Gaussian 09 GINC-KIMIK2031 CBGUSER 000203168 EM64L-G09RevD.01 6-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 308.20359999999977 0 1 AuxInfo=1/0/N:17,15,16,12,10,11,7,9,21,24,13,20,8,18,19,22,14,23,6,5,3,2,4,1/E:(2,3)(5,6)/CRV:9.3,10.3,12.3,14.3,15.3,16.3,17.3,18.3,22.1,23.1/rA:52OO1OO1NNCCCCCCCC3CCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s7;s5;s5;s7;s1s9;s2s6s8;s10;s11;s12;s6;;s18;s18;s3s19s20;s1s4s19;s19s21;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s15;s16;s16;s16;s17;s17;s17;s6;s20;s21;s24;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15136.inp" -scrdir="/scratch/" chk=000203168.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000203168 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 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 3 3 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 15 15 15 16 16 16 17 17 17 18 18 19 19 19 20 20 21 21 24 13 23 14 22 52 23 8 10 11 14 18 48 9 12 25 26 14 27 28 13 29 30 15 31 32 16 33 34 17 35 36 37 38 39 40 41 42 43 44 45 46 47 20 21 22 23 24 22 49 24 50 51 1.4737 1.3658 1.2144 1.349 1.0372 1.2301 1.4922 1.5036 1.5005 1.4133 1.4174 1.0356 1.5325 1.5353 1.1077 1.1077 1.531 1.1146 1.1172 1.5234 1.1091 1.1091 1.5278 1.1114 1.1141 1.5281 1.1114 1.115 1.5266 1.1079 1.1079 1.1028 1.1029 1.0985 1.0962 1.0961 1.0983 1.0962 1.0961 1.0961 1.0961 1.0961 1.404 1.4189 1.4205 1.452 1.4132 1.4041 1.087 1.3813 1.0955 1.0954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 22 8 8 10 14 14 18 9 9 9 12 12 25 5 5 5 14 14 27 7 7 7 13 13 29 5 5 5 15 15 31 5 5 5 16 16 33 7 7 7 17 17 35 1 1 1 9 9 37 2 2 6 10 10 10 39 39 40 11 11 11 42 42 43 12 12 12 45 45 46 6 6 20 22 22 23 18 18 22 18 18 24 3 3 19 1 1 4 19 19 21 1 3 5 5 5 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 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 23 52 10 11 11 18 48 48 12 25 26 25 26 26 14 27 28 27 28 28 13 29 30 29 30 30 15 31 32 31 32 32 16 33 34 33 34 34 17 35 36 35 36 36 9 37 38 37 38 38 6 8 8 39 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 20 21 21 23 24 24 22 49 49 24 50 50 19 20 20 4 19 19 21 51 51 116.3823 112.863 110.6327 111.6583 111.9072 126.7033 116.5748 116.5551 111.2177 110.1169 110.1171 109.7071 109.7067 105.8341 110.879 114.2985 110.3111 107.9785 107.3702 105.6547 110.7294 110.6689 110.6683 109.7173 109.7158 105.199 109.7263 112.6845 108.4432 110.3298 109.0519 106.4837 110.2844 112.7327 107.637 110.3364 109.1368 106.5549 111.5955 109.9005 109.9004 109.7307 109.7306 105.8201 103.043 107.7277 107.793 113.9129 113.9126 109.881 123.2134 121.2653 115.4725 111.2285 112.2581 110.8504 106.9827 107.5702 107.7262 111.2172 112.3592 110.8722 107.0987 107.5306 107.5299 111.6976 111.6979 111.1365 107.3832 107.3432 107.3436 117.045 122.3487 120.6034 119.193 118.132 122.6749 118.7345 122.6524 118.6132 119.7822 119.7632 120.4545 122.8824 115.6677 121.4498 120.8561 113.7418 125.4021 121.2979 118.2937 120.4084 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 23 13 13 52 52 10 10 10 11 11 11 8 8 8 11 11 11 8 8 8 10 10 10 18 18 48 48 14 14 48 48 12 12 12 25 25 25 26 26 26 9 9 9 25 25 25 26 26 26 5 5 27 27 28 28 7 7 7 29 29 29 30 30 30 5 5 5 31 31 31 32 32 32 5 5 5 33 33 33 34 34 34 7 7 7 35 35 35 36 36 36 6 6 21 21 6 6 20 20 23 23 24 24 22 22 24 24 22 22 23 23 18 18 49 49 18 18 50 50 1 1 1 1 1 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 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 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 13 13 13 23 23 22 22 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 18 18 18 18 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 22 22 22 22 24 24 24 24 9 37 38 4 19 19 20 14 27 28 14 27 28 15 31 32 15 31 32 16 33 34 16 33 34 2 8 2 8 20 21 20 21 13 29 30 13 29 30 13 29 30 17 35 36 17 35 36 17 35 36 2 6 2 6 2 6 1 37 38 1 37 38 1 37 38 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 45 46 47 45 46 47 45 46 47 22 49 22 49 24 50 24 50 3 20 3 20 1 4 1 4 21 51 21 51 3 19 3 19 19 51 19 51 179.5101 -59.7674 58.7579 -0.0233 179.9807 0.0288 179.9959 -82.1083 40.2138 159.0826 152.548 -85.13 33.7388 159.787 -76.8524 40.766 -75.0098 48.3507 165.9692 -72.0799 51.739 168.9571 163.2852 -72.8958 44.3222 -0.4473 -177.93 -175.5644 6.953 -177.3924 3.2222 -2.2745 178.3401 179.9984 58.1064 -58.112 58.166 -63.726 -179.9444 -58.1695 179.9386 63.7202 179.9995 -58.0329 58.0321 -57.93 64.0375 -179.8975 57.929 179.8966 -64.0384 148.6035 -33.8603 22.6734 -159.7905 -90.827 86.7092 179.9378 63.5385 -63.585 -57.6138 -174.0131 58.8634 57.4912 -58.9081 173.9684 -52.6556 67.1828 -172.2919 -177.3896 -57.5511 62.9742 65.9901 -174.1715 -53.6462 -52.796 67.2522 -172.3894 -177.9906 -57.9425 62.416 65.249 -174.7029 -54.3444 -60.1458 60.145 179.9999 177.7888 -61.9204 57.9345 61.9195 -177.7897 -57.9348 -179.2334 0.7379 0.1633 -179.8654 179.2218 -0.9147 -0.1422 179.7213 -0.0347 -179.9999 179.9367 -0.0285 -179.976 0.0283 0.054 -179.9417 0.0519 -179.9343 -179.9778 0.0361 179.9544 -0.078 -0.0181 179.9495 0.0318 -179.9823 -179.8307 0.1552 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 275 312 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 52 52 52 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= 20100 NPrTT= 101164 LenC2= 14342 LenP2D= 43486. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 3.58D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 275 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00161 0.00254 0.00299 0.00337 0.00381 0.00393 0.00413 0.00445 0.00456 0.00663 0.00885 0.01382 0.01446 0.01499 0.01593 0.01749 0.01799 0.01887 0.01944 0.02003 0.02035 0.02083 0.02094 0.02156 0.02170 0.02257 0.03070 0.03487 0.03500 0.03666 0.03894 0.03986 0.04281 0.04796 0.04818 0.04860 0.05022 0.05194 0.05325 0.05381 0.05401 0.05461 0.05500 0.05549 0.05563 0.05625 0.05660 0.05704 0.06238 0.08159 0.08322 0.08371 0.09397 0.09436 0.10089 0.11128 0.12075 0.12199 0.12231 0.12849 0.12951 0.13488 0.13770 0.14482 0.15655 0.15961 0.16000 0.16000 0.16000 0.16000 0.16001 0.16006 0.16015 0.16032 0.16044 0.16057 0.17346 0.18102 0.19678 0.21385 0.21842 0.21900 0.21910 0.22026 0.22369 0.22806 0.22952 0.23604 0.23647 0.24000 0.24664 0.24936 0.24989 0.25005 0.26117 0.26360 0.28962 0.29203 0.29426 0.29671 0.29684 0.29909 0.30296 0.31295 0.31768 0.31881 0.32153 0.32198 0.32305 0.32418 0.32507 0.32690 0.32703 0.32819 0.32820 0.32842 0.32847 0.33080 0.33362 0.33374 0.33837 0.33863 0.34021 0.34104 0.34117 0.34120 0.34121 0.34138 0.34158 0.34193 0.34448 0.34764 0.35138 0.35967 0.36584 0.39007 0.40236 0.41012 0.41581 0.42071 0.43249 0.44192 0.44805 0.47380 0.48205 0.51560 0.55765 0.74553 0.79493 0.94434 RFO step: Lambda=-5.27817327D-07. 