Gaussian 09 GINC-KIMIK2063 CBGUSER 000216748 EM64L-G09RevD.01 22-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 310.2441999999998 0 1 AuxInfo=1/0/N:25,23,24,20,18,21,22,16,14,12,10,7,8,5,6,15,9,19,13,11,17,4,3,2,1/E:(2,3)(6,7)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,18.3,19.3,20.3,21.3,25.1/rA:52O1NNNCCCCCCC3CC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s3s5;s3s6;s2;s3;s9;s10;s11;s11;s13;s13;s1s4s12;s14;s15;s16s18;s19;s19;s21;s22;s23s24;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s14;s15;s15;s16;s18;s20;s21;s22;s4;s4;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16003.inp" -scrdir="/scratch/" chk=000216748.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 000216748 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 15 15 15 16 16 18 18 19 19 20 21 21 22 22 23 23 24 24 25 17 5 6 9 7 8 10 17 48 49 7 26 27 8 28 29 30 31 32 33 11 34 35 12 36 37 13 14 17 38 39 15 16 18 40 19 41 42 20 43 20 44 21 22 45 23 46 24 47 25 50 25 51 52 1.2194 1.5012 1.5004 1.5031 1.5003 1.5007 1.4979 1.3991 1.0082 1.0013 1.5423 1.1119 1.1104 1.5405 1.1125 1.1132 1.1109 1.1122 1.1101 1.1124 1.5116 1.1158 1.1118 1.5401 1.1139 1.1115 1.408 1.4051 1.5101 1.1084 1.1124 1.5079 1.4051 1.395 1.0924 1.507 1.1137 1.1113 1.3954 1.0886 1.3985 1.0879 1.4041 1.4033 1.0881 1.3963 1.0896 1.398 1.0876 1.3991 1.0889 1.3979 1.0889 1.0873 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 5 5 6 7 7 8 17 17 48 2 2 2 7 7 26 2 2 2 8 8 28 3 3 3 5 5 30 3 3 3 6 6 32 2 2 2 11 11 34 3 3 3 12 12 36 9 9 13 10 10 10 17 17 38 11 11 15 11 11 18 13 13 13 19 19 41 13 13 20 1 1 4 14 14 20 15 15 21 16 16 18 19 19 23 19 19 24 21 21 25 22 22 25 23 23 24 2 2 2 3 3 3 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 14 14 14 15 15 15 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 6 9 9 8 10 10 48 49 49 7 26 27 26 27 27 8 28 29 28 29 29 5 30 31 30 31 31 6 32 33 32 33 33 11 34 35 34 35 35 12 36 37 36 37 37 13 14 14 17 38 39 38 39 39 15 16 16 18 40 40 19 41 42 41 42 42 20 43 43 4 12 12 20 44 44 21 22 22 18 45 45 23 46 46 24 47 47 25 50 50 25 51 51 24 52 52 109.4432 110.165 110.8725 109.62 110.9323 111.2141 119.6189 123.7886 116.5139 109.1313 112.9299 108.4627 109.5503 109.1205 107.5713 109.3456 108.1775 112.893 109.4784 109.9528 106.9111 109.3424 108.3371 112.7828 109.1799 109.5687 107.5549 109.6341 108.3337 112.6649 109.1907 109.5667 107.369 110.0439 107.8877 112.5151 108.2524 111.6227 106.293 108.0204 110.2019 113.903 108.8835 109.9942 105.7495 122.4195 118.2151 119.3558 110.5344 110.2144 108.9681 110.8371 110.8961 105.2548 122.2123 119.3775 118.4102 120.8482 118.9555 120.1892 112.6088 110.522 109.5607 108.367 111.1485 104.3113 120.7738 119.7415 119.4847 118.9884 125.4367 115.5741 119.774 120.0595 120.1665 120.3864 120.0803 119.5256 119.8686 120.0258 120.1055 120.1358 119.7608 120.1025 120.0728 120.3181 119.6089 120.2516 119.8102 119.9382 120.2854 119.7602 119.9544 119.7285 120.1313 120.1401 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 6 6 6 9 9 9 5 5 5 9 9 9 5 5 5 6 6 6 8 8 8 10 10 10 7 7 7 10 10 10 7 7 7 8 8 8 48 48 49 49 2 2 2 26 26 26 27 27 27 2 2 2 28 28 28 29 29 29 2 2 34 34 35 35 3 3 3 36 36 36 37 37 37 9 9 14 14 9 9 13 13 10 10 38 38 39 39 11 11 11 16 16 16 11 11 15 15 11 11 40 40 13 13 41 41 42 42 13 13 43 43 14 14 44 44 15 15 22 22 15 15 21 21 19 19 46 46 19 19 47 47 21 21 50 50 22 22 51 51 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 17 17 17 17 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 17 17 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 7 26 27 7 26 27 8 28 29 8 28 29 11 34 35 11 34 35 5 30 31 5 30 31 6 32 33 6 32 33 12 36 37 12 36 37 1 12 1 12 3 30 31 3 30 31 3 30 31 3 32 33 3 32 33 3 32 33 13 14 13 14 13 14 17 38 39 17 38 39 17 38 39 15 16 15 16 18 40 18 40 1 4 1 4 1 4 19 41 42 19 41 42 20 43 20 43 20 44 20 44 21 22 21 22 21 22 18 45 18 45 16 45 16 45 23 46 23 46 24 47 24 47 25 50 25 50 25 51 25 51 24 52 24 52 23 52 23 52 60.7266 -61.369 179.4992 -177.123 60.7814 -58.3503 -60.3319 -179.4917 62.4093 177.9424 58.7826 -59.3164 170.3053 52.3953 -64.5355 -68.3929 173.697 56.7663 59.9611 178.853 -62.2097 -176.8324 -57.9405 60.9967 -59.6134 -178.684 62.6839 177.3465 58.2759 -60.3562 151.5575 32.7183 -85.9306 -86.1587 155.002 36.3531 1.2418 -179.0648 177.9016 -2.4051 -60.4427 -178.8103 63.6367 63.6681 -54.6995 -172.2525 -178.8043 62.8282 -54.7249 59.6664 178.2075 -64.4589 178.0179 -63.441 53.8926 -64.8107 53.7304 171.064 127.8072 -53.3256 -114.5085 64.3588 2.1391 -178.9936 -172.2379 64.8945 -50.1321 -52.5632 -175.4308 69.5426 62.8872 -59.9804 -175.007 -1.571 178.3702 179.5742 -0.4845 -178.5542 2.4122 0.3487 -178.6849 -0.171 -179.8418 122.3333 -57.3375 -121.1375 59.1918 -73.5104 165.1341 50.734 106.5478 -14.8076 -129.2078 0.2195 -179.8699 -179.837 0.0735 0.0609 -179.9097 179.0826 -0.8879 -47.1024 133.9157 75.4723 -103.5096 -170.467 10.5511 0.1909 -179.9084 -179.7198 0.1808 -0.3312 179.7682 179.6394 -0.2612 -179.193 1.1644 -0.2054 -179.848 179.2262 -0.5841 0.2355 -179.5748 0.0314 179.9662 179.6727 -0.3924 -0.0919 179.8739 179.7198 -0.3144 0.1135 -179.9934 -179.8213 0.0718 -0.0832 -179.9763 179.951 0.058 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 299 312 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= 17791 LenP2D= 54792. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 5.37D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 299 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00092 0.00116 0.00154 0.00369 0.00477 0.00502 0.00663 0.00724 0.00741 0.00774 0.01411 0.01488 0.01553 0.01678 0.01730 0.01772 0.01952 0.02067 0.02073 0.02079 0.02090 0.02097 0.02107 0.02110 0.02114 0.02117 0.02121 0.02126 0.02136 0.02138 0.02159 0.02383 0.02523 0.03087 0.04090 0.04170 0.04409 0.04464 0.04697 0.04793 0.05269 0.05391 0.05429 0.05482 0.05599 0.06035 0.06125 0.06410 0.06511 0.07555 0.08755 0.08876 0.08896 0.08929 0.08968 0.09091 0.09276 0.09494 0.09950 0.10382 0.12635 0.12673 0.12830 0.13263 0.13742 0.14271 0.15561 0.15856 0.15943 0.15998 0.15999 0.16000 0.16000 0.16000 0.16002 0.16003 0.16027 0.16058 0.16644 0.18779 0.20226 0.21591 0.21980 0.21997 0.22007 0.22198 0.22246 0.22548 0.23304 0.23584 0.24332 0.24404 0.24801 0.24964 0.25687 0.27183 0.28434 0.28575 0.29108 0.29565 0.30140 0.30897 0.31132 0.31404 0.31666 0.32006 0.32162 0.32212 0.32262 0.32282 0.32308 0.32346 0.32370 0.32387 0.32425 0.32432 0.32472 0.32510 0.32558 0.32624 0.32722 0.32769 0.32944 0.33258 0.34068 0.34582 0.34884 0.34942 0.34965 0.34997 0.35047 0.35096 0.35119 0.35208 0.41422 0.41643 0.41648 0.42834 0.44666 0.44839 0.45264 0.45560 0.45761 0.45892 0.45934 0.46227 0.46549 0.47332 0.50614 0.86131 RFO step: Lambda=-1.21763573D-08. 