Gaussian 09 GINC-KIMIK2071 CBGUSER 000299099 EM64L-G09RevD.01 20-Apr-2018 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 314.2295999999998 0 1 AuxInfo=1/0/N:8,9,12,13,24,25,20,22,21,23,16,18,17,19,6,7,14,15,11,5,10,4,3,2,1/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12,13,14)(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,23.1/rA:52OOO1NCCCCCCC3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s1s5;s5;s5;s2;s1s3s10;s4;s4;s10;s10;s14;s15;s14;s15;s16;s17;s18;s19;s20s22;s21s23;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s12;s12;s12;s13;s13;s13;s16;s17;s18;s19;s2;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24771.inp" -scrdir="/scratch/" chk=000299099.chk nprocshared=4 mem=3GB #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 000299099 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 4 4 4 5 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 10 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 25 7 11 10 46 11 6 12 13 6 7 8 9 26 27 28 29 30 31 32 33 34 35 11 14 15 36 37 38 39 40 41 16 18 17 19 20 42 21 43 22 44 23 45 24 47 25 48 24 49 25 50 51 52 1.4645 1.3685 1.4329 0.9903 1.2058 1.4988 1.493 1.4928 1.5587 1.5525 1.5362 1.5323 1.1095 1.1113 1.1025 1.1045 1.1009 1.0941 1.093 1.0988 1.0951 1.0951 1.5527 1.519 1.5234 1.0995 1.1021 1.1018 1.1024 1.1018 1.0994 1.4019 1.402 1.4013 1.4014 1.3971 1.0931 1.3974 1.0928 1.3974 1.0927 1.3973 1.0922 1.3988 1.0887 1.3988 1.0892 1.3983 1.0885 1.3986 1.0888 1.0885 1.0888 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 10 6 6 12 6 6 6 7 7 8 4 4 4 5 5 26 1 1 1 5 5 28 5 5 5 30 30 31 5 5 5 33 33 34 2 2 2 11 11 14 1 1 3 4 4 4 36 36 37 4 4 4 39 39 40 10 10 16 10 10 17 14 14 20 15 15 21 14 14 22 15 15 23 16 16 24 17 17 25 18 18 24 19 19 25 20 20 22 21 21 23 1 2 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 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 11 46 12 13 13 7 8 9 8 9 9 5 26 27 26 27 27 5 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 11 14 15 14 15 15 3 10 10 36 37 38 37 38 38 39 40 41 40 41 41 16 18 18 17 19 19 20 42 42 21 43 43 22 44 44 23 45 45 24 47 47 25 48 48 24 49 49 25 50 50 22 51 51 23 52 52 118.4588 110.7569 111.2559 111.2634 110.3259 107.9527 110.757 110.9713 106.9447 109.7085 110.3888 109.6773 111.8394 112.3813 108.9778 108.3299 105.473 109.017 102.0685 109.5863 113.2919 112.1707 110.1959 109.6993 112.0256 112.4387 107.1167 107.0121 108.2878 110.3996 111.7622 111.9127 107.3276 107.6496 107.5763 108.1942 105.5717 110.3042 112.0831 109.1731 111.4189 123.2124 107.7607 128.9973 115.104 108.8135 108.9366 108.1483 108.5454 106.9974 109.0383 108.7787 115.0657 107.0424 108.3841 108.2421 120.5822 119.3664 120.0354 121.1533 118.8381 119.9905 119.7908 120.313 119.8895 119.8168 120.4762 119.7062 119.8804 119.6899 120.4282 119.9633 119.5458 120.4884 120.2309 119.7212 120.0477 120.2175 119.7547 120.0275 120.1325 119.7939 120.0735 120.0832 119.8567 120.0591 119.9297 120.0186 120.0516 119.9233 120.0217 120.0542 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 7 7 46 46 46 12 12 12 13 13 13 6 6 6 13 13 13 6 6 6 12 12 12 7 7 7 8 8 8 9 9 9 6 6 6 8 8 8 9 9 9 6 6 6 7 7 7 9 9 9 6 6 6 7 7 7 8 8 8 2 2 14 14 15 15 2 2 11 11 15 15 2 2 11 11 14 14 10 10 18 18 10 10 16 16 10 10 19 19 10 10 17 17 14 14 42 42 15 15 43 43 14 14 44 44 15 15 45 45 16 16 47 47 17 17 48 48 18 18 49 49 19 19 50 50 1 1 1 1 1 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 7 7 7 11 11 10 10 10 6 6 6 6 6 6 12 12 12 12 12 12 13 13 13 13 13 13 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 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 24 24 24 24 25 25 25 25 5 28 29 3 10 11 14 15 5 26 27 5 26 27 36 37 38 36 37 38 39 40 41 39 40 41 4 26 27 4 26 27 4 26 27 1 28 29 1 28 29 1 28 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 1 3 1 3 1 3 16 18 16 18 16 18 17 19 17 19 17 19 20 42 20 42 22 44 22 44 21 43 21 43 23 45 23 45 24 47 24 47 25 48 25 48 24 49 24 49 25 50 25 50 22 51 22 51 23 52 23 52 20 51 20 51 21 52 21 52 -104.1136 135.7947 19.0001 -2.4231 175.7584 -49.2334 -169.3928 70.1215 121.5973 0.5737 -117.8415 -114.9452 124.0313 5.616 62.8044 -175.6616 -59.3414 -61.1865 60.3475 176.6677 57.5833 173.9939 -64.4029 -178.4301 -62.0195 59.5837 -178.9984 -56.2628 58.013 -62.227 60.5086 174.7844 60.7478 -176.5166 -62.2407 -54.7435 58.1582 -176.2998 -173.9637 -61.0621 64.48 66.3003 179.202 -55.2559 60.8528 179.6735 -58.0989 178.2439 -62.9355 59.2922 -62.4587 56.3619 178.5895 -64.0653 55.3153 176.0492 176.7294 -63.8899 56.8439 59.1216 178.5023 -60.7639 22.1294 -159.8282 138.1242 -43.8334 -97.9367 80.1056 163.4921 -17.9633 45.9203 -135.5351 -76.7545 101.7902 -158.6908 22.8522 -39.9317 141.6113 84.3983 -94.0588 178.4401 -2.5038 -0.0948 178.9613 -178.5131 1.937 0.0397 -179.5103 -179.2346 0.4282 -0.7952 178.8677 179.2959 -0.1371 0.8205 -178.6125 0.0033 179.8806 -179.0569 0.8204 0.2589 -179.9502 -179.4066 0.3843 0.1073 -179.8723 179.6539 -0.3257 -0.3078 -179.9457 179.1197 -0.5181 0.1433 -179.9619 -179.7336 0.1612 0.2532 179.9372 -179.5372 0.1468 -0.1987 179.9066 179.7808 -0.1139 -0.2287 -179.9126 179.4084 -0.2755 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 283 312 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= 20910 NPrTT= 105717 LenC2= 18146 LenP2D= 55841. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 7.86D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 283 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00076 0.00243 0.00283 0.00298 0.00334 0.00388 0.00443 0.00459 0.00506 0.00729 0.00761 0.01055 0.01427 0.01514 0.01559 0.01986 0.02074 0.02091 0.02095 0.02099 0.02106 0.02107 0.02108 0.02111 0.02111 0.02113 0.02117 0.02117 0.02119 0.02126 0.02192 0.02253 0.04098 0.04367 0.04533 0.04747 0.05133 0.05359 0.05365 0.05430 0.05479 0.05664 0.05688 0.05755 0.06801 0.06818 0.06841 0.07181 0.07276 0.07817 0.08192 0.09342 0.11601 0.13020 0.13881 0.13932 0.14519 0.15103 0.15682 0.15908 0.15991 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16002 0.16003 0.16009 0.16018 0.16027 0.16043 0.16071 0.16135 0.16156 0.16526 0.17290 0.18618 0.18805 0.19661 0.20859 0.21883 0.21998 0.22007 0.22031 0.22371 0.23513 0.23706 0.25365 0.25717 0.26235 0.26492 0.27126 0.27246 0.28601 0.29163 0.29297 0.29700 0.31007 0.31169 0.32543 0.32594 0.32924 0.32996 0.33159 0.33329 0.33436 0.33462 0.33491 0.33537 0.33587 0.33626 0.33743 0.33790 0.33972 0.34267 0.34304 0.34425 0.34530 0.34555 0.34560 0.34766 0.34908 0.34947 0.34957 0.34971 0.34986 0.35029 0.35864 0.38204 0.40597 0.41735 0.41781 0.41865 0.42476 0.45270 0.45572 0.45610 0.45815 0.45908 0.46089 0.46411 0.48022 0.49519 0.52275 0.96189 RFO step: Lambda=-7.37321658D-08. 1 2 3 0.00158421 0.00000146 0.00000000 0.00000079 0.00000012 0.00000012 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 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 D122 D123 D124 D125 D126 D127 D128 2.83275 2.64128 2.76978 1.87755 2.35572 2.80274 2.78715 2.78831 2.95773 2.92033 2.93022 2.92363 2.10222 2.09717 2.08776 2.08765 2.08595 2.08976 2.09334 2.08602 2.08936 2.08951 2.94511 2.91916 2.93914 2.11642 2.08947 2.08592 2.08471 2.08952 2.11583 2.67612 2.67451 2.67788 2.67856 2.66743 2.06708 2.67208 2.07057 2.67098 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2.09825 2.10086 2.08407 2.09810 2.07209 2.11292 2.10117 2.07077 2.11122 2.09998 2.08784 2.09536 2.10119 2.08600 2.09600 2.09982 2.08786 2.09550 2.09946 2.08893 2.09480 2.08541 2.09803 2.09975 2.08499 2.09912 2.09908 -1.93564 2.24563 0.19934 0.00290 3.10814 -0.57633 -2.65656 1.50515 2.00026 -0.11863 -2.15915 -1.97460 2.18969 0.14917 1.19700 -2.98258 -0.91698 -1.12644 0.97717 3.04277 0.90112 2.96765 -1.21155 -3.05783 -0.99129 1.11268 -3.10554 -0.97080 1.03642 -1.06564 1.06911 3.07633 1.04631 -3.10213 -1.09492 -1.06897 0.95807 3.11396 -3.14063 -1.11359 1.04230 1.05865 3.08569 -1.04161 1.00784 3.08914 -1.08062 3.07401 -1.12787 0.98555 -1.11240 0.96890 3.08232 -1.05517 1.03422 3.13991 3.11234 -1.08146 1.02423 1.05791 -3.13589 -1.03019 0.37543 -2.80358 2.42766 -0.75135 -1.71836 1.38581 -2.93882 0.21812 1.26635 -1.85990 -0.83862 2.31832 -2.63706 0.53628 -0.54495 2.62839 1.57211 -1.53773 -3.12302 0.01992 0.00329 -3.13696 3.12873 -0.02547 0.00227 3.13126 -3.11244 0.02925 -0.00308 3.13860 3.11042 -0.03745 -0.00069 3.13463 -0.00527 3.13906 3.13499 -0.00387 0.00456 -3.13729 -3.13712 0.00422 -0.00589 3.13590 -3.13458 0.00721 0.00302 -3.13746 -3.13215 0.01056 0.00165 -3.13754 3.14050 0.00131 -0.00223 3.13962 3.13963 -0.00171 0.00391 -3.14008 -3.13788 0.00131 -0.00156 3.13978 3.13892 -0.00293 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000056 0.000011 0.009939 0.001584 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.951198e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 1 2 2 3 4 4 4 5 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 10 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 25 7 11 10 46 11 6 12 13 6 7 8 9 26 27 28 29 30 31 32 33 34 35 11 14 15 36 37 38 39 40 41 16 18 17 19 20 42 21 43 22 44 23 45 24 47 25 48 24 49 25 50 51 52 1.499 1.3977 1.4657 0.9936 1.2466 1.4831 1.4749 1.4755 1.5652 1.5454 1.5506 1.5471 1.1124 1.1098 1.1048 1.1047 1.1038 1.1059 1.1077 1.1039 1.1056 1.1057 1.5585 1.5448 1.5553 1.12 1.1057 1.1038 1.1032 1.1057 1.1197 1.4161 1.4153 1.4171 1.4174 1.4115 1.0939 1.414 1.0957 1.4134 1.0927 1.4113 1.094 1.4143 1.0958 1.4126 1.0959 1.413 1.096 1.4148 1.096 1.096 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 10 6 6 12 6 6 6 7 7 8 4 4 4 5 5 26 1 1 1 5 5 28 5 5 5 30 30 31 5 5 5 33 33 34 2 2 2 11 11 14 1 1 3 4 4 4 36 36 37 4 4 4 39 39 40 10 10 16 10 10 17 14 14 20 15 15 21 14 14 22 15 15 23 16 16 24 17 17 25 18 18 24 19 19 25 20 20 22 21 21 23 1 2 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 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 11 46 12 13 13 7 8 9 8 9 9 5 26 27 26 27 27 5 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 11 14 15 14 15 15 3 10 10 36 37 38 37 38 38 39 40 41 40 41 41 16 18 18 17 19 19 20 42 42 21 43 43 22 44 44 23 45 45 24 47 47 25 48 48 24 49 49 25 50 50 22 51 51 23 52 52 118.3188 107.2048 114.5489 114.4558 112.6287 109.2725 109.7645 110.4364 106.8547 110.8005 109.6424 113.6521 109.8605 110.0932 108.2289 108.2915 106.4411 111.3869 104.3589 107.8313 111.4896 111.248 110.2593 108.7444 111.3099 111.8229 108.3148 108.4004 108.1479 109.1218 111.7155 111.0168 108.2897 108.5884 108.0199 109.6258 107.2322 109.7813 109.8438 108.6295 111.7095 123.9883 109.6191 126.3551 113.5407 109.6639 110.0769 107.7058 107.9341 107.7281 110.0377 109.6605 113.4508 107.7924 107.9468 107.7713 120.7922 119.7748 119.4275 123.0949 117.6322 119.2479 120.2404 120.2256 119.534 120.2217 120.3711 119.4072 120.2138 118.7234 121.0589 120.3888 118.6441 120.9661 120.322 119.624 120.0538 120.39 119.5171 120.093 120.3108 119.6255 120.0637 120.2913 119.6858 120.0228 119.4844 120.207 120.3085 119.4599 120.2719 120.2682 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 7 7 46 46 46 12 12 12 13 13 13 6 6 6 13 13 13 6 6 6 12 12 12 7 7 7 8 8 8 9 9 9 6 6 6 8 8 8 9 9 9 6 6 6 7 7 7 9 9 9 6 6 6 7 7 7 8 8 8 2 2 14 14 15 15 2 2 11 11 15 15 2 2 11 11 14 14 10 10 18 18 10 10 16 16 10 10 19 19 10 10 17 17 14 14 42 