1 2 3 0.00247850 0.00000256 0.00000000 0.00000125 0.00000013 0.00000013 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 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 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 2.82730 2.61139 2.39225 2.60851 1.93474 2.42600 2.80836 2.83050 2.82346 2.62077 2.66434 1.96897 2.92344 2.92138 2.09762 2.09746 2.92507 2.09932 2.08878 2.88728 2.09194 2.09195 2.90857 2.10961 2.09021 2.90909 2.10982 2.08652 2.91704 2.09552 2.09558 2.08939 2.08913 2.08753 2.08714 2.08851 2.08660 2.08838 2.08890 2.09079 2.09087 2.08882 2.67497 2.70462 2.72160 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2.10983 2.08656 2.91703 2.09551 2.09557 2.08939 2.08913 2.08748 2.08707 2.08851 2.08656 2.08834 2.08890 2.09076 2.09083 2.08878 2.67501 2.70461 2.72154 2.76578 2.68927 2.66414 2.06901 2.64384 2.06163 2.06724 2.03144 1.87702 1.94477 1.98125 1.97973 2.26477 1.91892 2.09939 1.96581 1.91497 1.91415 1.90458 1.90500 1.85606 1.96634 1.97868 1.91759 1.87312 1.86022 1.86115 1.94793 1.91746 1.91711 1.90619 1.90628 1.86705 1.97903 1.92975 1.86996 1.92183 1.89697 1.86155 1.97049 1.93333 1.87686 1.92152 1.89671 1.86071 1.96892 1.90478 1.90531 1.91305 1.91301 1.85528 1.86602 1.89029 1.89161 1.96206 1.96252 1.88892 2.21321 2.12337 1.94610 1.93176 1.96192 1.91831 1.88658 1.88752 1.87534 1.92904 1.95935 1.92217 1.88408 1.89238 1.87465 1.93800 1.93803 1.94447 1.87846 1.88101 1.88111 2.04927 2.13304 2.10087 2.06643 2.07093 2.14582 2.10085 2.11931 2.06302 2.07620 2.08254 2.12445 2.13019 2.06133 2.09166 2.12126 2.00794 2.15398 2.12585 2.06227 2.09506 3.12869 -1.03632 1.00921 -0.00314 3.13853 0.00222 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Force|Maximum Displacement|RMS Displacement| 0.000159 0.000031 0.009901 0.002478 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.152233e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 2 3 3 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 15 15 15 16 16 16 17 17 17 18 18 19 19 19 20 20 21 21 24 13 23 14 22 52 23 8 10 11 14 18 48 9 12 25 26 14 27 28 13 29 30 15 31 32 16 33 34 17 35 36 37 38 39 40 41 42 43 44 45 46 47 20 21 22 23 24 22 49 24 50 51 1.4961 1.3819 1.2659 1.3804 1.0238 1.2838 1.4861 1.4978 1.4941 1.3869 1.4099 1.0419 1.547 1.5459 1.11 1.1099 1.5479 1.1109 1.1053 1.5279 1.107 1.107 1.5391 1.1164 1.1061 1.5394 1.1165 1.1041 1.5436 1.1089 1.1089 1.1057 1.1055 1.1047 1.1045 1.1052 1.1042 1.1051 1.1054 1.1064 1.1064 1.1054 1.4155 1.4312 1.4402 1.4636 1.4231 1.4098 1.0949 1.3991 1.091 1.0939 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 13 22 8 8 10 14 14 18 9 9 9 12 12 25 5 5 5 14 14 27 7 7 7 13 13 29 5 5 5 15 15 31 5 5 5 16 16 33 7 7 7 17 17 35 1 1 1 9 9 37 2 2 6 10 10 10 39 39 40 11 11 11 42 42 43 12 12 12 45 45 46 6 6 20 22 22 23 18 18 22 18 18 24 3 3 19 1 1 4 19 19 21 1 3 5 5 5 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 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 23 52 10 11 11 18 48 48 12 25 26 25 26 26 14 27 28 27 28 28 13 29 30 29 30 30 15 31 32 31 32 32 16 33 34 33 34 34 17 35 36 35 36 36 9 37 38 37 38 38 6 8 8 39 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 20 21 21 23 24 24 22 49 49 24 50 50 19 20 20 4 19 19 21 51 51 116.3905 107.5472 111.4287 113.5154 113.4389 129.7618 109.9463 120.2854 112.6333 109.7187 109.6732 109.123 109.1491 106.3447 112.6642 113.3623 109.868 107.3225 106.5963 106.6311 111.6102 109.8604 109.8447 109.214 109.2219 106.9736 113.3905 110.5706 107.1344 110.1101 108.689 106.6629 112.903 110.7679 107.5332 110.0954 108.6746 106.6148 112.8117 109.1344 109.1665 109.6094 109.6079 106.2998 106.917 108.3067 108.385 112.4145 112.441 108.2276 126.8094 121.6594 111.5048 110.6774 112.412 109.9093 108.0963 108.149 107.4474 110.5218 112.2659 110.1312 107.9508 108.4247 107.411 111.0398 111.0404 111.4095 107.6284 107.7738 107.7792 117.4166 122.2109 120.3724 118.3898 118.6602 122.9499 120.3728 121.4287 118.1983 118.9567 119.3213 121.722 122.0528 118.1102 119.8371 121.5451 115.0483 123.4066 121.8008 118.1587 120.0404 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 23 23 23 13 13 52 52 10 10 10 11 11 11 8 8 8 11 11 11 8 8 8 10 10 10 18 18 48 48 14 14 48 48 12 12 12 25 25 25 26 26 26 9 9 9 25 25 25 26 26 26 5 5 27 27 28 28 7 7 7 29 29 29 30 30 30 5 5 5 31 31 31 32 32 32 5 5 5 33 33 33 34 34 34 7 7 7 35 35 35 36 36 36 6 6 21 21 6 6 20 20 23 23 24 24 22 22 24 24 22 22 23 23 18 18 49 49 18 18 50 1 1 1 1 1 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 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 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 13 13 13 23 23 22 22 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 18 18 18 18 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 22 22 22 22 24 24 24 9 37 38 4 19 19 20 14 27 28 14 27 28 15 31 32 15 31 32 16 33 34 16 33 34 2 8 2 8 20 21 20 21 13 29 30 13 29 30 13 29 30 17 35 36 17 35 36 17 35 36 2 6 2 6 2 6 1 37 38 1 37 38 1 37 38 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 45 46 47 45 46 47 45 46 47 22 49 22 49 24 50 24 50 3 20 3 20 1 4 1 4 21 51 21 51 3 19 3 19 19 51 19 179.1778 -59.4615 57.7418 -0.13 179.8446 0.0331 -179.966 -88.3066 33.8244 153.007 142.1407 -95.7283 23.4543 157.6758 -78.0987 37.7626 -72.7312 51.4943 167.3556 -73.0131 50.982 167.1187 158.4575 -77.5474 38.5894 0.2835 -177.8569 -178.7788 3.0807 -179.1122 1.0204 -0.1329 -180.0003 179.3144 58.019 -59.3908 57.5464 -63.749 178.8412 -58.9166 179.7879 62.3781 179.664 -58.2425 57.5494 -58.231 63.8625 179.6544 57.5986 179.6921 -64.516 165.5377 -16.2113 40.0601 -141.6889 -73.881 104.3699 179.4464 60.7224 -61.7185 -58.8836 -177.6076 59.9515 57.7907 -60.9333 176.6258 -58.2804 62.7024 -177.6731 177.2443 -61.7729 57.8516 60.7435 -178.2736 -58.6492 -59.3528 61.235 -179.1311 176.2832 -63.1291 56.5049 59.8568 -179.5554 -59.9214 -60.0144 59.6965 179.8447 178.1598 -62.1293 58.0189 61.8515 -178.4376 -58.2894 -179.8655 -0.0217 0.0044 179.8482 179.8545 -0.1233 -0.009 -179.9869 -0.1675 179.8315 -180.0307 -0.0316 -179.9938 -0.0198 -0.1369 179.8372 0.0275 179.9104 -179.8291 0.0539 180.0152 0.0161 0.1665 -179.8326 -0.0073 -179.8881 179.97 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 308.20359999999977 AuxInfo=1/0/N:17,15,16,12,10,11,7,9,21,24,13,20,8,18,19,22,14,23,6,5,3,2,4,1/E:(2,3)(5,6)/CRV:9.3,10.3,12.3,14.3,15.3,16.3,17.3,18.3,22.1,23.1/rA:52OO1OO1NNCCCCCCCC3CCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s7;s5;s5;s7;s1s9;s2s6s8;s10;s11;s12;s6;;s18;s18;s3s19s20;s1s4s19;s19s21;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s15;s16;s16;s16;s17;s17;s17;s6;s20;s21;s24;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5517694 0.0634560 0.0597424 -14.01002 -10.02521 -10.00768 -9.97202 -9.95818 -9.95062 -9.93709 -9.93150 -9.92999 -9.91112 -9.90634 -9.90021 -9.89519 -9.89235 -9.89235 -9.88993 -9.88970 -9.88833 -9.87687 -1.02853 -0.98438 -0.97233 -0.94164 -0.86455 -0.84736 -0.77795 -0.73696 -0.71084 -0.70097 -0.69235 -0.68143 -0.67359 -0.63708 -0.62354 -0.59328 -0.57079 -0.56403 -0.55102 -0.53381 -0.52674 -0.52262 -0.51480 -0.49103 -0.47580 -0.46073 -0.44776 -0.44204 -0.43550 -0.42315 -0.41592 -0.41543 -0.40803 -0.40257 -0.39270 -0.39248 -0.38822 -0.38531 -0.38028 -0.37418 -0.36846 -0.36028 -0.35521 -0.34807 -0.34684 -0.34024 -0.33694 -0.33430 -0.32992 -0.32608 -0.32382 -0.31170 -0.30288 -0.30120 -0.29750 -0.29717 -0.29642 -0.29291 -0.28070 -0.27955 -0.26758 -0.25648 -0.23389 -0.21360 -0.20418 -0.19411 -0.18720 -0.07532 -0.02645 -0.02273 0.02966 0.05807 0.06166 0.07307 0.07482 0.08302 0.08641 0.08831 0.09142 0.09483 0.10702 0.10856 0.11140 0.11588 0.12727 0.13122 0.13540 0.13784 0.14209 0.14306 0.14705 0.15418 0.15529 0.15991 0.16058 0.17070 0.17481 0.17675 0.17851 0.18414 0.18521 0.18792 0.18919 0.19308 0.19382 0.19973 0.20450 0.20707 0.20722 0.21704 0.21960 0.22671 0.23564 0.23757 0.23893 0.24704 0.25178 0.25446 0.25928 0.26136 0.26716 0.27482 0.27592 0.27765 0.28036 0.28301 0.29386 0.29774 0.29999 0.30291 0.30465 0.31158 0.31620 0.31851 0.32684 0.33018 0.33584 0.34543 0.34689 0.35021 0.35804 0.36890 0.37250 0.37464 0.37589 0.38776 0.39194 0.40083 0.40377 0.41189 0.41823 0.42434 0.42899 0.43635 0.44000 0.44095 0.44350 0.44943 0.46166 0.47293 0.47857 0.48879 0.49533 0.50111 0.50352 0.50945 0.51862 0.52467 0.53161 0.54377 0.55166 0.56749 0.59084 0.62485 0.63464 0.64134 0.64749 0.66004 0.67073 0.69649 0.69929 0.72484 0.73749 0.74003 0.75134 0.76322 0.78594 0.79592 0.81271 0.83544 0.84691 0.85801 0.86420 0.88245 0.88503 0.89392 0.90369 0.91230 0.93220 0.93859 0.95019 0.96217 0.96614 0.98371 0.98651 0.98829 0.99048 0.99720 1.00080 1.00448 1.01481 1.02714 1.04182 1.04361 1.06502 1.07348 1.08171 1.08241 1.08904 1.09528 1.10211 1.10766 1.12163 1.13182 1.13479 1.14263 1.15559 1.17219 1.17301 1.19481 1.19780 1.20958 1.22815 1.26030 1.29121 1.31274 1.33570 1.34718 1.36403 1.38730 1.42413 1.47330 1.48536 1.50835 1.66772 1.71988 1.75948 1.79142 22.28510 22.43895 22.48688 22.50111 22.51196 22.55061 22.55971 22.57683 22.59266 22.61792 22.62193 22.63663 22.64988 22.66449 22.67723 22.69569 22.73954 22.80493 31.51013 31.52074 41.52161 41.54611 41.55963 41.56688 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 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-0.04966 0.02075 0.01256 0.01566 -0.00110 -0.05644 -0.03848 0.00880 -0.02788 -0.02654 0.03641 0.01607 -0.00419 -0.03747 -0.02470 -0.04054 -0.02434 -0.02176 0.00118 -0.01536 0.05971 -0.00463 0.00331 -0.04068 -0.00201 -0.02492 -0.00418 -0.00847 -0.01051 0.00947 -0.00004 0.03520 0.03779 -0.03053 0.01070 -0.01748 0.00800 -0.05157 0.01167 0.01488 0.03500 0.00665 0.00602 -0.04959 -0.01802 0.02885 -0.06197 0.01798 -0.01614 -0.02743 -0.06228 0.01258 -0.04939 -0.01599 0.03863 0.02118 0.00379 -0.14457 -0.08063 -0.02157 -0.19315 0.05958 0.15928 0.03409 -0.03108 -0.07698 0.01202 -0.04654 0.02379 -0.01912 -0.01349 0.26808 0.02196 0.13356 -0.03458 -0.07528 0.07944 -0.06318 0.14986 0.07772 0.02910 -0.00117 0.06468 -0.05677 -0.12982 0.05694 0.06036 0.12736 -0.08816 -0.07945 0.13406 0.04315 -0.13103 -0.28290 0.02818 0.65861 0.07477 -0.16550 -0.20257 -0.27789 0.00746 -0.13183 0.13761 -0.58431 -0.39078 -0.02946 0.27776 0.07296 0.02458 0.09203 -0.03763 0.03772 -0.06724 0.09055 -0.01797 0.00068 0.41145 0.08121 -0.01274 0.04218 0.02177 0.15384 -0.00591 0.17030 -0.17304 0.04862 0.02114 0.01466 0.07949 0.03767 -0.01021 0.03977 -0.05312 0.01413 0.02408 0.01002 0.24077 -0.59909 -0.13800 -0.00437 0.00403 0.00037 -0.00086 -0.00051 -0.00010 -0.00073 0.00503 -0.00448 0.00231 -0.00055 -0.00022 -0.00016 0.00257 0.00246 -0.00396 -0.00210 0.00106 0.00285 -0.00200 0.00520 -0.03301 0.00019 -0.00508 0.00016 0.00032 -0.00029 -0.00004 -0.00010 0.00002 -0.00039 0.00014 -0.00040 0.00013 0.00080 0.00007 0.00002 -0.00001 -0.00024 -0.00064 0.00086 0.00009 0.00001 0.00008 0.00013 0.00013 0.00000 0.00010 -0.00629 0.00136 -0.00563 0.00430 0.00200 -0.00189 0.00232 -0.00151 0.00620 -0.00003 -0.00201 -0.01860 0.01331 -0.00639 0.00224 0.03277 -0.00097 0.03109 -0.02934 0.05748 -0.03553 -0.06190 -0.00770 0.00829 -0.00183 -0.04685 0.00037 -0.00734 -0.06195 -0.06002 0.03310 -0.00411 -0.00067 -0.00814 -0.02008 0.01724 -0.00931 0.01434 -0.01000 -0.01222 0.01378 0.01989 -0.01518 0.00877 0.01399 0.00212 0.00127 -0.00623 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-0.00583 -0.04985 0.01067 -0.14502 0.03137 -0.31327 -0.13780 -0.26334 0.02480 0.20952 0.29564 -0.25776 0.10855 0.02833 0.31728 0.00713 -0.49612 -0.01350 -0.33869 0.05815 0.23023 -0.10562 -0.27470 -0.39478 -0.47678 -0.00719 -0.07245 0.00945 0.42225 -0.23507 0.02069 -0.41058 -0.30117 -0.36425 1.19154 -0.27285 0.66238 0.15251 0.72766 -0.15956 -1.95657 -0.15404 -0.10021 -0.06844 