Gaussian 09 GINC-KIMIK2132 CBGUSER 000055880 EM64L-G09RevD.01 24-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 270.22009999999983 0 1 AuxInfo=1/0/N:22,14,9,6,19,20,15,16,18,12,10,13,21,11,17,7,3,8,5,4,2,1/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,18.3/rA:45ONCCCCC3C3CCC3C3C3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s3;s3;s4;s5s7;s6;s2s9;s5;s7;s8;s2;s11;s11;s1s13;s12s17;s15;s16;s19s20;s21;s3;s4;s5;s6;s6;s9;s9;s10;s10;s12;s13;s14;s14;s14;s15;s16;s18;s19;s20;s1;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6654.inp" -scrdir="/scratch/" chk=000055880.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000055880 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 2 3 3 3 3 4 4 5 5 5 6 6 6 7 7 8 9 9 9 10 10 11 11 12 12 13 13 14 14 14 15 15 16 16 17 18 19 19 20 20 21 22 22 22 17 42 4 10 14 4 5 6 23 7 24 8 11 25 9 26 27 8 12 13 10 28 29 30 31 15 16 18 32 17 33 34 35 36 19 37 20 38 18 39 21 40 21 41 22 43 44 45 1.3624 0.9727 1.4758 1.4709 1.4658 1.5609 1.564 1.5276 1.1048 1.5136 1.098 1.51 1.5137 1.0993 1.5208 1.0986 1.0952 1.4035 1.3877 1.3879 1.5243 1.0943 1.0965 1.0973 1.0982 1.3955 1.3957 1.3969 1.085 1.3954 1.0853 1.0963 1.0935 1.0958 1.395 1.0867 1.3948 1.0852 1.4022 1.0874 1.3948 1.0868 1.3948 1.0868 1.4911 1.0954 1.0945 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 4 4 10 4 4 4 5 5 6 2 2 2 3 3 7 3 3 3 8 8 11 3 3 3 9 9 26 4 4 8 5 5 7 6 6 6 10 10 28 2 2 2 9 9 30 5 5 15 7 7 18 8 8 17 2 2 2 34 34 35 11 11 19 11 11 20 1 1 13 12 12 17 15 15 21 16 16 21 19 19 20 21 21 21 43 43 44 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 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 22 22 22 42 10 14 14 5 6 23 6 23 23 3 7 24 7 24 24 8 11 25 11 25 25 9 26 27 26 27 27 8 12 12 7 13 13 10 28 29 28 29 29 9 30 31 30 31 31 15 16 16 18 32 32 17 33 33 34 35 36 35 36 36 19 37 37 20 38 38 13 18 18 17 39 39 21 40 40 21 41 41 20 22 22 43 44 45 44 45 45 108.9068 110.8984 112.2431 109.0457 107.3881 114.118 106.047 117.8877 105.0397 105.3244 112.5298 113.9504 111.3849 98.6623 109.064 110.548 99.1729 118.3602 107.8463 115.1198 107.5333 108.0736 113.4538 107.7608 111.2337 107.421 110.729 105.8307 111.7737 127.8414 120.3761 111.479 127.304 121.2058 111.5402 110.6781 109.2486 109.7374 109.4165 106.0632 111.4664 109.873 110.843 107.4701 109.9287 107.107 120.0557 120.0439 119.9003 118.7311 121.1257 120.1432 118.4255 120.7812 120.7915 110.6384 111.3568 112.1665 105.4409 108.1267 108.8372 120.0422 120.6763 119.2816 120.0448 122.3966 117.5582 119.7793 119.6514 120.5674 120.6774 118.9684 120.3541 120.0102 119.2995 120.6902 120.0072 119.3244 120.6682 119.9953 120.0027 120.002 111.1515 110.0692 111.1507 108.693 106.9782 108.6967 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 42 42 10 10 10 14 14 14 4 4 4 14 14 14 4 4 4 10 10 10 5 5 5 6 6 6 23 23 23 4 4 4 6 6 6 23 23 23 4 4 4 5 5 5 23 23 23 2 2 3 3 24 24 3 3 11 11 25 25 3 3 8 8 25 25 3 3 3 26 26 26 27 27 27 4 4 12 12 4 4 8 8 5 5 7 7 6 6 6 28 28 28 29 29 29 5 5 16 16 5 5 15 15 7 7 32 32 8 8 33 33 11 11 37 37 11 11 38 38 1 1 13 13 15 15 40 40 16 16 41 41 19 19 19 20 20 20 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 17 17 4 4 4 4 4 4 10 10 10 10 10 10 14 14 14 14 14 14 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 8 8 8 8 12 12 12 12 13 13 13 13 10 10 10 10 10 10 10 10 10 15 15 15 15 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 20 20 20 20 18 18 18 18 21 21 21 21 21 21 21 21 22 22 22 22 22 22 13 18 3 7 24 3 7 24 9 30 31 9 30 31 34 35 36 34 35 36 2 7 24 2 7 24 2 7 24 8 11 25 8 11 25 8 11 25 9 26 27 9 26 27 9 26 27 8 12 8 12 8 12 7 13 7 13 7 13 15 16 15 16 15 16 10 28 29 10 28 29 10 28 29 5 13 5 13 18 32 18 32 17 33 17 33 2 30 31 2 30 31 2 30 31 19 37 19 37 20 38 20 38 17 39 17 39 1 18 1 18 21 40 21 40 21 41 21 41 12 39 12 39 20 22 20 22 19 22 19 22 43 44 45 43 44 45 -179.8723 -0.3635 55.3545 166.6191 -67.4789 177.5996 -71.1358 54.7662 -62.4956 178.4821 60.2982 173.4158 54.3935 -63.7904 -176.929 66.1503 -56.103 -53.6378 -170.5585 67.1882 87.7284 -32.786 -148.1452 -44.8979 -165.4122 79.2285 -160.3701 79.1155 -36.2438 32.1 -93.0576 143.9747 162.6539 37.4963 -85.4714 -80.4865 154.3559 31.3882 40.6174 -78.1761 166.2441 -86.7819 154.4246 38.8448 156.5116 37.7181 -77.8617 -98.275 82.812 21.1821 -157.7309 135.3836 -43.5294 -18.7828 159.9932 108.6001 -72.6239 -130.9045 47.8715 -91.8703 88.0891 151.1825 -28.8581 30.9836 -149.057 -46.4984 75.9844 -167.5886 72.4904 -165.0268 -48.5998 -172.3938 -49.911 66.516 -1.5996 179.5387 177.4054 -1.4563 -179.7702 0.2392 1.3999 -178.5907 -178.1378 1.3701 0.5305 -179.9616 57.7011 178.1453 -65.6148 -65.3199 55.1242 171.3642 178.6935 -60.8623 55.3776 179.9722 0.0071 0.0128 -179.9524 -179.9639 -0.2052 -0.0044 179.7542 -0.4756 179.6475 179.5151 -0.3618 179.9067 0.4026 0.3989 -179.1053 -0.0151 -179.8763 179.9506 0.0894 -0.0016 179.8304 -179.7718 0.0602 -179.9376 -0.0624 -0.4328 179.4424 0.009 179.9923 179.8682 -0.1485 -0.0007 -179.9839 -179.8304 0.1863 -30.4485 90.0299 -149.4875 149.5348 -89.9868 30.4958 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 270 270 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 45 45 45 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= 15931 NPrTT= 80731 LenC2= 14465 LenP2D= 46485. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 4.36D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00321 0.00619 0.00756 0.00810 0.00859 0.00931 0.01066 0.01364 0.01574 0.01645 0.01655 0.01730 0.02085 0.02100 0.02119 0.02128 0.02141 0.02154 0.02155 0.02158 0.02159 0.02173 0.02190 0.02200 0.02208 0.02241 0.02626 0.03212 0.03551 0.03829 0.04308 0.04675 0.04825 0.04896 0.05045 0.05365 0.05727 0.05783 0.06080 0.06726 0.07008 0.07110 0.07176 0.07272 0.07419 0.07612 0.07964 0.08112 0.08496 0.09183 0.10332 0.11983 0.14022 0.14619 0.15122 0.15959 0.15998 0.15998 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16008 0.16027 0.16287 0.16642 0.16768 0.18876 0.20492 0.21133 0.22010 0.22232 0.22973 0.23211 0.24229 0.24669 0.24828 0.24883 0.25070 0.25105 0.26309 0.28499 0.29048 0.29248 0.29840 0.30921 0.31298 0.33166 0.33513 0.33600 0.33788 0.33858 0.33930 0.33986 0.34076 0.34096 0.34115 0.34202 0.34216 0.34230 0.34291 0.34374 0.34689 0.34822 0.35120 0.35182 0.35197 0.35304 0.35324 0.35381 0.35541 0.35908 0.36664 0.39541 0.42047 0.42673 0.42741 0.44613 0.45342 0.45667 0.46326 0.46464 0.47043 0.47348 0.49121 0.51167 0.53026 RFO step: Lambda=-2.21800581D-07. 