42 15 15 43 43 14 14 44 44 15 15 45 45 16 16 47 47 17 17 48 48 18 18 49 49 19 19 50 1 1 1 1 1 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 7 7 7 11 11 10 10 10 6 6 6 6 6 6 12 12 12 12 12 12 13 13 13 13 13 13 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 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 24 24 24 24 25 25 25 5 28 29 3 10 11 14 15 5 26 27 5 26 27 36 37 38 36 37 38 39 40 41 39 40 41 4 26 27 4 26 27 4 26 27 1 28 29 1 28 29 1 28 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 1 3 1 3 1 3 16 18 16 18 16 18 17 19 17 19 17 19 20 42 20 42 22 44 22 44 21 43 21 43 23 45 23 45 24 47 24 47 25 48 25 48 24 49 24 49 25 50 25 50 22 51 22 51 23 52 23 52 20 51 20 51 21 52 21 -110.8455 128.7325 11.4862 0.1492 178.0465 -32.9689 -152.1739 86.2841 114.6399 -6.7795 -123.6881 -113.1063 125.4742 8.5656 68.5758 -170.8962 -52.5445 -64.5412 55.9868 174.3386 51.6473 170.052 -69.3989 -175.1905 -56.7858 63.7632 -177.9338 -55.6085 59.3971 -61.0601 61.2651 176.2708 59.9422 -177.7325 -62.7269 -61.2742 54.8564 178.386 -179.9753 -63.8447 59.6849 60.6307 176.7612 -59.7091 57.7492 176.9955 -61.9174 176.1296 -64.6241 56.463 -63.7305 55.5157 176.6028 -60.4623 59.2471 179.8923 178.317 -61.9736 58.6716 60.6127 -179.6779 -59.0328 21.4998 -160.6651 139.0845 -43.0803 -98.4593 79.3758 -168.4308 12.4234 72.5046 -106.6412 -48.1075 132.7467 -151.2293 30.6059 -31.367 150.4682 89.9514 -88.2134 -178.9586 1.1148 0.1902 -179.7364 179.283 -1.4363 0.1255 179.4061 -178.3153 1.6929 -0.1788 179.8295 178.2059 -2.1551 -0.032 179.607 -0.3013 179.8557 179.6258 -0.2172 0.259 -179.7593 -179.7491 0.2326 -0.3327 179.6772 -179.5963 0.4136 0.1647 -179.7697 -179.4658 0.5998 0.0945 -179.7654 179.9368 0.077 -0.1257 179.8841 179.8927 -0.0975 0.2218 -179.9185 -179.7882 0.0715 -0.0856 179.9046 179.8486 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 314.2295999999998 AuxInfo=1/0/N:8,9,12,13,24,25,20,22,21,23,16,18,17,19,6,7,14,15,11,5,10,4,3,2,1/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12,13,14)(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,23.1/rA:52OOO1NCCCCCCC3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s1s5;s5;s5;s2;s1s3s10;s4;s4;s10;s10;s14;s15;s14;s15;s16;s17;s18;s19;s20s22;s21s23;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s12;s12;s12;s13;s13;s13;s16;s17;s18;s19;s2;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3594557 0.1386126 0.1191558 -9.98150 -9.95277 -9.91760 -9.91659 -9.91536 -9.90910 -9.90738 -9.90641 -9.90561 -9.90550 -9.90469 -9.90351 -9.90279 -9.89323 -9.89282 -9.89261 -9.89039 -9.88972 -9.87826 -9.87154 -1.04189 -0.96421 -0.94664 -0.83132 -0.79049 -0.77554 -0.74814 -0.72088 -0.68159 -0.67663 -0.66863 -0.66371 -0.63654 -0.62853 -0.61883 -0.61545 -0.56053 -0.54737 -0.54653 -0.53905 -0.53347 -0.51084 -0.48900 -0.48236 -0.47755 -0.45714 -0.43958 -0.43233 -0.42354 -0.41939 -0.41429 -0.41095 -0.40434 -0.39850 -0.39314 -0.38933 -0.38442 -0.37868 -0.37723 -0.37213 -0.36521 -0.36149 -0.35820 -0.34521 -0.33326 -0.33110 -0.32720 -0.32441 -0.32121 -0.31828 -0.31374 -0.30908 -0.30728 -0.30351 -0.29875 -0.29505 -0.28967 -0.28606 -0.28167 -0.25828 -0.25275 -0.23615 -0.23150 -0.21681 -0.21392 -0.21077 -0.16461 -0.05069 -0.04532 -0.03782 -0.02100 -0.01561 0.03455 0.06274 0.08138 0.08541 0.09003 0.09424 0.09873 0.10482 0.10610 0.11160 0.11449 0.11750 0.12350 0.12477 0.12642 0.13100 0.13503 0.14304 0.14390 0.14637 0.15063 0.15418 0.15898 0.16294 0.16471 0.17243 0.17659 0.17918 0.18493 0.18644 0.18968 0.19948 0.20266 0.20765 0.21092 0.21207 0.21880 0.22064 0.22383 0.23023 0.23478 0.23551 0.23793 0.24858 0.25207 0.25929 0.26284 0.27021 0.27396 0.28225 0.28616 0.29151 0.29351 0.29504 0.30205 0.30253 0.31009 0.31851 0.32489 0.32931 0.33675 0.33841 0.34521 0.35039 0.35449 0.36006 0.36370 0.36569 0.36881 0.37188 0.37522 0.37743 0.37872 0.38290 0.38793 0.39477 0.39651 0.40008 0.40995 0.41490 0.41891 0.42394 0.42676 0.43044 0.43387 0.44356 0.45190 0.45572 0.46424 0.48673 0.48919 0.49329 0.49902 0.50425 0.50644 0.51595 0.52107 0.53204 0.54045 0.54809 0.55880 0.56760 0.57665 0.58851 0.60118 0.60826 0.62493 0.63229 0.63493 0.64264 0.64707 0.65510 0.66700 0.67194 0.67225 0.68852 0.70785 0.72092 0.73178 0.74421 0.77635 0.79255 0.80751 0.81509 0.83295 0.83829 0.84931 0.86769 0.88043 0.88990 0.89876 0.90465 0.91521 0.92840 0.93350 0.94969 0.95911 0.96575 0.97652 0.98433 0.99004 0.99601 1.00516 1.01132 1.02213 1.03384 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C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 1 -2.8556 1.0338 1.0543 3.2148 -142.0653 -143.6689 -144.6717 1.3403 -5.2642 -0.2072 1.4033 -0.2003 -1.2030 1.3403 -5.2642 -0.2072 106.6834 22.5122 18.0762 -2.2364 -31.9691 33.4918 38.2188 9.5578 6.5275 5.9362 -8488.1403 -2654.3278 -1213.3955 -215.1980 -75.4892 9.9488 -62.4470 41.6919 -59.6934 -2013.7272 -1640.7834 -658.2083 -1.3316 17.9711 -11.9645 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 314.2295999999998 AuxInfo=1/0/N:8,9,12,13,24,25,20,22,21,23,16,18,17,19,6,7,14,15,11,5,10,4,3,2,1/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12,13,14)(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,23.1/rA:52OOO1NCCCCCCC3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s1s5;s5;s5;s2;s1s3s10;s4;s4;s10;s10;s14;s15;s14;s15;s16;s17;s18;s19;s20s22;s21s23;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s12;s12;s12;s13;s13;s13;s16;s17;s18;s19;s2;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3423323 0.1280506 0.1095599 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= 289 289 289 289 289 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 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= 20910 NPrTT= 105717 LenC2= 17859 LenP2D= 54579. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 9.11D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 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= 286 287 289 290 290 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1094.87047288973 -1094.91967578590 -0.049202896172 -1095.21832662579 -0.298650839891 -1093.95031688841 1.268009737382 -1095.23757084398 -1.287253955568 -1095.37339220650 -0.135821362522 -1095.37486336283 -0.001471156332 -1095.37510432859 -0.000240965754 -1095.37514603300 -0.000041704417 -1095.37508235009 0.000063682919 -1095.37508784770 -0.000005497615 -1095.37508387269 0.000003975010 -1095.37508997916 -0.000006106471 -1095.37509014223 -0.000000163067 -1095.37509014992 -0.000000007695 -1095.37509014998 -0.000000000059 -1095.37509015004 -0.000000000053 -1095.37509015014 -0.000000000102 -1095.37509015 18 1.090885335949e+03 -7.113746339401e+03 2.646767813644e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 299550 IEndB= 299550 NGot= 402653184 MDV= 402462995 LenX= 402462995 LenY= 402370138 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.12348881e+00 4.06710720e-01 4.14787283e-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 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.003575142 0.001433511 0.012291765 -0.000442449 0.000777833 0.024542254 0.011739898 -0.018730574 -0.063886021 0.003612249 0.004660055 0.022165511 0.007035479 -0.011974311 0.006138858 -0.001526937 -0.000432412 -0.009992605 -0.008043801 -0.003709737 0.000472477 -0.007090529 0.005682698 -0.002127309 -0.003265216 0.004932201 -0.002505019 -0.003007412 -0.009163754 0.000553231 0.001836938 0.020470240 0.048552587 -0.003091375 -0.001195005 -0.016866846 -0.004402591 -0.003781903 -0.016236056 -0.003601769 -0.000611046 -0.002958878 0.000044338 -0.003215163 -0.003045804 -0.004303193 0.001661024 -0.009557794 -0.000061916 -0.004297266 -0.008226221 -0.003112025 0.002494258 0.010954365 0.001527497 -0.000979938 0.010312368 0.003638075 -0.001515814 -0.008033805 -0.001132849 0.002603214 -0.009362422 0.004938135 -0.000017260 0.006291791 0.000265895 0.006021569 0.006199471 0.011005526 -0.002382513 -0.001382375 -0.002262879 0.011024885 -0.002962723 -0.003605802 -0.000285556 -0.000214752 -0.003591607 0.002727697 -0.001150377 -0.006194733 -0.002474915 -0.001781789 -0.000499418 0.000593980 -0.000596585 -0.001051352 0.003030852 0.000089307 0.003509955 -0.003844671 -0.006112952 -0.000465943 -0.006940765 0.006731170 -0.003789449 0.001194367 0.000894375 0.004981993 0.004135119 0.001817133 0.002183752 -0.004662110 -0.004620203 0.004137182 0.001847280 0.009826354 -0.001840448 0.001810409 -0.000012465 -0.000116669 -0.001844732 0.000684701 0.001164356 0.000361144 0.000403868 -0.002268066 0.001653438 0.000108596 0.002656330 0.000237586 0.010477487 0.000678396 -0.000016543 0.000223641 -0.000474630 -0.000980147 -0.001140477 -0.000868003 -0.000586691 -0.001060546 -0.000004097 -0.001238337 0.000790937 0.000373994 -0.001692663 -0.003901607 0.001866760 -0.000833945 -0.004344533 -0.000823242 0.001205393 -0.004207199 0.002976113 -0.000146095 0.004079435 0.000077158 0.003386597 0.003404310 0.005168654 -0.001085278 -0.000557748 -0.000905131 0.004693795 -0.001160885 0.063886021 0.008667967 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1095.39044885577 -1095.39048413545 -0.000035279684 -1095.39048247570 0.000001659755 -1095.39048447329 -0.000001997597 -1095.39048448763 -0.000000014335 -1095.39048450106 -0.000000013428 -1095.39048450199 -0.000000000932 -1095.39048450203 -0.000000000039 -1095.39048450199 0.000000000033 -1095.39048450 9 1.089790998824e+03 -7.010786419854e+03 2.595953869158e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 299550 IEndB= 299550 NGot= 402653184 MDV= 402462995 LenX= 402462995 LenY= 402370138 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. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.820542 -18.773950 -18.764407 -13.989819 -10.039826 -9.989142 -9.958910 -9.920925 -9.920254 -9.920023 -9.913134 -9.912455 -9.910810 -9.907887 -9.907467 -9.907008 -9.906125 -9.903022 -9.898872 -9.898129 -9.897830 -9.896945 -9.894068 -9.886039 -9.877507 -1.021111 -0.948825 -0.936904 -0.834889 -0.781476 -0.768686 -0.748615 -0.714978 -0.675226 -0.671919 -0.665045 -0.659180 -0.638742 -0.631522 -0.617872 -0.614329 -0.555980 -0.545906 -0.543126 -0.534173 -0.533206 -0.507986 -0.484447 -0.481115 -0.471329 -0.453229 -0.436077 -0.431649 -0.422734 -0.419685 -0.415420 -0.409935 -0.398421 -0.398256 -0.391656 -0.388310 -0.382541 -0.375270 -0.373478 -0.370982 -0.364429 -0.358891 -0.355882 -0.344610 -0.336699 -0.330658 -0.327142 -0.324052 -0.322081 -0.319555 -0.313018 -0.310961 -0.307334 -0.306667 -0.299490 -0.296497 -0.288670 -0.286991 -0.285118 -0.263323 -0.247292 -0.235788 -0.227182 -0.217942 -0.215072 -0.212118 -0.158535 -0.062187 -0.044576 -0.037782 -0.028494 -0.026328 0.026569 0.063007 0.076773 0.084193 0.090957 0.094270 0.099239 0.102003 0.102514 0.106375 0.108900 0.114108 0.118253 0.121626 0.124159 0.128511 0.135151 0.137611 0.140508 0.142508 0.146794 0.149573 0.155203 0.160641 0.162491 0.166840 0.168153 0.174641 0.177426 0.179188 0.180758 0.186917 0.194160 0.196138 0.201114 0.206981 0.212054 0.216482 0.222525 0.224449 0.226392 0.228356 0.232235 0.243556 0.245410 0.254992 0.261278 0.261699 0.266208 0.272784 0.276680 0.283062 0.286298 0.287064 0.293275 0.300594 0.306887 0.321520 0.322789 0.327577 0.333711 0.337430 0.343372 0.347341 0.354253 0.355568 0.358837 0.361339 