 0.12299 0.12300 0.12303 0.12304 0.12309 0.12335 0.12366 0.12857 0.15353 0.15993 0.15995 0.15999 0.16000 0.16000 0.16006 0.16010 0.16137 0.20694 0.21396 0.21904 0.21908 0.21909 0.21909 0.21910 0.21910 0.21938 0.21979 0.21989 0.22038 0.22272 0.22856 0.23231 0.24523 0.24714 0.24995 0.28493 0.29009 0.29206 0.29248 0.29259 0.29267 0.29384 0.29401 0.29429 0.29442 0.29513 0.30264 0.30949 0.32961 0.33628 0.33903 0.33912 0.33926 0.33945 0.33973 0.33975 0.33983 0.33988 0.34001 0.34011 0.34013 0.34015 0.34019 0.34024 0.34041 0.34046 0.34053 0.34056 0.34061 0.34064 0.34068 0.34072 0.34099 0.34114 0.34263 0.34283 0.34343 0.34884 0.35131 0.35160 0.35198 0.35214 0.42109 0.42350 0.43167 0.45675 0.45739 0.45848 0.46308 0.46481 0.48474 RFO step: Lambda=-3.25128261D-09. 1 2 0.00092360 0.00000047 0.00000029 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 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 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 2.64481 1.91846 1.91844 2.92041 2.92015 2.09828 2.09832 2.92016 2.09820 2.09820 2.92039 2.09824 2.09824 2.92060 2.09828 2.09835 2.92019 2.09831 2.09828 2.92027 2.09791 2.09798 2.92064 2.09825 2.09824 2.91897 2.09898 2.09875 2.92027 2.09836 2.09835 2.93700 2.09600 2.09564 2.92148 2.09833 2.09833 2.87541 2.09578 2.09463 2.91790 2.09638 2.09638 2.68186 2.68036 2.09112 2.08949 2.09111 2.66269 2.07482 2.66428 2.07452 2.69271 2.07413 2.69147 2.07407 2.10880 2.10880 2.06558 1.97989 1.90639 1.90642 1.90692 1.90666 1.85328 1.97800 1.90692 1.90699 1.90696 1.90736 1.85348 1.97831 1.90701 1.90721 1.90685 1.90686 1.85345 1.97996 1.90701 1.90654 1.90639 1.90636 1.85329 1.97964 1.90651 1.90648 1.90676 1.90693 1.85327 1.97732 1.90753 1.90725 1.90757 1.90674 1.85332 1.97843 1.90721 1.90711 1.90680 1.90675 1.85337 1.97852 1.90673 1.90760 1.90689 1.90732 1.85255 1.97959 1.90655 1.90653 1.90675 1.90685 1.85332 1.97133 1.91432 1.91634 1.90228 1.90243 1.85333 1.97833 1.90835 1.90840 1.90558 1.90568 1.85334 1.97510 1.89066 1.89449 1.92139 1.91926 1.85900 1.97243 1.90458 1.90451 1.91235 1.91233 1.85386 2.11502 2.12126 2.04640 1.93650 1.94773 1.93655 1.88147 1.87728 1.88150 2.12670 2.08044 2.07603 2.12623 2.08057 2.07638 2.10140 2.09472 2.08705 2.10178 2.09414 2.08725 2.10932 2.11001 2.06384 -3.14036 -0.00378 0.00294 3.13952 -3.13697 -1.00612 1.01481 1.01451 -3.13783 -1.11690 -1.00558 1.12528 -3.13698 -3.13976 1.01245 -1.00861 -1.00835 -3.13933 1.12280 1.01216 -1.11882 -3.13988 -3.13840 -1.00687 1.01364 1.01396 -3.13770 -1.11719 -1.00720 1.12433 -3.13834 -3.13927 -1.00786 1.01231 -1.00821 1.12321 -3.13981 1.01257 -3.13920 -1.11903 -3.13294 1.01862 -1.00260 1.01837 -1.11325 -3.13448 -1.00170 -3.13332 1.12864 -3.14075 -1.00961 1.01142 1.01116 -3.14088 -1.11986 -1.00939 1.12175 -3.14041 -3.13768 1.01453 -1.00552 -1.00609 -3.13706 1.12608 1.01488 -1.11610 -3.13615 -3.14066 -1.00926 1.01101 1.01115 -3.14064 -1.12036 -1.00944 1.12196 -3.14095 -3.12797 -1.00233 1.02792 -0.99708 1.12855 -3.12438 1.02289 -3.13465 -1.10440 3.14119 1.01085 -1.01149 1.00990 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-0.00006 -0.00009 -0.00007 0.00013 0.00012 0.00012 0.00010 0.00009 0.00009 0.00010 0.00009 0.00009 -0.00034 -0.00029 -0.00032 -0.00030 -0.00025 -0.00028 -0.00033 -0.00029 -0.00031 0.00007 0.00010 0.00007 0.00008 0.00012 0.00009 0.00007 0.00010 0.00008 0.00035 0.00032 0.00032 0.00033 0.00029 0.00029 0.00031 0.00028 0.00027 0.00034 0.00034 0.00035 0.00032 0.00032 0.00033 0.00032 0.00032 0.00033 -0.00018 -0.00016 -0.00012 -0.00012 -0.00010 -0.00006 -0.00015 -0.00013 -0.00009 0.00014 0.00014 0.00016 0.00014 0.00014 0.00016 0.00013 0.00013 0.00014 0.00100 0.00106 0.00095 0.00101 0.00092 0.00098 0.00024 0.00024 0.00024 0.00024 0.00024 0.00024 0.00022 0.00023 0.00023 0.00003 0.00008 -0.00002 0.00003 -0.00007 -0.00005 -0.00001 0.00000 0.00005 0.00001 0.00000 -0.00004 0.00003 -0.00001 0.00001 -0.00002 -0.00001 -0.00003 0.00003 0.00001 -0.00003 -0.00001 0.00001 0.00003 2.64480 1.91847 1.91844 2.92039 2.92016 2.09828 2.09832 2.92015 2.09820 2.09819 2.92039 2.09823 2.09823 2.92057 2.09828 2.09835 2.92020 2.09830 2.09828 2.92025 2.09791 2.09799 2.92063 2.09824 2.09823 2.91898 2.09897 2.09875 2.92025 2.09836 2.09835 2.93699 2.09599 2.09563 2.92147 2.09832 2.09832 2.87539 2.09579 2.09462 2.91789 2.09637 2.09638 2.68186 2.68037 2.09111 2.08948 2.09111 2.66269 2.07481 2.66428 2.07452 2.69271 2.07413 2.69148 2.07407 2.10883 2.10883 2.06552 1.97991 1.90641 1.90644 1.90690 1.90664 1.85328 1.97801 1.90692 1.90701 1.90696 1.90735 1.85346 1.97830 1.90702 1.90720 1.90685 1.90687 1.85345 1.97996 1.90703 1.90652 1.90642 1.90637 1.85327 1.97966 1.90652 1.90647 1.90676 1.90690 1.85328 1.97735 1.90755 1.90724 1.90757 1.90672 1.85330 1.97842 1.90720 1.90711 1.90681 1.90677 1.85337 1.97851 1.90673 1.90765 1.90686 1.90731 1.85255 1.97961 1.90654 1.90651 1.90677 1.90685 1.85331 1.97134 1.91428 1.91635 