1 2 0.00132963 0.00000077 0.00000037 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 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 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2.90107 2.09050 2.09417 2.88827 2.68079 2.66756 2.07061 2.89916 2.09471 2.09221 2.66897 2.07397 2.67004 2.07133 2.68040 2.68079 2.07093 2.67023 2.07135 2.67074 2.07442 2.67293 2.07169 2.67201 2.07129 2.07083 1.92296 1.96324 1.95868 1.91989 1.95003 1.97777 2.06807 2.13230 2.08270 1.92373 1.94812 1.89874 1.89595 1.90888 1.88782 1.92789 1.89749 1.93748 1.91405 1.90283 1.88351 1.92931 1.89451 1.94689 1.91091 1.89460 1.88698 1.93160 1.90611 1.94018 1.89860 1.90208 1.88423 1.97517 1.87001 1.94001 1.89336 1.92041 1.85994 1.96005 1.89526 1.95500 1.87065 1.91314 1.86524 2.12212 2.07874 2.08117 1.94468 1.95406 1.87627 1.92559 1.88690 1.87297 2.13329 2.07414 2.07574 2.11764 2.05110 2.11443 2.00715 1.88581 1.93243 1.88943 1.89576 1.84598 2.12220 2.07361 2.08738 2.12009 2.15004 2.01281 2.08813 2.09568 2.09937 2.11367 2.10101 2.06799 2.08310 2.09682 2.10326 2.10717 2.08257 2.09339 2.11106 2.08406 2.08806 2.09994 2.09004 2.09320 2.09595 2.09209 2.09514 2.08426 2.10012 2.09881 1.01300 -1.09552 3.10588 -3.07053 1.10414 -0.97765 -1.00727 -3.10824 1.10567 3.07369 0.97271 -1.09656 2.83606 0.74989 -1.27575 -1.26691 2.93010 0.90446 1.00795 3.10405 -1.10185 -3.06280 -0.96670 1.11059 -1.00110 -3.09077 1.11521 3.08529 0.99562 -1.08158 2.86754 0.80200 -1.25383 -1.23502 2.98263 0.92679 0.02799 -3.09038 -3.13003 0.03478 -1.01806 -3.10429 1.12257 1.12143 -0.96481 -3.02113 -3.10480 1.09215 -0.96417 1.00447 3.09865 -1.13421 3.09550 -1.09351 0.95682 -1.12894 0.96523 3.01556 2.65366 -0.54012 -1.55681 1.53259 0.47166 -2.72212 -2.86249 1.25483 -0.79801 -0.78248 -2.94835 1.28199 1.23575 -0.93011 -2.98296 -0.05818 3.08937 3.13567 0.00003 -3.09374 0.05357 -0.00309 -3.13897 0.57071 -2.59455 2.75256 -0.41270 -1.48738 1.63055 -1.26619 2.90459 0.89062 1.86943 -0.24297 -2.25694 0.00182 -3.13749 -3.13401 0.00986 0.00429 3.14079 3.13996 -0.00673 -0.67294 2.50389 1.43749 -1.66887 -2.84909 0.32774 -0.00065 -3.14022 3.13865 -0.00092 -0.00238 3.13717 -3.13887 0.00069 -3.10435 0.04795 0.00266 -3.12823 3.10321 -0.03742 -0.00406 3.13850 -0.00045 3.14119 3.13037 -0.01118 0.00325 3.14028 -3.13931 -0.00228 -0.00043 -3.14036 3.14112 0.00119 -0.00095 3.13898 -3.13798 0.00195 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000004 0.009649 0.001330 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.792194e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 15 15 15 16 16 18 18 19 19 20 21 21 22 22 23 23 24 24 25 17 5 6 9 7 8 10 17 48 49 7 26 27 8 28 29 30 31 32 33 11 34 35 12 36 37 13 14 17 38 39 15 16 18 40 19 41 42 20 43 20 44 21 22 45 23 46 24 47 25 50 25 51 52 1.2665 1.4831 1.4853 1.4827 1.4854 1.4851 1.4817 1.3876 1.0201 1.0182 1.537 1.1194 1.1066 1.5364 1.1048 1.1187 1.1058 1.1199 1.1051 1.1209 1.5302 1.1101 1.1159 1.5419 1.1046 1.1203 1.427 1.4168 1.5352 1.1062 1.1082 1.5284 1.4186 1.4116 1.0957 1.5342 1.1085 1.1072 1.4124 1.0975 1.4129 1.0961 1.4184 1.4186 1.0959 1.413 1.0961 1.4133 1.0977 1.4145 1.0963 1.414 1.0961 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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 5 5 6 7 7 8 17 17 48 2 2 2 7 7 26 2 2 2 8 8 28 3 3 3 5 5 30 3 3 3 6 6 32 2 2 2 11 11 34 3 3 3 12 12 36 9 9 13 10 10 10 17 17 38 11 11 15 11 11 18 13 13 13 19 19 41 13 13 20 1 1 4 14 14 20 15 15 21 16 16 18 19 19 23 19 19 24 21 21 25 22 22 25 23 23 24 2 2 2 3 3 3 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 14 14 14 15 15 15 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 6 9 9 8 10 10 48 49 49 7 26 27 26 27 27 8 28 29 28 29 29 5 30 31 30 31 31 6 32 33 32 33 33 11 34 35 34 35 35 12 36 37 36 37 37 13 14 14 17 38 39 38 39 39 15 16 16 18 40 40 19 41 42 41 42 42 20 43 43 4 12 12 20 44 44 21 22 22 18 45 45 23 46 46 24 47 47 25 50 50 25 51 51 24 52 52 110.1797 112.4879 112.2217 110.0012 111.7385 113.3116 118.4907 122.174 119.3284 110.2229 111.6186 108.7892 108.6282 109.3718 108.1641 110.4604 108.718 111.0066 109.6675 109.0244 107.919 110.5372 108.5453 111.5497 109.4888 108.5525 108.1193 110.6729 109.2114 111.1619 108.7827 108.9838 107.9568 113.1729 107.1475 111.155 108.4771 110.0279 106.5671 112.2965 108.5959 112.0136 107.1815 109.616 106.8683 121.5813 119.1087 119.2434 111.4268 111.9577 107.4961 110.329 108.1145 107.3123 122.229 118.8385 118.9317 121.3313 117.5174 121.1505 115.0009 108.0468 110.7217 108.2578 108.6186 105.7668 121.5927 118.8098 119.5974 121.4719 123.1933 115.3205 119.641 120.0728 120.2855 121.1004 120.3824 118.4873 119.3528 120.1391 120.508 120.7321 119.3224 119.9426 120.9546 119.4081 119.6373 120.3172 119.751 119.9318 120.0889 119.8683 120.0423 119.4195 120.3279 120.2526 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 6 6 6 9 9 9 5 5 5 9 9 9 5 5 5 6 6 6 8 8 8 10 10 10 7 7 7 10 10 10 7 7 7 8 8 8 48 48 49 49 2 2 2 26 26 26 27 27 27 2 2 2 28 28 28 29 29 29 2 2 34 34 35 35 3 3 3 36 36 36 37 37 37 9 9 14 14 9 9 13 13 10 10 38 38 39 39 11 11 11 16 16 16 11 11 15 15 11 11 40 40 13 13 41 41 42 42 13 13 43 43 14 14 44 44 15 15 22 22 15 15 21 21 19 19 46 46 19 19 47 47 21 21 50 50 22 22 51 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 17 17 17 17 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 17 17 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 7 26 27 7 26 27 8 28 29 8 28 29 11 34 35 11 34 35 5 30 31 5 30 31 6 32 33 6 32 33 12 36 37 12 36 37 1 12 1 12 3 30 31 3 30 31 3 30 31 3 32 33 3 32 33 3 32 33 13 14 13 14 13 