Gaussian 09 GINC-KIMIK2028 CBGUSER 000028381 EM64L-G09RevD.01 3-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 298.2301999999998 0 1 AuxInfo=1/0/N:22,23,24,20,19,15,13,18,14,7,6,21,16,12,17,5,11,10,9,8,4,3,2,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,14.3,15.3,17.3,18.3,19.3,20.3/rA:49OONCCCCC3C3C3C3C3C3C3C3CC3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;;s4;s5s6;s4;s4;s5s8;s5s9;s8;s9;s10;s11;s1;s2s12;s14s17;s13;s15s19;s3s16;s3;s3;s2;s5;s6;s6;s7;s7;s12;s13;s14;s15;s16;s16;s18;s19;s20;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4767.inp" -scrdir="/scratch/" chk=000028381.chk nprocshared=4 mem=7GB #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 000028381 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 2 2 3 3 3 4 4 4 5 5 5 5 6 6 6 7 7 8 8 9 9 10 11 12 12 13 13 14 14 15 15 16 16 16 17 18 19 19 20 21 21 22 22 22 23 23 23 24 24 24 4 16 17 24 21 22 23 6 8 9 7 10 11 25 7 26 27 28 29 10 12 11 13 14 15 17 30 19 31 18 32 20 33 21 34 35 18 36 20 37 38 39 40 41 42 43 44 45 46 47 48 49 1.4143 1.4238 1.3631 1.4258 1.4553 1.4649 1.465 1.5576 1.5313 1.5323 1.5518 1.525 1.525 1.0942 1.5588 1.0979 1.0959 1.0975 1.0973 1.4214 1.3891 1.4215 1.389 1.3882 1.3882 1.3971 1.0831 1.3973 1.0835 1.3954 1.085 1.3955 1.085 1.5204 1.0918 1.0844 1.4026 1.0873 1.4025 1.087 1.0868 1.0977 1.0987 1.0947 1.0962 1.0971 1.0957 1.0957 1.0961 1.0953 1.095 1.0954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 4 17 21 21 22 1 1 1 6 6 8 7 7 7 10 10 11 4 4 4 7 7 26 5 5 5 6 6 28 4 4 10 4 4 11 5 5 8 5 5 9 8 8 17 9 9 19 10 10 18 11 11 20 1 1 1 21 21 34 2 2 12 14 14 17 13 13 20 15 15 19 3 3 3 16 16 39 3 3 3 41 41 42 3 3 3 44 44 45 2 2 2 47 47 48 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 16 24 22 23 23 6 8 9 8 9 9 10 11 25 11 25 25 7 26 27 26 27 27 6 28 29 28 29 29 10 12 12 11 13 13 8 14 14 9 15 15 17 30 30 19 31 31 18 32 32 20 33 33 21 34 35 34 35 35 12 18 18 17 36 36 20 37 37 19 38 38 16 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 47 48 49 48 49 49 111.8005 116.9976 110.7152 110.7222 110.1729 110.398 112.7457 113.948 105.6435 105.849 107.7023 105.8636 105.9069 112.0648 107.6351 112.448 112.46 110.429 110.859 113.0427 110.1156 106.0126 106.1929 110.0481 110.4216 110.4682 109.6065 109.2899 106.9485 113.0349 126.7916 120.1717 112.9811 126.8613 120.1536 113.7347 125.3956 120.8682 113.7666 125.3518 120.8789 118.7946 117.5428 123.6626 118.8071 123.7432 116.947 118.5972 121.0983 120.3045 118.5968 121.1079 120.295 108.7487 105.7508 119.2802 105.2593 110.4924 106.293 119.6266 119.5289 120.8445 120.7235 119.3782 119.8982 120.8439 119.6736 119.4547 120.7188 119.7186 119.5601 110.6745 109.9722 112.0172 108.1306 109.8298 106.0448 111.956 112.538 110.2685 109.5276 104.6632 107.5032 110.5252 110.622 112.1377 106.5525 108.3781 108.4296 111.6161 107.137 111.6144 106.885 112.336 106.8781 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 16 4 4 4 24 24 17 17 17 22 22 22 23 23 23 21 21 21 23 23 23 21 21 21 22 22 22 1 1 1 8 8 8 9 9 9 1 1 6 6 9 9 1 1 6 6 8 8 10 10 10 11 11 11 25 25 25 7 7 11 11 25 25 7 7 10 10 25 25 4 4 4 26 26 26 27 27 27 4 4 12 12 4 4 10 10 4 4 13 13 4 4 11 11 5 5 8 8 5 5 9 9 8 8 30 30 9 9 31 31 10 10 32 32 11 11 33 33 1 1 1 34 34 34 35 35 35 2 2 12 12 13 13 37 37 1 1 1 1 1 1 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 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 19 19 19 19 4 4 4 16 16 16 17 17 24 24 24 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 21 21 21 21 21 21 21 21 21 18 18 18 18 20 20 20 20 6 8 9 21 34 35 12 18 47 48 49 16 39 40 16 39 40 41 42 43 41 42 43 44 45 46 44 45 46 7 26 27 7 26 27 7 26 27 10 12 10 12 10 12 11 13 11 13 11 13 6 28 29 6 28 29 6 28 29 8 14 8 14 8 14 9 15 9 15 9 15 5 28 29 5 28 29 5 28 29 5 14 5 14 17 30 17 30 5 15 5 15 19 31 19 31 18 32 18 32 20 33 20 33 2 18 2 18 20 37 20 37 17 36 17 36 19 38 19 38 3 39 40 3 39 40 3 39 40 14 36 14 36 15 38 15 38 58.9481 176.843 -59.9973 179.0795 -68.307 51.1874 -0.0856 179.9992 -63.248 -179.9354 63.3864 -58.2322 -177.6403 64.7033 179.2707 59.8625 -57.7938 73.1067 -50.7763 -170.8009 -164.0767 72.0404 -47.9842 -58.6743 -176.4439 62.374 178.5132 60.7435 -60.4385 179.334 57.0128 -62.0904 57.1592 -65.162 175.7348 -56.904 -179.2252 61.6716 -179.5489 0.9481 -58.8939 121.6031 53.8793 -125.6237 -179.7972 -0.5259 58.7008 -122.028 -53.934 125.3373 -56.9918 -178.1249 63.7762 57.1172 -64.0159 177.8852 -179.9154 58.9514 -59.1475 59.301 -121.1432 -53.6107 125.9451 -178.0186 1.5371 -59.3401 121.2575 53.5424 -125.8599 177.9431 -1.4592 -0.1212 121.4988 -121.5949 122.6353 -115.7447 1.1616 -122.903 -1.283 115.6234 -0.0516 -179.6297 179.488 -0.0901 179.6508 -0.3371 0.1799 -179.808 0.1607 179.5927 -179.165 0.267 -179.5773 -7.9707 -0.3532 171.2534 -179.5851 0.3708 -0.0589 179.897 179.3508 -0.4416 -0.0118 -179.8043 179.9613 -0.1247 -0.0516 179.8624 0.1953 178.2636 -171.9788 6.0894 0.1153 -179.9809 -179.841 0.0629 -0.1487 -179.5799 179.6455 0.2143 179.2639 -60.2246 55.0678 66.3257 -173.1628 -57.8704 -48.0303 72.4812 -172.2263 179.8899 -0.0135 -0.0242 -179.9275 0.0584 179.4905 -178.0141 1.418 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 294 294 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 49 49 49 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= 18915 NPrTT= 95845 LenC2= 16558 LenP2D= 51714. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 3.47D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 294 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00086 0.00401 0.00439 0.00820 0.00868 0.01094 0.01155 0.01334 0.01345 0.01387 0.01435 0.01536 0.01764 0.01992 0.02082 0.02089 0.02104 0.02113 0.02115 0.02118 0.02147 0.02176 0.02183 0.02194 0.02198 0.02207 0.02280 0.02395 0.02662 0.03578 0.04334 0.04600 0.04823 0.05242 0.05301 0.05605 0.05752 0.05946 0.06161 0.07042 0.07092 0.07443 0.07507 0.07570 0.07744 0.07829 0.08344 0.08948 0.09169 0.09505 0.09731 0.10040 0.10687 0.10991 0.11796 0.12254 0.12585 0.13308 0.15360 0.15915 0.15981 0.15992 0.15998 0.15999 0.16000 0.16000 0.16000 0.16002 0.16010 0.16023 0.16028 0.16069 0.16219 0.16337 0.17440 0.17995 0.18544 0.20351 0.21211 0.21975 0.22359 0.22508 0.22705 0.23048 0.24162 0.24832 0.24865 0.25112 0.25522 0.25810 0.26851 0.28006 0.28285 0.29001 0.29612 0.30331 0.32545 0.33814 0.33944 0.33949 0.33962 0.33988 0.34024 0.34066 0.34108 0.34150 0.34162 0.34194 0.34204 0.34259 0.34304 0.34326 0.34459 0.34879 0.35133 0.35168 0.35213 0.35400 0.35416 0.35529 0.35641 0.35690 0.36140 0.36389 0.36967 0.37874 0.38741 0.41137 0.41959 0.42648 0.42751 0.43434 0.43766 0.45731 0.45916 0.46967 0.47062 0.47286 0.48684 0.50620 0.56710 RFO step: Lambda=-8.41029308D-07. 