1.90227 1.90245 1.85334 1.97833 1.90835 1.90841 1.90558 1.90569 1.85332 1.97513 1.89061 1.89453 1.92139 1.91927 1.85898 1.97244 1.90457 1.90451 1.91235 1.91233 1.85385 2.11501 2.12127 2.04640 1.93651 1.94775 1.93656 1.88146 1.87726 1.88149 2.12670 2.08045 2.07602 2.12623 2.08057 2.07638 2.10141 2.09473 2.08703 2.10179 2.09414 2.08723 2.10932 2.11002 2.06383 -3.14018 -0.00358 0.00292 3.13952 -3.13690 -1.00605 1.01487 1.01458 -3.13775 -1.11684 -1.00551 1.12534 -3.13693 -3.13967 1.01254 -1.00853 -1.00824 -3.13921 1.12290 1.01224 -1.11873 -3.13980 -3.13851 -1.00693 1.01354 1.01385 -3.13776 -1.11729 -1.00728 1.12429 -3.13842 -3.13922 -1.00778 1.01240 -1.00814 1.12329 -3.13972 1.01265 -3.13911 -1.11893 -3.13297 1.01856 -1.00265 1.01830 -1.11335 -3.13456 -1.00175 -3.13340 1.12857 -3.14062 -1.00949 1.01154 1.01126 -3.14079 -1.11976 -1.00929 1.12184 -3.14032 -3.13802 1.01424 -1.00584 -1.00638 -3.13731 1.12579 1.01455 -1.11638 -3.13646 -3.14059 -1.00916 1.01109 1.01123 -3.14052 -1.12027 -1.00938 1.12206 -3.14088 -3.12761 -1.00201 1.02824 -0.99676 1.12885 -3.12409 1.02321 -3.13437 -1.10413 3.14153 1.01119 -1.01114 1.01023 -1.12011 3.14074 -1.01034 -3.14068 1.12018 3.13711 1.00151 -1.01036 1.00476 -1.13084 3.14047 -1.01095 3.13664 1.12477 -3.14152 1.00939 -1.00930 -1.00964 3.14127 1.12258 1.00964 -1.12264 -3.14133 -1.44831 1.65834 0.67003 -2.50649 2.71301 -0.46352 1.04227 3.14089 -1.04361 -3.11300 -1.01438 1.08430 -1.08556 1.01306 3.11174 3.10669 -0.04125 -0.00141 3.13384 -3.10635 0.03964 0.00162 -3.13557 -0.00027 3.13550 -3.13552 0.00024 -0.00016 -3.13609 3.13704 0.00111 3.13847 0.00174 0.00268 -3.13405 -3.13826 -0.00153 -0.00230 3.13442 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000002 0.003919 0.000924 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.458632e-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 1 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 16 17 17 18 18 19 19 20 20 21 55 56 3 4 22 23 5 24 25 6 26 27 7 28 29 8 30 31 9 32 33 10 34 35 11 36 37 12 38 39 13 40 41 14 42 43 15 44 45 16 46 47 17 18 48 49 50 19 51 20 52 21 53 21 54 1.3996 1.0152 1.0152 1.5454 1.5453 1.1104 1.1104 1.5453 1.1103 1.1103 1.5454 1.1103 1.1103 1.5455 1.1104 1.1104 1.5453 1.1104 1.1104 1.5453 1.1102 1.1102 1.5455 1.1103 1.1103 1.5447 1.1107 1.1106 1.5453 1.1104 1.1104 1.5542 1.1092 1.109 1.546 1.1104 1.1104 1.5216 1.109 1.1084 1.5441 1.1094 1.1094 1.4192 1.4184 1.1066 1.1057 1.1066 1.409 1.0979 1.4099 1.0978 1.4249 1.0976 1.4243 1.0976 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 21 21 55 3 3 3 4 4 22 2 2 2 5 5 24 2 2 2 6 6 26 3 3 3 7 7 28 4 4 4 8 8 30 5 5 5 9 9 32 6 6 6 10 10 34 7 7 7 11 11 36 8 8 8 12 12 38 9 9 9 13 13 40 10 10 10 14 14 42 11 11 11 15 15 44 12 12 12 16 16 46 13 13 17 14 14 14 48 48 49 15 15 19 15 15 20 17 17 21 18 18 21 1 1 19 1 1 1 2 2 2 2 2 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 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 55 56 56 4 22 23 22 23 23 5 24 25 24 25 25 6 26 27 26 27 27 7 28 29 28 29 29 8 30 31 30 31 31 9 32 33 32 33 33 10 34 35 34 35 35 11 36 37 36 37 37 12 38 39 38 39 39 13 40 41 40 41 41 14 42 43 42 43 43 15 44 45 44 45 45 16 46 47 46 47 47 17 18 18 48 49 50 49 50 50 19 51 51 20 52 52 21 53 53 21 54 54 19 20 20 120.8255 120.8255 118.3489 113.4395 109.2283 109.2299 109.2585 109.2438 106.1852 113.3311 109.2586 109.2624 109.2609 109.2835 106.1963 113.3489 109.2633 109.2752 109.2542 109.2553 106.1946 113.4436 109.2638 109.2369 109.2283 109.2265 106.1858 113.4249 109.2351 109.2334 109.2494 109.2588 106.1845 113.2923 109.2935 109.2773 109.2959 109.2482 106.1874 113.3558 109.2752 109.2695 109.2514 109.2488 106.19 113.3611 109.2475 109.2976 109.2567 109.2811 106.1432 113.4224 109.2375 109.2359 109.2487 109.2547 106.1873 112.949 109.6826 109.7983 108.9924 109.0014 106.188 113.3498 109.3402 109.3431 109.1819 109.1876 106.1884 113.1648 108.3269 108.5465 110.0876 109.9656 106.5129 113.0117 109.1242 109.1205 109.5695 109.5682 106.2184 121.1815 121.5394 117.2503 110.9534 111.5967 110.9563 107.8004 107.5599 107.8019 121.8509 119.2002 118.948 121.8243 119.2077 118.9675 120.4014 120.0188 119.579 120.4234 119.9854 119.5904 120.8552 120.8946 118.2496 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 55 55 56 56 4 4 4 22 22 22 23 23 23 3 3 3 22 22 22 23 23 23 2 2 2 24 24 24 25 25 25 2 2 2 26 26 26 27 27 27 3 3 3 28 28 28 29 29 29 4 4 4 30 30 30 31 31 31 5 5 5 32 32 32 33 33 33 6 6 6 34 34 34 35 35 35 7 7 7 36 36 36 37 37 37 8 8 8 38 38 38 39 39 39 9 9 9 40 40 40 41 41 41 10 10 10 42 42 42 43 43 43 11 11 44 44 45 45 12 12 12 46 46 46 47 47 47 13 13 18 18 13 13 17 17 15 15 51 51 15 15 52 52 17 17 53 53 18 18 54 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 21 21 21 21 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 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 19 20 19 20 5 24 25 5 24 25 5 24 25 6 26 