1 2 0.00111448 0.00000064 0.00000040 0.00000013 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 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 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 2.66319 1.86935 2.82717 2.80772 2.78931 2.96100 3.00034 2.91917 2.09748 2.88363 2.12148 2.88622 2.89359 2.09505 2.91842 2.09708 2.09262 2.68326 2.66173 2.65543 2.90611 2.08431 2.09271 2.09035 2.12426 2.67914 2.68120 2.67433 2.07101 2.67365 2.06779 2.08729 2.08344 2.11923 2.67041 2.07515 2.66540 2.06887 2.67886 2.07508 2.67825 2.07369 2.68337 2.07392 2.87181 2.08726 2.09340 2.08723 1.93156 1.94774 1.96217 1.95114 1.84937 2.00862 1.82904 2.05813 1.81813 1.87836 1.95584 1.95170 1.91034 1.77167 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2.11379 1.94669 1.93991 1.94553 1.87173 1.88504 1.87138 -3.13805 -0.01220 0.94410 2.92017 -1.19289 -3.13126 -1.15518 1.01493 -1.11599 3.06437 1.01882 2.95313 0.85031 -1.19525 -3.11690 1.09634 -1.01767 -0.91082 -2.98077 1.18841 1.56312 -0.52229 -2.58964 -0.74411 -2.82952 1.38631 -2.80350 1.39427 -0.67308 0.48302 -1.71727 2.48048 2.76258 0.56229 -1.52315 -1.44099 2.64190 0.55646 0.70192 -1.39852 2.86049 -1.50226 2.68049 0.65631 2.73323 0.63279 -1.39138 -1.71663 1.43279 0.37145 -2.76232 2.41864 -0.71513 -0.26057 2.84050 1.97724 -1.20487 -2.23046 0.87061 -1.72784 1.42404 2.47566 -0.65565 0.36837 -2.76294 -0.83480 1.26269 -2.94732 1.26458 -2.92111 -0.84794 -2.98965 -0.89216 1.18102 -0.06956 3.10962 3.06507 -0.03893 -3.12075 0.03498 0.02928 -3.09817 -3.07887 0.05510 0.01868 -3.13053 1.04485 3.12508 -1.10632 -1.07216 1.00807 3.05986 -3.12390 -1.04367 1.00812 -3.14136 -0.01530 -0.00957 3.11648 3.13508 -0.03204 0.00361 3.11968 -0.00045 -3.13575 3.12719 -0.00810 3.13680 0.01073 0.00260 -3.12347 0.00586 3.13698 -3.12018 0.01094 0.00621 -3.13561 -3.10953 0.03183 3.13813 -0.00976 -0.01989 3.11541 0.00392 -3.12494 -3.12722 0.02710 -0.00990 3.11897 3.13192 -0.02239 -0.51089 1.57698 -2.61955 2.64386 -1.55145 0.53520 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000123 0.000019 0.006231 0.001114 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.164726e-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 1 1 2 2 2 3 3 3 3 4 4 5 5 5 6 6 6 7 7 8 9 9 9 10 10 11 11 12 12 13 13 14 14 14 15 15 16 16 17 18 19 19 20 20 21 22 22 22 17 42 4 10 14 4 5 6 23 7 24 8 11 25 9 26 27 8 12 13 10 28 29 30 31 15 16 18 32 17 33 34 35 36 19 37 20 38 18 39 21 40 21 41 22 43 44 45 1.4093 0.9892 1.4961 1.4858 1.476 1.5669 1.5877 1.5448 1.1099 1.5259 1.1226 1.5273 1.5312 1.1087 1.5444 1.1097 1.1074 1.4199 1.4085 1.4052 1.5378 1.103 1.1074 1.1062 1.1241 1.4177 1.4188 1.4152 1.0959 1.4148 1.0942 1.1045 1.1025 1.1214 1.4131 1.0981 1.4105 1.0948 1.4176 1.0981 1.4173 1.0973 1.42 1.0975 1.5197 1.1045 1.1078 1.1045 -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 = 0.0001|-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 = 0.0001|-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 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 17 4 4 10 4 4 4 5 5 6 2 2 2 3 3 7 3 3 3 8 8 11 3 3 3 9 9 26 4 4 8 5 5 7 6 6 6 10 10 28 2 2 2 9 9 30 5 5 15 7 7 18 8 8 17 2 2 2 34 34 35 11 11 19 11 11 20 1 1 13 12 12 17 15 15 21 16 16 21 19 19 20 21 21 21 43 43 44 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 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 22 22 22 42 10 14 14 5 6 23 6 23 23 3 7 24 7 24 24 8 11 25 11 25 25 9 26 27 26 27 27 8 12 12 7 13 13 10 28 29 28 29 29 9 30 31 30 31 31 15 16 16 18 32 32 17 33 33 34 35 36 35 36 36 19 37 37 20 38 38 13 18 18 17 39 39 21 40 40 21 41 41 20 22 22 43 44 45 44 45 45 110.6705 111.5971 112.424 111.7923 105.9612 115.0854 104.796 117.922 104.1709 107.6223 112.0613 111.8242 109.4547 101.5095 110.11 111.7054 101.165 118.0193 107.2008 114.7705 109.3059 106.0268 113.2928 108.3119 109.8169 108.4333 110.1994 106.5341 110.6428 129.4707 119.8853 111.4662 127.393 121.1001 110.3931 110.4944 109.8314 108.6231 109.657 107.791 110.7186 107.895 111.32 110.05 109.7019 107.0697 119.5295 122.5777 117.8902 119.7218 120.808 119.4654 118.5369 122.1996 119.2622 109.305 110.2276 113.037 108.0449 107.9687 108.1131 121.2564 119.3341 119.4035 120.7834 118.9662 120.2345 116.6014 122.3199 121.0727 119.6467 120.1804 120.1719 120.9231 119.6397 119.4345 121.4289 119.3695 119.2017 117.7143 121.1679 121.1136 111.5426 111.1433 111.4732 107.2385 108.0046 107.2225 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 42 42 10 10 10 14 14 14 4 4 4 14 14 14 4 4 4 10 10 10 5 5 5 6 6 6 23 23 23 4 4 4 6 6 6 23 23 23 4 4 4 5 5 5 23 23 23 2 2 3 3 24 24 3 3 11 11 25 25 3 3 8 8 25 25 3 3 3 26 26 26 27 27 27 4 4 12 12 4 4 8 8 5 5 7 7 6 6 6 28 28 28 29 29 29 5 5 16 16 5 5 15 15 7 7 32 32 8 8 33 33 11 11 37 37 11 11 38 38 1 1 13 13 15 15 40 40 16 16 41 41 19 19 19 20 20 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 17 17 4 4 4 4 4 4 10 10 10 10 10 10 14 14 14 14 14 14 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 8 8 8 8 12 12 12 12 13 13 13 13 10 10 10 10 10 10 10 10 10 15 15 15 15 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 20 20 20 20 18 18 18 18 21 21 21 21 21 21 21 21 22 22 22 22 22 13 18 3 7 24 3 7 24 9 30 31 9 30 31 34 35 36 34 35 36 2 7 24 2 7 24 2 7 24 8 11 25 8 11 25 8 11 25 9 26 27 9 26 27 9 26 27 8 12 8 12 8 12 7 13 7 13 7 13 15 16 15 16 15 16 10 28 29 10 28 29 10 28 29 5 13 5 13 18 32 18 32 17 33 17 33 2 30 31 2 30 31 2 30 31 19 37 19 37 20 38 20 38 17 39 17 39 1 18 1 18 21 40 21 40 21 41 21 41 12 39 12 39 20 22 20 22 19 22 19 22 43 44 45 43 44 -179.7723 -0.6595 54.095 167.3118 -68.3577 -179.3714 -66.1546 58.1759 -63.9344 175.5807 58.3781 169.1878 48.7029 -68.4997 -178.6039 62.7849 -58.3282 -52.1753 -170.7865 68.1004 89.5428 -29.9217 -148.3778 -42.6524 -162.1169 79.4271 -160.6466 79.8888 -38.5672 27.6679 -98.404 142.116 158.2581 32.1861 -87.2939 -82.5854 151.3426 31.8626 40.259 -80.0792 163.9511 -86.0199 