1 2 3 0.00215800 0.00000374 0.00000000 0.00000221 0.00000014 0.00000014 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 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1.13276 3.04982 0.98515 -1.11842 3.08681 0.96894 -1.08094 1.00215 -1.11572 3.11759 -0.98301 -3.10087 1.13243 3.10599 -0.05483 -1.03593 2.08643 0.94864 -2.21218 -3.06173 0.05275 1.01033 -2.15838 -0.96171 2.15277 -0.99435 -3.11161 1.11733 1.00525 -1.11201 3.11694 -3.13541 1.03052 -1.02372 1.04188 -2.07653 -0.94451 2.22027 -3.11724 0.04753 -1.05496 2.10691 0.92835 -2.19296 3.10181 -0.01950 -0.00671 2.09606 -2.10159 2.07831 -2.10210 -0.01657 -2.11123 -0.00846 2.07707 -0.00047 3.11994 -3.12353 -0.00312 -3.12432 0.02077 -0.00351 3.14157 0.02338 -3.13706 -3.09293 0.02982 -3.13664 -0.02596 -0.02399 3.08669 3.12460 -0.02172 0.00738 -3.13894 3.10674 -0.01988 -0.01334 -3.13996 -3.13473 0.00595 0.00323 -3.13928 0.00209 3.13540 -3.10848 0.02483 -0.00500 3.13319 3.14129 -0.00371 -0.00846 -3.13396 3.11814 -0.00736 3.04958 -1.14629 0.87326 0.96612 3.05344 -1.21020 -1.12511 0.96220 2.98175 3.13898 0.00069 -0.00178 -3.14006 0.01419 3.13969 -3.11911 0.00638 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000303 0.000037 0.009977 0.002159 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.284049e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 2 2 3 3 3 4 4 4 5 5 5 5 6 6 6 7 7 8 8 9 9 10 11 12 12 13 13 14 14 15 15 16 16 16 17 18 19 19 20 21 21 22 22 22 23 23 23 24 24 24 4 16 17 24 21 22 23 6 8 9 7 10 11 25 7 26 27 28 29 10 12 11 13 14 15 17 30 19 31 18 32 20 33 21 34 35 18 36 20 37 38 39 40 41 42 43 44 45 46 47 48 49 1.4611 1.4742 1.4074 1.4631 1.4821 1.4777 1.477 1.5805 1.5307 1.5368 1.5758 1.5267 1.5262 1.1034 1.5642 1.1048 1.104 1.1048 1.1044 1.4175 1.4059 1.4225 1.4069 1.41 1.4078 1.4188 1.0919 1.417 1.0947 1.4113 1.0962 1.4175 1.0966 1.5365 1.1085 1.1069 1.4178 1.0942 1.414 1.0959 1.0959 1.1054 1.1182 1.1034 1.1203 1.1047 1.1042 1.1051 1.1199 1.1079 1.1001 1.1076 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 4 17 21 21 22 1 1 1 6 6 8 7 7 7 10 10 11 4 4 4 7 7 26 5 5 5 6 6 28 4 4 10 4 4 11 5 5 8 5 5 9 8 8 17 9 9 19 10 10 18 11 11 20 1 1 1 21 21 34 2 2 12 14 14 17 13 13 20 15 15 19 3 3 3 16 16 39 3 3 3 41 41 42 3 3 3 44 44 45 2 2 2 47 47 48 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 16 24 22 23 23 6 8 9 8 9 9 10 11 25 11 25 25 7 26 27 26 27 27 6 28 29 28 29 29 10 12 12 11 13 13 8 14 14 9 15 15 17 30 30 19 31 31 18 32 32 20 33 33 21 34 35 34 35 35 12 18 18 17 36 36 20 37 37 19 38 38 16 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 47 48 49 48 49 49 116.6759 117.2728 113.0685 113.0241 111.7605 113.8282 108.8029 114.0285 105.8457 106.8984 106.9182 106.2784 106.5426 111.0184 107.6136 112.5416 112.4618 109.9948 107.9517 109.2376 111.0888 110.3019 108.2025 109.4864 109.265 108.953 110.6327 110.5291 107.9356 113.23 124.9686 121.7922 113.043 126.5054 120.4332 113.5093 127.1802 119.2979 113.3971 126.4791 120.1129 118.2153 118.8927 122.8918 119.3854 120.1106 120.4813 119.9654 120.3475 119.6866 119.5667 120.137 120.2906 106.1212 109.8702 111.6461 111.0606 109.816 108.3419 124.1323 115.1118 120.7559 119.9716 121.5673 118.4609 120.3077 119.8234 119.8672 120.1723 119.9165 119.905 111.3225 108.8761 112.5867 108.2817 108.8439 106.7424 110.4024 112.9535 109.6003 107.8921 107.7341 108.0933 109.8114 109.4891 113.5883 107.9045 108.0996 107.7761 111.4164 105.2146 111.3925 109.6989 109.2897 109.7538 -DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = 0.0001|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = 0.0001|-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 16 16 16 4 4 4 24 24 17 17 17 22 22 22 23 23 23 21 21 21 23 23 23 21 21 21 22 22 22 1 1 1 8 8 8 9 9 9 1 1 6 6 9 9 1 1 6 6 8 8 10 10 10 11 11 11 25 25 25 7 7 11 11 25 25 7 7 10 10 25 25 4 4 4 26 26 26 27 27 27 4 4 12 12 4 4 10 10 4 4 13 13 4 4 11 11 5 5 8 8 5 5 9 9 8 8 30 30 9 9 31 31 10 10 32 32 11 11 33 33 1 1 1 34 34 34 35 35 35 2 2 12 12 13 13 37 1 1 1 1 1 1 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 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 19 19 19 4 4 4 16 16 16 17 17 24 24 24 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 21 21 21 21 21 21 21 21 21 18 18 18 18 20 20 20 6 8 9 21 34 35 12 18 47 48 49 16 39 40 16 39 40 41 42 43 41 42 43 44 45 46 44 45 46 7 26 27 7 26 27 7 26 27 10 12 10 12 10 12 11 13 11 13 11 13 6 28 29 6 28 29 6 28 29 8 14 8 14 8 14 9 15 9 15 9 15 5 28 29 5 28 29 5 28 29 5 14 5 14 17 30 17 30 5 15 5 15 19 31 19 31 18 32 18 32 20 33 20 33 2 18 2 18 20 37 20 37 17 36 17 36 19 38 19 38 3 39 40 3 39 40 3 39 40 14 36 14 36 15 38 15 44.7691 162.524 -78.2421 163.5292 -76.3248 43.9019 0.5936 -179.3507 -61.7363 179.4539 60.5911 -79.8792 160.8237 42.6618 151.8911 32.594 -85.5679 54.7662 -66.1311 173.2833 -176.351 62.7518 -57.8338 -56.3785 -174.6809 64.7944 174.7152 56.4129 -64.1119 176.836 55.4785 -61.9632 57.3891 -63.9685 178.5898 -56.3379 -177.6955 64.8629 177.956 -3.1379 -59.3421 119.5641 54.3712 -126.7227 -175.4252 3.0051 57.8677 -123.702 -55.1293 123.301 -56.9904 -178.2979 63.9957 57.5655 -63.7421 178.5515 -179.6761 59.0163 -58.69 59.6878 -118.9978 -54.1355 127.1788 -178.5929 2.7214 -60.4448 120.7618 53.2016 -125.5918 177.7071 -1.0863 -0.3565 120.1213 -120.3827 119.1059 -120.4163 -0.9203 -120.9176 -0.4397 119.0563 -0.0167 178.7825 -178.9621 -0.1629 -179.0334 1.1532 -0.216 179.9705 1.355 -179.7665 -177.1817 1.6968 -179.687 -1.4114 -1.3623 176.9133 179.0403 -1.2168 0.4224 -179.8348 177.953 -1.1765 -0.7668 -179.8963 -179.6016 0.3397 0.2039 -179.8548 0.1212 179.6454 -178.1478 1.3763 -0.3012 179.5182 179.9543 -0.2264 -0.4686 -179.5642 178.6595 -0.4361 174.8089 -65.5404 50.1375 55.44 175.0907 -69.2314 -64.3746 55.276 170.954 179.8605 0.0356 -0.0859 -179.9108 0.7974 179.8931 -178.7265 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 0 298.2301999999998 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7.876131 