0.363653 0.368011 0.371978 0.372271 0.374668 0.379887 0.383172 0.387356 0.392906 0.398568 0.400799 0.409410 0.410882 0.417271 0.421648 0.426320 0.432326 0.439101 0.449340 0.458330 0.461730 0.466758 0.474835 0.476241 0.481720 0.489401 0.494193 0.502102 0.506664 0.519399 0.525677 0.539061 0.549470 0.557436 0.569026 0.581213 0.590667 0.595460 0.610767 0.617294 0.623117 0.632096 0.633764 0.642183 0.657623 0.665245 0.673577 0.676138 0.695148 0.705799 0.723750 0.733145 0.760492 0.782408 0.794133 0.803287 0.832519 0.840787 0.854460 0.857787 0.868173 0.884983 0.899117 0.901102 0.909555 0.924164 0.928692 0.945709 0.951206 0.956527 0.964333 0.975341 0.991103 0.996523 1.003619 1.016161 1.018068 1.036912 1.048372 1.058649 1.065165 1.066974 1.084441 1.096121 1.100684 1.111771 1.115443 1.130223 1.144176 1.158499 1.167671 1.169159 1.185980 1.201055 1.214146 1.224697 1.229877 1.246926 1.256082 1.286274 1.302311 1.320736 1.330814 1.338899 1.378639 1.396726 1.432437 1.434272 1.488923 1.517452 1.538119 1.739645 1.746676 1.848350 22.284551 22.385253 22.467376 22.470967 22.536677 22.558311 22.559161 22.568638 22.585089 22.593687 22.605352 22.646595 22.650060 22.657852 22.676067 22.681120 22.692568 22.699596 22.708072 22.779483 22.797572 31.531907 41.506273 41.555217 41.590161 29.115752 29.116282 29.116897 22.050310 15.955544 15.958082 15.957801 15.954191 15.958333 15.959454 15.957890 15.954306 15.957882 15.955510 15.955885 15.955970 15.954182 15.954448 15.956003 15.955621 15.955995 15.954291 15.954544 15.956264 15.955904 2.470275 2.698383 2.621273 1.737934 1.533763 1.502523 1.465117 1.652308 1.607252 1.631849 1.619685 1.673207 1.401713 1.427061 1.528172 1.490120 1.485431 1.514418 1.492305 1.506207 1.581721 1.573617 1.596492 1.413700 1.062488 1.184315 1.203421 1.313681 1.360321 1.816708 1.389908 1.289328 1.481307 1.326849 1.288272 1.288316 1.290843 1.333848 1.190872 1.191988 1.245700 1.258386 1.505079 1.024942 1.206191 1.169531 1.273218 1.188878 1.380273 1.676513 1.324659 1.228477 1.652062 1.442558 1.415910 1.527291 1.532130 1.334683 1.503880 2.069386 2.324921 1.677485 1.155389 1.569077 1.546788 1.261684 1.686073 2.189505 1.446010 1.499016 1.530030 1.433523 2.094844 1.196310 1.856502 1.474943 1.172189 1.507571 1.281933 1.443419 1.555684 1.348369 1.173991 1.263048 1.396345 1.434020 1.330466 1.228139 1.130006 1.318080 1.274434 1.192023 1.292768 1.244634 1.292337 1.165361 1.378636 1.237170 1.459956 1.171553 1.310490 1.379761 1.157500 1.353628 1.633695 1.441089 1.716080 1.538866 1.342085 1.186565 1.324172 1.410722 1.412375 1.321826 1.563996 1.592342 1.498968 1.560777 1.374062 1.470813 1.504525 1.395304 1.331856 1.417143 1.565778 1.418812 1.359696 1.401528 1.594508 1.408745 1.391033 1.524664 1.657487 1.351094 1.510614 1.496406 1.812427 1.801540 1.929383 1.834841 1.818553 2.038275 1.898355 1.846540 1.735235 1.834755 1.934845 2.264869 1.748705 1.857472 1.672486 1.992199 1.827698 2.260743 1.844561 2.044580 1.896994 2.102300 2.302974 1.807168 2.067718 2.436770 1.898924 1.956657 2.078881 2.204209 2.205183 2.063177 2.134732 2.029261 1.858856 1.778290 1.974560 1.957692 1.771847 2.166307 2.364184 2.218314 2.118994 2.753350 2.091117 2.425585 2.989947 2.260649 1.921131 2.173586 2.026293 2.102490 2.178172 2.319466 2.886920 2.658331 2.414058 2.578815 2.886817 2.636770 2.499397 2.907187 2.687966 2.741929 2.717695 2.725246 2.844411 2.902227 2.839463 2.906574 2.944302 3.034755 2.899831 3.008398 2.880446 2.934711 2.955238 2.960118 2.875907 2.789930 3.011212 2.880182 2.784918 2.908047 2.740036 3.025027 2.824000 2.707835 2.787217 2.728354 2.712919 2.690883 2.674109 2.666766 2.691542 2.778839 2.720093 2.688985 2.655156 2.725220 2.793235 2.780179 2.621817 2.812038 2.810228 2.847895 2.898424 2.865190 2.977217 2.902503 3.062486 3.431602 3.980410 2.979071 2.989609 5.209294 5.085728 5.351009 57.408898 57.405456 57.406410 57.400558 57.388524 57.407243 57.407864 57.406322 57.404554 57.397315 57.400173 57.399664 57.400666 57.397771 57.391154 57.384677 57.395083 57.397584 57.398387 57.382328 57.385246 80.071373 105.847672 105.841121 105.840850 1.089790998824D+03 PT13268.900S 2018-04-20T11:43:35.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S 1.13229 0.85936 0.94013 0.89136 1.04926 1.19015 1.21546 0.22508 0.39775 0.38776 1.13226 0.85948 0.93576 0.93078 1.08719 1.34941 1.03253 0.30650 0.52431 0.31608 1.13243 0.85920 0.96958 0.85015 1.24249 1.09813 1.07774 0.40225 0.35856 0.21259 1.15951 0.83079 0.83884 0.76743 0.90962 0.89195 1.17314 0.08399 0.05438 0.39916 1.17439 0.81399 0.73385 0.44248 0.84883 0.85599 0.86564 -0.05865 -0.04047 -0.04751 1.17436 0.81410 0.72849 0.67403 0.84875 0.88363 0.88871 0.11124 0.14787 0.14832 1.17444 0.81397 0.74574 0.66420 0.78100 0.85363 0.94691 0.06700 0.12185 0.23804 1.17421 0.81425 0.72344 0.71196 0.90077 0.90844 0.91764 0.19783 0.20056 0.22159 1.17419 0.81421 0.72209 0.72786 0.93403 0.90554 0.89277 0.22341 0.19564 0.18611 1.17434 0.81362 0.73067 0.68183 0.91884 0.90426 0.74012 0.11595 0.03112 0.00267 1.17454 0.81376 0.80156 0.26029 0.82046 0.79500 0.85852 0.09190 0.11959 0.07424 1.17430 0.81429 0.73609 0.69033 0.84890 0.93855 0.88854 0.14737 0.22783 0.18181 1.17430 0.81429 0.73560 0.69498 0.94180 0.79487 0.94038 0.23942 0.09752 0.21940 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0.51644 0.25607 0.50909 0.24002 0.50795 0.23739 0.51499 0.26682 0.51697 0.27930 0.51033 0.24162 0.51803 0.24896 0.51399 0.26666 0.51652 0.28199 0.51486 0.25894 0.51591 0.24973 0.51493 0.23769 0.51515 0.25979 0.51640 0.28291 0.51313 0.23326 0.51540 0.21646 0.51207 0.20827 0.51307 0.21195 0.47588 0.15638 