153.6419 37.6722 156.654 36.3158 -79.6539 -98.3517 82.0612 21.2813 -158.3058 138.5852 -41.0019 -14.9261 162.7485 113.2753 -69.0501 -127.7891 49.8856 -98.8996 81.6889 141.9487 -37.4629 21.1924 -158.2191 -47.8713 72.3055 -168.9075 72.3979 -167.4253 -48.6383 -171.3537 -51.1769 67.6101 -3.9871 178.1704 175.6453 -2.1972 -178.8032 1.9991 1.6425 -177.5552 -176.4145 3.1513 1.058 -179.3762 59.8709 179.0641 -63.3815 -61.424 57.7691 175.3235 -178.9891 -59.7959 57.7585 -179.9897 -0.886 -0.5508 178.553 179.627 -1.8171 0.2064 178.7622 -0.009 -179.654 179.1995 -0.4455 179.7326 0.608 0.1538 -178.9709 0.3371 179.7398 -178.7661 0.6367 0.3604 -179.6458 -178.1773 1.8166 179.7915 -0.5634 -1.1346 178.5104 0.2273 -179.0388 -179.1767 1.5573 -0.5728 178.6937 179.4334 -1.3001 -29.387 90.2349 -150.2098 151.3719 -89.0062 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 270.22009999999983 AuxInfo=1/0/N:22,14,9,6,19,20,15,16,18,12,10,13,21,11,17,7,3,8,5,4,2,1/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,18.3/rA:45ONCCCCC3C3CCC3C3C3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s3;s3;s4;s5s7;s6;s2s9;s5;s7;s8;s2;s11;s11;s1s13;s12s17;s15;s16;s19s20;s21;s3;s4;s5;s6;s6;s9;s9;s10;s10;s12;s13;s14;s14;s14;s15;s16;s18;s19;s20;s1;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.398448 0.000000 5.928405 2.525769 0.000000 5.642853 1.475768 1.560890 0.000000 4.979436 3.263707 1.563951 2.518206 0.000000 7.402973 2.945361 1.527636 2.592049 2.648511 0.000000 4.141780 2.506485 2.332178 1.513613 2.408756 3.747551 0.000000 3.639001 3.310321 2.340740 2.415983 1.510023 3.772831 1.403528 0.000000 7.996559 2.475522 2.548715 2.938645 3.441793 1.520825 4.219230 4.422348 0.000000 7.768179 1.470911 2.909766 2.426956 3.941003 2.517694 3.786549 4.434363 1.524327 0.000000 5.611227 3.563561 2.643158 3.429892 1.513701 3.119071 3.440404 2.551880 3.376446 4.067207 0.000000 3.669944 3.381658 3.670449 2.606531 3.719520 5.063574 1.387726 2.421878 5.450275 4.758450 4.685987 0.000000 2.385706 4.555302 3.683508 3.731800 2.597436 5.098703 2.432011 1.387899 5.755141 5.765218 3.340040 2.824535 0.000000 6.666392 1.465833 3.839065 2.442189 4.533226 4.331789 3.088222 4.195115 3.758052 2.391531 4.849080 3.378070 5.246330 0.000000 6.682873 4.685347 3.492391 4.582899 2.520874 3.492998 4.751215 3.790190 3.782299 4.850678 1.395539 6.032879 4.446628 6.045643 0.000000 5.523170 3.367741 3.460826 3.679708 2.520902 3.971120 3.560945 2.928846 3.753566 4.061126 1.395746 4.586089 3.553106 4.383848 2.416110 0.000000 1.362425 5.075106 4.641366 4.281286 3.833979 6.127560 2.779447 2.391024 6.702996 6.435397 4.599999 2.432339 1.395356 5.405005 5.787752 4.560862 0.000000 2.390097 4.597856 4.635225 3.845068 4.267719 6.112455 2.396017 2.769151 6.575623 6.013527 5.150682 1.396923 2.429648 4.607358 6.461939 4.999314 1.402193 0.000000 7.538976 5.462736 4.731388 5.657213 3.804346 4.550422 5.842942 4.926680 4.460713 5.519233 2.417159 7.063056 5.462956 6.729180 1.394963 2.789680 6.742379 7.444901 0.000000 6.533237 4.385297 4.708029 4.953896 3.804314 4.926797 4.924099 4.299443 4.436227 4.839931 2.417271 5.875758 4.764141 5.286870 2.789782 1.394848 5.724058 6.218108 2.415800 0.000000 7.473216 5.336763 5.231676 5.811489 4.304926 5.171283 5.914134 5.131539 4.752357 5.514513 2.791225 6.996581 5.595280 6.401800 2.416110 2.416006 6.715232 7.340430 1.394778 1.394813 0.000000 8.674520 6.580230 6.681797 7.205409 5.796044 6.497557 7.329730 6.580754 5.911651 6.648784 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3.283331 3.782503 4.932108 3.968395 4.159701 4.113664 3.082838 2.480051 0.000000 9.152515 3.442542 3.522036 3.982059 4.477047 2.184453 5.332351 5.530561 1.107416 2.176488 4.309960 6.562891 6.863824 4.612580 4.668170 4.511119 7.846959 7.729994 5.167779 5.028679 5.349643 6.354661 4.276513 4.329936 5.097837 2.429269 2.577136 1.785867 0.000000 8.436072 2.107408 3.965247 3.407340 4.835740 3.494478 4.602184 5.243170 2.180592 1.106164 4.743209 5.464784 6.494985 2.591605 5.661234 4.320673 7.113094 6.682363 6.140827 4.934757 5.833884 6.825496 4.877424 3.746724 5.807855 3.846997 4.337910 2.482638 2.513823 0.000000 8.389803 2.164635 3.266828 2.735483 4.601724 2.805262 4.207484 5.028813 2.189561 1.124109 5.022951 5.086431 6.395987 2.808655 5.934863 5.062554 6.991136 6.445324 6.736296 5.983368 6.776987 7.956932 3.860938 2.591097 5.411510 2.682080 3.843802 3.092887 2.504207 1.793659 0.000000 4.645545 3.535301 4.294869 2.949582 4.617143 5.562901 2.183164 3.447492 5.808099 4.856323 5.633930 1.095930 3.943735 3.080951 6.994653 5.573466 3.439599 2.174779 8.068548 6.869532 8.038996 9.415064 4.422139 2.878181 5.330014 5.827400 6.441172 6.076179 6.784406 5.445998 4.954352 0.000000 2.598779 5.356881 4.330790 4.615474 2.930501 5.610744 3.463339 2.193301 6.261016 6.486132 3.352322 3.941962 1.094225 6.096677 4.087143 3.811985 2.170846 3.448604 5.042580 4.813206 5.378839 6.715772 4.524771 5.464900 2.911672 6.430007 5.647070 5.888336 7.304129 7.178625 7.160919 5.037558 0.000000 7.391289 2.115819 4.654535 3.420362 5.255557 4.919331 4.023230 4.980752 4.011009 2.636573 5.365295 4.317419 5.969001 1.104547 6.610166 4.654645 6.145562 5.429149 7.169327 5.420166 6.667390 7.696557 5.484267 3.717749 6.336313 5.326946 5.864501 4.114846 4.672695 2.288833 3.100515 4.076380 6.830858 0.000000 5.760831 2.125918 4.193432 2.751178 4.548183 5.005541 2.710250 3.808025 4.590154 3.404928 4.972724 2.637376 4.598044 1.102509 6.363032 4.410401 4.527167 3.680957 7.129518 5.456512 6.763459 7.964375 4.860375 3.112502 5.577337 5.471638 5.930589 4.665981 5.503577 3.578980 3.834097 2.436979 5.568064 1.786054 0.000000 7.163754 2.175282 4.232281 2.767123 5.154502 4.715010 3.457631 4.738208 4.277949 2.826619 5.755511 3.562013 5.796439 1.121447 7.041768 5.438471 5.837646 4.877427 7.888825 6.497843 7.672025 8.885893 4.749952 2.533966 6.111722 4.832100 5.787737 4.743061 4.968114 3.051105 2.723307 3.012611 6.789435 1.800537 1.800542 0.000000 6.863070 5.457103 3.670321 5.020107 2.736282 3.688335 5.168632 4.082783 4.414247 5.603695 2.177442 6.469460 4.650140 6.850465 1.098120 3.427913 6.062964 6.851691 2.174051 3.902107 3.450301 4.731803 4.050304 5.875011 2.324629 