0.25914 -0.02423 -0.46502 -1.02117 1.03905 0.34656 0.03227 -0.54242 0.02128 0.00309 0.15915 0.23038 -0.99455 -0.12196 -0.22026 -0.00661 -0.00051 0.40074 0.60392 -0.00572 -0.04629 0.55626 0.93702 0.16142 -0.20892 0.16375 0.14610 -0.23225 0.10983 0.25492 0.17693 0.28286 0.02288 0.10774 0.28726 -0.16366 0.13400 -0.10254 0.39327 0.05625 0.00362 -0.00680 -0.02921 0.00165 0.01070 -0.00121 -0.01503 -0.01325 0.03574 -0.01758 -0.00233 -0.00043 0.00198 -0.01253 -0.00754 0.02358 0.00305 -0.02853 0.00547 -0.00371 -0.00101 -0.00563 0.00489 -0.01115 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 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 1 -2.4515 0.3410 0.4052 2.5080 -94.5164 -146.8107 -155.4803 3.9424 1.6925 -7.1000 37.7527 -14.5416 -23.2111 3.9424 1.6925 -7.1000 -108.1082 -162.0137 5.9190 7.7440 -33.2852 24.3664 11.1068 -57.9731 -2.5974 7.1421 -19344.3691 -1262.8822 -1699.8642 -447.2562 289.2777 -463.4726 -250.8720 468.5815 -291.3031 -3645.0393 -3780.7206 -502.8401 -128.3408 163.5886 -96.6315 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 308.20359999999977 AuxInfo=1/0/N:17,15,16,12,10,11,7,9,21,24,13,20,8,18,19,22,14,23,6,5,3,2,4,1/E:(2,3)(5,6)/CRV:9.3,10.3,12.3,14.3,15.3,16.3,17.3,18.3,22.1,23.1/rA:52OO1OO1NNCCCCCCCC3CCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s7;s5;s5;s7;s1s9;s2s6s8;s10;s11;s12;s6;;s18;s18;s3s19s20;s1s4s19;s19s21;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s15;s16;s16;s16;s17;s17;s17;s6;s20;s21;s24;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5706755 0.0625928 0.0590170 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= 270 270 270 270 270 MxSgAt= 52 MxSgA2= 52. 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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= 20100 NPrTT= 101164 LenC2= 14294 LenP2D= 43401. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 3.95D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 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= 268 269 269 269 269 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1111.14377664072 -1111.16283490679 -0.019058266080 -1111.52570992352 -0.362875016721 -1111.52018117245 0.005528751061 -1111.67855334122 -0.158372168760 -1111.70172402101 -0.023170679792 -1111.70289521374 -0.001171192734 -1111.70316897695 -0.000273763212 -1111.70320824848 -0.000039271531 -1111.70321558468 -0.000007336195 -1111.70321918790 -0.000003603222 -1111.70321673310 0.000002454804 -1111.70322136524 -0.000004632145 -1111.70322150848 -0.000000143235 -1111.70322151215 -0.000000003671 -1111.70322151227 -0.000000000120 -1111.70322151232 -0.000000000052 -1111.70322151 17 1.107057470557e+03 -6.544272020691e+03 2.350104828149e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 285054 IEndB= 285054 NGot= 939524096 MDV= 939343595 LenX= 939343595 LenY= 939255538 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. -9.64490319e-01 1.34169457e-01 1.59400342e-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 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.003299511 0.006444688 0.011368832 0.038916177 0.038215710 0.050543305 0.020496016 -0.018424139 -0.034789623 0.012789777 -0.034489945 -0.059909759 -0.009121318 0.005257981 0.011974960 -0.006939787 0.000976151 0.000068069 -0.000227792 0.001808668 0.003075104 -0.003940893 -0.007607387 -0.004139309 0.002443965 -0.001088849 -0.002243332 0.010061883 -0.004243653 -0.003125919 0.002782029 -0.000028313 -0.011605632 0.000521227 0.000419384 0.000516957 -0.003918864 0.004171886 0.007542368 -0.028507955 -0.035585855 -0.046064749 0.000178382 0.002623911 -0.004661289 -0.002044111 -0.004151102 -0.001186767 0.004756893 0.002723927 0.003521213 -0.014248451 -0.000928448 0.003255455 -0.001099337 0.002184940 0.003719812 0.003761008 0.003037634 0.004116301 -0.004864301 0.009214825 0.016515740 -0.004571628 0.002512982 0.004863062 -0.016995899 0.022800354 0.041404189 0.012202116 0.001804530 0.000288402 0.000123478 0.001536285 -0.000745831 0.000466813 -0.001261515 0.001009444 0.001726942 0.000454994 -0.002755474 0.001163375 0.004582436 -0.005438893 0.000836937 -0.000931797 -0.002978756 0.001007058 -0.002069960 -0.002260084 -0.002054890 -0.000710673 0.003214713 -0.003106285 -0.004275230 0.000057978 -0.000265758 0.002567164 0.002787420 0.003807579 -0.001170865 0.005579963 -0.000839992 0.000401964 -0.001026509 -0.000626388 -0.001233958 0.000017590 0.004392031 -0.000355767 -0.001364669 0.004271884 -0.000299916 -0.001380915 0.004171133 -0.001605643 0.000346978 -0.005329232 -0.001143171 -0.001092987 -0.001394685 0.005802370 -0.002288552 0.001960692 0.000605949 -0.004140085 0.001299788 -0.001480364 0.005362173 -0.005529958 -0.002990897 0.001014403 0.001566822 -0.006547426 -0.000218500 0.000418511 0.002958117 -0.006028585 0.003980267 0.003147828 0.004346997 -0.001269666 0.006145647 0.008127988 -0.003292415 -0.002084807 -0.002539948 0.000162033 -0.002621084 -0.004318791 -0.001258005 -0.000523805 -0.000554096 -0.015517698 0.005454245 0.012219639 0.059909759 0.011933716 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1111.72281883674 -1111.72288409161 -0.000065254874 -1111.72301749719 -0.000133405581 -1111.72301640016 0.000001097030 -1111.72301959126 -0.000003191091 -1111.72302267643 -0.000003085178 -1111.72302344824 -0.000000771810 -1111.72302345891 -0.000000010671 -1111.72302345927 -0.000000000360 -1111.72302345934 -0.000000000064 -1111.72302345932 0.000000000014 -1111.72302346 11 1.106241571733e+03 -6.521207165974e+03 2.338917962299e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 285054 IEndB= 285054 NGot= 939524096 MDV= 939343595 LenX= 939343595 LenY= 939255538 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.808781 -18.773680 -18.765946 -18.741353 -14.036608 -14.017345 -10.032952 -10.006222 -9.976200 -9.963885 -9.955568 -9.940551 -9.937182 -9.937087 -9.920921 -9.913990 -9.906292 -9.900335 -9.898373 -9.898227 -9.897955 -9.897895 -9.894436 -9.883239 -1.011779 -0.963777 -0.953356 -0.926687 -0.871248 -0.851586 -0.777375 -0.735882 -0.712870 -0.703971 -0.692844 -0.681759 -0.674976 -0.640282 -0.623739 -0.596415 -0.577289 -0.563746 -0.553466 -0.535153 -0.526484 -0.520491 -0.516490 -0.493688 -0.473833 -0.459462 -0.445260 -0.445045 -0.438748 -0.424268 -0.417870 -0.412999 -0.408767 -0.402978 -0.394293 -0.392280 -0.385437 -0.384786 -0.378666 -0.373287 -0.367875 -0.359716 -0.355810 -0.350471 -0.345810 -0.341100 -0.335624 -0.334169 -0.332078 -0.330840 -0.327098 -0.315351 -0.306668 -0.304455 -0.301554 -0.296440 -0.295263 -0.295210 -0.286386 -0.282248 -0.265335 -0.258248 -0.234973 -0.215298 -0.206225 -0.196873 -0.190026 -0.085160 -0.032894 -0.028114 0.022490 0.046330 0.060778 0.067902 0.074683 0.080253 0.084865 0.086000 0.091960 0.096383 0.102350 0.105655 0.110659 0.118710 0.120630 0.126100 0.130688 0.134537 0.142349 0.142627 0.143905 0.148362 0.152217 0.155950 0.158047 0.163279 0.166365 0.172631 0.174358 0.175019 0.178628 0.178914 0.179677 0.185264 0.188178 0.194804 0.198620 0.199326 0.202747 0.207277 0.217120 0.224419 0.227339 0.233692 0.236620 0.241243 0.245293 0.248362 0.251106 0.257521 0.265076 0.269788 0.272023 0.273144 0.279708 0.284724 0.286371 0.291229 0.293255 0.298433 0.299289 0.303884 0.310709 0.314079 0.321938 0.327265 0.333852 0.339120 0.341063 0.346816 0.347541 0.362662 0.364111 0.368999 0.372258 0.381201 0.383191 0.390131 0.392136 0.405781 0.410093 0.416140 0.420183 0.424378 0.427368 0.432356 0.438729 0.440983 0.452945 0.460962 0.469689 0.475501 0.483443 0.485875 0.494604 0.499754 0.506113 0.513685 0.519996 0.529408 0.535215 0.558184 0.564811 0.615050 0.633744 0.636333 0.645136 0.655265 0.677964 0.688104 0.701119 0.716989 0.735137 0.738539 0.747256 0.756135 0.783995 0.794392 0.816663 0.830569 0.836892 0.844001 0.853682 0.878083 0.882316 0.887195 0.900708 0.911343 0.916727 0.931103 0.946745 0.955774 0.967244 0.973076 0.978832 0.980947 0.992373 0.997741 0.999216 1.003934 1.012494 1.015223 1.039030 1.051305 1.064141 1.068410 1.071730 1.078882 1.081339 1.093988 1.100251 1.104315 1.108602 1.128973 1.131917 1.138665 1.146700 1.149325 1.153106 1.184503 1.189022 1.198059 1.232858 1.244990 1.273974 1.300715 1.327171 1.348352 1.354948 1.386844 1.420501 1.465948 1.477380 1.517337 1.660884 1.709299 1.765970 1.772537 22.275472 22.427002 22.480362 22.493075 22.503129 22.540305 22.554597 22.566784 22.584294 22.608278 22.612597 22.627594 22.636933 22.654170 22.666873 22.681857 22.728034 22.782028 31.510393 31.525034 41.512536 41.550503 41.554440 41.556653 29.115422 29.116059 29.117439 29.117361 22.043549 22.049885 15.956151 15.957468 15.956042 15.957067 15.958813 15.956039 15.959084 15.959238 15.952376 15.954307 15.953028 15.957124 15.953966 15.957010 15.958500 15.957024 15.958899 15.957691 2.457741 2.537313 2.449064 2.826791 2.014952 1.839995 1.627753 1.418933 1.605375 1.395050 1.486356 1.563906 1.704831 1.581446 1.579567 1.625037 1.386381 1.518035 1.593005 1.521943 1.369826 1.549945 1.613835 1.540963 1.530126 1.329011 1.034449 1.135617 1.536678 1.844007 1.283029 1.066103 1.731343 1.069676 1.236266 1.392266 1.498348 1.208459 1.271457 1.269748 1.311380 1.446446 1.237821 1.208868 1.940241 1.180236 1.654513 1.370698 1.379077 1.219009 1.309845 1.307602 1.194945 1.994251 1.162221 1.942142 1.338658 1.631456 1.405652 1.027999 1.757780 2.066604 2.529079 2.155525 1.683893 1.688816 1.951864 1.954501 1.853164 1.868249 1.993887 2.177138 1.227448 1.260354 1.077062 1.130297 0.962745 1.223178 1.663026 1.478827 1.150463 1.422349 1.384449 1.889055 1.484037 1.293857 1.082981 1.159950 1.403597 1.438535 1.565960 1.183501 1.445861 1.154249 1.014958 1.262936 1.406575 1.126671 1.133404 0.890270 1.302864 1.400883 1.205165 1.921088 1.701997 1.655598 1.362677 1.395346 1.422975 1.844263 1.456248 1.439457 1.782203 1.521932 1.519340 1.778317 1.502028 1.512583 1.375227 1.533629 1.413947 1.780220 1.336552 1.224629 1.256485 1.369828 1.348288 1.661274 1.632309 1.159072 1.822252 1.527870 1.556779 1.327984 1.598178 1.778717 1.536026 1.905236 1.916488 1.559432 1.605141 2.159781 2.281948 1.833794 1.550602 2.176051 2.160007 2.083366 2.094148 2.082515 1.771080 1.529586 2.323645 2.136292 2.292307 1.667753 1.799609 2.034357 2.468094 2.463067 2.067142 2.298523 2.448296 2.642881 2.196101 1.428372 1.886719 2.060243 2.871729 1.719927 1.954756 2.552393 2.255777 3.059909 2.191470 2.265244 2.131917 2.146193 2.547229 2.701335 2.318547 2.575698 2.455894 2.564450 2.474946 2.417124 2.319777 2.484416 2.566680 2.701231 2.698702 2.745753 2.911548 3.014733 2.771526 2.870694 3.004711 2.764367 2.701883 2.841812 2.880517 2.749710 3.029297 2.916570 3.084711 2.975734 2.883969 2.822258 2.907343 2.406443 2.932296 2.812966 2.667707 2.722459 2.690353 2.634575 2.585832 2.654180 2.787618 2.574137 2.704235 2.896852 2.576466 2.573136 2.546177 2.728096 2.739786 2.773680 2.924861 2.655853 2.794935 2.688561 2.946608 3.112736 2.862451 2.748461 2.839103 2.774153 2.797636 2.869067 3.326969 2.924294 3.555628 3.969545 5.079009 5.089869 5.131732 5.313103 57.409801 57.407421 57.412435 57.401950 57.406514 57.410598 57.406929 57.406599 57.402212 57.385399 57.400794 57.382801 57.385157 57.383610 57.371220 57.396144 57.399553 57.382663 80.073470 80.070269 105.848586 105.845823 105.839979 105.844454 1.106241571733D+03 PT6674.400S Mon Nov 6 20:48:32 2017 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 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 1.13233 0.85931 0.94709 0.89183 0.99539 1.23753 1.21110 0.17193 0.42520 0.39360 1.13241 0.85926 0.96987 0.83679 1.25306 1.04445 1.12387 0.34800 0.32567 0.31655 1.13223 0.85952 0.94157 0.89158 1.15558 1.22003 1.10241 0.34664 0.45228 0.32407 1.13239 0.85932 0.96037 0.85954 1.28132 1.07411 1.06963 0.44388 0.36542 0.26613 1.15952 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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 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 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 1.13238 0.85929 0.94916 0.90093 0.98307 1.24293 1.19619 0.17682 0.43853 0.39235 1.13252 0.85919 0.97326 0.86053 1.25530 1.03196 1.09114 0.38709 0.35389 0.30291 1.13229 0.85945 0.94651 0.89888 1.16025 1.22708 1.07267 0.32697 0.47374 0.31909 1.13248 0.85925 0.96230 0.88566 1.28162 1.06683 1.04017 0.46307 