27 6 26 27 6 26 27 7 28 29 7 28 29 7 28 29 8 30 31 8 30 31 8 30 31 9 32 33 9 32 33 9 32 33 10 34 35 10 34 35 10 34 35 11 36 37 11 36 37 11 36 37 12 38 39 12 38 39 12 38 39 13 40 41 13 40 41 13 40 41 14 42 43 14 42 43 14 42 43 15 44 45 15 44 45 15 44 45 16 46 47 16 46 47 16 46 47 17 18 17 18 17 18 48 49 50 48 49 50 48 49 50 19 51 19 51 20 52 20 52 21 53 21 53 21 54 21 54 1 20 1 20 1 19 1 -179.9294 -0.2168 0.1686 179.8812 -179.7352 -57.6464 58.1441 58.1269 -179.7842 -63.9937 -57.6152 64.4737 -179.7359 -179.8953 58.0088 -57.7893 -57.7743 -179.8701 64.3317 57.9924 -64.1035 -179.9017 -179.8171 -57.6894 58.0772 58.0953 -179.7769 -64.0103 -57.7081 64.4196 -179.8138 -179.8671 -57.746 58.001 -57.7661 64.3549 -179.898 58.0159 -179.863 -64.116 -179.5045 58.3627 -57.4449 58.348 -63.7847 -179.5923 -57.3931 -179.5258 64.6666 -179.9518 -57.8461 57.95 57.9352 -179.9592 -64.163 -57.834 64.2716 -179.9322 -179.7759 58.1282 -57.612 -57.6445 -179.7403 64.5194 58.1482 -63.9477 -179.688 -179.9465 -57.8263 57.9268 57.9345 -179.9452 -64.1921 -57.8368 64.2834 -179.9634 -179.2194 -57.4294 58.8955 -57.1287 64.6613 -179.0138 58.6076 -179.6024 -63.2775 179.9771 57.9176 -57.9539 57.8632 -64.1963 179.9322 -57.9067 -179.9662 64.1623 179.7534 57.3915 -57.8827 57.5755 -64.7864 179.9395 -57.9144 179.7237 64.4496 -180.0037 57.826 -57.8378 -57.856 179.9736 64.3099 57.8408 -64.3295 -179.9933 -83.0395 94.9555 38.3357 -143.6693 155.391 -26.614 59.7038 179.9457 -59.8084 -178.3757 -58.1338 62.1121 -62.211 58.0309 178.2768 177.9987 -2.3681 -0.0792 179.5541 -177.9769 2.2745 0.0937 -179.655 -0.0179 179.6506 -179.6521 0.0164 -0.0111 -179.6844 179.7381 0.0648 179.8214 0.1014 0.1515 -179.5685 -179.8072 -0.0873 -0.1326 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 254.22069999999985 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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 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 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 1.3556 0.7774 -0.0050 1.5627 -109.9824 -135.4933 -124.6837 13.6364 -0.0295 -0.5246 13.4041 -12.1068 -1.2973 13.6364 -0.0295 -0.5246 552.7611 -0.6529 -0.3101 50.9113 143.2843 -0.0211 84.7700 3.9574 -0.1865 0.0056 -33126.4011 -676.6021 -458.2162 1990.2014 5.4088 48.6653 -5.7772 -4.3539 -0.1354 -6271.1018 -5774.5922 -176.7287 -23.9280 -1.5476 55.1088 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 254.22069999999985 AuxInfo=1/0/N:16,14,12,10,8,6,4,2,3,5,7,9,11,13,17,18,19,20,15,21,1/E:(15,16)(17,18)/CRV:15.3,16.3,17.3,18.3,19.3,20.3/rA:56NCCCCCCCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s15;s17;s18;s1s19s20;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s16;s17;s18;s19;s20;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.7377046 0.0366831 0.0364998 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= 239 240 243 243 243 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 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= 19306 NPrTT= 94941 LenC2= 12181 LenP2D= 37250. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 6.69D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 236 237 238 238 238 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -836.121910843315 -836.327667101201 -0.205756257886 -836.698954186558 -0.371287085356 -836.691456667581 0.007497518976 -836.705333888934 -0.013877221352 -836.705744660383 -0.000410771449 -836.705752697112 -0.000008036729 -836.705990120133 -0.000237423021 -836.705991961975 -0.000001841842 -836.705991683805 0.000000278170 -836.705992206270 -0.000000522465 -836.705992211859 -0.000000005589 -836.705992212298 -0.000000000439 -836.705992212430 -0.000000000132 -836.705992212413 0.000000000017 -836.705992212 15 8.331153031122e+02 -4.801961412186e+03 1.701822347234e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 257222 IEndB= 257222 NGot= 402653184 MDV= 402491283 LenX= 402491283 LenY= 402412442 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. 5.33347443e-01 3.05847713e-01 -1.96895990e-03 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 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.007965840 -0.004609121 0.000044895 -0.007418621 0.002275250 -0.000267733 -0.004359625 -0.008676611 -0.000920402 -0.003391969 0.005734188 0.000518191 0.000868093 0.011368329 0.001085145 -0.000549759 -0.007960327 0.000305965 0.002949347 -0.009125628 -0.001868437 0.004088912 0.005173480 0.000523118 0.007838701 0.001300026 0.001560844 0.007778537 0.001022398 -0.000445792 -0.002914788 0.004003931 0.000474703 0.003050980 -0.009191116 -0.000772826 -0.001184609 -0.006330306 -0.001081573 0.000156932 0.005897281 0.000235627 -0.022601992 -0.013477159 0.000358417 -0.006489734 -0.001518722 0.000035624 0.004899093 0.003751970 -0.005398330 0.004986231 0.003560722 0.005321542 -0.004322073 -0.001496967 -0.017164440 -0.003783251 -0.001801092 0.017232783 0.031871311 0.017807139 -0.000199797 0.000016296 -0.006410226 0.005424301 0.000574120 -0.005159254 -0.006743702 0.000929486 0.005991413 -0.005311222 0.000461105 0.004770594 0.006497429 0.001244488 0.006868833 -0.005420416 0.000352729 0.005350942 0.007098185 -0.000483458 -0.005742046 0.005268579 -0.000334287 -0.004544026 -0.006356601 -0.000422159 -0.005284836 -0.007232340 -0.000615307 -0.007403971 0.005422044 0.000377981 0.004693828 0.006466273 0.000019638 0.006124494 -0.005264055 0.000546516 0.005346358 0.007020878 -0.000122583 0.006985321 -0.005554178 -0.001494477 -0.005089094 -0.006631384 -0.000988346 -0.006528153 0.005600623 -0.001262870 -0.005158931 -0.006649815 -0.001215473 -0.006219256 0.005543501 0.001752768 0.005176037 -0.005455890 0.001135208 0.004900280 0.006029967 -0.000051837 0.005926427 -0.005502743 -0.000030991 0.005041914 0.006460728 -0.002271731 -0.003652779 -0.006465939 -0.002217746 -0.003675547 0.006384222 0.000926889 -0.006111889 0.005234982 0.001289944 -0.005363378 -0.005939018 -0.000405972 0.005310314 -0.005062897 -0.008216113 -0.001394086 -0.000187894 -0.000702642 0.004725543 0.005696406 -0.003815376 -0.002582376 -0.004913726 -0.003707193 -0.002690402 0.005016909 0.004568123 0.002436483 -0.005035239 0.004695597 0.002350495 0.005012152 0.003002416 0.001641689 0.001375335 0.002959379 0.001661618 -0.001402979 0.031871311 0.005965078 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -836.716650399151 -836.716857496781 -0.000207097630 -836.716858256433 -0.000000759652 -836.717476530979 -0.000618274546 -836.717476959923 -0.000000428944 -836.717477320147 -0.000000360224 -836.717478221314 -0.000000901166 -836.717478225121 -0.000000003807 -836.717478225199 -0.000000000078 -836.717478225271 -0.000000000072 -836.717478225 10 8.319337753322e+02 -4.769483207670e+03 1.686307221261e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 257222 IEndB= 257222 NGot= 402653184 MDV= 402491283 LenX= 402491283 LenY= 402412442 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -13.998516 -9.939137 -9.889224 -9.889136 -9.888559 -9.888259 -9.887982 -9.883452 -9.883402 -9.880496 -9.880387 -9.880285 -9.880131 -9.879984 -9.879868 -9.879783 -9.879733 -9.879657 -9.879560 -9.879405 -9.875510 -0.829540 -0.752206 -0.726833 -0.719083 -0.706956 -0.691248 -0.672768 -0.659915 -0.652014 -0.629019 -0.603461 -0.575524 -0.547481 -0.544089 -0.523840 -0.509265 -0.507868 -0.504996 -0.500089 -0.499910 -0.463962 -0.463047 -0.424582 -0.417425 -0.406367 -0.405766 -0.393038 -0.379640 -0.376281 -0.372684 -0.369267 -0.364532 -0.359800 -0.358636 -0.349338 -0.344703 -0.341082 -0.326513 -0.324748 -0.324168 -0.313671 -0.306242 -0.303087 -0.292206 -0.291708 -0.286799 -0.283019 -0.277131 -0.274929 -0.272598 -0.269804 -0.268920 -0.267491 -0.266354 -0.265543 -0.265199 -0.250697 -0.240199 -0.210156 -0.158141 -0.022644 -0.002993 0.063671 0.089005 0.090751 0.091070 0.093392 0.096737 0.100141 0.106017 0.111702 0.112416 0.114925 0.118315 0.128751 0.133160 0.139949 0.148136 0.148757 0.150783 0.154029 0.158768 0.160375 0.161891 0.165042 0.166438 0.170810 0.171718 0.174276 0.180950 0.181678 0.183429 0.184488 0.195454 0.196599 0.197788 0.199083 0.199930 0.203748 0.206426 0.206843 0.213081 0.215529 0.222609 0.230058 0.233956 0.238692 0.242354 0.247412 0.248785 0.252151 0.252507 0.262676 0.266840 0.275105 0.282886 0.285419 0.292588 0.298510 0.303243 0.308647 0.311530 0.313008 0.314040 0.316411 0.316639 0.320419 0.320722 0.332496 0.336054 0.342155 0.346641 0.356064 0.358949 0.366857 0.368587 0.368861 0.379267 0.384383 0.388745 0.391445 0.396271 0.402651 0.404719 0.416654 0.418128 0.424862 0.428313 0.439177 0.448449 0.450912 0.454466 0.457033 0.469608 0.476343 0.478307 0.479588 0.491853 0.504391 0.505597 0.511597 0.519338 0.523267 0.529123 0.541171 0.544756 0.557839 0.559801 0.568980 0.569888 0.587638 0.602854 0.635137 0.650763 0.665314 0.681480 0.691011 0.704571 0.738607 0.770428 0.780010 0.810998 0.840343 0.849971 0.858657 0.873444 0.890446 0.910170 0.920356 0.945288 0.949800 0.958814 0.961464 0.966761 0.969684 0.977844 0.986768 0.996358 1.000294 1.003888 1.015388 1.025293 1.033257 1.037817 1.041988 1.059243 1.086469 1.087294 1.091599 1.104916 1.117302 1.121665 1.128181 1.130663 1.150619 1.161392 1.167279 1.173317 1.174605 1.180576 1.183718 1.186121 1.189912 1.193270 1.203556 1.209220 1.243493 1.271264 1.297456 1.350082 1.356713 1.385905 1.406390 1.421841 1.452835 1.489311 1.531187 1.583970 22.340195 22.490115 22.528728 22.552503 22.569298 22.589574 22.592995 22.609704 22.628813 22.644805 22.658007 22.670409 22.682388 22.693808 22.696185 22.699220 22.700480 22.703557 22.719997 22.798507 31.501515 22.047286 15.958065 15.955558 15.954286 15.955844 15.955224 15.955268 15.957112 15.958936 15.958844 15.958179 15.957920 15.958137 15.958220 15.957954 15.958635 15.958613 15.957510 15.957488 15.957865 15.957734 1.846630 1.518769 1.312532 1.327165 1.348751 