14 17 38 39 17 38 39 17 38 39 15 16 15 16 18 40 18 40 1 4 1 4 1 4 19 41 42 19 41 42 20 43 20 43 20 44 20 44 21 22 21 22 21 22 18 45 18 45 16 45 16 45 23 46 23 46 24 47 24 47 25 50 25 50 25 51 25 51 24 52 24 52 23 52 23 58.0374 -62.7704 177.9525 -175.9313 63.2609 -56.0162 -57.7051 -178.083 63.3562 176.1134 55.7355 -62.8252 162.4759 42.9481 -73.1153 -72.6043 167.8678 51.8045 57.7568 177.8531 -63.1235 -175.4802 -55.3838 63.6396 -57.3636 -177.0939 63.8948 176.7609 57.0306 -61.9807 164.262 45.914 -71.878 -70.7942 170.8578 53.0658 1.6163 -177.0521 -179.3465 1.9852 -58.3323 -177.8611 64.315 64.2502 -55.2786 -173.1025 -177.8947 62.5765 -55.2473 57.5486 177.536 -64.9887 177.3561 -62.6565 54.8189 -64.6844 55.303 172.7784 152.1119 -30.8804 -89.1264 87.8813 27.0918 -155.9005 -164.0124 71.8895 -45.7241 -44.8327 -168.9308 73.4556 70.8024 -53.2957 -170.9093 -3.3372 177.0032 179.659 -0.0005 -177.255 3.0652 -0.1764 -179.8562 32.7006 -148.6566 157.7133 -23.6438 -85.2158 93.427 -72.5534 166.4151 51.0232 107.1058 -13.9257 -129.3176 0.1068 -179.7628 -179.5641 0.5663 0.2471 179.957 179.9153 -0.3748 -38.6122 143.4053 82.3041 -95.6785 -163.298 18.7195 -0.0376 -179.919 179.831 -0.0504 -0.1381 179.7428 -179.8473 0.0336 -177.8677 2.7456 0.1522 -179.2345 177.8013 -2.1429 -0.2333 179.8225 -0.0252 179.9771 179.3577 -0.6401 0.1871 179.9261 -179.8689 -0.1298 -0.025 -179.9297 179.9728 0.0681 -0.0549 179.8498 -179.7935 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 310.2441999999998 AuxInfo=1/0/N:25,23,24,20,18,21,22,16,14,12,10,7,8,5,6,15,9,19,13,11,17,4,3,2,1/E:(2,3)(6,7)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,18.3,19.3,20.3,21.3,25.1/rA:52O1NNNCCCCCCC3CC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s3s5;s3s6;s2;s3;s9;s10;s11;s11;s13;s13;s1s4s12;s14;s15;s16s18;s19;s19;s21;s22;s23s24;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s14;s15;s15;s16;s18;s20;s21;s22;s4;s4;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3355264 0.1135224 0.0969805 -9.91572 -9.91206 -9.91098 -9.91032 -9.90955 -9.90814 -9.90658 -9.90342 -9.90330 -9.90240 -9.90231 -9.90212 -9.90195 -9.90108 -9.89991 -9.89873 -9.89626 -9.89486 -9.89459 -9.89065 -0.96642 -0.84538 -0.81830 -0.81150 -0.79036 -0.77712 -0.72020 -0.70234 -0.68626 -0.67974 -0.67780 -0.67228 -0.63425 -0.61439 -0.58842 -0.56633 -0.55406 -0.54899 -0.53992 -0.52907 -0.51315 -0.50716 -0.48496 -0.47823 -0.46581 -0.44941 -0.44574 -0.42913 -0.42103 -0.41478 -0.41166 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4.8796 18.2892 42.8085 -11249.6266 -3245.8744 -1186.3903 435.3301 -64.1675 -277.9333 -82.0920 -60.3050 -50.4629 -2052.3795 -1854.0309 -694.3689 117.3066 14.6242 -148.0874 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 310.2441999999998 AuxInfo=1/0/N:25,23,24,20,18,21,22,16,14,12,10,7,8,5,6,15,9,19,13,11,17,4,3,2,1/E:(2,3)(6,7)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,18.3,19.3,20.3,21.3,25.1/rA:52O1NNNCCCCCCC3CC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s3s5;s3s6;s2;s3;s9;s10;s11;s11;s13;s13;s1s4s12;s14;s15;s16s18;s19;s19;s21;s22;s23s24;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s14;s15;s15;s16;s18;s20;s21;s22;s4;s4;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3060617 0.0977471 0.0843433 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= 291 291 291 292 292 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 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= 17268 LenP2D= 52774. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 5.73D-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= 288 289 289 290 291 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1054.04135824526 -1054.10091900995 -0.059560764689 -1054.34787467528 -0.246955665328 -1053.32754344662 1.020331228661 -1054.36853934971 -1.040995903085 -1054.47637182065 -0.107832470948 -1054.47692879174 -0.000556971082 -1054.47717758761 -0.000248795878 -1054.47719195559 -0.000014367976 -1054.47696569311 0.000226262484 -1054.47697172602 -0.000006032918 -1054.47696817595 0.000003550075 -1054.47697359396 -0.000005418009 -1054.47697371850 -0.000000124545 -1054.47697372412 -0.000000005613 -1054.47697372419 -0.000000000072 -1054.47697372422 -0.000000000037 -1054.47697372425 -0.000000000022 -1054.47697372 18 1.049770857893e+03 -6.755274680326e+03 2.500139456601e+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. -6.50263521e-01 1.32439937e+00 -1.59401371e-02 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 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.035992481 -0.059438058 -0.004237227 -0.001459769 0.011468578 -0.012724794 0.004060587 -0.017643474 0.003576797 -0.004751534 -0.003595619 -0.002317019 0.001486674 -0.011416826 0.006486630 -0.000094132 -0.007591085 0.007765800 -0.001967103 0.009808954 -0.004776560 -0.001461179 0.009951101 -0.006128524 0.006126700 -0.007068988 -0.001933971 -0.002318736 0.008048336 -0.007720007 0.002679915 0.001539636 -0.004991335 -0.007718906 -0.000481031 -0.003400055 -0.009549658 0.002771024 -0.001056435 0.006890271 -0.004944613 -0.002776796 -0.011843248 0.000281352 -0.010800963 -0.003454048 0.001520162 0.002198563 -0.017041263 0.059447366 0.010553288 0.001599585 -0.008523239 0.004798016 -0.004351124 -0.001134704 -0.006506174 -0.007161113 -0.003245767 0.008701542 -0.003607552 -0.002624354 0.003778973 0.000164571 0.001208836 -0.002095526 0.001462697 0.001506874 0.010216846 0.004573177 0.007086446 -0.007925149 0.006608507 0.006960250 0.002585731 -0.000530591 0.004026736 0.000926215 -0.000437513 0.000889706 0.001675014 0.003639897 -0.000534632 -0.003562975 0.001707847 -0.000931624 -0.002708242 -0.001443413 0.000667317 0.002346228 -0.001184210 -0.001958948 0.002708719 -0.001145793 -0.001204167 -0.001565485 0.001194226 -0.003848323 -0.001014970 0.003649844 0.002196251 0.002589702 0.002316066 0.000839435 0.000766386 -0.005276942 0.002843706 0.002568230 -0.002350078 -0.001413933 0.000780402 0.002129012 -0.000346366 0.000914580 0.001815347 -0.003543602 0.001378252 0.002086405 0.000056374 -0.001268728 0.002399334 -0.003919308 0.002100012 0.001983073 0.003676906 0.002233663 -0.004294602 0.003814196 