0.39299 0.26086 1.15942 0.83091 0.82566 0.77019 1.06499 0.96509 0.97220 0.30015 0.13478 0.15554 1.15914 0.83107 0.82422 0.75461 0.99059 1.10511 1.02875 0.15286 0.40357 0.20003 1.17431 0.81427 0.72425 0.61365 0.85243 0.91062 0.88912 0.05309 0.17043 0.14031 1.17430 0.81410 0.72972 0.68121 0.86849 0.95619 0.82621 0.10741 0.23361 0.08717 1.17427 0.81421 0.72472 0.61806 0.86364 0.92045 0.88632 0.06798 0.18321 0.13183 1.17436 0.81425 0.73366 0.62010 0.93881 0.81536 0.86454 0.19303 0.10744 0.06831 1.17435 0.81426 0.73384 0.61816 0.83318 0.83955 0.94886 0.12216 0.04614 0.18789 1.17431 0.81429 0.72465 0.60849 0.85607 0.90936 0.88461 0.04539 0.18349 0.15256 1.17445 0.81411 0.74916 0.62361 0.67569 0.96981 0.92702 0.00868 0.19945 0.12569 1.17455 0.81411 0.79118 0.26191 0.90804 0.75052 0.81836 0.06655 0.15301 0.11410 1.17425 0.81435 0.72615 0.68121 0.92534 0.92197 0.86115 0.22281 0.22225 0.11958 1.17425 0.81435 0.72603 0.68315 0.91823 0.86681 0.92308 0.20882 0.12926 0.22349 1.17426 0.81436 0.72475 0.68559 0.86949 0.91709 0.91361 0.14178 0.22911 0.22216 1.17443 0.81407 0.77023 0.30124 0.83703 0.81095 0.91235 -0.13772 0.11492 -0.15322 1.17420 0.81393 0.73954 0.48047 0.87200 0.87467 0.90821 -0.05305 0.19241 -0.06936 1.17425 0.81408 0.73963 0.57383 0.91695 0.84516 0.89624 0.23321 0.25039 0.17087 1.17431 0.81408 0.74585 0.56193 0.89570 0.81626 0.92760 0.01937 0.22981 0.19222 1.17447 0.81387 0.77422 0.33513 0.95782 0.77914 0.78501 -0.02176 0.15440 0.04426 1.17458 0.81383 0.80043 0.22102 0.88883 0.75419 0.81332 0.04299 0.15247 0.09771 1.17440 0.81394 0.75297 0.58631 0.95234 0.76602 0.88483 0.09353 0.20474 0.09994 0.51291 0.29727 0.51294 0.29676 0.50787 0.24665 0.50998 0.24362 0.51175 0.27718 0.51169 0.27674 0.51267 0.28386 0.51594 0.25433 0.51322 0.28640 0.51735 0.27250 0.51388 0.28828 0.51386 0.28837 0.51276 0.25882 0.51263 0.25832 0.50917 0.26900 0.51210 0.27639 0.50854 0.26894 0.50902 0.26631 0.51191 0.27344 0.50874 0.27286 0.51070 0.27867 0.51069 0.27877 0.51111 0.27020 0.46803 0.16767 0.51010 0.23619 0.50527 0.18824 0.51202 0.22336 0.44431 0.16949 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 O O O O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.271650 -0.247793 -0.416923 -0.345241 -0.178926 -0.449955 -0.342459 -0.478394 -0.384681 -0.329853 -0.318400 -0.353215 -0.267666 0.147675 -0.669050 -0.667462 -0.692220 0.555724 0.066982 -0.614605 -0.377116 0.203437 0.240628 -0.329012 0.189814 0.190295 0.245479 0.246394 0.211070 0.211568 0.203470 0.229732 0.200379 0.210153 0.197844 0.197766 0.228411 0.229048 0.221824 0.211513 0.222519 0.224671 0.214649 0.218394 0.210633 0.210545 0.218688 0.364300 0.253709 0.306486 0.264619 0.386200 0.00000 -9.66272247e-01 6.60296849e-02 1.36936356e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.4560 0.1678 0.0348 2.4620 -86.7815 -146.9046 -161.3616 4.5197 5.8084 -8.5741 44.9011 -15.2221 -29.6790 4.5197 5.8084 -8.5741 -97.5145 -199.8406 -18.5900 14.3468 -42.9131 5.6836 26.0595 -75.6284 -12.3697 15.2139 -19251.4869 -1114.9573 -1908.7219 -384.7644 367.6778 -451.5780 -197.0564 526.0558 -263.2061 -3652.4277 -3887.0725 -505.4346 -136.2597 168.3363 -79.5831 0 -1111.7230235 5.033E-9 3.973E-5 33.3828359,-11.3172277,-22.0656081,3.3602958,4.318407,-6.374625 C01 [X(C18H28N2O4)] -0.9662722 0.0660297 0.0136936 @ -0.000011745 -0.000029638 -0.000085554 -0.000012755 -0.000033296 -0.000024250 -0.000176017 0.000070736 0.000041451 0.000025779 0.000119535 0.000088206 0.000008767 -0.000075167 -0.000054409 0.000015268 0.000046493 0.000022206 0.000034856 -0.000008989 -0.000027554 0.000067010 0.000106957 0.000064845 -0.000060317 0.000006571 0.000009226 -0.000052785 0.000007781 -0.000026322 -0.000059190 0.000031149 0.000016858 -0.000000420 0.000007979 0.000006044 0.000040627 -0.000005997 0.000042050 -0.000031871 0.000025989 -0.000038051 0.000009996 -0.000017569 0.000007667 0.000027428 -0.000015744 -0.000009521 0.000018110 0.000002715 -0.000007872 -0.000003507 -0.000024977 0.000086771 0.000103235 -0.000038878 -0.000115864 -0.000022355 -0.000030249 -0.000116545 0.000032309 0.000017843 -0.000024832 -0.000034698 0.000022131 0.000048156 -0.000051870 0.000017146 0.000006520 -0.000024095 -0.000039431 0.000050171 -0.000003914 -0.000005065 0.000010679 -0.000003588 0.000005967 -0.000001354 0.000036780 -0.000062464 -0.000021813 0.000025216 -0.000026463 0.000037201 0.000002668 -0.000014655 0.000000226 0.000006540 0.000008896 -0.000012753 0.000010943 -0.000003504 0.000008522 0.000012424 0.000015790 0.000007480 -0.000011992 -0.000009836 -0.000009320 -0.000010661 -0.000015063 -0.000005336 0.000005008 -0.000004845 0.000000180 0.000000212 0.000003616 -0.000004266 -0.000006201 -0.000003940 -0.000007646 -0.000015180 0.000001712 0.000004017 -0.000025756 0.000010236 -0.000009229 0.000035438 0.000020199 0.000006280 0.000004567 0.000000763 -0.000007290 -0.000011109 -0.000004939 0.000026160 -0.000007573 0.000003735 -0.000013303 0.000003294 -0.000000978 0.000004775 -0.000006596 0.000021011 0.000001703 -0.000001399 -0.000010459 0.000017584 -0.000008912 -0.000008183 -0.000017824 -0.000024444 0.000006525 0.000006980 0.000012215 0.000009409 0.000034352 -0.000007237 0.000006590 -0.000000140 -0.000004170 0.000022009 0.000001199 0.000151667 -0.000129152 -0.000016459 308.20359999999977 AuxInfo=1/0/N:17,15,16,12,10,11,7,9,21,24,13,20,8,18,19,22,14,23,6,5,3,2,4,1/E:(2,3)(5,6)/CRV:9.3,10.3,12.3,14.3,15.3,16.3,17.3,18.3,22.1,23.1/rA:52OO1OO1NNCCCCCCCC3CCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s7;s5;s5;s7;s1s9;s2s6s8;s10;s11;s12;s6;;s18;s18;s3s19s20;s1s4s19;s19s21;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s15;s16;s16;s16;s17;s17;s17;s6;s20;s21;s24;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000203168 EM64L-G09RevD.01 6-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 150 C1[X(C18H28N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 308.20359999999977 0 1 