1.380582 1.424822 1.588214 1.468391 1.488666 1.487632 1.488698 1.494542 1.372862 1.499082 1.330987 1.217243 1.178711 1.250777 1.303016 1.348069 1.257573 0.803351 0.831048 0.893031 1.307469 0.984435 1.083391 1.069405 1.152370 1.188077 1.073842 1.074596 1.159988 1.267408 1.051360 1.091919 1.090076 1.068642 1.294866 1.241868 1.098791 1.245495 1.362958 1.180550 1.225605 1.215844 1.195539 1.142846 1.201514 1.165527 1.106688 1.389201 1.020528 1.028438 1.018814 1.354935 1.537491 1.126448 1.494141 1.350870 1.577503 1.267012 0.972424 0.934249 1.001984 0.936953 0.983189 1.084513 1.102679 1.297835 1.227748 1.080068 1.202084 1.064017 1.069670 1.197787 1.216994 1.097182 0.807026 1.352798 0.855837 1.280430 1.246528 1.245096 1.301144 1.246792 1.201917 1.106039 1.170377 1.098490 0.984055 1.345374 1.188279 1.232420 1.062270 1.089407 1.112758 1.169882 1.099928 1.147097 1.164070 1.456056 1.243888 1.266547 1.353605 1.537852 1.281748 1.457801 1.493980 1.605973 1.327876 1.536982 1.376457 1.372192 1.264357 1.456418 1.449927 1.323374 1.526657 1.081669 1.045735 1.016431 1.012205 1.331075 1.433989 1.352951 1.273962 1.761315 1.278507 1.338451 1.877811 1.680570 1.538795 1.549547 1.677722 1.674869 1.664285 2.037986 1.454166 1.644687 1.614873 2.146116 1.948799 1.550138 2.079165 1.666381 2.324937 2.217550 2.269926 2.181963 2.071920 1.717613 2.181164 2.106294 1.902998 2.004104 2.479151 1.771775 2.226053 2.302605 2.851003 2.378355 2.350302 2.206309 1.450697 2.214193 1.217912 1.162875 1.657370 2.108579 2.388544 2.439215 2.904498 2.183232 1.713595 2.230252 1.589470 2.177632 2.413557 2.285193 2.808996 3.090624 1.959586 3.037878 2.768109 3.015217 3.127350 3.108440 3.051029 2.962551 3.096335 2.970990 3.147687 2.411030 3.108266 3.106631 3.107886 2.446704 3.071810 3.073498 3.055401 3.051416 3.014727 2.591990 2.903221 2.582797 2.590553 2.924895 2.647515 2.664378 2.528529 2.555274 2.580869 2.592484 2.570283 2.743626 2.716733 2.571475 2.560453 2.573596 2.559287 2.563690 2.577089 2.507089 2.595284 2.627566 2.827593 2.674547 2.772679 2.742381 2.820410 2.871289 3.219269 2.869654 2.985632 2.848874 2.847295 57.409136 57.417200 57.417977 57.414483 57.415430 57.414934 57.408157 57.412009 57.407521 57.402193 57.396561 57.390015 57.385151 57.381564 57.370858 57.368696 57.374871 57.380505 57.397100 57.382158 80.070968 8.319337753322D+02 PT4260.300S 2017-07-21T19:46:02.000+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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|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 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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 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 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 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|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 1.15902 0.83144 0.80897 0.75484 1.01655 1.15807 0.98227 0.29075 0.47857 0.21831 1.17431 0.81421 0.72345 0.61885 0.85960 0.87729 0.91377 0.05045 0.14312 0.21073 1.17431 0.81421 0.72342 0.61899 0.85941 0.87744 0.91395 0.05031 0.14267 0.21180 1.17431 0.81421 0.72343 0.61892 0.85949 0.87739 0.91387 0.05030 0.14298 0.21134 1.17431 0.81421 0.72356 0.61841 0.85960 0.87727 0.91371 0.05003 0.14342 0.21016 1.17431 0.81421 0.72353 0.61857 0.85961 0.87730 0.91379 0.05037 0.14291 0.20984 1.17431 0.81421 0.72337 0.61991 0.85857 0.87759 0.91461 0.05058 0.14183 0.21427 1.17431 0.81421 0.72357 0.61845 0.85939 0.87734 0.91391 0.04928 0.14358 0.20825 1.17431 0.81421 0.72349 0.61877 0.86056 0.87799 0.91300 0.04373 0.14045 0.19958 1.17431 0.81422 0.72387 0.61763 0.85972 0.87731 0.91376 0.04807 0.14224 0.20148 1.17433 0.81419 0.72591 0.61624 0.84965 0.87677 0.91871 0.04422 0.13729 0.22880 1.17432 0.81423 0.72488 0.61171 0.85871 0.87669 0.91355 0.03954 0.13999 0.19989 1.17427 0.81416 0.72061 0.69073 0.86155 0.88170 0.92719 0.07705 0.15753 0.26894 1.17431 0.81428 0.72449 0.60691 0.85328 0.87896 0.91618 0.05159 0.13826 0.19843 1.17437 0.81401 0.75026 0.39588 0.87263 0.81440 0.90189 -0.06853 0.09798 -0.27673 1.17427 0.81436 0.72499 0.68402 0.88751 0.89519 0.91557 0.17567 0.19158 0.23372 1.17440 0.81404 0.75158 0.54872 0.88021 0.80193 0.92592 0.13688 0.20267 0.16387 1.17441 0.81404 0.75187 0.55028 0.87875 0.80409 0.92381 0.12622 0.22792 0.16624 1.17432 0.81415 0.74322 0.53634 0.89021 0.84161 0.90056 0.16725 0.25034 0.09992 1.17432 0.81415 0.74336 0.53354 0.89311 0.83812 0.90119 0.18364 0.23158 0.10134 1.17444 0.81413 0.76785 0.31899 0.81359 0.79452 0.94620 -0.00968 0.11424 -0.21304 0.51394 0.29280 0.51394 0.29300 0.51393 0.29263 0.51393 0.29237 0.51392 0.29283 0.51392 0.29273 0.51395 0.29284 0.51394 0.29322 0.51390 0.29349 0.51390 0.29338 0.51387 0.29096 0.51387 0.29193 0.51381 0.29443 0.51381 0.29448 0.51378 0.29587 0.51387 0.29418 0.51368 0.29722 0.51368 0.29714 0.51414 0.27954 0.51377 0.27785 0.51355 0.29895 0.51355 