0.000158747 0.000434532 -0.004836634 0.002574596 -0.003615393 -0.001571103 0.003932307 -0.001635244 -0.002770992 0.002533976 -0.001908596 -0.001770210 -0.005790881 0.010646994 -0.003998975 0.001780052 -0.012349430 0.011792476 -0.000542183 0.000993427 0.000849204 0.004894135 0.002435179 0.002935360 -0.003230382 0.003874821 0.004169993 0.001550982 0.059447366 0.008914768 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1054.49141608212 -1054.49143154249 -0.000015460373 -1054.49143156698 -0.000000024486 -1054.49143158882 -0.000000021839 -1054.49143160670 -0.000000017881 -1054.49143160847 -0.000000001774 -1054.49143160855 -0.000000000075 -1054.49143160858 -0.000000000030 -1054.49143161 8 1.049027938584e+03 -6.613691715585e+03 2.429690975880e+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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.730255 -14.023021 -13.985791 -13.984094 -10.004753 -9.918676 -9.915924 -9.914199 -9.913168 -9.912543 -9.911749 -9.910954 -9.908727 -9.907080 -9.905853 -9.905829 -9.905625 -9.905265 -9.904480 -9.903637 -9.900544 -9.900360 -9.899379 -9.899072 -9.892115 -0.942717 -0.854429 -0.826463 -0.819359 -0.781391 -0.769286 -0.712727 -0.703145 -0.684756 -0.683613 -0.672761 -0.667440 -0.637208 -0.612324 -0.591145 -0.572868 -0.556312 -0.544767 -0.535890 -0.526473 -0.520281 -0.506762 -0.488002 -0.484420 -0.459824 -0.450743 -0.444413 -0.430021 -0.419069 -0.412820 -0.408581 -0.405083 -0.402991 -0.399633 -0.396298 -0.383245 -0.377820 -0.372151 -0.368961 -0.362758 -0.359479 -0.356362 -0.351391 -0.346206 -0.344208 -0.333446 -0.330103 -0.316912 -0.314039 -0.307868 -0.302248 -0.301084 -0.299582 -0.296729 -0.293099 -0.285757 -0.282241 -0.278674 -0.229372 -0.225290 -0.219737 -0.216267 -0.209016 -0.200700 -0.163307 -0.161383 -0.040850 -0.037351 -0.032966 -0.026924 -0.021053 0.050566 0.074957 0.080117 0.087891 0.091025 0.093945 0.097181 0.099650 0.105576 0.108561 0.114279 0.118636 0.130080 0.133319 0.135420 0.136118 0.136974 0.140208 0.142693 0.145572 0.147384 0.148464 0.151546 0.155932 0.160527 0.162490 0.167287 0.171196 0.178868 0.181946 0.185988 0.186227 0.189818 0.197398 0.201839 0.206317 0.208588 0.218387 0.220341 0.225189 0.227317 0.230979 0.233999 0.239906 0.247765 0.250514 0.253080 0.257312 0.272023 0.274068 0.282910 0.287475 0.296204 0.297673 0.300305 0.309236 0.309644 0.316688 0.325247 0.332212 0.334765 0.341050 0.345690 0.348813 0.351778 0.357715 0.364100 0.365189 0.369966 0.372460 0.374538 0.378271 0.384665 0.385805 0.389668 0.392448 0.397320 0.399990 0.403671 0.406998 0.413837 0.418123 0.421487 0.426105 0.428625 0.439401 0.441812 0.448179 0.453473 0.456292 0.469081 0.477129 0.483085 0.487920 0.496169 0.497168 0.501236 0.503388 0.509651 0.517102 0.520551 0.527177 0.550104 0.553105 0.573842 0.582177 0.592984 0.605838 0.611497 0.621747 0.628756 0.633364 0.635590 0.645822 0.654531 0.675927 0.685433 0.708065 0.720032 0.734684 0.750366 0.761309 0.772149 0.793456 0.804306 0.810150 0.824121 0.836844 0.840847 0.859522 0.870725 0.886051 0.893165 0.904215 0.906492 0.909349 0.915072 0.929933 0.933793 0.947047 0.952046 0.959539 0.978257 0.993182 1.006396 1.012054 1.025045 1.026076 1.030219 1.035961 1.046524 1.058860 1.065581 1.079661 1.101704 1.104492 1.110616 1.138162 1.143159 1.149969 1.153333 1.184662 1.190454 1.194661 1.219924 1.226465 1.238521 1.249454 1.270033 1.283677 1.305004 1.322562 1.340264 1.367170 1.387417 1.412194 1.446031 1.508078 1.514571 1.545225 1.558337 1.625137 1.685429 22.311544 22.377386 22.427637 22.520273 22.548177 22.553192 22.560285 22.583310 22.588724 22.594989 22.624905 22.643110 22.655868 22.666723 22.681827 22.685693 22.691767 22.705536 22.733158 22.778925 22.805150 31.443512 31.550884 31.560006 41.554582 29.117766 22.046082 22.048957 22.049189 15.959040 15.956571 15.955874 15.958204 15.957471 15.957300 15.957435 15.954986 15.957061 15.953976 15.955914 15.955734 15.955613 15.955753 15.956298 15.954936 15.954517 15.955657 15.954662 15.955808 15.953878 2.488092 1.654869 2.135986 1.783911 1.470472 1.500417 1.487281 1.469576 1.527000 1.521417 1.599422 1.637669 1.594729 1.564489 1.557959 1.452941 1.587994 1.436395 1.485737 1.472068 1.548764 1.460147 1.348287 1.291552 0.995720 1.140272 1.103592 1.195147 1.165431 1.196500 1.300197 1.316134 1.227882 1.202304 1.255823 1.345505 1.186062 1.202555 1.294073 1.498029 1.225215 1.361742 1.222512 1.271163 1.655671 1.444926 1.376271 1.205833 1.140175 1.253763 1.328396 1.157684 1.306568 1.316906 1.358033 1.455443 1.476776 1.546643 2.002680 1.126050 1.181794 1.165819 1.220889 2.345150 1.696496 1.630289 1.326132 1.398980 1.425956 1.429724 2.126932 1.283335 1.478392 1.147420 1.345509 1.395744 1.344435 1.177952 1.233218 1.279950 1.372847 1.249527 1.224831 1.131272 1.330923 1.182518 1.318579 1.212166 1.267230 1.168171 1.247206 1.236951 1.288990 1.288960 1.423417 1.309340 1.266910 1.238992 1.388661 1.350361 1.416914 1.461890 1.228878 1.324733 1.356113 1.368320 1.502527 1.160943 1.509818 1.377998 1.223090 1.169269 1.247188 1.606500 1.359367 1.265544 1.379485 1.270852 1.459154 1.407090 1.238691 1.427442 1.639460 1.628364 1.497189 1.515078 1.455449 1.637834 1.560133 1.672863 1.589272 2.085009 1.896107 1.596049 1.788839 1.778637 1.612598 1.901535 1.813991 1.828514 2.019597 1.538374 1.886534 1.858150 1.860135 1.637425 2.029598 1.623174 1.724616 1.954794 2.116778 1.837345 2.107688 1.881487 1.856571 1.921783 1.935925 1.872346 2.228971 2.206530 2.156111 2.049810 1.992714 1.996806 2.222587 2.078126 2.232746 2.159123 2.518873 2.388661 2.106324 2.074952 2.000954 2.006586 2.081771 2.132935 1.974776 2.121202 2.058977 2.319352 2.286071 2.966442 2.325430 2.600380 2.167311 2.330884 1.830118 2.431401 2.241851 2.854525 2.423634 2.385562 2.312520 2.434616 2.325554 2.682416 2.452541 2.418966 2.560020 2.716709 2.734624 2.660389 2.652873 2.811278 2.962552 2.846538 2.943579 2.976689 2.963864 2.829533 2.793561 2.970742 2.913951 2.815961 2.940748 2.926576 2.951169 2.932467 2.897305 2.787176 2.974135 2.688367 3.005463 2.916001 2.566510 2.712510 2.643665 2.784098 2.717012 2.615959 2.580717 2.630605 2.694269 2.666132 2.634851 2.636924 2.763733 