6.276586 3.898691 4.341361 4.773961 4.994711 4.736035 2.437982 4.937150 2.822874 5.721803 1.417046 6.070492 2.454300 4.701346 6.716354 6.870700 0.000000 5.209223 8.136327 7.475228 4.350272 3.890732 4.986918 4.754401 4.953616 2.820936 4.740971 2.441433 6.084098 2.455537 5.751434 1.417540 5.659689 6.889079 6.749079 1.413985 0.000000 2.406675 6.970828 1.482131 3.757261 6.345036 4.455984 5.951124 4.826481 4.381802 6.113100 5.772095 4.939194 4.142580 7.264628 6.731516 1.536509 6.317634 7.353869 5.403831 6.573076 0.000000 4.388344 8.647514 1.477696 5.587855 8.041079 5.691514 7.231172 6.683261 6.401563 7.916037 7.678656 6.770473 6.302291 9.063600 8.687681 3.174382 8.094346 9.145073 7.505531 8.607739 2.469135 0.000000 4.846826 9.231269 1.477046 6.122042 8.620481 6.699737 8.172442 7.266334 6.471239 8.522148 7.858839 7.352053 5.858580 9.699740 8.597789 3.766408 8.700032 9.780753 6.822546 8.138134 2.467961 2.446134 0.000000 5.020764 1.463106 7.714892 5.348324 6.585553 6.312315 6.978510 4.280898 6.370175 5.129549 6.976482 2.876709 7.024424 4.899351 8.115035 6.264842 2.451250 3.722675 8.156274 8.650358 6.371213 7.928486 8.447376 0.000000 5.189971 6.322554 8.531075 3.733389 1.103388 3.534050 2.224387 3.420924 3.423063 2.200003 2.198493 4.649464 4.637389 2.804236 2.787019 6.072054 4.947043 4.202954 4.939201 4.191756 7.440320 9.106891 9.690767 7.315730 0.000000 2.757809 5.664216 5.397401 2.189741 3.308519 1.104834 2.216062 2.717617 3.458545 3.269707 3.899875 3.508618 4.597071 4.356790 5.249231 3.144635 4.539489 4.895074 5.789758 6.058699 4.532148 5.460498 6.803463 5.935082 4.213972 0.000000 2.826136 6.957735 4.852470 2.206020 3.312814 1.103995 2.205394 3.450194 2.768241 3.895535 3.298163 4.546706 3.629364 5.233703 4.409869 2.671523 5.733981 6.021952 4.666253 4.986848 4.201849 5.202599 6.201439 7.188379 4.216241 1.789272 0.000000 4.578048 7.401278 7.144150 3.321961 2.202820 2.210190 1.104750 3.905397 3.308984 3.449571 2.741870 5.242444 4.441226 4.570883 3.567229 4.869695 6.031265 5.756447 4.993631 4.628930 6.394252 7.537040 8.435504 8.054551 2.549452 2.955993 2.336525 0.000000 4.549007 6.218023 7.533344 3.322487 2.198492 2.208603 1.104399 3.291150 3.915893 2.734552 3.449498 4.389644 5.273930 3.544051 4.570278 5.153042 4.926175 4.578432 6.067774 5.776075 6.627357 7.723056 8.897899 6.976968 2.542409 2.349065 2.938017 1.786509 0.000000 2.445470 2.812396 5.600607 2.826676 4.618636 3.916574 4.829273 2.156921 3.964262 3.442826 4.793767 1.091909 4.656719 3.939711 6.030954 3.777933 2.210813 3.471231 5.923130 6.514583 4.187852 5.988667 6.528726 2.600887 5.564712 3.717409 4.693774 5.825642 5.089149 0.000000 2.658977 6.910317 4.267325 2.884856 4.636655 4.030479 4.907081 3.971199 2.173215 4.780742 3.447385 4.655673 1.094688 6.004789 3.935828 2.827917 5.904187 6.485718 2.186343 3.449097 3.265726 5.515091 4.847359 6.850162 5.574061 4.798145 3.898722 5.182536 5.902541 4.488223 0.000000 5.846168 4.557617 9.554532 4.642269 2.899239 4.855323 3.975729 3.438655 4.828051 2.179839 4.031639 3.944591 6.043413 1.096221 4.755499 7.104731 3.441460 2.173869 6.544439 5.996723 8.250281 10.024947 10.671494 5.860588 2.632501 5.089533 5.861371 4.768157 3.785939 5.035921 6.780560 0.000000 5.916282 7.905464 8.769354 4.644814 2.879275 4.864010 3.969539 4.821443 3.447699 4.008831 2.175853 6.070593 3.938076 4.752573 1.096558 6.584065 6.569503 6.008674 3.448836 2.186300 7.778901 9.677821 9.673058 8.740329 2.602699 5.863239 5.123134 3.794869 4.749624 6.802969 5.032144 4.634925 0.000000 2.124366 6.799894 2.734145 2.903898 5.200762 2.809126 4.356565 4.100803 3.893835 5.179966 5.014916 4.556451 4.262659 6.402578 6.164843 1.108494 5.916544 6.716768 5.575541 6.398112 2.194023 2.883343 4.180459 6.519727 6.251548 2.690003 2.441586 4.747590 4.884277 4.122117 3.866133 7.290364 7.072828 0.000000 2.145342 7.316900 2.784412 2.696548 4.867208 3.030668 4.353321 4.174631 2.928659 5.123860 4.172195 4.898681 2.815301 6.473675 5.043898 1.106931 6.300170 6.975111 3.998483 4.968007 2.176995 3.681873 3.927625 7.144046 5.894998 3.528880 2.456635 4.540462 5.206141 4.588176 2.366954 7.292986 6.047008 1.796194 0.000000 6.147200 2.555728 9.780626 5.427287 4.813141 5.988841 5.674242 3.902337 6.009395 3.444674 5.728188 3.443628 7.083103 2.192164 6.626124 7.564651 2.164739 1.094172 7.824165 7.627891 8.375449 10.141431 10.786612 4.015439 4.949640 5.893191 7.079040 6.679059 5.419151 4.363915 7.519103 2.527045 6.757445 7.767267 8.065299 0.000000 5.058403 8.645269 6.394006 4.801396 5.436343 5.721392 6.048022 5.680181 3.431173 5.978653 3.918685 6.552514 2.180302 7.083069 3.445925 5.204264 7.567198 7.804933 1.095917 2.178021 5.654869 7.730754 6.712549 8.812173 6.022631 6.708241 5.513425 6.005780 7.130183 6.636749 2.517478 7.573587 4.352650 6.147866 4.452518 8.741471 0.000000 6.284959 9.065017 8.370991 5.445537 4.793559 6.033303 5.692895 6.001151 3.916823 5.691430 3.434612 7.109195 3.446967 6.596239 2.181735 6.683350 7.839932 7.617003 2.178412 1.095898 7.535736 9.550359 8.939875 9.613607 4.916887 7.115471 5.987841 5.460928 6.685698 7.556987 4.353229 6.723915 2.517206 7.431561 5.933855 8.431223 2.506126 0.000000 2.670685 7.064847 2.116320 3.932562 6.435614 4.906686 6.286270 4.955558 4.229199 6.207303 5.651140 5.071936 3.685881 7.342128 6.452613 2.156026 6.418199 7.433988 4.827894 6.104905 1.105431 3.388090 2.527889 6.479067 7.508714 5.167031 4.693525 6.713080 7.065971 4.352698 2.663416 8.314244 7.535194 3.088883 2.458019 8.443643 4.930352 7.003599 0.000000 2.554763 6.338663 2.172618 4.008777 6.636886 4.770857 6.278872 4.777971 4.885897 6.156324 6.244512 4.580352 4.822189 7.161560 7.312381 2.172832 5.873635 7.044346 6.146650 7.268157 1.118228 2.655772 2.982230 5.575762 7.739581 4.635386 4.728001 6.872799 6.822178 3.669830 3.988028 8.204149 8.333192 2.585621 3.089900 8.005161 6.455088 8.266233 1.784542 0.000000 4.034986 8.259415 2.130247 5.070502 7.391935 4.928837 6.443276 6.150607 6.018278 7.307579 7.193487 6.324268 6.143429 8.450842 8.281410 2.851228 7.627901 8.594390 7.394610 8.366055 2.696403 1.103419 3.404536 7.669396 8.429681 4.591409 4.447065 6.747782 6.846906 5.648036 5.508630 9.374566 9.212764 2.204742 3.417948 9.591316 7.763726 9.347474 3.756323 2.859145 0.000000 4.720478 8.408751 2.174804 6.029585 8.558281 6.256804 7.817116 6.933396 