0.29892 0.51324 0.28597 0.51398 0.28408 0.51419 0.29113 0.51419 0.29116 0.51096 0.27947 0.51145 0.27387 0.51096 0.27945 0.51706 0.25824 0.51714 0.25757 0.51582 0.27431 0.51579 0.27427 0.49641 0.20319 0.49643 0.20318 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 N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.698775 -0.385789 -0.386513 -0.386235 -0.384682 -0.384446 -0.389242 -0.382276 -0.366111 -0.372609 -0.386095 -0.353509 -0.573724 -0.356700 0.523848 -0.696888 -0.400235 -0.417635 -0.417927 -0.414353 0.478761 0.193255 0.193066 0.193439 0.193701 0.193255 0.193352 0.193204 0.192842 0.192615 0.192718 0.195174 0.194198 0.191762 0.191714 0.190358 0.191948 0.189102 0.189181 0.206321 0.208384 0.187497 0.187532 0.200788 0.201938 0.194682 0.194652 0.209571 0.214682 0.209592 0.224699 0.225293 0.209875 0.209946 0.300403 0.300394 0.00000 5.98086331e-01 3.70098665e-01 8.73583419e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5202 0.9407 0.0222 1.7878 -107.0628 -135.0982 -125.7023 15.3064 0.9966 -1.3719 15.5583 -12.4771 -3.0812 15.3064 0.9966 -1.3719 600.7320 1.2411 -0.5337 53.8557 169.3994 14.7840 82.2699 3.8808 -1.8778 -9.8027 -33262.2049 -705.8431 -463.7440 2191.6825 161.2542 68.4669 8.5976 -15.5951 7.9096 -6356.5854 -5945.1928 -179.5918 -71.5860 -24.5556 55.3241 0 -836.7174782 7.778E-9 3.319E-6 11.5671944,-9.276417,-2.2907773,11.3799327,0.7409808,-1.0199889 C01 [X(C20H35N1)] 0.5980863 0.3700987 0.0087358 @ -0.000011009 -0.000000066 -0.000000375 0.000010006 0.000002325 0.000000936 -0.000004804 -0.000004458 0.000000475 -0.000002601 0.000000358 -0.000000506 0.000005683 0.000006270 0.000002044 0.000003046 -0.000001532 -0.000002529 -0.000002765 -0.000005790 0.000000112 -0.000002696 -0.000000137 0.000001225 -0.000009035 0.000002419 0.000000852 -0.000005829 0.000002827 -0.000000688 0.000001397 0.000000317 -0.000000727 0.000002868 -0.000004966 0.000001938 0.000011133 0.000007496 0.000007270 0.000000771 0.000001607 0.000002601 -0.000005262 -0.000000287 -0.000015377 0.000003063 -0.000004240 -0.000001785 -0.000007567 -0.000009451 0.000001385 -0.000000145 0.000001915 0.000009657 0.000004024 0.000005532 0.000004710 -0.000002389 -0.000001710 -0.000000463 0.000002396 0.000000960 -0.000009594 -0.000001691 0.000000976 0.000000406 -0.000002228 0.000000113 0.000001714 -0.000000287 -0.000000441 0.000000642 0.000001328 -0.000000458 -0.000002363 -0.000001564 -0.000002239 0.000001013 0.000001160 -0.000001156 -0.000002184 0.000000165 -0.000000554 -0.000000488 -0.000001923 -0.000000134 0.000002259 -0.000000082 0.000000021 0.000002001 -0.000000361 0.000002291 0.000001448 0.000000475 0.000000483 -0.000002261 0.000001079 0.000000183 -0.000000309 0.000001186 -0.000001286 -0.000002368 0.000000066 -0.000002228 0.000000853 0.000001709 -0.000000439 0.000002925 0.000003521 0.000002322 0.000001454 0.000002805 -0.000000938 0.000001353 -0.000000003 0.000000598 -0.000000498 -0.000002687 -0.000000951 0.000000000 -0.000000258 -0.000000009 -0.000000161 -0.000001248 -0.000003068 0.000000900 0.000000212 0.000000357 -0.000002407 -0.000000992 0.000000674 0.000002252 -0.000000503 -0.000000715 -0.000000494 -0.000000972 0.000000526 -0.000001457 0.000001104 -0.000001725 0.000001192 -0.000002025 -0.000003784 0.000000423 -0.000000244 0.000001062 0.000001940 -0.000000949 0.000000797 -0.000002195 0.000001577 0.000001135 0.000002257 0.000001388 0.000002579 -0.000001930 0.000000494 -0.000001274 -0.000001231 0.000000465 0.000003541 -0.000001287 0.000005275 0.000001965 -0.000003901 0.000003723 0.000002386 -0.000000659 254.22069999999985 AuxInfo=1/0/N:16,14,12,10,8,6,4,2,3,5,7,9,11,13,17,18,19,20,15,21,1/E:(15,16)(17,18)/CRV:15.3,16.3,17.3,18.3,19.3,20.3/rA:56NCCCCCCCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s15;s17;s18;s1s19s20;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s16;s17;s18;s19;s20;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000145224 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 162 C1[X(C20H35N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 254.22069999999985 0 1 AuxInfo=1/0/N:16,14,12,10,8,6,4,2,3,5,7,9,11,13,17,18,19,20,15,21,1/E:(15,16)(17,18)/CRV:15.3,16.3,17.3,18.3,19.3,20.3/rA:56NCCCCCCCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s15;s17;s18;s1s19s20;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s16;s17;s18;s19;s20;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7710.inp" -scrdir="/scratch/" chk=000145224-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 000145224 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000167 0.000054 0.075075 0.023135 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.454554e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1414.5247417219 280 644 280 81 81 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 C20H35N 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 0 254.22069999999985 AuxInfo=1/0/N:16,14,12,10,8,6,4,2,3,5,7,9,11,13,17,18,19,20,15,21,1/E:(15,16)(17,18)/CRV:15.3,16.3,17.3,18.3,19.3,20.3/rA:56NCCCCCCCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s15;s17;s18;s1s19s20;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s16;s17;s18;s19;s20;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.7377047 0.0366831 0.0364998 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= 19306 NPrTT= 94941 LenC2= 12181 LenP2D= 37250. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 6.69D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 239 241 241 241 241 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -836.172119385915 -836.359863882486 -0.187744496571 -836.708851072898 -0.348987190412 -836.698885624875 0.009965448023 -836.717197283683 -0.018311658807 -836.717715684755 -0.000518401072 -836.717724207995 -0.000008523240 -836.717285419359 0.000438788636 -836.717286781704 -0.000001362345 -836.717286592208 0.000000189496 -836.717287014709 -0.000000422500 -836.717287021756 -0.000000007048 -836.717287022239 -0.000000000482 -836.717287022336 -0.000000000098 -836.717287022366 -0.000000000029 -836.717287022 15 8.319345805744e+02 -4.769484492062e+03 1.686307882743e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 257698 IEndB= 257698 NGot= 402653184 MDV= 402490807 LenX= 402490807 LenY= 402411966 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= 402652340 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= 520000000 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= 1.61D-14 1.00D-09 XBig12= 3.28D+02 1.13D+01. AX will form 168 AO Fock derivatives at one time. 168 vectors produced by pass 1 Test12= 1.61D-14 1.00D-09 XBig12= 1.02D+02 2.81D+00. 168 vectors produced by pass 2 Test12= 1.61D-14 1.00D-09 XBig12= 2.24D-01 9.74D-02. 166 vectors produced by pass 3 Test12= 1.61D-14 1.00D-09 XBig12= 6.52D-05 1.62D-03. 67 vectors produced by pass 4 Test12= 1.61D-14 1.00D-09 XBig12= 5.07D-09 7.81D-06. 4 vectors produced by pass 5 Test12= 1.61D-14 1.00D-09 XBig12= 5.51D-13 1.09D-07. 2 vectors produced by pass 6 Test12= 1.61D-14 1.00D-09 XBig12= 6.20D-16 2.01D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 743 with 171 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 229.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 316.536 28.158 179.908 7.598 -6.745 191.201 402.121 67.605 312.134 18.891 -23.226 371.546 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4755.600S 2017-07-21T20:06:00.000+02:00 -13.99851 -9.93913 -9.88922 -9.88912 -9.88855 -9.88825 -9.88797 -9.88344 -9.88340 -9.88049 -9.88038 -9.88028 -9.88012 -9.87998 -9.87986 -9.87978 -9.87973 -9.87965 -9.87955 -9.87940 -9.87550 -0.82954 -0.75220 -0.72683 -0.71908 -0.70695 -0.69124 -0.67276 -0.65991 -0.65201 -0.62902 -0.60346 -0.57552 -0.54748 -0.54409 -0.52384 -0.50926 -0.50787 -0.50499 -0.50009 -0.49991 -0.46396 -0.46304 -0.42457 -0.41742 -0.40636 -0.40576 -0.39303 -0.37963 -0.37628 -0.37268 -0.36926 -0.36453 -0.35979 -0.35863 -0.34933 -0.34470 -0.34108 -0.32651 -0.32474 -0.32416 -0.31367 -0.30624 -0.30308 -0.29220 -0.29171 -0.28680 -0.28302 -0.27713 -0.27493 -0.27260 -0.26980 -0.26892 -0.26749 -0.26635 -0.26554 -0.26520 -0.25069 -0.24019 -0.21015 -0.15814 -0.02264 -0.00299 0.06368 0.08901 0.09076 0.09107 0.09340 0.09674 0.10016 0.10602 0.11171 0.11242 0.11493 0.11832 0.12875 0.13316 0.13995 0.14814 0.14876 0.15079 0.15403 0.15877 0.16038 0.16189 0.16505 0.16644 0.17082 0.17172 0.17429 0.18095 0.18168 0.18343 0.18449 0.19546 0.19660 0.19780 0.19909 0.19994 0.20375 0.20643 0.20685 0.21309 0.21554 0.22262 0.23007 0.23396 0.23870 0.24236 0.24742 0.24879 0.25215 0.25252 0.26268 0.26684 0.27512 0.28289 0.28543 0.29260 0.29856 0.30325 0.30866 0.31154 0.31302 0.31405 0.31642 0.31664 0.32044 0.32073 0.33250 0.33606 0.34216 0.34664 0.35607 0.35896 0.36687 0.36859 0.36887 0.37928 0.38440 0.38876 0.39145 0.39628 0.40265 0.40472 0.41667 0.41815 0.42494 0.42833 0.43918 0.44846 0.45093 0.45450 0.45704 0.46961 0.47634 0.47831 0.47959 0.49185 0.50439 0.50560 0.51161 0.51934 0.52327 0.52913 0.54118 0.54476 0.55786 0.55981 0.56899 0.56990 0.58765 0.60286 0.63515 0.65077 0.66528 0.68147 0.69103 0.70458 0.73863 0.77043 0.78005 0.81102 0.84035 0.84998 0.85867 0.87348 0.89047 0.91018 0.92037 0.94531 0.94981 0.95883 0.96147 0.96677 0.96968 0.97786 0.98678 0.99637 1.00029 1.00391 1.01539 1.02531 1.03327 1.03783 1.04198 1.05922 1.08647 1.08730 1.09165 1.10492 1.11731 1.12167 1.12819 1.13067 1.15062 1.16140 1.16730 1.17333 1.17461 1.18058 1.18373 1.18613 1.18991 1.19328 1.20357 1.20923 1.24351 1.27127 1.29747 1.35009 1.35672 1.38592 1.40640 1.42187 1.45284 1.48931 1.53119 1.58397 22.34021 22.49013 22.52874 22.55251 22.56931 22.58959 22.59301 22.60972 22.62883 22.64482 22.65802 22.67042 22.68240 22.69382 22.69619 22.69923 22.70049 22.70357 22.72001 22.79852 31.50152 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 