2.928407 2.860419 2.958252 2.872438 2.840609 3.006778 3.048442 2.735248 2.908994 2.891666 2.961072 2.936808 2.954802 2.981523 4.013236 3.921495 5.048114 57.409197 57.406518 57.406409 57.400404 57.411279 57.410467 57.407012 57.404338 57.411726 57.404933 57.382955 57.399013 57.389549 57.392297 57.395267 57.395128 57.389390 57.386659 57.401602 57.381390 57.387541 80.074397 80.072902 80.071987 105.845865 1.049027938584D+03 PT14206.100S 2017-11-22T01:36:44.000+01:00 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 1.13242 0.85928 0.97031 0.83235 1.21192 1.15332 1.05132 0.34156 0.29814 0.37721 1.15956 0.83067 0.84149 0.78764 0.88332 1.13036 0.95094 0.08142 0.31108 0.11427 1.15953 0.83073 0.83857 0.78517 0.89115 1.12835 0.95379 0.07095 0.32513 0.11116 1.15914 0.83127 0.82705 0.72044 0.99865 0.97565 1.17295 0.22747 0.18516 0.53499 1.17434 0.81414 0.73133 0.63599 0.84164 0.94073 0.84450 0.05167 0.20397 0.13244 1.17431 0.81407 0.72820 0.66275 0.90084 0.86230 0.87100 0.06876 0.13620 0.13443 1.17435 0.81414 0.73195 0.63514 0.89585 0.86227 0.86497 0.12615 0.15663 0.12182 1.17434 0.81411 0.72953 0.65368 0.84296 0.94040 0.84394 0.05906 0.20882 0.13165 1.17429 0.81403 0.72442 0.73518 0.80363 0.94739 0.89670 0.04693 0.25729 0.14752 1.17435 0.81420 0.73292 0.63458 0.80677 0.88444 0.93331 0.04996 0.10027 0.20517 1.17434 0.81377 0.75272 0.42377 0.87071 0.89326 0.84123 -0.04627 -0.07373 0.03145 1.17424 0.81415 0.72753 0.62764 0.86886 0.89760 0.92542 0.12435 0.15911 0.22388 1.17436 0.81383 0.75324 0.40492 0.88012 0.87299 0.84774 -0.09461 -0.04397 0.04946 1.17435 0.81395 0.75300 0.54678 0.88914 0.89459 0.84575 0.17762 0.15126 0.12046 1.17418 0.81407 0.71558 0.76669 0.91102 0.87675 0.92193 0.24540 0.11103 0.27999 1.17436 0.81398 0.75233 0.53304 0.88188 0.90000 0.85115 0.21557 0.14822 0.16572 1.17457 0.81411 0.79417 0.22819 0.91511 0.83363 0.73478 0.11954 0.01521 0.14583 1.17437 0.81411 0.75327 0.52635 0.87053 0.90310 0.85324 0.04910 0.16353 0.14906 1.17438 0.81394 0.75932 0.35643 0.82435 0.84322 0.92618 0.03653 0.02203 -0.31066 1.17438 0.81411 0.75412 0.52289 0.87911 0.88979 0.85558 0.12466 0.04397 0.19494 1.17434 0.81397 0.75121 0.54673 0.83849 0.86561 0.93113 0.17794 0.15211 0.14218 1.17435 0.81401 0.75099 0.54762 0.83781 0.85791 0.93697 0.18159 0.15307 0.21750 1.17438 0.81409 0.75514 0.51756 0.82991 0.85014 0.94227 0.12752 0.08519 0.13768 1.17438 0.81410 0.75484 0.52128 0.83403 0.85644 0.93152 0.16570 0.15486 0.02308 1.17438 0.81414 0.75416 0.52706 0.84219 0.86215 0.91902 0.19747 0.18173 -0.01512 0.51230 0.29873 0.51442 0.28626 0.51280 0.26051 0.51135 0.26498 0.51429 0.28212 0.51231 0.29504 0.51557 0.29118 0.51187 0.29124 0.51091 0.27204 0.51694 0.25819 0.51009 0.26031 0.51270 0.27517 0.50985 0.25008 0.50365 0.24043 0.51524 0.21810 0.50909 0.25089 0.51153 0.26415 0.52119 0.23402 0.52005 0.24990 0.52025 0.25075 0.51869 0.22612 0.52088 0.23641 0.49506 0.17954 0.50360 0.19134 0.51985 0.25147 0.51978 0.25250 0.52009 0.24983 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 N N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.227836 -0.090756 -0.094518 -0.632761 -0.370760 -0.352858 -0.383284 -0.398483 -0.547385 -0.335957 0.318755 -0.542770 0.341931 -0.366906 -0.816644 -0.436245 0.224865 -0.256667 0.554279 -0.253541 -0.393709 -0.471839 -0.233883 -0.230231 -0.257181 0.188971 0.199324 0.226695 0.223670 0.203593 0.192652 0.193251 0.196885 0.217050 0.224871 0.229601 0.212132 0.240073 0.255915 0.266666 0.240023 0.224313 0.244792 0.230058 0.229003 0.255191 0.242705 0.325401 0.305063 0.228683 0.227726 0.230077 0.00000 -9.91868 -9.91592 -9.91420 -9.91317 -9.91254 -9.91175 -9.91095 -9.90873 -9.90708 -9.90585 -9.90583 -9.90562 -9.90526 -9.90448 -9.90364 -9.90054 -9.90036 -9.89938 -9.89907 -9.89211 -0.94272 -0.85443 -0.82646 -0.81936 -0.78139 -0.76929 -0.71273 -0.70315 -0.68476 -0.68361 -0.67276 -0.66744 -0.63721 -0.61232 -0.59115 -0.57287 -0.55631 -0.54477 -0.53589 -0.52647 -0.52028 -0.50676 -0.48800 -0.48442 -0.45982 -0.45074 -0.44441 -0.43002 -0.41907 -0.41282 -0.40858 -0.40508 -0.40299 -0.39963 -0.39630 -0.38325 -0.37782 -0.37215 -0.36896 -0.36276 -0.35948 -0.35636 -0.35139 -0.34621 -0.34421 -0.33345 -0.33010 -0.31691 -0.31404 -0.30787 -0.30225 -0.30108 -0.29958 -0.29673 -0.29310 -0.28576 -0.28224 -0.27867 -0.22937 -0.22529 -0.21974 -0.21627 -0.20902 -0.20070 -0.16331 -0.16138 -0.04085 -0.03735 -0.03297 -0.02692 -0.02105 0.05057 0.07496 0.08012 0.08789 0.09102 0.09395 0.09718 0.09965 0.10558 0.10856 0.11428 0.11864 0.13008 0.13332 0.13542 0.13612 0.13697 0.14021 0.14269 0.14557 0.14738 0.14846 0.15155 0.15593 0.16053 0.16249 0.16729 0.17120 0.17887 0.18195 0.18599 0.18623 0.18982 0.19740 0.20184 0.20632 0.20859 0.21839 0.22034 0.22519 0.22732 0.23098 0.23400 0.23991 0.24776 0.25051 0.25308 0.25731 0.27202 0.27407 0.28291 0.28748 0.29620 0.29767 0.30031 0.30924 0.30964 0.31669 0.32525 0.33221 0.33477 0.34105 0.34569 0.34881 0.35178 0.35772 0.36410 0.36519 0.36997 0.37246 0.37454 0.37827 0.38466 0.38581 0.38967 0.39245 0.39732 0.39999 0.40367 0.40700 0.41384 0.41812 0.42149 0.42610 0.42863 0.43940 0.44181 0.44818 0.45347 0.45629 0.46908 0.47713 0.48308 0.48792 0.49617 0.49717 0.50124 0.50339 0.50965 0.51710 0.52055 0.52718 0.55010 0.55310 0.57384 0.58218 0.59298 0.60584 0.61150 0.62175 0.62876 0.63336 0.63559 0.64582 0.65453 0.67593 0.68543 0.70806 0.72003 0.73468 0.75037 0.76131 0.77215 0.79346 0.80431 0.81015 0.82412 0.83684 0.84085 0.85952 0.87073 0.88605 0.89316 0.90422 0.90649 0.90935 0.91507 0.92993 0.93379 0.94705 0.95205 0.95954 0.97826 0.99318 1.00640 1.01205 1.02505 1.02608 1.03022 1.03596 1.04652 1.05886 1.06558 1.07966 1.10170 1.10449 1.11062 1.13816 1.14316 1.14997 1.15333 1.18466 1.19045 1.19466 1.21992 1.22647 1.23852 1.24945 1.27003 1.28368 1.30500 1.32256 1.34026 1.36717 1.38742 1.41219 1.44603 1.50808 1.51457 1.54523 1.55834 1.62514 1.68543 22.31154 22.37739 22.42764 22.52027 22.54818 22.55319 22.56029 22.58331 22.58872 22.59499 22.62490 22.64311 22.65587 22.66672 22.68183 22.68569 22.69177 22.70554 22.73316 22.77892 22.80515 31.44351 31.55088 31.56001 41.55458 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 