6.969851 8.242396 8.273088 6.791329 6.911167 9.280132 9.345508 3.758732 8.032973 9.191066 8.171034 9.297215 2.830522 1.120272 2.777125 7.536700 9.640916 5.901500 5.929428 8.244993 8.232469 5.899953 6.077516 10.289742 10.342777 3.503494 4.465001 10.130268 8.399519 10.266150 3.702875 2.570359 1.797800 0.000000 5.384525 9.746144 2.121124 6.511022 8.879653 6.490664 7.988357 7.683935 7.227450 8.869134 8.474732 7.841798 7.051388 10.055835 9.413441 4.068836 9.174514 10.195038 8.162732 9.270031 3.414874 1.104704 2.680473 9.026124 9.921414 6.289327 5.872523 8.179564 8.487707 7.083291 6.267693 10.988988 10.394048 3.732089 4.375417 11.201005 8.312831 10.162260 4.217229 3.718461 1.783393 1.801131 0.000000 4.862420 9.304746 2.122879 6.044440 8.443792 6.771821 8.156061 7.209483 6.141737 8.407551 7.517491 7.373258 5.323011 9.600812 8.109651 3.901075 8.717883 9.740164 6.134173 7.499057 2.698215 3.399705 1.104247 8.593803 9.485990 7.040175 6.275306 8.379359 8.978191 6.615999 4.280809 10.541466 9.196089 4.548021 3.851766 10.751478 5.890158 8.225442 2.308090 3.382951 4.233726 3.802238 3.666809 0.000000 5.765905 10.262275 2.119472 6.978759 9.413770 7.392498 8.853107 8.197621 7.299487 9.417180 8.648915 8.347170 6.672956 10.634416 9.344971 4.547943 9.710266 10.767923 7.558667 8.853935 3.414493 2.667604 1.105133 9.477502 10.466805 7.482277 6.776863 9.020033 9.569910 7.541678 5.704437 11.584445 10.403815 4.802222 4.592811 11.786625 7.397798 9.611112 3.571040 3.951580 3.667480 3.092454 2.424200 1.786343 0.000000 5.178318 9.049258 2.181701 6.561484 9.141877 7.255503 8.760466 7.535224 7.030442 8.865693 8.445566 7.410769 6.463678 9.944741 9.244713 4.308491 8.684689 9.867011 7.482198 8.815475 2.827741 2.796916 1.119938 8.118436 10.231684 7.256850 6.890350 9.135721 9.427408 6.484848 5.414750 10.963614 10.327762 4.713978 4.683115 10.820380 7.377401 9.639846 2.855060 2.932419 3.815929 2.662589 3.133746 1.800564 1.797583 0.000000 4.655283 2.133512 7.124663 5.110093 6.567582 5.897665 6.706513 4.211959 6.325209 5.190203 7.020005 2.863264 7.032427 5.136863 8.262213 5.760089 2.778431 4.098078 8.274242 8.825883 5.870579 7.167416 7.943284 1.107892 7.368121 5.367416 6.721807 7.771982 6.651487 2.387850 6.798115 6.138489 8.928435 5.861627 6.724319 4.519868 8.952408 9.843920 6.154041 5.007814 6.850622 6.737620 8.250070 8.217342 8.922172 7.618430 0.000000 6.096749 2.048379 8.616789 6.447584 7.596300 7.388070 8.016336 5.348318 7.448447 6.110259 8.020903 3.951171 8.073755 5.723815 9.126461 7.304644 3.330476 4.432394 9.172882 9.656917 7.313286 8.773588 9.273279 1.100149 8.270079 6.969061 8.271578 9.102197 7.955120 3.694064 7.879177 6.605893 9.716880 7.539471 8.206198 4.484279 9.798160 10.593300 7.407359 6.452381 8.553246 8.285804 9.858702 9.442468 10.296918 8.849899 1.805394 0.000000 4.635862 2.133027 7.200468 5.103902 6.553811 6.280168 7.039663 4.196753 5.968248 5.171840 6.699716 2.854855 6.426783 5.121316 7.755923 5.870643 2.769808 4.085863 7.520654 8.125705 5.822927 7.582682 7.800748 1.107645 7.346362 6.051420 7.074012 8.069476 7.209533 2.387751 6.163615 6.122431 8.461547 6.295460 6.700939 4.508424 8.080069 9.061846 5.772433 5.067721 7.450111 7.211794 8.679827 7.849917 8.865539 7.451692 1.806951 1.805800 0.000000 0.2638752 0.1774298 0.1259976 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= 278 278 278 279 280 MxSgAt= 49 MxSgA2= 49. 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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= 18915 NPrTT= 95845 LenC2= 16453 LenP2D= 51060. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 3.81D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 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= 278 279 281 281 282 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1018.63633516332 -1018.77055315495 -0.134217991625 -1018.99066676796 -0.220113613006 -1018.98860449265 0.002062275303 -1019.00338265200 -0.014778159347 -1019.00489501711 -0.001512365108 -1019.00493854892 -0.000043531815 -1019.00495274065 -0.000014191726 -1019.00481198321 0.000140757435 -1019.00481214122 -0.000000158003 -1019.00481237682 -0.000000235599 -1019.00481280278 -0.000000425969 -1019.00481282221 -0.000000019429 -1019.00481282330 -0.000000001083 -1019.00481282356 -0.000000000260 -1019.00481282353 0.000000000028 -1019.00481282 16 1.015262906737e+03 -6.561124731661e+03 2.432490100408e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=902825478. IVT= 274428 IEndB= 274428 NGot= 939524096 MDV= 49019559 LenX= 49019559 LenY= 48935018 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= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.07146934e-01 -1.60701548e-01 -5.06821352e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.007012121 -0.015438751 0.028793410 -0.032253428 -0.013662365 0.005253322 0.009092359 0.005204787 0.000454939 -0.014751875 0.013804990 -0.008211783 0.003108887 -0.005444873 0.006704069 -0.006527455 0.011996738 -0.016936687 0.001396591 -0.002358168 -0.008096945 0.000028442 0.014013099 -0.003364272 -0.013670313 -0.001863634 -0.009234791 0.018228940 0.012231910 -0.002500157 -0.003497185 -0.012329857 -0.009848465 0.020706000 0.006468575 -0.003349754 -0.000551640 -0.001096444 0.014733038 -0.000770109 -0.001801110 -0.000003354 -0.003315991 0.004140046 -0.002336695 0.027949584 -0.025107295 -0.029100669 0.008317564 0.008691836 -0.003729608 -0.017021816 -0.005992468 0.002004365 0.001023357 0.010239126 0.007270438 0.007122651 0.010104623 0.008330674 -0.010880499 0.005342966 0.017523647 0.012294537 0.011400762 -0.002215004 0.004462439 0.005593790 0.008056589 -0.000770793 -0.019046959 0.008085345 -0.003614483 0.003962107 -0.001724056 -0.001935321 -0.006601828 0.002010771 0.006053581 0.000000154 0.005095796 0.001052296 0.005396112 -0.000811055 -0.005406562 -0.000682968 -0.002500697 0.002748819 -0.004287336 0.001982053 0.003144545 -0.006469489 -0.001271634 -0.004432181 0.004749571 -0.001875335 -0.005758470 0.004143209 -0.002519428 0.003607006 0.004534775 -0.010442011 -0.002846949 0.008190494 0.008613950 -0.004363192 -0.004325382 0.001876148 0.004074113 0.001482163 0.004247019 0.000290369 0.005842188 0.002973125 0.001838751 -0.001037655 0.007166903 -0.004713917 -0.010829960 -0.008345018 -0.005229916 0.003277110 -0.001248069 -0.005433927 -0.009832467 -0.009692830 