N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.698738 -0.385730 -0.386456 -0.386178 -0.384624 -0.384385 -0.389186 -0.382223 -0.366062 -0.372533 -0.386143 -0.353493 -0.573544 -0.356562 0.523846 -0.696925 -0.400293 -0.417563 -0.417965 -0.414256 0.478673 0.193225 0.193038 0.193409 0.193675 0.193225 0.193325 0.193174 0.192815 0.192587 0.192686 0.195148 0.194171 0.191734 0.191684 0.190336 0.191926 0.189071 0.189146 0.206312 0.208379 0.187473 0.187508 0.200746 0.201891 0.194647 0.194621 0.209566 0.214682 0.209588 0.224685 0.225279 0.209867 0.209940 0.300397 0.300384 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 N C C C C C C C C C C C C C C C C C C C C -0.097957 0.000533 0.000627 0.000372 0.001366 0.000888 0.000133 0.001196 0.016201 0.005685 0.028548 0.021487 -0.170907 0.032705 0.523846 -0.063089 -0.175608 -0.192284 -0.208098 -0.204315 0.478673 0.00000 5.97892103e-01 3.65344879e-01 6.19702176e-02 3.16535886e+02 2.81578068e+01 1.79907976e+02 7.59754878e+00 -6.74540548e+00 1.91201217e+02 -41.3308 -22.8093 -3.6920 -0.0023 0.0011 0.0012 0.4056 4.5676 14.1297 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 -33.8961 -16.0467 13.9704 14.9693 27.8233 33.5535 37.7430 63.6609 69.8359 71.4096 98.0683 103.5133 119.3608 119.9171 128.0906 130.0700 147.7040 149.2846 173.1189 215.3951 231.6787 252.6165 290.3218 298.1780 309.2052 346.1784 354.3762 370.5888 391.7344 408.6951 424.1985 438.5022 482.6983 496.8864 507.9513 550.6504 639.5430 717.1792 717.9068 720.6174 724.8228 726.5162 737.4181 756.1076 770.5948 784.7007 814.6143 820.3265 822.1779 834.1691 863.9910 886.7746 909.3029 932.1467 949.8650 954.4643 972.9740 982.8016 994.8713 997.9625 1001.1735 1013.0909 1016.7354 1031.0786 1037.2837 1045.2170 1064.6955 1075.3476 1077.7138 1078.5688 1081.0213 1081.3944 1088.0772 1123.2597 1133.9659 1179.0534 1186.9160 1193.7930 1194.8081 1215.6509 1218.0580 1220.3659 1237.9273 1242.6568 1258.0350 1264.6008 1274.0090 1276.1619 1280.8969 1284.4153 1286.2985 1289.1677 1291.2683 1295.8359 1296.5319 1306.3128 1309.4257 1319.5037 1324.3725 1337.1953 1346.4882 1351.3819 1351.7185 1354.7836 1355.2082 1384.2912 1385.6881 1432.1793 1457.1225 1457.2496 1459.4584 1459.7211 1462.0369 1462.5352 1464.5000 1468.0195 1472.2734 1476.3435 1476.7433 1480.6157 1484.0350 1486.3776 1487.5152 1518.8995 1582.4579 1632.3211 1643.9249 2946.4187 2946.9562 2947.3568 2948.4808 2949.2196 2949.9962 2951.9231 2955.3831 2959.2359 2962.3191 2963.4316 2966.8695 2970.2059 2972.0125 2979.5980 2981.1160 2983.5622 2987.2078 2992.3754 2999.0599 3005.7767 3011.4426 3019.1491 3027.4066 3034.8829 3040.8509 3044.7672 3066.7120 3069.4709 3103.2109 3105.4613 3125.9523 3133.2791 3569.9575 3710.6535 1.7212 2.5110 4.0788 3.7380 2.4726 2.6194 4.2177 2.5672 2.5286 2.5755 2.3763 1.8283 4.4435 4.2361 2.2367 1.8724 2.0555 2.0171 3.7368 3.9072 1.1059 3.6862 2.5839 2.4869 1.4436 3.3891 1.0454 4.2880 2.5277 2.6958 3.1476 3.6252 3.2172 3.1007 3.1469 2.7435 6.6092 1.0571 1.0632 1.0729 3.3050 1.0896 1.1133 1.1517 3.8220 1.1962 1.2591 1.6553 1.4731 3.9612 1.2501 1.9035 1.2481 1.4198 1.3547 1.2293 5.2361 5.1291 1.2671 3.2979 3.0015 1.3800 4.0533 1.0794 3.4042 3.3460 2.8331 2.5361 1.6238 1.5203 2.2106 2.1508 2.8095 2.9665 1.1963 1.9388 1.0953 1.4057 1.4648 1.5041 1.5755 1.7598 1.3923 1.3307 1.3122 1.3228 1.2244 1.0194 1.0457 1.1128 1.3218 1.1170 1.1007 1.1167 1.1113 1.4377 2.7514 1.2546 1.4155 1.4532 1.5302 1.7214 1.6382 1.6437 1.6423 5.4732 1.2170 3.1941 1.0740 1.0740 1.0717 1.0726 1.0672 1.0686 1.0819 1.0882 1.0892 1.0621 1.0704 1.0922 1.0944 1.0969 1.0907 3.1194 6.6608 1.8061 2.1567 1.0585 1.0584 1.0585 1.0586 1.0592 1.0591 1.0594 1.0593 1.0589 1.0587 1.0585 1.0585 1.0364 1.0593 1.0959 1.0965 1.0975 1.0989 1.1005 1.1019 1.1023 1.1036 1.1049 1.1052 1.1050 1.1047 1.1046 1.1007 1.0993 1.0865 1.0865 1.0962 1.0971 1.0447 1.1040 0.0012 0.0004 0.0005 0.0005 0.0011 0.0017 0.0035 0.0061 0.0073 0.0077 0.0135 0.0115 0.0373 0.0359 0.0216 0.0187 0.0264 0.0265 0.0660 0.1068 0.0350 0.1386 0.1283 0.1303 0.0813 0.2393 0.0774 0.3470 0.2285 0.2653 0.3337 0.4107 0.4417 0.4510 0.4784 0.4901 1.5927 0.3204 0.3229 0.3283 1.0230 0.3389 0.3567 0.3879 1.3372 0.4340 0.4923 0.6563 0.5867 1.6240 0.5498 0.8819 0.6080 0.7269 0.7201 0.6598 2.9205 2.9189 0.7389 1.9352 1.7726 0.8345 2.4687 0.6761 2.1580 2.1537 1.8922 1.7279 1.1112 1.0420 1.5221 1.4819 1.9598 2.2052 0.9063 1.5880 0.9092 1.1803 1.2320 1.3096 1.3772 1.5442 1.2571 1.2107 1.2236 1.2464 1.1709 0.9782 1.0108 1.0816 1.2885 1.0938 1.0813 1.1048 1.1006 1.4454 2.7795 1.2869 1.4628 1.5310 1.6346 1.8522 1.7635 1.7776 1.7771 6.1794 1.3769 3.8600 1.3435 1.3437 1.3450 1.3466 1.3440 1.3467 1.3672 1.3817 1.3911 1.3639 1.3753 1.4107 1.4200 1.4279 1.4219 4.2401 9.8275 2.8353 3.4340 5.4142 5.4156 5.4177 5.4222 5.4280 5.4306 5.4391 5.4512 5.4634 5.4739 5.4770 5.4897 5.3870 5.5128 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