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1S|2S|51 H 1S|2S|52 H 1S|2S 1.13252 0.85920 0.97362 0.85297 1.23349 1.04536 1.09916 0.38222 0.36883 0.31696 1.15941 0.83085 0.83119 0.75892 0.89316 1.16649 0.94794 0.07077 0.34454 0.09422 1.15942 0.83085 0.83209 0.75905 0.89625 1.16295 0.94588 0.05738 0.34908 0.08529 1.15916 0.83127 0.82760 0.72486 0.98751 1.14110 1.00657 0.21977 0.48099 0.24133 1.17433 0.81415 0.73143 0.63266 0.85336 0.94016 0.84003 0.05823 0.20093 0.12190 1.17431 0.81414 0.72976 0.64626 0.89427 0.87171 0.87312 0.07033 0.15580 0.14202 1.17433 0.81414 0.73151 0.63096 0.89258 0.87241 0.86675 0.10355 0.16315 0.12847 1.17432 0.81414 0.73037 0.63823 0.85524 0.93725 0.84287 0.04906 0.20201 0.12520 1.17429 0.81406 0.72509 0.71572 0.79972 0.94434 0.90570 0.04023 0.22914 0.15403 1.17433 0.81422 0.73257 0.62486 0.80535 0.88840 0.93784 0.03950 0.12980 0.18410 1.17439 0.81378 0.75187 0.45238 0.88798 0.85390 0.83880 -0.09963 -0.01468 0.06194 1.17425 0.81417 0.72717 0.64064 0.85628 0.90538 0.92257 0.10598 0.18614 0.19579 1.17439 0.81388 0.75055 0.43548 0.89648 0.84217 0.84105 -0.16079 0.04386 0.03489 1.17437 0.81396 0.75100 0.56537 0.92922 0.84712 0.84034 0.18896 0.14638 0.12341 1.17422 0.81408 0.71678 0.75426 0.91584 0.86155 0.91685 0.24536 0.09716 0.24805 1.17440 0.81402 0.75217 0.54768 0.90810 0.85851 0.84576 0.21422 0.15358 0.15449 1.17462 0.81410 0.79288 0.24984 0.90906 0.73499 0.80707 0.12191 0.12463 0.04231 1.17441 0.81413 0.75274 0.54204 0.89339 0.86192 0.85135 0.00301 0.18902 0.17033 1.17444 0.81397 0.75740 0.39171 0.77698 0.87208 0.91839 0.14908 -0.06493 -0.28259 1.17441 0.81415 0.75370 0.53235 0.90208 0.85114 0.85286 0.07323 0.11202 0.18561 1.17438 0.81401 0.75076 0.56667 0.78415 0.90456 0.92562 0.21578 0.10092 0.15548 1.17439 0.81406 0.75087 0.55246 0.78964 0.89472 0.92838 0.22649 0.10293 0.20533 1.17442 0.81413 0.75543 0.52488 0.77743 0.89075 0.93417 0.21351 0.01856 0.12248 1.17442 0.81414 0.75519 0.52352 0.77875 0.89824 0.92551 0.21519 0.09589 0.04349 1.17442 0.81417 0.75435 0.53725 0.78617 0.90765 0.90935 0.23211 0.15202 -0.01686 0.50989 0.30474 0.51553 0.28183 0.51490 0.26389 0.50937 0.28891 0.51534 0.27404 0.50971 0.30572 0.51795 0.28484 0.50908 0.30730 0.51221 0.26739 0.51286 0.26253 0.51097 0.23354 0.51091 0.30641 0.51479 0.27312 0.50377 0.24055 0.51122 0.21136 0.51082 0.25411 0.51283 0.26312 0.51712 0.24780 0.51641 0.25873 0.51636 0.25797 0.51509 0.23737 0.51658 0.25210 0.48805 0.17847 0.49345 0.19374 0.51634 0.25974 0.51631 0.25871 0.51605 0.25666 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 N N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.264330 -0.097496 -0.078246 -0.620149 -0.367174 -0.371708 -0.377861 -0.368693 -0.502304 -0.330971 0.279267 -0.528379 0.328040 -0.380142 -0.744150 -0.422906 0.228589 -0.252331 0.493477 -0.251546 -0.392346 -0.439264 -0.225754 -0.224330 -0.250626 0.185371 0.202633 0.221214 0.201711 0.210615 0.184576 0.197204 0.183624 0.220402 0.224605 0.255490 0.182676 0.212088 0.255673 0.277422 0.235065 0.224048 0.235075 0.224854 0.225671 0.247542 0.231315 0.333475 0.312808 0.223914 0.224981 0.227281 0.00000 -4.58399834e-01 6.88402719e-01 1.11619898e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1651 1.7497 2.8371 3.5310 -161.8783 -146.4736 -134.9368 10.7141 24.4786 2.6615 -14.1154 1.2893 12.8261 10.7141 24.4786 2.6615 -137.5079 20.0086 22.1676 25.4726 62.4338 193.6400 17.8638 6.6650 20.4101 41.3277 -12981.3404 -3367.5542 -1265.6245 906.7444 1229.6270 158.0393 57.2108 45.8286 145.5739 -2724.4692 -1945.7238 -710.6917 178.6128 -31.8386 112.1361 0 -1054.4914316 6.174E-9 6.972E-6 -10.4944527,0.9585572,9.5358956,7.9656694,18.1992345,1.9787772 C01 [X(C21H27N3O1)] -0.4583998 0.6884027 1.116199 @ 0.000007087 -0.000014606 -0.000022839 0.000006223 -0.000003607 0.000012636 -0.000007463 -0.000000540 0.000009839 0.000005771 0.000001028 -0.000005067 0.000000487 0.000009345 -0.000006077 -0.000006895 -0.000003899 -0.000015871 0.000001401 0.000010331 0.000014160 0.000011883 -0.000001514 -0.000005787 -0.000010352 -0.000002553 0.000004502 0.000007285 -0.000004610 0.000000820 -0.000008108 0.000017209 -0.000008796 0.000009546 -0.000005705 -0.000016020 0.000010634 -0.000008223 0.000001653 -0.000002864 -0.000009247 0.000003479 0.000000648 -0.000000170 -0.000002470 -0.000004695 -0.000006137 0.000006146 -0.000018128 0.000021164 0.000042406 0.000006684 0.000002323 -0.000004568 0.000001227 0.000000611 0.000014838 -0.000006304 0.000005292 -0.000005472 0.000006462 -0.000004908 -0.000003916 -0.000004349 0.000007170 -0.000004225 0.000000073 0.000004468 -0.000004857 -0.000000603 -0.000002762 -0.000000504 0.000001024 -0.000000094 0.000004306 0.000000325 -0.000002444 -0.000001537 0.000001660 -0.000000584 -0.000000981 -0.000002250 0.000001851 0.000002582 -0.000000295 0.000002658 0.000004968 0.000000332 -0.000004303 -0.000005356 0.000003182 -0.000004580 -0.000001485 -0.000004698 -0.000000723 0.000000772 -0.000004611 0.000000746 0.000002529 0.000004098 0.000002540 -0.000004854 0.000001065 -0.000001903 -0.000004556 -0.000002679 0.000000372 -0.000004155 0.000004034 0.000000770 0.000001439 -0.000005730 0.000001301 0.000001021 0.000002902 0.000000399 0.000009787 -0.000003113 0.000000260 0.000002287 -0.000001205 0.000005146 -0.000009179 0.000002393 -0.000003852 0.000002032 0.000003233 -0.000000842 -0.000002257 -0.000003379 -0.000000119 -0.000003367 0.000001222 0.000000589 -0.000001340 -0.000000047 0.000003156 -0.000002788 0.000001090 0.000001945 0.000002464 -0.000008100 -0.000005830 0.000003441 0.000003524 -0.000003962 -0.000000501 -0.000000336 -0.000000606 -0.000001231 0.000001005 -0.000000390 0.000001595 -0.000000296 -0.000001964 0.000000357 310.2441999999998 AuxInfo=1/0/N:25,23,24,20,18,21,22,16,14,12,10,7,8,5,6,15,9,19,13,11,17,4,3,2,1/E:(2,3)(6,7)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,18.3,19.3,20.3,21.3,25.1/rA:52O1NNNCCCCCCC3CC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s3s5;s3s6;s2;s3;s9;s10;s11;s11;s13;s13;s1s4s12;s14;s15;s16s18;s19;s19;s21;s22;s23s24;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s14;s15;s15;s16;s18;s20;s21;s22;s4;s4;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000216748 