0.006141854 -0.001418828 0.001480512 -0.002982657 -0.001114163 0.005522966 0.005070760 0.002287422 -0.002318562 -0.000506161 -0.013750211 -0.005979651 0.008456280 0.000496669 -0.004129270 -0.006199482 -0.002366539 0.000898493 0.008236720 0.003263525 0.002708229 0.032253428 0.008986054 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1019.03608301340 -1019.03657166555 -0.000488652149 -1019.03657031893 0.000001346616 -1019.03663762062 -0.000067301693 -1019.03663813728 -0.000000516651 -1019.03663827814 -0.000000140868 -1019.03663859015 -0.000000312007 -1019.03663861269 -0.000000022542 -1019.03663861306 -0.000000000372 -1019.03663861325 -0.000000000186 -1019.03663861332 -0.000000000073 -1019.03663861 11 1.013835709077e+03 -6.488105183989e+03 2.397006031440e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=902825478. IVT= 274428 IEndB= 274428 NGot= 939524096 MDV= 49019559 LenX= 49019559 LenY= 48935018 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= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.781875 -18.762615 -13.992003 -9.966212 -9.953483 -9.942320 -9.938212 -9.919200 -9.912766 -9.911841 -9.911825 -9.906204 -9.904249 -9.903716 -9.900793 -9.900444 -9.900050 -9.900037 -9.899909 -9.899335 -9.898817 -9.898455 -9.893466 -9.892619 -0.956873 -0.934559 -0.836338 -0.806473 -0.766389 -0.738084 -0.705337 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57.399789 57.401312 57.400390 57.396679 57.402419 57.394986 80.072549 105.841198 105.838714 1.013835709077D+03 PT8804.500S Thu May 4 00:10:02 2017 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 O O N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.275334 -0.234380 -0.038435 0.039175 -0.584518 -0.528209 -0.458897 0.355124 0.247184 0.400208 0.394018 -0.669335 -0.381663 -0.482083 -0.493137 -0.357337 0.343677 -0.368497 -0.285606 -0.240774 -0.428365 -0.663499 -0.632007 -0.565682 0.245536 0.249868 0.234017 0.232136 0.236360 0.299884 0.268883 0.252264 0.251861 0.234023 0.249494 0.247382 0.230486 0.228530 0.233966 0.193785 0.243671 0.198853 0.223644 0.230401 0.229518 0.192220 0.225340 0.248630 0.227620 0.00000 -9.94232 -9.93821 -9.91920 -9.91277 -9.91184 -9.91183 -9.90620 -9.90425 -9.90372 -9.90079 -9.90044 -9.90005 -9.90004 -9.89991 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6PX 6PY 6PZ 3 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S 1.13233 0.85937 0.93339 0.95241 0.96885 1.16666 1.28744 0.18339 0.38286 0.45263 1.13233 0.85936 0.94493 0.90198 1.14945 0.99555 1.28425 0.34676 0.19746 0.45571 1.15938 0.83099 0.83099 0.72159 0.90103 1.19209 0.91943 0.08008 0.38446 0.07079 1.17443 0.81362 0.72997 0.63110 0.81993 0.81986 0.88248 0.00248 0.06413 0.07711 1.17427 0.81391 0.71350 0.72254 0.89399 0.89230 0.85647 0.22208 0.19594 0.09037 1.17432 0.81416 0.72362 0.63784 0.90151 0.90285 0.84651 0.17592 0.19153 0.11247 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0.86562 0.88481 0.85486 0.14243 0.03417 0.19274 1.17441 0.81416 0.75429 0.53003 0.85425 0.90373 0.84553 0.06778 0.14705 0.14421 1.17434 0.81413 0.73189 0.64253 0.79890 0.92015 0.91018 0.03998 0.20325 0.15487 1.17430 0.81434 0.73452 0.68747 0.94444 0.88346 0.84538 0.22653 0.17616 0.12787 1.17431 0.81435 0.73504 0.68198 0.87698 0.92957 0.86404 0.16731 0.21424 0.15655 1.17435 0.81432 0.74828 0.68549 0.84820 0.83620 0.95068 0.14232 0.14981 0.18640 0.51663 0.24231 0.51371 0.24862 0.51707 0.24523 0.51527 0.25756 0.51514 0.25273 0.51145 0.19516 0.51665 0.23371 0.51665 0.24197 0.51662 0.24181 0.51887 0.27530 0.51542 0.26462 0.51200 0.24147 0.51635 0.25991 0.51632 0.26014 0.51513 0.26784 0.50988 0.29507 0.51540 0.26279 0.50833 0.30163 0.51317 0.26097 0.51396 0.25795 0.51308 0.26510 0.50922 0.30190 0.51215 0.26804 0.51347 0.24548 0.51183 0.26460 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 O O N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.319343 -0.267789 -0.090810 -0.015108 -0.575357 -0.480721 -0.439174 0.330006 0.277464 0.380637 0.391493 -0.599702 -0.387755 -0.458992 -0.474697 -0.276018 0.329174 -0.370151 -0.256908 -0.235443 -0.390215 -0.614475 -0.614372 -0.536044 0.241063 0.237673 0.237704 0.227165 0.232130 0.293392 0.249637 0.241377 0.241574 0.205827 0.219954 0.246522 0.223734 0.223546 0.217035 0.195044 0.221809 0.190041 0.225853 0.228086 0.221825 0.188879 0.219809 0.241049 0.223571 0.00000 9.16380358e-01 -2.15904538e-01 -3.51300518e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.3292 -0.5488 -0.8929 2.5541 -139.6531 -129.1139 -139.7065 -12.1474 4.3867 -1.7710 -3.4953 7.0439 -3.5487 -12.1474 4.3867 -1.7710 -8.4010 -16.1762 12.3929 -24.2653 6.6200 4.6457 3.7401 9.9936 29.1488 17.4989 -6439.2249 -3927.1089 -1234.8972 -67.3567 41.8225 225.7772 -105.4293 -3.6380 -99.1118 -1838.3324 -1318.2145 -872.5029 -27.0158 -18.4590 94.6222 0 -1019.0366386 9.061E-9 6.29E-5 -2.5986539,5.2369939,-2.63834,-9.0312772,3.2614408,-1.3167265 C01 [X(C21H25N1O2)] 0.9163804 -0.2159045 -0.3513005 @ -0.000074837 -0.000146992 0.000158350 -0.000130802 -0.000013370 0.000046617 -0.000008452 -0.000075845 0.000035068 -0.000151338 0.000026731 0.000003051 -0.000043964 0.000035029 0.000136118 0.000131210 -0.000114342 0.000087712 -0.000026734 0.000016412 -0.000016242 0.000129244 0.000112085 -0.000071761 -0.000093320 0.000072281 -0.000100620 0.000094999 -0.000022630 -0.000034677 -0.000031924 -0.000017194 -0.000009709 -0.000106635 -0.000095555 0.000014798 0.000144517 0.000006686 -0.000031644 -0.000066096 0.000013511 -0.000018333 -0.000013488 0.000023657 0.000011535 0.000183610 0.000208729 -0.000151373 0.000042959 0.000087895 -0.000019429 0.000017175 -0.000040462 -0.000006098 0.000043705 -0.000057171 0.000017449 0.000004559 0.000029258 -0.000041180 -0.000115195 0.000014716 0.000035815 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-0.000023188 0.000014438 -0.000066036 -0.000007462 0.000021045 298.2301999999998 AuxInfo=1/0/N:22,23,24,20,19,15,13,18,14,7,6,21,16,12,17,5,11,10,9,8,4,3,2,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,14.3,15.3,17.3,18.3,19.3,20.3/rA:49OONCCCCC3C3C3C3C3C3C3C3CC3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;;s4;s5s6;s4;s4;s5s8;s5s9;s8;s9;s10;s11;s1;s2s12;s14s17;s13;s15s19;s3s16;s3;s3;s2;s5;s6;s6;s7;s7;s12;s13;s14;s15;s16;s16;s18;s19;s20;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000028381 