AuxInfo=1/0/N:17,15,16,12,10,11,7,9,21,24,13,20,8,18,19,22,14,23,6,5,3,2,4,1/E:(2,3)(5,6)/CRV:9.3,10.3,12.3,14.3,15.3,16.3,17.3,18.3,22.1,23.1/rA:52OO1OO1NNCCCCCCCC3CCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s7;s5;s5;s7;s1s9;s2s6s8;s10;s11;s12;s6;;s18;s18;s3s19s20;s1s4s19;s19s21;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s15;s16;s16;s16;s17;s17;s17;s6;s20;s21;s24;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-371.inp" -scrdir="/scratch/" chk=000203168-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000203168 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 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000213 0.000059 0.096233 0.023999 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.634862e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1964.3246116373 296 688 296 91 91 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 52 52 52 1.00e+00 60 F C18H28N2O4 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 0 308.20359999999977 AuxInfo=1/0/N:17,15,16,12,10,11,7,9,21,24,13,20,8,18,19,22,14,23,6,5,3,2,4,1/E:(2,3)(5,6)/CRV:9.3,10.3,12.3,14.3,15.3,16.3,17.3,18.3,22.1,23.1/rA:52OO1OO1NNCCCCCCCC3CCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s7;s5;s5;s7;s1s9;s2s6s8;s10;s11;s12;s6;;s18;s18;s3s19s20;s1s4s19;s19s21;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s15;s16;s16;s16;s17;s17;s17;s6;s20;s21;s24;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5706755 0.0625928 0.0590170 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= 20100 NPrTT= 101164 LenC2= 14294 LenP2D= 43401. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 3.95D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 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= 269 269 270 270 270 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1111.17594208881 -1111.35208394348 -0.176141854678 -1111.47899768335 -0.126913739863 -1110.57420813840 0.904789544947 -1111.64799478840 -1.073786650003 -1111.71786435456 -0.069869566155 -1111.72226336862 -0.004399014062 -1111.72288226189 -0.000618893272 -1111.72293190238 -0.000049640488 -1111.72294465054 -0.000012748160 -1111.72296626336 -0.000021612825 -1111.72297198427 -0.000005720908 -1111.72296889436 0.000003089917 -1111.72297238202 -0.000003487666 -1111.72297250888 -0.000000126862 -1111.72297250980 -0.000000000912 -1111.72297250991 -0.000000000112 -1111.72297250996 -0.000000000054 -1111.72297251 18 1.106241733124e+03 -6.521206759795e+03 2.338917442524e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 285550 IEndB= 285550 NGot= 939524096 MDV= 939343099 LenX= 939343099 LenY= 939255042 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= 52. Will process 53 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11 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= 939523276 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= 580000000 NMat= 159 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= 159 NMatS0= 159 NMatT0= 0 NMatD0= 159 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 156 vectors produced by pass 0 Test12= 1.87D-14 1.00D-09 XBig12= 6.26D+02 1.68D+01. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 1.87D-14 1.00D-09 XBig12= 2.11D+02 2.40D+00. 156 vectors produced by pass 2 Test12= 1.87D-14 1.00D-09 XBig12= 8.77D-01 8.90D-02. 155 vectors produced by pass 3 Test12= 1.87D-14 1.00D-09 XBig12= 5.50D-04 1.55D-03. 86 vectors produced by pass 4 Test12= 1.87D-14 1.00D-09 XBig12= 6.27D-08 1.85D-05. 8 vectors produced by pass 5 Test12= 1.87D-14 1.00D-09 XBig12= 4.96D-12 1.79D-07. 2 vectors produced by pass 6 Test12= 1.87D-14 1.00D-09 XBig12= 1.40D-15 3.04D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 719 with 159 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 250.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 369.599 22.435 229.488 1.354 -2.385 151.662 530.025 58.949 495.330 1.545 -13.789 236.673 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5672.700S Mon Nov 6 21:12:31 2017 -18.80878 -18.77369 -18.76596 -18.74135 -14.03662 -14.01734 -10.03296 -10.00622 -9.97621 -9.96390 -9.95556 -9.94055 -9.93718 -9.93708 -9.92093 -9.91400 -9.90631 -9.90033 -9.89838 -9.89822 -9.89795 -9.89789 -9.89443 -9.88324 -1.01178 -0.96378 -0.95336 -0.92669 -0.87125 -0.85159 -0.77738 -0.73588 -0.71287 -0.70397 -0.69284 -0.68176 -0.67498 -0.64028 -0.62374 -0.59642 -0.57729 -0.56375 -0.55347 -0.53515 -0.52648 -0.52049 -0.51649 -0.49370 -0.47384 -0.45946 -0.44526 -0.44504 -0.43875 -0.42427 -0.41787 -0.41300 -0.40877 -0.40298 -0.39429 -0.39229 -0.38544 -0.38479 -0.37867 -0.37329 -0.36788 -0.35972 -0.35581 -0.35047 -0.34581 -0.34110 -0.33563 -0.33417 -0.33208 -0.33084 -0.32710 -0.31535 -0.30667 -0.30445 -0.30155 -0.29645 -0.29526 -0.29522 -0.28638 -0.28225 -0.26534 -0.25825 -0.23498 -0.21530 -0.20623 -0.19688 -0.19003 -0.08517 -0.03290 -0.02812 0.02248 0.04634 0.06077 0.06790 0.07469 0.08025 0.08487 0.08601 0.09196 0.09637 0.10236 0.10565 0.11066 0.11870 0.12062 0.12610 0.13069 0.13454 0.14234 0.14263 0.14390 0.14836 0.15222 0.15595 0.15805 0.16329 0.16637 0.17263 0.17436 0.17502 0.17863 0.17891 0.17968 0.18526 0.18819 0.19479 0.19862 0.19932 0.20275 0.20727 0.21711 0.22437 0.22733 0.23369 0.23659 0.24124 0.24526 0.24830 0.25108 0.25752 0.26506 0.26977 0.27199 0.27314 0.27963 0.28473 0.28634 0.29123 0.29323 0.29843 0.29930 0.30390 0.31070 0.31406 0.32193 0.32725 0.33384 0.33912 0.34105 0.34678 0.34752 0.36266 0.36411 0.36897 0.37225 0.38119 0.38316 0.39013 0.39211 0.40576 0.41006 0.41611 0.42017 0.42439 0.42736 0.43234 0.43872 0.44096 0.45295 0.46093 0.46970 0.47550 0.48345 0.48587 0.49461 0.49976 0.50613 0.51371 0.52000 0.52941 0.53520 0.55817 0.56481 0.61505 0.63376 0.63633 0.64515 0.65527 0.67803 0.68809 0.70115 0.71696 0.73512 0.73850 0.74725 0.75615 0.78400 0.79436 0.81666 0.83055 0.83689 0.84396 0.85368 0.87809 0.88231 0.88717 0.90071 0.91134 0.91669 0.93109 0.94673 0.95576 0.96723 0.97308 0.97883 0.98093 0.99237 0.99772 0.99920 1.00393 1.01247 1.01521 1.03903 1.05129 1.06413 1.06841 1.07173 1.07888 1.08132 1.09398 1.10025 1.10426 1.10860 1.12897 1.13191 1.13866 1.14669 1.14930 1.15296 1.18450 1.18900 1.19804 1.23281 1.24488 1.27397 1.30069 1.32714 1.34831 1.35494 1.38685 1.42046 1.46592 1.47732 1.51734 1.66089 1.70930 1.76599 1.77254 22.27546 22.42700 22.48037 22.49308 22.50311 22.54031 22.55460 