EM64L-G09RevD.01 22-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 150 C1[X(C21H27N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 310.2441999999998 0 1 AuxInfo=1/0/N:25,23,24,20,18,21,22,16,14,12,10,7,8,5,6,15,9,19,13,11,17,4,3,2,1/E:(2,3)(6,7)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,18.3,19.3,20.3,21.3,25.1/rA:52O1NNNCCCCCCC3CC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s3s5;s3s6;s2;s3;s9;s10;s11;s11;s13;s13;s1s4s12;s14;s15;s16s18;s19;s19;s21;s22;s23s24;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s14;s15;s15;s16;s18;s20;s21;s22;s4;s4;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17107.inp" -scrdir="/scratch/" chk=000216748-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 000216748 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000151 0.000043 0.064849 0.023979 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.462469e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2080.4813525438 304 708 304 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 C21H27N3O 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 0 310.2441999999998 AuxInfo=1/0/N:25,23,24,20,18,21,22,16,14,12,10,7,8,5,6,15,9,19,13,11,17,4,3,2,1/E:(2,3)(6,7)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,18.3,19.3,20.3,21.3,25.1/rA:52O1NNNCCCCCCC3CC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s3s5;s3s6;s2;s3;s9;s10;s11;s11;s13;s13;s1s4s12;s14;s15;s16s18;s19;s19;s21;s22;s23s24;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s14;s15;s15;s16;s18;s20;s21;s22;s4;s4;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3060617 0.0977471 0.0843433 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= 17268 LenP2D= 52774. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 5.73D-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= 289 289 289 289 289 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1054.06677817404 -1054.06804847000 -0.001270295959 -1054.33320118370 -0.265152713699 -1053.95675184587 0.376449337827 -1054.45008553742 -0.493333691555 -1054.48903733117 -0.038951793749 -1054.49120589984 -0.002168568671 -1054.49134025680 -0.000134356957 -1054.49136674951 -0.000026492712 -1054.49137445820 -0.000007708686 -1054.49137980868 -0.000005350485 -1054.49138541528 -0.000005606591 -1054.49138315920 0.000002256073 -1054.49138608032 -0.000002921117 -1054.49138609288 -0.000000012557 -1054.49138609397 -0.000000001096 -1054.49138609407 -0.000000000096 -1054.49138609398 0.000000000094 -1054.49138609 18 1.049028095539e+03 -6.613692028552e+03 2.429691194375e+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= 700000000 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= 1.94D-14 1.00D-09 XBig12= 3.66D+02 7.26D+00. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 1.94D-14 1.00D-09 XBig12= 1.01D+02 1.96D+00. 156 vectors produced by pass 2 Test12= 1.94D-14 1.00D-09 XBig12= 2.46D-01 3.89D-02. 156 vectors produced by pass 3 Test12= 1.94D-14 1.00D-09 XBig12= 9.70D-05 8.05D-04. 85 vectors produced by pass 4 Test12= 1.94D-14 1.00D-09 XBig12= 1.29D-08 1.03D-05. 3 vectors produced by pass 5 Test12= 1.94D-14 1.00D-09 XBig12= 1.33D-12 6.65D-08. 3 vectors produced by pass 6 Test12= 1.94D-14 1.00D-09 XBig12= 9.03D-16 1.94D-09. InvSVY: IOpt=1 It= 1 EMax= 1.66D-14 Solved reduced A of dimension 715 with 159 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 241.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 258.131 -15.129 244.780 -7.056 12.452 221.155 387.608 -18.551 429.340 -24.177 35.426 448.511 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10196.500S 2017-11-22T02:19:29.000+01:00 -18.73025 -14.02302 -13.98578 -13.98410 -10.00475 -9.91867 -9.91593 -9.91420 -9.91316 -9.91254 -9.91175 -9.91095 -9.90872 -9.90708 -9.90585 -9.90583 -9.90562 -9.90527 -9.90448 -9.90364 -9.90055 -9.90036 -9.89937 -9.89907 -9.89211 -0.94272 -0.85443 -0.82646 -0.81935 -0.78139 -0.76928 -0.71272 -0.70314 -0.68475 -0.68361 -0.67276 -0.66744 -0.63721 -0.61232 -0.59114 -0.57286 -0.55631 -0.54477 -0.53589 -0.52647 -0.52028 -0.50676 -0.48800 -0.48442 -0.45982 -0.45074 -0.44440 -0.43002 -0.41907 -0.41282 -0.40858 -0.40508 -0.40299 -0.39963 -0.39630 -0.38324 -0.37782 -0.37215 -0.36896 -0.36276 -0.35948 -0.35636 -0.35139 -0.34621 -0.34420 -0.33344 -0.33010 -0.31691 -0.31404 -0.30787 -0.30225 -0.30108 -0.29958 -0.29673 -0.29310 -0.28576 -0.28224 -0.27867 -0.22937 -0.22529 -0.21974 -0.21626 -0.20901 -0.20070 -0.16330 -0.16138 -0.04086 -0.03735 -0.03296 -0.02692 -0.02105 0.05056 0.07496 0.08011 0.08789 0.09103 0.09394 0.09718 0.09965 0.10559 0.10856 0.11429 0.11864 0.13008 0.13331 0.13542 0.13612 0.13698 0.14020 0.14269 0.14557 0.14739 0.14846 0.15155 0.15594 0.16053 0.16248 0.16729 0.17120 0.17888 0.18195 0.18599 0.18622 0.18982 0.19739 0.20184 0.20631 0.20860 0.21839 0.22034 0.22519 0.22732 0.23098 0.23400 0.23990 0.24776 0.25052 0.25308 0.25731 0.27201 0.27408 0.28291 0.28747 0.29620 0.29769 0.30030 0.30923 0.30964 0.31669 0.32524 0.33220 0.33477 0.34106 0.34569 0.34880 0.35177 0.35770 0.36410 0.36519 0.36998 0.37245 0.37454 0.37828 0.38466 0.38581 0.38968 0.39246 0.39733 0.39998 0.40367 0.40700 0.41385 0.41813 0.42150 0.42613 0.42863 0.43941 0.44181 0.44818 0.45347 0.45629 0.46909 0.47714 0.48308 0.48793 0.49617 0.49717 0.50124 0.50339 0.50964 0.51711 0.52055 0.52715 0.55012 0.55311 0.57382 0.58218 0.59299 0.60586 0.61150 0.62175 0.62876 0.63336 0.63560 0.64583 0.65455 0.67596 0.68544 0.70808 0.72004 0.73470 0.75041 0.76132 0.77215 0.79343 0.80430 0.81017 0.82413 0.83685 0.84083 0.85952 0.87072 0.88605 0.89316 0.90422 0.90650 0.90935 0.91507 0.92993 0.93380 0.94703 0.95205 0.95954 0.97826 0.99319 1.00642 1.01206 1.02506 1.02608 1.03022 1.03594 1.04652 1.05885 1.06559 1.07966 1.10171 1.10449 1.11062 1.13818 1.14316 1.14996 1.15334 1.18465 1.19045 1.19466 1.21991 1.22647 1.23853 1.24947 1.27003 1.28368 1.30501 1.32256 1.34025 1.36717 1.38742 1.41219 1.44603 1.50807 1.51457 1.54522 1.55834 1.62514 1.68543 22.31154 22.37739 22.42764 22.52027 22.54817 22.55320 22.56028 22.58331 22.58873 