0.51980 0.25177 0.51911 0.24745 0.51997 0.25289 0.51934 0.24984 0.51993 0.25115 0.51923 0.24750 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 N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.288608 -0.474299 -0.203113 -0.108800 0.411445 -0.419493 -0.406785 -0.770694 -0.775837 -0.113402 0.190147 -0.648009 -0.652564 0.418035 0.396234 -0.360278 -0.398012 -0.382405 -0.404594 -0.259292 -0.248701 -0.226705 -0.228447 -0.245729 -0.245580 0.206846 0.221947 0.227492 0.250885 0.254660 0.218185 0.203736 0.248042 0.233007 0.219355 0.201490 0.226197 0.234353 0.247383 0.225065 0.200684 0.253614 0.268146 0.279651 0.274981 0.367741 0.228430 0.233436 0.227143 0.230829 0.228918 0.233271 0.00000 -9.98914 -9.95891 -9.92093 -9.92025 -9.92002 -9.91313 -9.91245 -9.91081 -9.90789 -9.90747 -9.90701 -9.90613 -9.90302 -9.89887 -9.89813 -9.89783 -9.89694 -9.89407 -9.88604 -9.87751 -1.02111 -0.94882 -0.93690 -0.83489 -0.78148 -0.76869 -0.74862 -0.71498 -0.67523 -0.67192 -0.66504 -0.65918 -0.63874 -0.63152 -0.61787 -0.61433 -0.55598 -0.54591 -0.54313 -0.53417 -0.53321 -0.50799 -0.48445 -0.48112 -0.47133 -0.45323 -0.43608 -0.43165 -0.42273 -0.41969 -0.41542 -0.40993 -0.39842 -0.39826 -0.39166 -0.38831 -0.38254 -0.37527 -0.37348 -0.37098 -0.36443 -0.35889 -0.35588 -0.34461 -0.33670 -0.33066 -0.32714 -0.32405 -0.32208 -0.31955 -0.31302 -0.31096 -0.30733 -0.30667 -0.29949 -0.29650 -0.28867 -0.28699 -0.28512 -0.26332 -0.24729 -0.23579 -0.22718 -0.21794 -0.21507 -0.21212 -0.15853 -0.06219 -0.04458 -0.03778 -0.02849 -0.02633 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108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.82054 -18.77395 -18.76441 -13.98982 -10.03983 -9.98914 -9.95891 -9.92093 -9.92025 -9.92002 -9.91313 -9.91245 -9.91081 -9.90789 -9.90747 -9.90701 -9.90613 -9.90302 -9.89887 -9.89813 -9.89783 -9.89694 -9.89407 -9.88604 -9.87751 -1.02111 -0.94882 -0.93690 -0.83489 -0.78148 -0.76869 -0.74862 -0.71498 -0.67523 -0.67192 -0.66504 -0.65918 -0.63874 -0.63152 -0.61787 -0.61433 -0.55598 -0.54591 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5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S 1.13235 0.85935 0.94176 0.90426 1.03239 1.18794 1.20465 0.23837 0.41222 0.40414 1.13232 0.85942 0.94020 0.93394 1.08513 1.34934 1.01243 0.30386 0.53302 0.32499 1.13253 0.85912 0.97539 0.86491 1.24666 1.08317 1.04841 0.41608 0.35782 0.23595 1.15932 0.83105 0.82386 0.72062 0.90478 0.89754 1.22437 0.06475 0.03691 0.43994 1.17441 0.81400 0.73239 0.45687 0.84195 0.85694 0.86230 -0.05774 -0.03498 -0.02130 1.17436 0.81414 0.72907 0.66374 0.83389 0.90136 0.88587 0.08951 0.16926 0.14581 1.17447 0.81398 0.74620 0.66766 0.78677 0.83410 0.94660 0.05827 0.12330 0.21290 1.17425 0.81427 0.72221 0.71988 0.90337 0.89558 0.90819 0.20544 0.18772 0.21465 1.17423 0.81425 0.72108 0.73134 0.93096 0.89389 0.88841 0.22516 0.18522 0.18821 1.17443 0.81362 0.72733 0.71700 0.90167 0.89073 0.73130 0.09401 0.06273 0.02711 1.17466 0.81376 0.80376 0.28981 0.80193 0.78865 0.83432 0.07423 0.11993 0.08166 1.17431 0.81433 0.73473 0.69322 0.84370 0.92450 0.90251 0.14011 0.21213 0.19998 1.17431 0.81433 0.73451 0.69590 0.94886 0.79102 0.93163 0.24237 0.08931 0.21917 1.17439 0.81387 0.75200 0.41586 0.85524 0.80799 0.92142 -0.13315 0.15068 -0.15786 1.17441 0.81382 0.75263 0.42242 0.78640 0.87550 0.91506 0.17891 -0.14362 -0.16359 1.17438 0.81399 0.75372 0.54992 0.90509 0.79342 0.91633 0.04399 0.21907 0.17157 1.17436 0.81401 0.75033 0.56274 0.77155 0.93924 0.91104 0.23772 0.09302 0.14648 1.17439 0.81402 0.75254 0.55717 0.90558 0.77417 0.93235 0.06247 0.19791 0.22317 1.17439 0.81402 0.75263 0.55601 0.75926 0.91048 0.94221 0.22626 0.01192 0.22962 1.17441 0.81413 0.75463 0.52509 0.90137 0.78595 0.91876 0.05148 0.19619 0.11686 1.17441 0.81412 0.75393 0.53376 0.76546 0.91441 0.92568 0.24411 -0.02569 0.14925 1.17441 0.81414 0.75416 0.52640 0.90163 0.78923 0.91424 0.04275 0.23119 0.07522 1.17442 0.81413 0.75467 0.53299 0.76277 0.92971 0.91155 0.23318 0.08383 0.02878 1.17442 0.81416 0.75554 0.53702 0.91777 0.78461 0.89901 0.15288 0.21293 -0.00691 1.17442 0.81416 0.75540 0.53960 0.76330 0.93571 0.90321 0.22891 0.12559 0.00176 0.51512 0.28548 0.51442 0.26233 0.51448 0.26391 0.50801 0.24060 0.50688 0.24126 0.51043 0.27272 0.51117 0.29102 0.50830 0.24872 0.51197 0.26089 0.51008 0.27823 0.50942 0.29642 0.51339 0.26317 0.51534 0.25102 0.51473 0.24316 0.51350 0.26453 0.50949 0.29652 0.51672 0.23725 0.51375 0.21620 0.51112 0.20574 0.51133 0.21100 0.47337 0.15538 0.51631 0.25975 0.51619 0.25446 0.51642 0.26017 0.51597 0.25747 0.51623 0.25805 0.51591 0.25512 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 N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.317441 -0.474640 -0.220044 -0.103127 0.375155 -0.407025 -0.364264 -0.745548 -0.752757 -0.139939 0.217286 -0.639534 -0.641414 0.399560 0.388056 -0.341461 -0.400492 -0.393770 -0.376792 -0.238856 -0.249439 -0.223361 -0.226026 -0.241442 -0.242055 0.199400 0.223255 0.221609 0.251389 0.251856 0.216844 0.197816 0.242979 0.227134 0.211686 0.194152 0.223433 0.233637 0.242109 0.221975 0.193986 0.246032 0.270048 0.283144 0.277674 0.371255 0.223940 0.229351 0.223413 0.226567 0.225717 0.228970 0.00000 -1.24139162e+00 1.62976690e-01 2.87837044e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.1553 0.4142 0.7316 3.2654 -139.3849 -142.2726 -146.7146 1.5246 -4.6161 -4.9542 3.4058 0.5181 -3.9239 1.5246 -4.6161 -4.9542 67.8623 14.0030 11.4685 6.5791 -45.1690 24.5210 30.4054 1.0570 12.9930 -4.0497 -9178.2257 -2824.2078 -1242.6578 -368.2943 -38.0594 -37.8464 68.1415 116.9396 65.2060 -2136.0707 -1801.9732 -686.2647 3.2918 79.1802 -48.8327 0 -1095.3904845 4.699E-9 1.953E-5 2.5321587,0.3851756,-2.9173343,1.1334875,-3.4319487,-3.6833547 C01 [X(C21H27N1O3)] -1.2413916 0.1629767 0.287837 @ -0.000004462 0.000037780 0.000028865 -0.000022400 -0.000013037 -0.000001843 0.000026829 -0.000006771 -0.000011873 0.000022962 -0.000028308 0.000006062 0.000000216 -0.000046425 -0.000029208 -0.000009974 0.000030126 0.000018853 0.000016082 0.000019478 0.000014020 0.000024070 0.000048011 0.000024143 -0.000003896 -0.000010328 0.000035311 -0.000018749 0.000093070 0.000048769 -0.000048197 -0.000039458 -0.000045696 -0.000021841 0.000000197 -0.000006058 -0.000004049 0.000023032 -0.000015253 0.000028828 -0.000033543 0.000057224 0.000010832 -0.000076372 -0.000055894 0.000008306 -0.000004677 -0.000026295 -0.000003455 0.000000196 0.000032000 -0.000015320 0.000011118 -0.000006313 0.000005472 0.000017771 0.000012803 -0.000025491 0.000009102 -0.000012272 0.000007927 0.000000685 -0.000005037 0.000016070 -0.000005551 -0.000008234 0.000010388 -0.000016016 0.000023807 0.000006051 -0.000013110 0.000019865 0.000000171 0.000000814 -0.000022942 -0.000016055 0.000009422 -0.000017268 0.000008251 0.000008304 0.000003332 -0.000001674 -0.000009964 -0.000007469 -0.000006559 -0.000006821 -0.000008879 -0.000007371 0.000004274 0.000006213 -0.000002072 -0.000015822 -0.000014427 -0.000004012 -0.000009399 0.000012512 -0.000004637 0.000007984 -0.000012915 0.000007072 0.000008715 0.000001750 0.000001622 -0.000009685 -0.000021130 0.000007759 0.000012868 0.000011517 0.000001601 0.000007073 -0.000003904 0.000000638 0.000005278 -0.000003451 0.000000234 0.000002261 -0.000001210 0.000000065 0.000001470 -0.000006100 0.000003356 -0.000002050 0.000012914 -0.000009735 0.000001800 -0.000005308 -0.000002411 -0.000014877 -0.000006518 -0.000007874 -0.000002258 -0.000002144 0.000001984 0.000005229 0.000005493 0.000013564 0.000014055 -0.000012196 0.000000235 -0.000006348 -0.000003730 -0.000003117 -0.000002993 -0.000006694 0.000000498 -0.000002923 0.000009977 0.000009085 0.000004035 -0.000002631 0.000003835 -0.000009970 0.000004515 -0.000000651 0.000002560 -0.000007052 314.2295999999998 AuxInfo=1/0/N:8,9,12,13,24,25,20,22,21,23,16,18,17,19,6,7,14,15,11,5,10,4,3,2,1/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12,13,14)(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,23.1/rA:52OOO1NCCCCCCC3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s1s5;s5;s5;s2;s1s3s10;s4;s4;s10;s10;s14;s15;s14;s15;s16;s17;s18;s19;s20s22;s21s23;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s12;s12;s12;s13;s13;s13;s16;s17;s18;s19;s2;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2074 CBGUSER 000299099 EM64L-G09RevD.01 20-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 150 C1[X(C21H27NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 314.2295999999998 0 1 AuxInfo=1/0/N:8,9,12,13,24,25,20,22,21,23,16,18,17,19,6,7,14,15,11,5,10,4,3,2,1/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12,13,14)(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,23.1/rA:52OOO1NCCCCCCC3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s1s5;s5;s5;s2;s1s3s10;s4;s4;s10;s10;s14;s15;s14;s15;s16;s17;s18;s19;s20s22;s21s23;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s12;s12;s12;s13;s13;s13;s16;s17;s18;s19;s2;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16250.inp" -scrdir="/scratch/" chk=000299099-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 000299099 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000314 0.000066 0.074465 0.023945 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.929258e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2229.6511079283 304 708 304 92 92 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F C21H27NO3 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 0 314.2295999999998 AuxInfo=1/0/N:8,9,12,13,24,25,20,22,21,23,16,18,17,19,6,7,14,15,11,5,10,4,3,2,1/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12,13,14)(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,23.1/rA:52OOO1NCCCCCCC3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s1s5;s5;s5;s2;s1s3s10;s4;s4;s10;s10;s14;s15;s14;s15;s16;s17;s18;s19;s20s22;s21s23;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s12;s12;s12;s13;s13;s13;s16;s17;s18;s19;s2;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3423323 0.1280506 0.1095599 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= 20910 NPrTT= 105717 LenC2= 17859 LenP2D= 54579. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 9.11D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 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= 287 289 290 290 290 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1094.89472150373 -1095.05554974517 -0.160828241437 -1095.15933298991 -0.103783244743 -1094.25161263295 0.907720356962 -1095.31020593907 -1.058593306124 -1095.36799607630 -0.057790137227 -1095.38929525610 -0.021299179803 -1095.39023890163 -0.000943645534 -1095.39030401198 -0.000065110342 -1095.39034066382 -0.000036651839 -1095.39045986494 -0.000119201123 -1095.39046711805 -0.000007253109 -1095.39046282090 0.000004297151 -1095.39046785449 -0.000005033592 -1095.39046804904 -0.000000194550 -1095.39046805102 -0.000000001980 -1095.39046805127 -0.000000000250 -1095.39046805143 -0.000000000158 -1095.39046805134 0.000000000089 -1095.39046805 19 1.089791086769e+03 -7.010786872270e+03 2.595954209521e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 300058 IEndB= 300058 NGot= 402653184 MDV= 402462487 LenX= 402462487 LenY= 402369630 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= 402652356 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= 740000000 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= 1.95D-14 1.00D-09 XBig12= 3.77D+02 7.06D+00. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 1.95D-14 1.00D-09 XBig12= 1.35D+02 2.98D+00. 156 vectors produced by pass 2 Test12= 1.95D-14 1.00D-09 XBig12= 5.22D-01 5.01D-02. 156 vectors produced by pass 3 Test12= 1.95D-14 1.00D-09 XBig12= 1.49D-04 8.68D-04. 89 vectors produced by pass 4 Test12= 1.95D-14 1.00D-09 XBig12= 3.50D-08 1.69D-05. 6 vectors produced by pass 5 Test12= 1.95D-14 1.00D-09 XBig12= 3.34D-12 2.60D-07. 3 vectors produced by pass 6 Test12= 1.95D-14 1.00D-09 XBig12= 1.99D-15 3.16D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 722 with 159 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 237.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 264.425 17.407 235.009 -0.623 9.256 213.490 386.518 32.998 397.062 -5.618 29.303 459.904 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11099.300S 2018-04-20T12:30:04.000+02:00 -18.82056 -18.77394 -18.76440 -13.98981 -10.03982 -9.98914 -9.95891 -9.92093 -9.92026 -9.92002 -9.91313 -9.91244 -9.91081 -9.90788 -9.90746 -9.90700 -9.90613 -9.90302 -9.89887 -9.89812 -9.89783 -9.89694 -9.89406 -9.88605 -9.87750 -1.02111 -0.94882 -0.93690 -0.83488 -0.78148 -0.76869 -0.74862 -0.71497 -0.67522 -0.67192 -0.66504 -0.65918 -0.63874 -0.63152 -0.61787 -0.61433 -0.55598 -0.54590 -0.54312 -0.53417 -0.53321 -0.50799 -0.48444 -0.48112 -0.47133 -0.45323 -0.43607 -0.43165 -0.42273 -0.41968 -0.41542 -0.40993 -0.39842 -0.39825 -0.39166 -0.38831 -0.38254 -0.37527 -0.37348 -0.37098 -0.36442 -0.35889 -0.35588 -0.34461 -0.33670 -0.33065 -0.32714 -0.32405 -0.32207 -0.31956 -0.31301 -0.31096 -0.30733 -0.30667 -0.29949 -0.29649 -0.28867 -0.28699 -0.28512 -0.26333 -0.24729 -0.23579 -0.22718 -0.21794 -0.21507 -0.21212 -0.15853 -0.06219 -0.04458 -0.03779 -0.02848 -0.02633 0.02656 0.06300 0.07679 0.08419 0.09096 0.09427 0.09924 0.10200 0.10251 0.10637 0.10891 0.11411 0.11825 0.12163 0.12417 0.12851 0.13515 0.13762 0.14051 0.14251 0.14680 0.14958 0.15521 0.16065 0.16251 0.16685 0.16818 0.17465 0.17743 0.17919 0.18076 0.18692 0.19414 0.19614 0.20111 0.20698 0.21205 0.21648 0.22254 0.22444 0.22641 0.22837 0.23225 0.24356 0.24541 0.25501 0.26129 0.26168 0.26621 0.27278 0.27671 0.28305 0.28630 0.28712 0.29332 0.30063 0.30689 0.32152 0.32279 0.32756 0.33371 0.33744 0.34342 0.34738 0.35426 0.35556 0.35883 0.36136 0.36366 0.36803 0.37198 0.37227 0.37466 0.37991 0.38318 0.38736 0.39293 0.39859 0.40081 0.40945 0.41090 0.41728 0.42168 0.42631 0.43228 0.43911 0.44934 0.45836 0.46174 0.46677 0.47484 0.47621 0.48173 0.48938 0.49419 0.50210 0.50663 0.51935 0.52568 0.53907 0.54949 0.55742 0.56904 0.58121 0.59068 0.59548 0.61074 0.61730 0.62313 0.63209 0.63379 0.64214 0.65761 0.66525 0.67357 0.67615 0.69513 0.70576 0.72374 0.73315 0.76045 0.78239 0.79412 0.80328 0.83252 0.84078 0.85444 0.85779 0.86817 0.88503 0.89913 0.90109 0.90956 0.92416 0.92870 0.94571 0.95121 0.95652 0.96434 0.97534 0.99110 0.99652 1.00362 1.01616 1.01808 1.03693 1.04839 1.05864 1.06516 1.06699 1.08444 1.09615 1.10070 1.11177 1.11548 1.13023 1.14418 1.15851 1.16767 1.16917 1.18598 1.20106 1.21414 1.22471 1.22986 1.24692 1.25608 1.28628 1.30232 1.32073 1.33082 1.33892 1.37865 1.39672 1.43245 1.43430 1.48893 1.51747 1.53812 1.73965 1.74669 1.84835 22.28456 22.38526 22.46737 22.47097 22.53667 22.55831 22.55916 22.56864 22.58509 22.59368 22.60535 22.64659 22.65006 22.65785 22.67607 22.68112 22.69257 22.69960 22.70808 22.77949 22.79758 31.53191 41.50626 41.55522 41.59016 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 N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.317482 -0.474594 -0.220192 -0.103063 0.375190 -0.407523 -0.364085 -0.745526 -0.752550 -0.140229 0.217632 -0.639479 -0.641391 0.399515 0.388311 -0.341409 -0.400686 -0.393623 -0.376790 -0.238927 -0.249436 -0.223328 -0.226024 -0.241402 -0.242109 0.199471 0.223363 0.221597 0.251288 0.251902 0.216853 0.197843 0.242922 0.227090 0.211608 0.194140 0.223427 0.233641 0.242105 0.221969 0.193979 0.246022 0.270106 0.283015 0.277614 0.371274 0.223984 0.229344 0.223400 0.226560 0.225690 0.228990 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O O N C C C C C C C C C C C C C C C C C C C C C -0.317482 -0.103320 -0.220192 -0.103063 0.375190 0.015311 0.108800 -0.078929 -0.070929 -0.140229 0.217632 0.011729 0.016662 0.399515 0.388311 -0.095387 -0.130580 -0.110608 -0.099175 -0.014943 -0.020092 0.000072 0.000535 -0.015712 -0.013119 0.00000 1.24196175e+00 1.85810639e-01 -2.71002321e-01 2.64424628e+02 1.74073228e+01 2.35009218e+02 -6.22868051e-01 9.25571369e+00 2.13490156e+02 -6.4649 -4.3303 0.0003 0.0006 0.0009 4.9995 14.5426 16.8654 22.4067 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 14.2697 16.2695 22.3337 36.8366 43.8247 50.7167 61.8857 63.3773 86.9526 94.6008 137.2705 152.8398 197.3238 209.9431 219.4855 223.5678 228.1563 228.2096 235.2786 247.7409 263.7605 275.5723 283.4007 304.4249 312.1033 331.1656 338.7917 366.3723 385.8278 402.2913 406.5250 420.6276 426.9740 442.2200 463.2596 475.4923 517.1876 549.9398 552.6216 607.4917 615.5442 616.7876 659.8181 693.0325 702.6541 711.3788 724.8966 743.9078 759.3088 769.6063 819.2667 844.3596 853.5276 865.2722 894.8771 900.1240 905.9551 913.3857 932.8195 942.0615 946.6700 959.0674 980.2922 988.4956 990.2724 991.3278 996.4086 997.7760 1001.2709 1012.9493 1021.1280 1029.8473 1030.2525 1041.1879 1047.4620 1081.1547 1090.4037 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