4.561527 2.894396 3.956349 4.993921 6.292204 6.289629 7.351367 4.289005 7.335272 7.009864 7.550522 0.000000 5.286333 2.774111 3.465915 3.271561 2.793590 4.071114 3.108597 2.776304 3.687832 3.673845 2.171683 4.005011 3.444769 3.538962 3.422172 1.094797 4.247592 4.501507 3.909649 2.177868 3.457673 4.737001 4.456088 4.364886 3.796523 5.073929 4.429011 3.009568 4.685112 3.918372 4.694355 4.704194 3.838465 3.775625 3.388669 4.586508 4.333005 0.000000 2.733681 5.464107 5.780948 4.826296 5.429535 7.248666 3.438713 3.915813 7.620085 6.918197 6.321072 2.184269 3.458062 5.142336 7.591954 6.227706 2.186335 1.098083 8.595241 7.412142 8.540114 9.855288 5.839217 5.067013 5.917483 7.704995 7.899321 7.625917 8.691278 7.471319 7.231584 2.506330 4.348579 5.982053 4.196585 5.361559 7.938668 5.437373 0.000000 8.305318 6.729644 5.659038 6.778825 4.724143 5.353690 6.963043 5.904817 5.444219 6.697613 3.454580 8.212642 6.311908 8.027217 2.175973 3.912329 7.664057 8.523941 1.097348 3.427007 2.177475 2.764783 6.298990 7.748079 4.650262 6.305002 4.563247 4.614433 5.789551 7.034570 7.575444 9.087366 5.818242 8.205278 8.206548 8.902633 2.494965 5.006943 9.577337 0.000000 7.024934 4.836558 5.541934 5.621004 4.756853 5.649281 5.604855 5.079720 4.907446 5.223681 3.447749 6.445740 5.461653 5.496704 3.901610 2.170762 6.300770 6.762937 3.425140 1.097471 2.177477 2.762209 6.578576 6.691851 5.531619 6.712889 5.685506 3.866596 5.564803 5.060815 6.346801 7.116493 5.465385 5.291131 5.455482 6.597950 4.999487 2.500189 7.614202 4.337804 0.000000 0.989217 6.892283 6.722146 6.214842 5.834271 8.213279 4.689163 4.406991 8.700020 8.333006 6.487116 3.935472 3.243530 6.884263 7.510607 6.467131 1.987184 2.531131 8.386161 7.458510 8.385143 9.597262 6.775842 6.716188 6.056999 8.843485 8.596068 8.480677 9.805468 8.902782 8.835561 4.653504 3.570465 7.644509 5.940367 7.339607 7.805428 5.938664 2.364541 9.250750 7.707802 0.000000 9.165374 7.752881 7.407473 8.178129 6.416811 7.145853 8.252358 7.283211 6.771377 7.775075 4.917306 9.335901 7.513235 8.795986 4.117185 4.620155 8.679682 9.531744 2.724713 3.434595 2.182239 1.104528 8.238470 9.235689 6.622052 8.171394 6.574142 5.731408 7.085994 7.784015 8.803089 10.177899 7.020530 8.707052 8.884510 9.814038 4.812013 5.572029 10.488664 2.519196 3.758658 10.036973 0.000000 9.619413 6.994291 7.072742 7.688025 6.399548 6.581042 8.017176 7.308185 5.864835 6.789370 4.895972 9.126345 7.803957 7.965229 4.361493 4.355991 8.926431 9.543883 3.096069 3.088762 2.179708 1.107778 8.024130 8.689773 6.828935 7.557116 6.156907 4.814565 6.027385 6.605388 7.813286 9.826660 7.549295 7.705464 8.211414 8.960157 5.196265 5.180199 10.499850 3.211490 3.192308 10.433370 1.781114 0.000000 8.701091 7.151193 7.372432 7.809558 6.424501 7.244380 7.812195 7.017422 6.608412 7.302205 4.913280 8.741925 7.225031 7.957561 4.610388 4.118881 8.206195 8.924072 3.428272 2.728731 2.181364 1.104517 8.328724 8.891250 6.892183 8.310406 6.930357 5.506818 7.022181 7.133475 8.401173 9.507166 6.892136 7.725667 7.966213 9.037010 5.555906 4.824571 9.795955 3.754061 2.523892 9.472917 1.787208 1.780922 0.000000 0.3643840 0.2334277 0.1740736 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= 261 263 263 263 263 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 15931 NPrTT= 80731 LenC2= 14399 LenP2D= 46083. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 4.85D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 262 262 262 262 262 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -904.253870565019 -904.381952597070 -0.128082032051 -904.622602168663 -0.240649571593 -904.638052628073 -0.015450459411 -904.655520794090 -0.017468166016 -904.656735975491 -0.001215181402 -904.656790281371 -0.000054305880 -904.656799539420 -0.000009258049 -904.656570471983 0.000229067437 -904.656570814785 -0.000000342802 -904.656571552847 -0.000000738062 -904.656572055036 -0.000000502189 -904.656572084248 -0.000000029212 -904.656572085656 -0.000000001408 -904.656572085919 -0.000000000263 -904.656572085961 -0.000000000042 -904.656572085988 -0.000000000027 -904.656572086 17 9.013119471887e+02 -5.762548154447e+03 2.127634555339e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=640284896. IVT= 234632 IEndB= 234632 NGot= 4160749568 MDV= 3529981621 LenX= 3529981621 LenY= 3529910424 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.16885427e-01 -7.31523131e-01 2.88431552e-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 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000359592 0.031389656 -0.007144833 -0.002796201 0.000402854 0.006679713 -0.008754989 -0.010197341 -0.006562476 -0.005306736 0.016619973 -0.011632376 0.008601412 -0.000605793 -0.005038601 0.001647977 -0.003693550 -0.002095668 -0.003103448 -0.011056186 0.005635999 -0.004430330 0.000140113 0.001974427 -0.007219349 0.000322031 0.000940846 -0.012672620 0.006106581 -0.001044812 0.020307029 -0.007335275 -0.005842843 0.004695510 -0.001753623 0.003972699 -0.006858462 0.007968419 -0.005642471 -0.001574301 0.010441587 0.007107286 -0.003694458 -0.000587969 -0.006679993 -0.000504090 0.002618170 0.013955877 -0.002289175 -0.017399719 0.002770044 0.007377416 -0.005286585 0.005247696 -0.002178873 -0.001727182 -0.009021849 0.006781620 -0.001766432 0.003469216 -0.012243228 0.006463295 0.005850064 -0.006377645 0.006093359 0.003185878 0.005404077 0.001903283 -0.000322914 0.007691168 -0.013314640 -0.001337841 -0.004067018 0.000907438 -0.006480243 0.002812848 -0.006079286 -0.004353950 -0.004639584 0.004485907 -0.004408358 -0.001332633 0.005871970 0.004080095 -0.004354667 -0.006599273 -0.000895627 0.000661393 -0.000450399 0.007332474 0.006871278 -0.013395828 -0.005426718 0.003802037 -0.005415527 0.002724947 -0.001348316 0.006415728 -0.001740246 -0.005690008 -0.002731355 0.001967731 0.005506677 0.005524880 -0.000923315 0.009869837 -0.011616441 -0.002324458 0.002227338 -0.000631278 -0.007096603 0.007382146 -0.003246820 -0.001990988 0.007505562 0.002902344 0.003035958 -0.006438196 0.002214657 -0.001901374 -0.001718586 0.002053900 0.006306267 0.013861293 0.004729495 0.006552642 -0.005602882 0.001668057 -0.003163390 -0.007157084 -0.003894295 0.003906859 -0.000294149 