22.59500 22.62491 22.64311 22.65587 22.66673 22.68183 22.68569 22.69177 22.70554 22.73317 22.77892 22.80516 31.44351 31.55089 31.56001 41.55459 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 N N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.264331 -0.097634 -0.078265 -0.620100 -0.366735 -0.371985 -0.378203 -0.368290 -0.502287 -0.330965 0.279212 -0.528370 0.328064 -0.379900 -0.744025 -0.422988 0.228557 -0.252406 0.493278 -0.251561 -0.392336 -0.439207 -0.225777 -0.224319 -0.250569 0.185331 0.202557 0.221255 0.201735 0.210667 0.184604 0.197115 0.183614 0.220423 0.224612 0.255474 0.182656 0.212068 0.255669 0.277382 0.235039 0.224029 0.235064 0.224874 0.225654 0.247583 0.231296 0.333471 0.312805 0.223937 0.224967 0.227258 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O N N N C C C C C C C C C C C C C C C C C C C C C -0.264331 -0.097634 -0.078265 0.026177 0.021153 0.051006 0.017069 0.012439 -0.057253 0.107164 0.279212 -0.060633 0.328064 -0.102518 -0.284957 -0.187925 0.228557 -0.027532 0.493278 -0.025907 -0.144753 -0.207911 -0.001840 0.000648 -0.023311 0.00000 4.61801911e-01 5.56413293e-01 -1.18620506e+00 2.58130824e+02 -1.51289076e+01 2.44780049e+02 -7.05628793e+00 1.24518813e+01 2.21155056e+02 -7.7144 -5.5465 -2.0616 -0.0001 0.0002 0.0006 11.7770 22.8518 27.5492 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 11.3223 22.8369 27.5447 34.8589 40.6770 45.5749 56.0983 65.6327 79.1923 88.8785 137.8950 155.0030 171.2704 203.9915 222.4540 243.9888 247.7130 268.0651 285.3700 292.9734 334.7720 342.0921 392.7910 404.3061 405.4974 443.3900 446.2268 455.0911 479.4142 483.2964 497.6558 505.6001 529.6124 552.0290 582.0116 603.1028 614.5359 621.5630 628.2277 666.6679 704.3361 728.2937 735.8277 756.0653 761.8828 784.4389 791.4376 794.8243 812.8709 841.2441 846.7485 856.1779 871.3740 888.2131 903.0181 926.5143 947.5172 962.6242 979.5644 989.6299 990.0220 995.5916 1004.0568 1007.5666 1018.5543 1026.5210 1031.3987 1041.1413 1056.0760 1057.2417 1078.9763 1081.2662 1087.1222 1102.2962 1134.8739 1135.0480 1142.8289 1157.8119 1166.8998 1170.9055 1177.1072 1179.9764 1188.5789 1193.7992 1203.1633 1205.2661 1221.7480 1235.8029 1260.9000 1267.5409 1273.9888 1286.6318 1294.0848 1299.8935 1306.8238 1334.5234 1335.2440 1335.7937 1347.8973 1363.5806 1372.9159 1376.3214 1381.5962 1392.9198 1396.4840 1436.2998 1439.5369 1444.9067 1453.0159 1455.1296 1460.4702 1462.5477 1466.8021 1476.5638 1480.0702 1482.1116 1484.8151 1586.5931 1591.8864 1595.0491 1609.8586 1614.1006 1643.1277 2846.4150 2850.4746 2861.3890 2870.1112 2877.9510 2892.6973 2974.0389 2977.9397 2985.8708 3022.5147 3024.1464 3032.6419 3034.9103 3039.0780 3044.0411 3057.0530 3110.8580 3111.2367 3121.2341 3124.8438 3134.2424 3140.5066 3144.2126 3157.0814 3161.3743 3515.8380 3673.4275 5.9075 4.3472 5.3621 3.8971 4.2227 3.5079 3.8430 3.8468 4.2082 2.8952 4.4978 3.7987 3.7481 4.2269 3.1852 2.7607 2.9609 2.5216 2.3955 4.2990 2.0891 3.2130 2.5318 2.6955 2.1109 3.1559 2.6868 3.3295 2.7184 3.6086 1.4058 3.2567 1.7605 4.9163 2.5226 4.5516 5.3112 4.4380 1.9812 1.9740 2.1957 2.2905 2.3613 1.4636 3.7560 2.9848 1.5976 2.3467 3.0060 2.8264 1.9001 1.2486 2.9367 1.3601 1.4674 2.0857 1.7686 1.4641 1.3827 1.7117 5.5146 1.3188 2.2358 1.6363 2.1091 2.2544 1.9926 2.1317 1.8343 2.2078 1.8799 2.0311 2.1511 2.1078 2.3238 2.7865 2.7056 2.2919 1.0857 1.0590 1.2400 2.0169 1.1208 1.1667 1.3494 1.9659 2.3722 1.2696 1.5078 1.5468 1.3708 1.5600 1.3792 1.4040 1.2985 1.3368 1.3418 1.4008 1.7782 1.6595 1.6869 2.5757 5.6477 1.5992 1.8295 2.0926 2.2002 1.0915 1.1017 1.0842 1.1173 1.1284 1.1733 1.3148 1.1934 1.8245 1.6733 6.6662 6.0789 1.4208 6.2076 6.2225 3.6128 1.0714 1.0706 1.0701 1.0697 1.0690 1.0664 1.0613 1.0893 1.0588 1.0993 1.0902 1.0880 1.0914 1.0915 1.0883 1.0959 1.0871 1.0873 1.0858 1.0877 1.0912 1.0931 1.0958 1.1005 1.1014 1.0446 1.1043 0.0004 0.0013 0.0024 0.0028 0.0041 0.0043 0.0071 0.0098 0.0155 0.0135 0.0504 0.0538 0.0648 0.1036 0.0929 0.0968 0.1070 0.1068 0.1149 0.2174 0.1379 0.2215 0.2301 0.2596 0.2045 0.3655 0.3152 0.4063 0.3681 0.4966 0.2051 0.4905 0.2909 0.8827 0.5034 0.9754 1.1818 1.0102 0.4607 0.5169 0.6418 0.7158 0.7533 0.4929 1.2846 1.0822 0.5896 0.8735 1.1703 1.1785 0.8027 0.5393 1.3138 0.6322 0.7050 1.0549 0.9355 0.7993 0.7817 0.9877 3.1846 0.7702 1.3280 0.9787 1.2892 1.3996 1.2489 1.3614 1.2054 1.4540 1.2895 1.3991 1.4979 1.5089 1.7634 2.1151 2.0820 1.8102 0.8710 0.8554 1.0123 1.6546 0.9329 0.9796 1.1509 1.6826 2.0863 1.1424 1.4124 1.4643 1.3109 1.5215 1.3608 1.3977 1.3066 1.4027 1.4094 1.4726 1.9034 1.8180 1.8734 2.8747 6.3516 1.8281 2.1021 2.5435 2.6863 1.3426 1.3705 1.3526 1.4041 1.4221 1.4873 1.6890 1.5403 2.3613 2.1736 9.8869 9.0761 2.1298 9.4787 9.5516 5.7469 5.1145 5.1251 5.1624 5.1917 5.2166 5.2574 5.5310 5.6913 5.5619 5.9168 5.8745 5.8954 5.9225 5.9396 5.9417 6.0341 6.1984 6.2009 6.2322 6.2579 6.3154 6.3517 6.3828 6.4625 6.4857 7.6079 8.7796 0.0291 1.8250 9.0824 0.6121 1.3554 1.7639 1.0814 0.5379 0.7623 0.0138 0.6681 11.5621 0.6591 0.8756 3.2205 0.9500 3.2182 0.3157 1.0108 3.2726 12.6391 3.3800 0.6751 0.0561 0.4842 4.5202 4.2911 4.7680 3.2250 3.7214 70.3676 9.7114 124.3429 6.5218 31.1683 6.6022 4.1942 13.9329 17.0638 38.3786 33.0477 30.8286 36.8511 53.4007 2.3073 11.0352 4.9611 26.8771 7.9804 0.9437 0.6542 0.5448 6.4338 0.8413 1.8883 2.7911 5.2003 5.6016 0.1460 9.9562 0.7124 0.7399 47.0929 3.9577 5.5887 7.5426 3.7247 13.2530 0.4959 4.6172 10.8622 1.3442 15.1177 2.9721 35.2401 28.7026 43.9968 20.2111 2.9139 0.2008 0.2112 1.4062 0.9068 2.7311 0.9096 4.1398 3.1622 5.8729 4.1538 62.6373 10.9819 13.2539 26.2953 23.9632 4.9736 7.9274 20.2952 1.1032 41.8016 30.9313 80.1741 2.3411 0.5650 18.1936 5.6735 10.3699 8.9915 11.7620 1.2364 0.6065 7.1257 27.8742 14.4392 29.9625 13.2123 9.9002 7.6102 0.1198 0.8890 69.4519 8.5818 5.6598 276.4603 49.8393 48.6801 49.1882 51.9012 134.5297 128.7369 34.9196 16.9893 14.4876 14.5362 41.4622 49.0678 39.9242 5.5121 18.5331 35.5833 9.6181 8.9993 0.2852 8.9313 13.3120 15.5539 36.2271 41.8913 24.0590 27.7783 20.6273 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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