22.56677 22.58428 22.60828 22.61260 22.62760 22.63694 22.65417 22.66688 22.68184 22.72802 22.78201 31.51039 31.52503 41.51253 41.55050 41.55444 41.55665 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 O O O O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.271579 -0.247892 -0.416904 -0.345167 -0.178838 -0.449885 -0.342481 -0.478411 -0.384667 -0.329732 -0.318365 -0.353164 -0.267553 0.147926 -0.669074 -0.667389 -0.692250 0.555520 0.066913 -0.614443 -0.377135 0.203460 0.240361 -0.328935 0.189807 0.190299 0.245475 0.246364 0.211069 0.211556 0.203443 0.229681 0.200334 0.210136 0.197827 0.197744 0.228378 0.229035 0.221827 0.211509 0.222510 0.224650 0.214614 0.218366 0.210642 0.210546 0.218696 0.364238 0.253689 0.306456 0.264593 0.386204 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 O O O O N N C C C C C C C C C C C C C C C C C C -0.271579 -0.247892 -0.030700 -0.345167 -0.178838 -0.085648 0.037625 0.013428 0.037958 0.103392 0.092105 0.042408 0.189860 0.147926 -0.013228 -0.009760 -0.052366 0.555520 0.066913 -0.360754 -0.070679 0.203460 0.240361 -0.064342 0.00000 -9.62222917e-01 -1.20884606e-02 1.10716181e-01 3.69599207e+02 2.24353275e+01 2.29487515e+02 1.35415715e+00 -2.38453438e+00 1.51662089e+02 -7.5065 -5.2101 -0.0010 0.0005 0.0012 5.4016 7.5516 22.3348 26.2616 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 5.9425 21.9216 25.9978 32.6861 38.3369 41.4573 52.4438 74.2586 82.1827 84.3405 91.9139 104.8895 107.9512 114.9592 144.5232 159.4824 175.1243 181.6189 197.8206 215.7030 229.7353 244.0481 254.6090 265.2057 283.8106 291.6928 317.4736 330.1485 354.5931 392.0840 400.2073 430.6515 445.9433 456.4751 473.0165 511.4460 514.9979 564.8886 572.1963 575.4454 630.2775 679.9714 684.3393 729.5392 749.3490 751.8689 762.9188 785.0110 794.6368 797.8612 810.3691 841.9316 851.2518 861.1290 870.7550 873.1107 892.3612 895.5179 921.6428 932.9129 964.6824 979.9224 988.1964 994.8851 996.8446 1018.8538 1062.7414 1067.0383 1070.1529 1073.2266 1078.6358 1088.7301 1110.6466 1126.5815 1143.7696 1147.8998 1157.5011 1168.5542 1195.7909 1200.7604 1202.2284 1229.9574 1248.0325 1250.7515 1256.6047 1276.0198 1281.5066 1281.9631 1288.0781 1291.5890 1311.2218 1318.1228 1330.5424 1350.3626 1356.9168 1364.5745 1370.1384 1380.5579 1390.6701 1391.8328 1393.7406 1394.7158 1431.9957 1449.0052 1466.5857 1466.6839 1466.9829 1468.7083 1473.7051 1474.2742 1477.4967 1478.7394 1482.8614 1483.4320 1487.8512 1490.2129 1493.1560 1505.2550 1565.3511 1575.6942 1626.0793 1655.7362 2894.8741 2900.8096 2957.7737 2958.0718 2970.6470 2971.9782 2973.1085 2985.9802 2986.9865 2990.8164 2998.2747 3004.3768 3024.9805 3029.0495 3046.0906 3046.9711 3049.3125 3069.3285 3073.4486 3078.8734 3080.7690 3084.4743 3086.9725 3090.7568 3152.9313 3165.0717 3197.3344 3230.2462 4.1343 3.4111 4.0198 3.8999 2.0304 2.8637 3.5185 4.0040 3.1829 2.8417 2.1731 2.3049 3.0173 3.0884 4.9203 2.7752 3.8382 2.5429 1.5349 2.0378 1.1062 5.5377 3.3601 4.1033 2.2390 3.1669 5.3136 3.0593 4.5480 4.2200 3.5112 5.0000 2.6729 3.0067 3.9958 4.8361 4.3956 4.2424 4.6411 5.2441 7.1496 5.9146 3.5258 1.0694 3.2478 2.7203 1.1207 3.2501 1.9645 1.3180 2.4033 1.1800 1.5146 1.2049 1.5474 2.7767 1.8762 3.1775 3.5035 1.2542 1.1598 2.7911 2.0292 1.3084 2.4420 3.7003 3.7505 2.8994 2.6133 1.8920 2.8433 2.1575 1.9529 2.6107 1.6371 1.4619 1.9462 2.4138 1.6223 2.2120 1.4379 1.8268 1.3506 1.3005 1.2261 2.0814 1.1018 1.1996 1.1957 1.0846 2.5200 1.3767 1.3938 1.6285 1.7201 1.3258 1.3891 2.4705 1.2737 1.2493 1.2601 3.1319 4.2683 1.0830 1.0798 1.0578 1.0727 1.0657 1.0670 1.0742 1.0428 1.0551 1.1006 1.0890 1.4126 1.0973 1.5188 2.5265 5.7978 3.7481 7.0839 5.2225 1.0714 1.0705 1.0587 1.0665 1.0589 1.0678 1.0381 1.0359 1.0360 1.0598 1.0991 1.0566 1.1028 1.0903 1.0894 1.1041 1.0938 1.1013 1.0992 1.1080 1.0984 1.0984 1.1003 1.1005 1.0921 1.0902 1.0959 1.0769 0.0001 0.0010 0.0016 0.0025 0.0018 0.0029 0.0057 0.0130 0.0127 0.0119 0.0108 0.0149 0.0207 0.0240 0.0606 0.0416 0.0694 0.0494 0.0354 0.0559 0.0344 0.1943 0.1283 0.1700 0.1063 0.1588 0.3155 0.1965 0.3369 0.3822 0.3313 0.5464 0.3132 0.3691 0.5267 0.7453 0.6869 0.7976 0.8953 1.0231 1.6734 1.6112 0.9729 0.3353 1.0745 0.9061 0.3843 1.1801 0.7309 0.4943 0.9299 0.4928 0.6467 0.5264 0.6913 1.2471 0.8803 1.5014 1.7534 0.6431 0.6359 1.5791 1.1675 0.7630 1.4297 2.2631 2.4957 1.9450 1.7633 1.2839 1.9490 1.5068 1.4193 1.9522 1.2618 1.1349 1.5363 1.9420 1.3667 1.8791 1.2245 1.6282 1.2394 1.1987 1.1407 1.9967 1.0661 1.1615 1.1689 1.0661 2.5527 1.4093 1.4538 1.7495 1.8660 1.4545 1.5364 2.7742 1.4513 1.4259 1.4422 3.5895 5.1569 1.3398 1.3683 1.3407 1.3601 1.3544 1.3653 1.3756 1.3412 1.3593 1.4259 1.4120 1.8425 1.4358 1.9951 3.3727 8.3702 5.4829 11.0358 8.4355 5.2900 5.3073 5.4571 5.4981 5.5058 5.5568 5.4065 5.4417 5.4459 5.5854 5.8212 5.6191 5.9457 5.8940 5.9556 6.0394 5.9921 6.1126 6.1178 6.1883 6.1423 6.1573 6.1780 6.1941 6.3967 6.4344 6.6011 6.6207 0.7332 0.2212 0.4971 0.1324 0.6126 0.1411 1.4348 3.2358 1.7521 0.8556 1.6670 1.1322 0.5062 1.0173 1.0161 1.3013 3.2692 4.5630 0.5202 3.1265 0.0056 0.8111 3.1204 4.2127 1.0719 4.3643 0.4501 0.7771 26.9465 7.1728 0.7571 36.7513 3.4352 5.8596 8.0507 3.2767 10.2372 3.8087 13.3150 1.6451 0.1020 15.1550 16.2423 10.6969 0.4239 23.5712 0.0048 1.7396 9.1748 3.1535 1.0871 0.5051 1.6520 186.9512 3.3124 14.0553 12.7808 10.6014 19.5394 66.6367 1.1321 16.1417 18.2343 1.0502 9.8523 0.1991 290.9442 58.2451 0.9784 22.2341 79.2228 6.4421 21.8179 1.0029 137.4366 0.7090 23.6178 5.5152 94.7514 21.1902 0.5858 106.4191 23.6496 8.6558 1.0130 498.3239 0.3702 3.1670 20.6940 0.6229 16.8231 18.6112 6.9637 398.6505 174.1130 2.1641 12.1579 193.0664 20.0535 17.0021 19.1747 75.6744 79.2215 2.7806 1.5306 20.9853 0.2408 11.2187 37.8104 5.7890 12.9750 10.1007 7.3534 35.2070 70.9683 34.1517 74.7987 516.0205 81.6548 176.9277 305.3445 376.8866 26.2291 182.8429 10.1198 50.4603 42.3781 407.7462 5.3360 23.0621 17.5581 20.1121 1.2139 41.5121 15.8909 11.9667 6.3400 10.9417 12.6874 55.2351 50.0874 88.0952 40.2394 42.0800 78.7906 36.4977 6.4628 2.1256 4.5931 459.4742 8 8 8 8 7 7 6 6 6 6 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