0.001541101 0.006375227 0.031389656 0.006859746 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -904.672647273089 -904.672679033798 -0.000031760709 -904.672678763911 0.000000269888 -904.672679228280 -0.000000464369 -904.672679258426 -0.000000030147 -904.672679265412 -0.000000006985 -904.672679265790 -0.000000000379 -904.672679265809 -0.000000000019 -904.672679265834 -0.000000000025 -904.672679266 9 8.999540313840e+02 -5.710134417283e+03 2.102256120537e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=640284896. IVT= 234632 IEndB= 234632 NGot= 4160749568 MDV= 3529981621 LenX= 3529981621 LenY= 3529910424 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.788126 -13.982340 -9.963815 -9.923954 -9.908954 -9.905764 -9.905460 -9.904756 -9.903831 -9.903635 -9.902997 -9.899870 -9.899258 -9.897013 -9.895341 -9.891971 -9.891388 -9.889093 -9.885368 -9.884967 -9.884706 -9.878535 -0.965024 -0.837389 -0.784713 -0.765539 -0.735045 -0.701079 -0.694720 -0.678401 -0.659420 -0.644228 -0.635540 -0.615827 -0.595191 -0.559994 -0.549897 -0.539215 -0.533414 -0.520749 -0.504290 -0.475630 -0.469289 -0.439973 -0.432543 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6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S 1.13231 0.85943 0.94875 0.89951 1.09306 1.08916 1.27035 0.29914 0.36047 0.48457 1.15943 0.83083 0.83066 0.77500 0.97816 1.10501 0.91741 0.13075 0.29810 0.07641 1.17437 0.81398 0.71931 0.62070 0.87400 0.83818 0.88608 0.06429 0.03402 0.10550 1.17438 0.81393 0.72208 0.68752 0.86750 0.90398 0.81656 0.14469 0.18031 -0.00740 1.17429 0.81388 0.71462 0.72525 0.86593 0.86581 0.90557 0.05306 0.14357 0.19561 1.17428 0.81418 0.72024 0.65665 0.87954 0.90006 0.88364 0.13078 0.16521 0.15587 1.17434 0.81379 0.75069 0.41717 0.89455 0.89094 0.81883 -0.10378 -0.13003 0.15951 1.17441 0.81371 0.75403 0.44665 0.86630 0.92536 0.79007 -0.03063 -0.18172 0.12124 1.17427 0.81420 0.72301 0.63482 0.88120 0.92185 0.86318 0.13346 0.19516 0.06333 1.17436 0.81419 0.73286 0.62732 0.85199 0.84440 0.92662 0.07261 0.14323 0.16626 1.17440 0.81388 0.75266 0.42348 0.87958 0.78533 0.91552 -0.09769 0.16492 -0.32734 1.17437 0.81402 0.74960 0.55425 0.90076 0.92121 0.79653 0.12056 0.13183 0.24316 1.17429 0.81400 0.74331 0.58480 0.88136 0.94427 0.82162 0.17023 0.20889 0.24125 1.17428 0.81428 0.73324 0.69709 0.89510 0.93107 0.85407 0.18081 0.22064 0.14304 1.17439 0.81400 0.75035 0.55961 0.90040 0.78388 0.92960 0.10348 0.24104 0.21639 1.17438 0.81392 0.75324 0.56622 0.91814 0.77112 0.92411 0.12769 0.20573 0.09809 1.17448 0.81401 0.77589 0.32135 0.90615 0.77696 0.83842 -0.03468 -0.02589 0.14258 1.17432 0.81414 0.74126 0.55656 0.89873 0.90296 0.83394 0.18295 0.07002 0.25108 1.17439 0.81404 0.74913 0.55729 0.90698 0.78918 0.91665 0.18837 0.25214 0.05237 1.17439 0.81403 0.74959 0.55841 0.89751 0.78480 0.93092 0.06513 0.23496 0.19769 1.17443 0.81405 0.75705 0.39876 0.88296 0.77342 0.91319 -0.09345 0.15845 -0.21425 1.17420 0.81432 0.72362 0.72862 0.89029 0.91640 0.92229 0.17971 0.22543 0.23650 0.51795 0.25283 0.51261 0.26090 0.51561 0.25538 0.51496 0.28849 0.51414 0.26634 0.51252 0.24101 0.51413 0.29013 0.51675 0.27653 0.51105 0.32210 0.51702 0.23304 0.51112 0.21694 0.51343 0.26817 0.51487 0.23002 0.50837 0.31072 0.51746 0.25577 0.51225 0.22633 0.51366 0.27005 0.51692 0.25908 0.51680 0.25695 0.48585 0.16272 0.51037 0.26695 0.50739 0.26061 0.51025 0.26564 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 O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.436761 -0.101757 -0.130415 -0.303533 -0.457597 -0.480441 0.313979 0.320588 -0.404468 -0.353830 0.515260 -0.406289 -0.584006 -0.643624 -0.473123 -0.352653 0.310734 -0.425963 -0.400527 -0.407422 0.435395 -0.811396 0.229227 0.226484 0.229010 0.196547 0.219518 0.246465 0.195738 0.206722 0.166851 0.249948 0.271941 0.218401 0.255109 0.180912 0.226775 0.261422 0.216289 0.224008 0.226255 0.351428 0.222682 0.232003 0.224113 0.00000 4.02763603e-01 -6.82048040e-01 2.44774257e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0237 -1.7336 0.6222 2.1072 -112.2601 -131.3953 -125.0180 -0.7462 6.1600 1.3431 10.6311 -8.5042 -2.1269 -0.7462 6.1600 1.3431 76.5252 -8.8234 -10.3181 11.1396 56.9210 35.7641 -5.1380 9.8591 6.8214 12.5729 -4421.2374 -3071.4963 -1036.6779 245.1945 139.3700 99.2618 43.6055 -29.2894 14.3378 -1211.1430 -1000.1281 -656.9663 75.8364 36.0869 13.8555 0 -904.6726793 4.063E-9 2.942E-5 7.9039295,-6.3226651,-1.5812644,-0.5547847,4.5797809,0.9985535 C01 [X(C20H23N1O1)] 0.4027636 -0.682048 0.2447743 @ -0.000040896 -0.000065120 -0.000045577 -0.000018172 0.000029939 0.000035668 0.000010490 0.000005277 0.000006596 -0.000028422 0.000050809 -0.000062401 0.000037290 -0.000080876 -0.000071166 -0.000031354 -0.000050318 -0.000002837 -0.000080438 0.000022537 -0.000014276 0.000041835 0.000011538 0.000015371 0.000037400 0.000032668 -0.000013817 -0.000078817 -0.000035981 0.000004525 0.000011805 0.000017727 0.000000852 0.000057247 0.000063691 -0.000015150 0.000019801 0.000002479 -0.000000684 0.000037935 -0.000028416 0.000081922 0.000020592 -0.000008436 0.000032242 -0.000042433 0.000038018 0.000044564 0.000016210 0.000082318 -0.000002335 -0.000026172 -0.000067695 -0.000013006 -0.000005239 0.000008755 0.000016888 0.000039598 -0.000030588 -0.000017387 -0.000019433 0.000011101 -0.000035589 -0.000025222 -0.000002146 0.000009937 0.000026799 -0.000017971 0.000021998 0.000025417 -0.000038187 -0.000003801 -0.000022109 0.000010993 0.000010480 -0.000011246 -0.000003101 0.000010790 -0.000014380 0.000021847 0.000012403 0.000019027 -0.000008679 -0.000002751 -0.000012201 -0.000040151 0.000014684 0.000007199 0.000020297 0.000044268 0.000019654 -0.000019216 -0.000006809 0.000022506 0.000011630 -0.000025829 -0.000014418 0.000004695 -0.000007840 -0.000019312 0.000006746 0.000004129 -0.000021887 0.000006973 -0.000004488 0.000011958 -0.000014087 -0.000016397 -0.000006467 0.000001310 -0.000023292 0.000008483 -0.000011895 -0.000007807 0.000014234 0.000023887 0.000000019 -0.000007318 0.000000472 -0.000009711 -0.000000573 0.000005213 0.000013750 0.000032727 0.000027816 0.000009124 -0.000005636 -0.000009947 -0.000027581 -0.000001538 -0.000002653 0.000026977 