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C21H25NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 298.2301999999998 0 1 AuxInfo=1/0/N:22,23,24,20,19,15,13,18,14,7,6,21,16,12,17,5,11,10,9,8,4,3,2,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,14.3,15.3,17.3,18.3,19.3,20.3/rA:49OONCCCCC3C3C3C3C3C3C3C3CC3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;;s4;s5s6;s4;s4;s5s8;s5s9;s8;s9;s10;s11;s1;s2s12;s14s17;s13;s15s19;s3s16;s3;s3;s2;s5;s6;s6;s7;s7;s12;s13;s14;s15;s16;s16;s18;s19;s20;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5699.inp" -scrdir="/scratch/" chk=000028381-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000028381 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000280 0.000085 0.060735 0.024701 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.311560e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2058.2267961706 290 676 290 87 87 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 49 49 49 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 0 0 0 0 298.2301999999998 AuxInfo=1/0/N:22,23,24,20,19,15,13,18,14,7,6,21,16,12,17,5,11,10,9,8,4,3,2,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,14.3,15.3,17.3,18.3,19.3,20.3/rA:49OONCCCCC3C3C3C3C3C3C3C3CC3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;;s4;s5s6;s4;s4;s5s8;s5s9;s8;s9;s10;s11;s1;s2s12;s14s17;s13;s15s19;s3s16;s3;s3;s2;s5;s6;s6;s7;s7;s12;s13;s14;s15;s16;s16;s18;s19;s20;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.181600 0.000000 3.739099 8.371861 0.000000 1.461131 5.096747 4.966685 0.000000 4.087896 5.748773 7.457303 2.630279 0.000000 2.549256 5.961228 5.359924 1.580480 2.564038 0.000000 3.897525 6.309924 6.865516 2.575887 1.575812 1.564176 0.000000 2.433070 3.746115 6.164377 1.530735 2.463090 2.482384 2.900612 0.000000 2.515026 6.012674 5.502454 1.536806 2.465086 2.504342 2.913887 2.464564 0.000000 3.710582 4.227671 7.392833 2.462538 1.526747 2.888943 2.482517 1.417497 2.839681 0.000000 3.768965 6.331096 6.852139 2.469104 1.526155 2.900406 2.486330 2.848310 1.422454 2.463785 0.000000 2.817785 2.496892 6.350449 2.605105 3.793530 3.609660 4.195307 1.405913 3.641971 2.466929 4.174618 0.000000 2.976388 6.853353 5.152828 2.629355 3.786959 3.672906 4.231544 3.631801 1.406872 4.144470 2.455610 4.564897 0.000000 4.872337 3.692388 8.600094 3.781538 2.630769 4.182371 3.626735 2.439982 4.166598 1.410004 3.663638 2.848386 5.384997 0.000000 4.961316 7.427307 7.728383 3.792308 2.620232 4.205908 3.635723 4.167062 2.452447 3.646556 1.407767 5.416188 2.841598 4.616895 0.000000 1.474213 6.560591 2.492731 2.498454 4.988326 2.957542 4.454952 3.784403 3.241525 4.934811 4.532802 4.247682 3.364024 6.189227 5.594089 0.000000 4.235851 1.407407 7.732300 3.872783 4.342310 4.706535 4.950384 2.423955 4.742617 2.823844 4.965553 1.418760 5.709678 2.449715 6.097989 5.662375 0.000000 5.083733 2.384272 8.750626 4.333133 3.895524 4.940680 4.725477 2.808594 4.957209 2.442857 4.765026 2.465865 6.058749 1.411255 5.765429 6.495350 1.417835 0.000000 4.391525 7.876131 6.276586 3.898691 4.341361 4.773961 4.994711 4.736035 2.437982 4.937150 2.822874 5.721804 1.417046 6.070492 2.454300 4.701347 6.716355 6.870701 0.000000 5.209223 8.136327 7.475228 4.350273 3.890732 4.986919 4.754401 4.953616 2.820936 4.740971 2.441434 6.084099 2.455537 5.751434 1.417540 5.659689 6.889080 6.749079 1.413985 0.000000 2.406675 6.970828 1.482132 3.757260 6.345036 4.455984 5.951124 4.826481 4.381801 6.113100 5.772095 4.939194 4.142579 7.264627 6.731515 1.536509 6.317634 7.353869 5.403830 6.573076 0.000000 4.388345 8.647514 1.477696 5.587855 8.041079 5.691515 7.231173 6.683261 6.401563 7.916038 7.678656 6.770474 6.302291 9.063600 8.687681 3.174382 8.094347 9.145073 7.505532 8.607740 2.469136 0.000000 4.846826 9.231268 1.477045 6.122042 8.620481 6.699737 8.172442 7.266334 6.471239 8.522148 7.858839 7.352054 5.858580 9.699740 8.597789 3.766408 8.700033 9.780753 6.822547 8.138134 2.467961 2.446133 0.000000 5.020764 1.463106 7.714893 5.348324 6.585554 6.312315 6.978511 4.280898 6.370175 5.129549 6.976482 2.876708 7.024424 4.899351 8.115035 6.264842 2.451250 3.722674 8.156275 8.650359 6.371214 7.928487 8.447377 0.000000 5.189971 6.322554 8.531075 3.733390 1.103388 3.534050 2.224387 3.420924 3.423063 2.200004 2.198493 4.649464 4.637389 2.804236 2.787019 6.072054 4.947044 4.202955 4.939201 4.191756 7.440320 9.106892 9.690767 7.315730 0.000000 2.757809 5.664216 5.397401 2.189742 3.308520 1.104834 2.216063 2.717617 3.458546 3.269708 3.899876 3.508618 4.597072 4.356790 5.249231 3.144634 4.539490 4.895074 5.789758 6.058700 4.532148 5.460499 6.803463 5.935082 4.213973 0.000000 2.826137 6.957735 4.852470 2.206020 3.312815 1.103996 2.205394 3.450194 2.768242 3.895536 3.298164 4.546707 3.629364 5.233703 4.409868 2.671523 5.733982 6.021952 4.666254 4.986849 4.201849 5.202600 6.201438 7.188379 4.216241 1.789272 0.000000 4.578048 7.401278 7.144151 3.321961 2.202820 2.210191 1.104750 3.905397 3.308984 3.449572 2.741870 5.242444 4.441226 4.570882 3.567229 4.869695 6.031265 5.756447 4.993632 4.628931 6.394251 7.537041 8.435504 8.054550 2.549452 2.955993 2.336525 0.000000 4.549007 6.218024 7.533344 3.322487 2.198492 2.208603 1.104398 3.291150 3.915893 2.734553 3.449497 4.389644 5.273929 3.544051 4.570277 5.153041 4.926176 4.578433 6.067774 5.776075 6.627357 7.723057 8.897899 6.976969 2.542409 2.349065 2.938017 1.786509 0.000000 2.445470 2.812395 5.600608 2.826676 4.618637 3.916573 4.829273 2.156921 3.964262 3.442826 4.793767 1.091909 4.656719 3.939710 6.030953 3.777932 2.210813 3.471230 5.923130 6.514584 4.187852 5.988668 6.528727 2.600888 5.564712 3.717409 4.693774 5.825641 5.089149 0.000000 2.658977 6.910317 4.267325 2.884856 4.636656 4.030479 4.907081 3.971199 2.173215 4.780742 3.447386 4.655674 1.094688 6.004789 3.935827 2.827918 5.904188 6.485719 2.186344 3.449097 3.265725 5.515091 4.847359 6.850162 5.574061 4.798145 3.898723 5.182536 5.902541 4.488223 0.000000 5.846168 4.557618 9.554532 4.642269 2.899239 4.855323 3.975728 3.438655 4.828051 2.179839 4.031639 3.944591 6.043413 1.096221 4.755499 7.104731 3.441461 2.173869 6.544439 5.996723 8.250281 10.024948 10.671494 5.860588 2.632501 5.089533 5.861371 4.768157 3.785939 5.035921 6.780560 0.000000 5.916282 7.905464 8.769354 4.644815 2.879275 