0.000015477 0.000016725 0.000013342 270.22009999999983 AuxInfo=1/0/N:22,14,9,6,19,20,15,16,18,12,10,13,21,11,17,7,3,8,5,4,2,1/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,18.3/rA:45ONCCCCC3C3CCC3C3C3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s3;s3;s4;s5s7;s6;s2s9;s5;s7;s8;s2;s11;s11;s1s13;s12s17;s15;s16;s19s20;s21;s3;s4;s5;s6;s6;s9;s9;s10;s10;s12;s13;s14;s14;s14;s15;s16;s18;s19;s20;s1;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2076 CBGUSER 000055880 EM64L-G09RevD.01 24-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C20H23NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 270.22009999999983 0 1 AuxInfo=1/0/N:22,14,9,6,19,20,15,16,18,12,10,13,21,11,17,7,3,8,5,4,2,1/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,18.3/rA:45ONCCCCC3C3CCC3C3C3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s3;s3;s4;s5s7;s6;s2s9;s5;s7;s8;s2;s11;s11;s1s13;s12s17;s15;s16;s19s20;s21;s3;s4;s5;s6;s6;s9;s9;s10;s10;s12;s13;s14;s14;s14;s15;s16;s18;s19;s20;s1;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20903.inp" -scrdir="/scratch/" chk=000055880-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 000055880 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000413 0.000054 0.152524 0.025846 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.104553e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1803.2515828122 266 620 266 79 79 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 45 45 45 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 270.22009999999983 AuxInfo=1/0/N:22,14,9,6,19,20,15,16,18,12,10,13,21,11,17,7,3,8,5,4,2,1/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,18.3/rA:45ONCCCCC3C3CCC3C3C3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s3;s3;s4;s5s7;s6;s2s9;s5;s7;s8;s2;s11;s11;s1s13;s12s17;s15;s16;s19s20;s21;s3;s4;s5;s6;s6;s9;s9;s10;s10;s12;s13;s14;s14;s14;s15;s16;s18;s19;s20;s1;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.438291 0.000000 6.055669 2.540541 0.000000 5.729183 1.496077 1.566893 0.000000 5.030548 3.286377 1.587710 2.518766 0.000000 7.520335 2.962374 1.544757 2.625612 2.684041 0.000000 4.223161 2.502834 2.395377 1.525949 2.436424 3.815375 0.000000 3.688638 3.301666 2.406793 2.423308 1.527323 3.834479 1.419923 0.000000 8.051559 2.487814 2.580318 2.984067 3.479607 1.544360 4.262279 4.447921 0.000000 7.830779 1.485783 2.930699 2.466202 3.981839 2.530848 3.814044 4.454731 1.537845 0.000000 5.631939 3.654823 2.673877 3.491146 1.531224 3.122586 3.515572 2.576257 3.400365 4.149005 0.000000 3.755522 3.399936 3.757211 2.654254 3.762888 5.158638 1.408526 2.448098 5.514307 4.806081 4.778170 0.000000 2.402825 4.548211 3.770952 3.758157 2.629436 5.178525 2.460079 1.405191 5.780915 5.787157 3.347131 2.848009 0.000000 6.625404 1.476039 3.865620 2.470153 4.531202 4.382543 3.033749 4.135165 3.803325 2.452462 4.918323 3.324224 5.166371 0.000000 6.588716 4.895113 3.588433 4.712548 2.548442 3.634035 4.837571 3.791513 4.007121 5.102833 1.417739 6.119644 4.379461 6.231193 0.000000 5.699569 3.421305 3.486753 3.765669 2.587918 3.877040 3.724085 3.055385 3.597479 4.023916 1.418832 4.793295 3.690854 4.434538 2.430015 0.000000 1.409302 5.077108 4.746439 4.325716 3.883248 6.227893 2.814754 2.424016 6.744881 6.467481 4.645126 2.448887 1.414834 5.317739 5.759068 4.749523 0.000000 2.476276 4.622491 4.750774 3.909018 4.332873 6.229876 2.441981 2.817883 6.645452 6.067694 5.243151 1.415195 2.466100 4.541572 6.511309 5.231141 1.417590 0.000000 7.467225 5.725416 4.837824 5.829730 3.859554 4.665618 5.978255 4.967652 4.674584 5.806017 2.466969 7.207592 5.429149 6.984499 1.413123 2.815064 6.752000 7.546312 0.000000 6.687722 4.529310 4.759759 5.092301 3.879750 4.856316 5.114533 4.424781 4.329530 4.886081 2.459863 6.117006 4.882602 5.441954 2.804198 1.410468 5.907017 6.468166 2.428345 0.000000 7.533942 5.594655 5.346147 6.012796 4.407876 5.215550 6.118910 5.250762 4.835416 5.730947 2.877070 7.231717 5.666004 6.666125 2.462513 2.468698 6.840375 7.552413 1.417269 1.419978 0.000000 8.767235 6.879650 6.819772 7.443369 5.927404 6.554940 7.573213 6.733615 6.010866 6.898371 4.396622 8.634122 7.065968 7.852965 3.859717 3.862669 8.180116 8.910859 2.558816 2.560467 1.519698 0.000000 6.137659 3.420655 1.109939 2.139020 2.148406 2.157866 2.732632 2.762611 3.477638 3.791171 3.491186 3.924883 3.979430 4.588671 4.233595 4.467274 4.873875 4.858381 5.578574 5.754572 6.249609 7.737510 0.000000 6.336205 2.148802 2.219253 1.122638 3.448442 3.054196 2.203623 3.300649 3.505763 2.791337 4.545038 2.933293 4.554662 2.716359 5.686710 4.878885 4.937048 4.290653 6.842735 6.185875 7.081044 8.501484 2.344160 0.000000 5.197370 4.321738 2.188836 3.378661 1.108651 3.132422 3.218732 2.163666 4.216812 4.900377 2.123939 4.440175 2.895336 5.572862 2.576368 3.420164 4.211809 4.842351 3.977332 4.563119 4.815168 6.305509 2.264513 4.133672 0.000000 8.205352 3.487510 2.166791 3.025002 3.560881 1.109729 4.344484 4.573324 2.168033 2.859853 4.200159 5.579354 5.931809 4.752203 4.656088 4.964822 6.882877 6.743357 5.696581 5.951284 6.293247 7.597180 2.324520 3.044552 3.868540 0.000000 7.818076 3.915505 2.184578 3.552506 2.799068 1.107367 4.519706 4.208558 2.189135 3.490602 2.976639 5.911415 5.423080 5.375695 3.039482 3.960712 6.623879 6.838225 4.039175 4.769773 4.826178 6.122275 2.626584 4.062887 2.943032 1.776851 0.000000 7.784178 2.733095 2.940751 3.388576 3.323789 2.189599 4.382769 4.323276 1.102968 2.159823 2.778083 5.647517 5.528382 4.032518 3.330760 2.746781 6.562479 6.626414 3.784834 3.283331 3.782503 4.932108 3.968394 4.159701 4.113664 3.082837 2.480050 0.000000 9.152516 3.442542 3.522036 3.982059 4.477048 2.184454 5.332351 5.530561 1.107416 2.176488 4.309960 6.562891 6.863824 4.612580 4.668170 4.511119 7.846959 7.729993 5.167779 5.028679 5.349643 6.354661 4.276513 4.329936 5.097838 2.429270 2.577137 1.785867 0.000000 8.436072 2.107407 3.965246 3.407340 4.835740 3.494477 4.602183 5.243170 2.180592 1.106164 4.743209 5.464783 6.494984 2.591604 5.661234 4.320672 7.113094 6.682362 6.140826 4.934757 5.833884 6.825496 4.877423 3.746723 5.807855 3.846997 4.337909 2.482637 2.513822 0.000000 8.389804 2.164636 3.266828 2.735483 