4.864010 3.969539 4.821443 3.447699 4.008830 2.175853 6.070594 3.938076 4.752573 1.096559 6.584065 6.569503 6.008674 3.448836 2.186300 7.778900 9.677821 9.673058 8.740330 2.602699 5.863240 5.123135 3.794869 4.749624 6.802969 5.032144 4.634925 0.000000 2.124367 6.799893 2.734145 2.903898 5.200762 2.809126 4.356566 4.100803 3.893836 5.179967 5.014916 4.556452 4.262660 6.402578 6.164843 1.108494 5.916544 6.716767 5.575542 6.398112 2.194023 2.883343 4.180459 6.519727 6.251548 2.690002 2.441586 4.747590 4.884277 4.122117 3.866133 7.290364 7.072828 0.000000 2.145342 7.316900 2.784412 2.696548 4.867209 3.030668 4.353321 4.174631 2.928659 5.123860 4.172195 4.898682 2.815300 6.473675 5.043897 1.106932 6.300171 6.975111 3.998483 4.968007 2.176995 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7.394610 8.366055 2.696404 1.103420 3.404537 7.669396 8.429680 4.591409 4.447065 6.747781 6.846905 5.648036 5.508630 9.374566 9.212764 2.204742 3.417948 9.591316 7.763726 9.347473 3.756324 2.859146 0.000000 4.720478 8.408751 2.174804 6.029585 8.558281 6.256804 7.817116 6.933396 6.969851 8.242397 8.273088 6.791330 6.911166 9.280131 9.345507 3.758731 8.032974 9.191066 8.171035 9.297215 2.830522 1.120271 2.777125 7.536700 9.640916 5.901499 5.929428 8.244993 8.232469 5.899953 6.077515 10.289742 10.342777 3.503493 4.465000 10.130268 8.399519 10.266149 3.702875 2.570359 1.797800 0.000000 5.384525 9.746144 2.121123 6.511021 8.879653 6.490664 7.988357 7.683935 7.227449 8.869134 8.474732 7.841798 7.051388 10.055834 9.413440 4.068835 9.174514 10.195037 8.162732 9.270031 3.414874 1.104703 2.680473 9.026124 9.921413 6.289326 5.872523 8.179564 8.487706 7.083291 6.267693 10.988987 10.394048 3.732088 4.375417 11.201005 8.312831 10.162259 4.217229 3.718460 1.783393 1.801130 0.000000 4.862420 9.304746 2.122879 6.044440 8.443793 6.771821 8.156061 7.209483 6.141737 8.407551 7.517491 7.373259 5.323011 9.600812 8.109651 3.901075 8.717883 9.740164 6.134174 7.499057 2.698215 3.399705 1.104247 8.593803 9.485990 7.040175 6.275306 8.379359 8.978191 6.615999 4.280809 10.541466 9.196089 4.548021 3.851766 10.751478 5.890158 8.225441 2.308090 3.382951 4.233726 3.802238 3.666808 0.000000 5.765905 10.262274 2.119471 6.978758 9.413770 7.392498 8.853108 8.197620 7.299487 9.417180 8.648915 8.347170 6.672955 10.634415 9.344970 4.547942 9.710266 10.767923 7.558666 8.853935 3.414493 2.667603 1.105132 9.477502 10.466804 7.482277 6.776862 9.020033 9.569910 7.541678 5.704436 11.584444 10.403814 4.802222 4.592810 11.786624 7.397798 9.611111 3.571040 3.951580 3.667480 3.092454 2.424200 1.786343 0.000000 5.178319 9.049258 2.181701 6.561484 9.141878 7.255503 8.760466 7.535224 7.030442 8.865693 8.445566 7.410769 6.463679 9.944741 9.244713 4.308491 8.684690 9.867011 7.482199 8.815475 2.827741 2.796916 1.119939 8.118437 10.231684 7.256850 6.890350 9.135721 9.427408 6.484849 5.414750 10.963615 10.327763 4.713978 4.683115 10.820380 7.377401 9.639845 2.855060 2.932419 3.815930 2.662590 3.133746 1.800563 1.797582 0.000000 4.655282 2.133512 7.124663 5.110092 6.567583 5.897664 6.706513 4.211959 6.325209 5.190203 7.020005 2.863264 7.032427 5.136863 8.262212 5.760088 2.778431 4.098078 8.274242 8.825883 5.870579 7.167416 7.943284 1.107893 7.368121 5.367416 6.721806 7.771981 6.651487 2.387850 6.798115 6.138489 8.928435 5.861626 6.724318 4.519868 8.952408 9.843919 6.154040 5.007813 6.850622 6.737619 8.250069 8.217341 8.922171 7.618430 0.000000 6.096748 2.048379 8.616789 6.447584 7.596300 7.388070 8.016336 5.348318 7.448446 6.110259 8.020903 3.951170 8.073755 5.723815 9.126460 7.304644 3.330476 4.432394 9.172882 9.656917 7.313286 8.773589 9.273279 1.100149 8.270079 6.969062 8.271578 9.102197 7.955120 3.694064 7.879177 6.605893 9.716880 7.539470 8.206198 4.484279 9.798160 10.593300 7.407359 6.452381 8.553246 8.285804 9.858702 9.442468 10.296918 8.849900 1.805394 0.000000 4.635862 2.133026 7.200469 5.103902 6.553812 6.280168 7.039663 4.196753 5.968248 5.171840 6.699716 2.854855 6.426783 5.121315 7.755923 5.870643 2.769808 4.085863 7.520654 8.125705 5.822927 7.582683 7.800749 1.107646 7.346362 6.051421 7.074012 8.069476 7.209533 2.387752 6.163615 6.122431 8.461547 6.295460 6.700940 4.508424 8.080069 9.061846 5.772433 5.067721 7.450112 7.211794 8.679827 7.849918 8.865539 7.451693 1.806951 1.805799 0.000000 C21H25NO2 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 0 298.2301999999998 AuxInfo=1/0/N:22,23,24,20,19,15,13,18,14,7,6,21,16,12,17,5,11,10,9,8,4,3,2,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,14.3,15.3,17.3,18.3,19.3,20.3/rA:49OONCCCCC3C3C3C3C3C3C3C3CC3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;;s4;s5s6;s4;s4;s5s8;s5s9;s8;s9;s10;s11;s1;s2s12;s14s17;s13;s15s19;s3s16;s3;s3;s2;s5;s6;s6;s7;s7;s12;s13;s14;s15;s16;s16;s18;s19;s20;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2638752 0.1774298 0.1259976 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= 18915 NPrTT= 95845 LenC2= 16453 LenP2D= 51060. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 3.81D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 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= 277 277 278 279 279 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1018.69386789053 -1018.81451727567 -0.120649385132 -1019.01996455420 -0.205447278535 -1019.01878894126 0.001175612940 -1019.03545104720 -0.016662105937 -1019.03658417825 -0.001133131051 -1019.03664398973 -0.000059811481 -1019.03665912955 -0.000015139817 -1019.03672890359 -0.000069774042 -1019.03672905639 -0.000000152797 -1019.03672942426 -0.000000367871 -1019.03672979808 -0.000000373821 -1019.03672982138 -0.000000023299 -1019.03672982275 -0.000000001369 -1019.03672982291 -0.000000000167 -1019.03672982292 -0.000000000006 -1019.03672982 16 1.013835176609e+03 -6.488104371493e+03 2.397005668891e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=902825962. IVT= 274912 IEndB= 274912 NGot= 939524096 MDV= 49019075 LenX= 49019075 LenY= 48934534 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= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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= 939523312 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=902565401. 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= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 1.77D-14 1.00D-09 XBig12= 4.28D+02 8.61D+00. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 1.77D-14 1.00D-09 XBig12= 1.11D+02 2.02D+00. 147 vectors produced by pass 2 Test12= 1.77D-14 1.00D-09 XBig12= 5.16D-01 5.56D-02. 147 vectors produced by pass 3 Test12= 1.77D-14 1.00D-09 XBig12= 2.25D-04 1.19D-03. 84 vectors produced by pass 4 Test12= 1.77D-14 1.00D-09 XBig12= 3.16D-08 1.28D-05. 6 vectors produced by pass 5 Test12= 1.77D-14 1.00D-09 XBig12= 3.25D-12 1.76D-07. 3 vectors produced by pass 6 Test12= 1.77D-14 1.00D-09 XBig12= 2.18D-15 3.51D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 681 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 235.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 258.417 1.247 267.020 -16.294 2.845 180.740 446.826 14.220 465.626 -45.213 -4.108 315.072 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6491.700S Thu May 4 00:37:23 2017 -18.78187 -18.76262 -13.99201 -9.96622 -9.95348 -9.94231 -9.93822 -9.91920 -9.91277 -9.91184 -9.91183 -9.90622 -9.90427 -9.90371 -9.90079 -9.90046 -9.90005 -9.90005 -9.89992 -9.89935 -9.89882 -9.89846 -9.89346 -9.89262 -0.95687 -0.93456 -0.83634 -0.80649 -0.76640 -0.73809 -0.70534 -0.67478 -0.67180 -0.66809 -0.66700 -0.63874 -0.63734 -0.62555 -0.58619 -0.56856 -0.54421 -0.53730 -0.52833 -0.52428 -0.51560 -0.47738 -0.47061 -0.46239 -0.44153 -0.43151 -0.42530 -0.41425 -0.40926 -0.40582 -0.40400 -0.40225 -0.39735 -0.38975 -0.38788 -0.37653 -0.37569 -0.37086 -0.35842 -0.35459 -0.34813 -0.34512 -0.33793 -0.32689 -0.32484 -0.32202 -0.32150 -0.31528 -0.31170 -0.30534 -0.30226 -0.29890 -0.28865 -0.27751 -0.26699 -0.26012 -0.25562 -0.21738 -0.21704 -0.20993 -0.20577 -0.17788 -0.16202 -0.03698 -0.03248 -0.02015 -0.00952 0.04745 0.05339 0.06996 0.08691 0.09342 0.09533 0.09776 0.10052 0.10636 0.10953 0.10984 0.11715 0.11886 0.12032 0.12522 0.13353 0.13584 0.13747 0.14008 0.14534 0.14959 0.15660 0.16085 0.16343 0.16995 0.17315 0.17440 0.18106 0.18612 0.18842 0.19253 0.19502 0.19873 0.20135 0.20643 0.21215 0.21638 0.22227 0.22325 0.22804 0.23801 0.24060 0.24481 0.24900 0.25546 0.25743 0.26203 0.26670 0.27236 0.27432 0.28613 0.29162 0.29714 0.30330 0.30440 0.31129 0.31441 0.31714 0.32207 0.32735 0.32817 0.33728 0.34238 0.34337 0.34763 0.35581 0.35785 0.36579 0.36755 0.37500 0.38072 0.38134 0.38417 0.38961 0.39582 0.40172 0.40395 0.41360 0.41722 0.41896 0.42491 0.42750 0.43636 0.44022 0.44722 0.45786 0.47143 0.47678 0.47821 0.48291 0.49156 0.49582 0.51295 0.52354 0.52456 0.53071 0.53917 0.55737 0.55925 0.57133 0.59697 0.60009 0.61362 0.62201 0.63074 0.64151 0.64725 0.65283 0.65795 0.67654 0.68751 0.70628 0.70768 0.71488 0.72713 0.74314 0.76264 0.77229 0.80607 0.80873 0.82723 0.83550 0.85171 0.86863 0.89218 0.90010 0.90897 0.92933 0.93126 0.94376 0.94942 0.95840 0.96506 0.98126 0.98647 0.99862 1.01009 1.01863 1.03634 1.04580 1.04932 1.05556 1.06289 1.07516 1.08475 1.09112 1.09841 1.11152 1.11808 1.12040 1.12914 1.14527 1.15145 1.17168 1.17715 1.18757 1.21047 1.22709 1.24026 1.25979 1.27082 1.27289 1.28407 1.28958 1.32543 1.36760 1.37741 1.39132 1.40987 1.48446 1.49615 1.50333 1.63724 1.80710 1.89171 22.28978 22.41313 22.50665 22.52041 22.52762 22.55860 22.58200 22.59010 22.59153 22.59481 22.61697 22.64911 22.66302 22.68393 22.70806 22.71651 22.71776 22.75088 22.77324 22.81872 22.83762 31.51630 41.57326 41.62622 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 O O N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.319217 -0.267811 -0.090856 -0.015832 -0.575722 -0.480556 -0.439071 0.330234 0.277689 0.380746 0.391499 -0.599629 -0.387958 -0.458855 -0.474620 -0.276012 0.329181 -0.370185 -0.256926 -0.235494 -0.390283 -0.614251 -0.614496 -0.535995 0.241141 0.237655 0.237681 0.227164 0.232122 0.293374 0.249737 0.241363 0.241524 0.205823 0.219956 0.246550 0.223766 0.223580 0.217062 0.195061 0.221766 0.190001 0.225822 0.228110 0.221855 0.188915 0.219795 0.241047 0.223554 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O N C C C C C C C C C C C C C C C C C C C C C -0.319217 -0.267811 -0.090856 -0.015832 -0.334581 -0.005219 0.020214 0.330234 0.277689 0.380746 0.391499 -0.306256 -0.138221 -0.217492 -0.233096 0.149766 0.329181 -0.123634 -0.033160 -0.011914 0.021839 0.023338 0.024383 0.148401 0.00000 9.40822082e-01 7.23520646e-02 3.45580309e-01 2.58417168e+02 1.24748229e+00 2.67019562e+02 -1.62938618e+01 2.84531776e+00 1.80740382e+02 -6.6656 0.0001 0.0004 0.0005 4.2954 10.8240 23.5311 28.0283 42.4695 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.1243 27.3584 42.4650 52.4577 78.0561 87.2158 121.3738 132.4328 137.3254 155.8416 160.2280 197.0438 199.0690 212.8237 214.9062 222.0615 239.2631 251.7998 281.0670 311.9123 330.5720 345.4323 372.1992 389.3855 406.9414 414.6444 423.8026 447.7767 459.0559 470.8578 490.8329 534.0859 553.4680 559.8382 596.0768 631.0400 633.2237 658.4450 686.9300 744.4291 761.6849 770.1292 778.8485 800.9046 808.1256 824.9251 830.0064 853.1866 864.0096 876.4649 888.1247 890.9289 911.6407 945.8618 948.4217 958.3341 983.6080 993.7025 1007.0835 1021.3964 1027.4419 1029.3662 1034.0716 1035.3408 1048.2464 1064.1752 1089.4734 1093.6897 1105.2126 1113.8516 1127.1191 1135.3339 1139.3208 1151.7698 1156.8191 1164.5390 1170.4635 1181.2382 1188.8601 1195.2831 1200.4544 1226.9913 1243.2676 1246.8787 1264.7373 1266.7511 1274.4706 1288.3867 1301.4410 1302.7878 1320.8419 1330.2651 1385.4931 1390.9239 1392.3226 1418.8323 1422.0079 1440.7450 1441.7606 1446.7105 1458.6405 1460.4881 1461.6881 1464.4719 1466.9483 1470.6851 1474.0042 1475.6436 1476.3769 1485.4493 1487.4071 1493.7720 1590.9389 1598.4228 1614.2482 1622.5788 2849.9218 2859.5462 2883.5398 2956.6973 2966.7700 2999.5925 3013.6592 3019.0685 3022.2448 3027.9771 3042.5098 3046.5250 3051.2625 3057.1325 3078.2386 3080.6734 3085.9785 3118.7233 3121.1312 3127.4468 3130.5124 3147.3665 3162.0132 3166.7160 3181.0580 2.6719 4.0337 4.0733 4.3243 3.6372 2.6092 3.0182 3.8563 3.5666 3.0729 2.8935 2.2415 2.7334 1.4944 1.8406 1.1098 5.4938 1.4275 2.4454 3.5297 4.3118 3.2794 3.1586 4.2794 4.2407 3.6338 2.4888 3.7276 3.8145 3.7169 4.7551 4.2193 4.6156 3.9455 6.2888 4.0871 5.3289 4.5938 6.1068 4.4495 1.2947 2.5153 3.0863 2.7737 1.5118 2.4363 1.6454 4.3448 2.2286 1.7718 1.9279 1.7377 2.3476 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