4.601724 2.805262 4.207484 5.028813 2.189560 1.124108 5.022950 5.086430 6.395987 2.808655 5.934863 5.062554 6.991136 6.445324 6.736295 5.983368 6.776986 7.956932 3.860938 2.591097 5.411510 2.682080 3.843802 3.092886 2.504206 1.793658 0.000000 4.645545 3.535301 4.294869 2.949583 4.617143 5.562900 2.183163 3.447492 5.808099 4.856323 5.633930 1.095929 3.943734 3.080952 6.994652 5.573466 3.439600 2.174778 8.068548 6.869533 8.038996 9.415064 4.422139 2.878180 5.330014 5.827400 6.441172 6.076178 6.784406 5.445998 4.954352 0.000000 2.598779 5.356881 4.330789 4.615473 2.930501 5.610744 3.463339 2.193300 6.261016 6.486132 3.352323 3.941962 1.094225 6.096677 4.087143 3.811985 2.170845 3.448604 5.042580 4.813207 5.378840 6.715772 4.524772 5.464900 2.911673 6.430007 5.647070 5.888336 7.304129 7.178625 7.160918 5.037557 0.000000 7.391290 2.115819 4.654535 3.420362 5.255558 4.919332 4.023231 4.980753 4.011009 2.636573 5.365295 4.317419 5.969001 1.104547 6.610167 4.654644 6.145563 5.429149 7.169327 5.420167 6.667390 7.696557 5.484268 3.717750 6.336314 5.326947 5.864501 4.114845 4.672695 2.288833 3.100515 4.076381 6.830858 0.000000 5.760832 2.125917 4.193432 2.751178 4.548183 5.005540 2.710250 3.808026 4.590154 3.404927 4.972724 2.637376 4.598044 1.102508 6.363032 4.410401 4.527168 3.680957 7.129518 5.456513 6.763459 7.964375 4.860376 3.112502 5.577338 5.471638 5.930589 4.665980 5.503577 3.578980 3.834097 2.436980 5.568064 1.786054 0.000000 7.163755 2.175282 4.232281 2.767124 5.154503 4.715010 3.457631 4.738209 4.277948 2.826619 5.755511 3.562012 5.796439 1.121447 7.041768 5.438470 5.837647 4.877426 7.888825 6.497844 7.672025 8.885893 4.749952 2.533965 6.111723 4.832100 5.787737 4.743061 4.968114 3.051105 2.723307 3.012612 6.789435 1.800537 1.800542 0.000000 6.863070 5.457103 3.670321 5.020106 2.736281 3.688335 5.168633 4.082782 4.414247 5.603696 2.177442 6.469460 4.650140 6.850465 1.098120 3.427912 6.062964 6.851691 2.174051 3.902108 3.450301 4.731804 4.050303 5.875012 2.324629 4.561527 2.894396 3.956349 4.993922 6.292203 6.289629 7.351367 4.289006 7.335273 7.009864 7.550522 0.000000 5.286333 2.774110 3.465915 3.271560 2.793591 4.071114 3.108597 2.776303 3.687832 3.673846 2.171683 4.005010 3.444769 3.538962 3.422172 1.094797 4.247592 4.501506 3.909649 2.177868 3.457673 4.737001 4.456088 4.364886 3.796523 5.073929 4.429011 3.009568 4.685113 3.918372 4.694355 4.704194 3.838465 3.775626 3.388669 4.586508 4.333006 0.000000 2.733681 5.464107 5.780948 4.826296 5.429534 7.248665 3.438712 3.915813 7.620084 6.918197 6.321072 2.184270 3.458062 5.142336 7.591953 6.227705 2.186334 1.098083 8.595240 7.412142 8.540114 9.855288 5.839217 5.067013 5.917482 7.704996 7.899321 7.625916 8.691278 7.471318 7.231583 2.506330 4.348579 5.982053 4.196585 5.361559 7.938668 5.437373 0.000000 8.305318 6.729644 5.659038 6.778825 4.724143 5.353690 6.963044 5.904817 5.444220 6.697614 3.454581 8.212642 6.311909 8.027218 2.175973 3.912330 7.664058 8.523941 1.097349 3.427008 2.177476 2.764784 6.298990 7.748080 4.650262 6.305003 4.563247 4.614434 5.789552 7.034570 7.575444 9.087366 5.818243 8.205279 8.206549 8.902633 2.494965 5.006944 9.577337 0.000000 7.024935 4.836558 5.541933 5.621004 4.756854 5.649281 5.604855 5.079721 4.907447 5.223681 3.447749 6.445740 5.461653 5.496704 3.901610 2.170763 6.300771 6.762937 3.425140 1.097471 2.177477 2.762209 6.578576 6.691851 5.531620 6.712889 5.685506 3.866596 5.564803 5.060816 6.346801 7.116494 5.465385 5.291131 5.455482 6.597950 4.999488 2.500189 7.614202 4.337805 0.000000 0.989217 6.892282 6.722146 6.214842 5.834271 8.213278 4.689163 4.406991 8.700020 8.333006 6.487116 3.935472 3.243530 6.884263 7.510607 6.467131 1.987183 2.531131 8.386161 7.458511 8.385143 9.597262 6.775843 6.716188 6.056999 8.843485 8.596068 8.480677 9.805468 8.902782 8.835561 4.653504 3.570464 7.644509 5.940368 7.339608 7.805428 5.938663 2.364541 9.250750 7.707802 0.000000 9.165374 7.752880 7.407473 8.178129 6.416812 7.145853 8.252358 7.283210 6.771378 7.775075 4.917306 9.335901 7.513235 8.795986 4.117186 4.620155 8.679682 9.531743 2.724714 3.434595 2.182239 1.104528 8.238470 9.235690 6.622052 8.171394 6.574142 5.731408 7.085995 7.784015 8.803089 10.177899 7.020530 8.707052 8.884510 9.814039 4.812014 5.572029 10.488664 2.519196 3.758658 10.036973 0.000000 9.619412 6.994290 7.072741 7.688024 6.399548 6.581041 8.017176 7.308185 5.864835 6.789370 4.895971 9.126344 7.803957 7.965228 4.361493 4.355990 8.926431 9.543882 3.096069 3.088762 2.179708 1.107778 8.024130 8.689772 6.828935 7.557115 6.156906 4.814565 6.027385 6.605387 7.813285 9.826659 7.549295 7.705464 8.211413 8.960156 5.196265 5.180199 10.499849 3.211490 3.192308 10.433369 1.781114 0.000000 8.701092 7.151193 7.372432 7.809558 6.424501 7.244381 7.812196 7.017422 6.608413 7.302206 4.913280 8.741925 7.225032 7.957561 4.610388 4.118882 8.206196 8.924071 3.428272 2.728731 2.181364 1.104517 8.328724 8.891251 6.892183 8.310407 6.930357 5.506819 7.022182 7.133475 8.401173 9.507167 6.892136 7.725668 7.966214 9.037011 5.555906 4.824572 9.795955 3.754061 2.523892 9.472917 1.787207 1.780922 0.000000 C20H23NO 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 0 270.22009999999983 AuxInfo=1/0/N:22,14,9,6,19,20,15,16,18,12,10,13,21,11,17,7,3,8,5,4,2,1/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,18.3/rA:45ONCCCCC3C3CCC3C3C3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s3;s3;s4;s5s7;s6;s2s9;s5;s7;s8;s2;s11;s11;s1s13;s12s17;s15;s16;s19s20;s21;s3;s4;s5;s6;s6;s9;s9;s10;s10;s12;s13;s14;s14;s14;s15;s16;s18;s19;s20;s1;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3643840 0.2334277 0.1740736 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= 15931 NPrTT= 80731 LenC2= 14399 LenP2D= 46083. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 4.85D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 262 262 262 262 262 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -904.305448891979 -904.418852115665 -0.113403223686 -904.639865295039 -0.221013179374 -904.654278966028 -0.014413670989 -904.671182479629 -0.016903513601 -904.672609454443 -0.001426974814 -904.672674649889 -0.000065195446 -904.672686420796 -0.000011770907 -904.672686722140 -0.000000301344 -904.672690573156 -0.000003851016 -904.672688349835 0.000002223321 -904.672691816357 -0.000003466522 -904.672691877618 -0.000000061261 -904.672691879050 -0.000000001432 -904.672691879259 -0.000000000210 -904.672691879282 -0.000000000022 -904.672691879296 -0.000000000015 -904.672691879 17 8.999540334250e+02 -5.710134428294e+03 2.102256120178e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 234544 IEndB= 234544 NGot= 402653184 MDV= 402506303 LenX= 402506303 LenY= 402435106 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 402652464 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= 810000000 NMat= 138 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= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.48D-14 1.00D-09 XBig12= 4.13D+02 8.14D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.48D-14 1.00D-09 XBig12= 8.77D+01 2.18D+00. 135 vectors produced by pass 2 Test12= 1.48D-14 1.00D-09 XBig12= 2.63D-01 3.96D-02. 135 vectors produced by pass 3 Test12= 1.48D-14 1.00D-09 XBig12= 9.89D-05 1.00D-03. 76 vectors produced by pass 4 Test12= 1.48D-14 1.00D-09 XBig12= 1.16D-08 7.23D-06. 4 vectors produced by pass 5 Test12= 1.48D-14 1.00D-09 XBig12= 1.15D-12 2.10D-07. 3 vectors produced by pass 6 Test12= 1.48D-14 1.00D-09 XBig12= 1.35D-15 2.46D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 623 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 220.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 266.764 -1.982 214.175 -12.210 1.384 179.709 445.341 -18.622 375.549 -38.412 6.810 353.519 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8403S 2017-05-24T22:13:43.000+02:00 -18.78813 -13.98234 -9.96382 -9.92396 -9.90895 -9.90577 -9.90546 -9.90476 -9.90383 -9.90363 -9.90299 -9.89987 -9.89925 -9.89702 -9.89534 -9.89197 -9.89138 -9.88909 -9.88536 -9.88496 -9.88471 -9.87854 -0.96503 -0.83739 -0.78472 -0.76554 -0.73505 -0.70108 -0.69472 -0.67840 -0.65942 -0.64423 -0.63554 -0.61583 -0.59519 -0.56000 -0.54990 -0.53921 -0.53341 -0.52075 -0.50429 -0.47563 -0.46929 -0.43997 -0.43254 -0.41895 -0.41382 -0.40615 -0.40407 -0.39135 -0.38648 -0.38503 -0.37808 -0.36587 -0.36373 -0.35870 -0.35639 -0.35138 -0.34488 -0.34230 -0.33238 -0.32721 -0.31484 -0.31245 -0.30988 -0.30585 -0.29664 -0.29080 -0.28837 -0.27873 -0.27634 -0.26717 -0.26362 -0.25749 -0.21973 -0.21189 -0.19644 -0.18997 -0.15712 -0.03657 -0.02759 -0.02424 -0.01801 0.03557 0.07868 0.08748 0.08961 0.09506 0.10081 0.10317 0.10959 0.11153 0.11825 0.12228 0.12594 0.13402 0.13787 0.14461 0.14581 0.14893 0.15725 0.15902 0.16156 0.16672 0.16896 0.17049 0.17400 0.17823 0.18373 0.18909 0.19342 0.19689 0.20211 0.20402 0.20678 0.21630 0.21999 0.22592 0.23052 0.23182 0.24721 0.25472 0.25617 0.26095 0.26265 0.26734 0.27406 0.28048 0.28894 0.29511 0.29689 0.30174 0.30687 0.31717 0.32852 0.33445 0.33861 0.34056 0.34833 0.35123 0.36129 0.36618 0.36864 0.37729 0.38003 0.38275 0.38893 0.39300 0.39727 0.40421 0.40564 0.41464 0.41582 0.42430 0.42808 0.43201 0.43976 0.44087 0.44603 0.45163 0.45727 0.46182 0.47122 0.47706 0.48382 0.49588 0.49981 0.51074 0.51989 0.52253 0.53262 0.54944 0.55950 0.56686 0.57742 0.58577 0.59113 0.60868 0.61746 0.62910 0.63635 0.64794 0.66141 0.68101 0.69040 0.70612 0.71776 0.72450 0.73220 0.74242 0.75322 0.77531 0.78292 0.79332 0.80408 0.83092 0.86182 0.87533 0.89303 0.90063 0.91032 0.93165 0.93446 0.95254 0.96683 0.97022 0.97177 0.98705 0.99650 1.01005 1.01965 1.03275 1.04931 1.05387 1.06190 1.07033 1.07886 1.08680 1.09388 1.09621 1.10780 1.12312 1.14160 1.16466 1.17249 1.19562 1.21127 1.21873 1.22945 1.23506 1.24416 1.27100 1.27463 1.31059 1.34052 1.36878 1.42155 1.43279 1.46779 1.49013 1.51915 1.56881 1.60483 1.73554 22.31868 22.39562 22.51376 22.54446 22.57204 22.59283 22.59760 22.60227 22.61672 22.64335 22.66865 22.68295 22.69638 22.70051 22.70980 22.72355 22.74612 22.75417 22.80887 22.81548 31.56550 41.52477 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 O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.436754 -0.101766 -0.130296 -0.303630 -0.457760 -0.480284 0.313871 0.320814 -0.404715 -0.353594 0.515406 -0.406299 -0.584118 -0.643681 -0.473122 -0.352788 0.310735 -0.425961 -0.400513 -0.407424 0.435359 -0.811377 0.229191 0.226495 0.229018 0.196488 0.219500 0.246513 0.195761 0.206690 0.166820 0.249966 0.271969 0.218415 0.255119 0.180915 0.226801 0.261471 0.216290 0.224011 0.226255 0.351425 0.222676 0.232003 0.224104 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 O N C C C C C C C C C C C C C C C C C C C C -0.085329 -0.101766 0.098895 -0.077135 -0.228741 -0.064296 0.313871 0.320814 0.037559 0.019916 0.515406 -0.156333 -0.312149 0.010769 -0.246321 -0.091317 0.310735 -0.209670 -0.176502 -0.181169 0.435359 -0.132594 0.00000 -4.38201462e-01 6.67198731e-01 2.23694935e-01 2.66764325e+02 -1.98193526e+00 2.14174911e+02 -1.22100099e+01 1.38364553e+00 1.79708855e+02 -23.8622 -9.7201 -7.9829 -0.0004 0.0003 0.0007 4.1674 29.3721 47.1788 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -23.6185 29.0633 47.1385 49.4290 76.1245 86.6575 125.3347 150.9700 174.4244 190.8970 205.9053 235.0821 253.1573 288.1536 299.3267 314.1627 342.2985 349.9848 353.8726 358.0466 392.5432 406.8600 419.3166 442.6540 464.9319 468.4524 487.3295 515.1198 548.5132 564.0212 596.4566 634.5149 655.2313 662.1100 707.8497 722.2132 761.7244 784.0624 792.3896 794.5914 814.8087 835.3419 842.1470 849.5052 856.6906 871.5858 883.5413 892.1366 933.0598 940.8499 951.9840 959.2602 973.0408 985.7650 993.9197 1015.5882 1031.5184 1040.0156 1046.2892 1081.6098 1102.0801 1117.9388 1123.3119 1125.4455 1127.9465 1139.2805 1163.5474 1169.9383 1177.3090 1195.3005 1195.9928 1209.0445 1222.1916 1223.8278 1239.7519 1255.5119 1264.6197 1274.9056 1279.3974 1289.9492 1313.8481 1321.5528 1325.0268 1336.8356 1344.1569 1361.4688 1364.2000 1379.8091 1395.9478 1397.2035 1410.9241 1430.3644 1452.0020 1459.2254 1461.4890 1466.6378 1472.4062 1472.5524 1473.2789 1485.6218 1488.3162 1507.2446 1580.8473 1595.3552 1622.4628 1629.5038 2809.2011 2820.3327 2845.2602 2958.7373 2971.8916 2973.0274 2989.4880 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