Gaussian 09 GINC-KIMIK2123 CBGUSER 000029177 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 328.2362999999998 0 1 AuxInfo=1/0/N:25,26,16,23,24,10,20,8,12,18,15,19,22,14,17,6,9,11,13,7,21,4,5,1,3,2/E:(1,2)(4,5)/CRV:10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1,25.1/rA:54O1OO1NNC3C3CC3CC3CC3C3C3CC3C3CCC3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4s6;s6;s6;s8;s4s9;s10;s1s7s12;s9;s11;s4;s14;s15s17;s5;s19;s2s3s17;s2s20;s5;s5;s23;s24;s8;s8;s10;s10;s12;s12;s14;s15;s16;s16;s16;s18;s19;s19;s20;s20;s22;s22;s23;s23;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14784.inp" -scrdir="/scratch/" chk=000029177.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 000029177 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 1 2 2 3 4 4 4 5 5 5 6 6 6 7 8 8 8 9 9 10 10 10 11 12 12 12 14 14 15 15 16 16 16 17 17 18 19 19 19 20 20 20 22 22 23 23 23 24 24 24 25 25 25 26 26 26 13 21 22 21 7 11 16 19 23 24 7 8 9 13 10 27 28 11 14 12 29 30 15 13 31 32 17 33 18 34 35 36 37 18 21 38 20 39 40 22 41 42 43 44 25 45 46 26 47 48 49 50 51 52 53 54 1.2284 1.3681 1.4317 1.2379 1.3681 1.3778 1.4488 1.4579 1.4641 1.464 1.3817 1.4902 1.4233 1.4442 1.5376 1.0956 1.0964 1.3979 1.4097 1.5363 1.0982 1.0957 1.3998 1.5279 1.096 1.0954 1.3994 1.0864 1.3974 1.0841 1.0898 1.0932 1.0933 1.3931 1.4547 1.088 1.5253 1.0944 1.0981 1.5227 1.0935 1.0986 1.0964 1.0951 1.5193 1.0973 1.0932 1.5192 1.0973 1.0949 1.096 1.0942 1.0956 1.0961 1.0944 1.0956 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 21 7 7 11 19 19 23 7 7 8 4 4 6 6 6 6 10 10 27 6 6 11 8 8 8 12 12 29 4 4 9 10 10 10 13 13 31 1 1 7 9 9 17 11 11 18 4 4 4 35 35 36 14 14 18 15 15 17 5 5 5 20 20 39 19 19 19 22 22 41 2 2 3 2 2 2 20 20 43 5 5 5 25 25 45 5 5 5 26 26 47 23 23 23 49 49 50 24 24 24 52 52 53 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 22 11 16 16 23 24 24 8 9 9 6 13 13 10 27 28 27 28 28 11 14 14 12 29 30 29 30 30 9 15 15 13 31 32 31 32 32 7 12 12 17 33 33 18 34 34 35 36 37 36 37 37 18 21 21 17 38 38 20 39 40 39 40 40 22 41 42 41 42 42 3 17 17 20 43 44 43 44 44 25 45 46 45 46 46 26 47 48 47 48 48 49 50 51 50 51 51 52 53 54 53 54 54 116.8498 110.0961 125.6066 124.297 110.6221 110.6283 110.2789 122.2063 107.7498 130.0434 107.8948 127.1999 124.9043 110.1751 110.6621 109.0811 109.5083 109.7251 107.6461 106.882 134.4445 118.6735 112.2814 109.0018 109.6843 108.7781 109.8834 107.0647 107.3754 130.0107 122.6139 112.6385 110.2458 109.3056 107.8604 108.4007 108.2765 124.0568 121.2526 114.6158 119.2885 119.053 121.6541 117.6289 122.5581 119.813 111.4368 108.2364 108.2495 109.0649 109.0183 110.8401 120.7686 119.5387 119.6927 121.0267 118.4295 120.5435 110.3118 112.1692 111.3074 106.8835 109.1829 106.8089 111.5208 113.4371 106.8662 111.2405 108.0987 105.2427 124.0175 111.554 124.4285 108.8683 108.542 109.9699 108.889 112.1496 108.3505 111.1845 111.9549 111.5425 109.7753 104.5798 107.4885 111.1864 111.9485 110.5815 109.5798 105.6478 107.6465 109.5659 112.5214 111.7619 106.4447 107.2707 109.0075 109.4649 112.6024 111.878 106.3278 107.1771 109.1011 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 22 22 21 21 21 11 11 16 16 7 7 16 16 7 7 7 11 11 11 23 23 23 24 24 24 19 19 19 24 24 24 19 19 19 23 23 23 8 8 9 9 7 7 7 9 9 9 7 7 8 8 4 4 6 6 6 6 6 27 27 27 28 28 28 6 6 14 14 6 6 11 11 8 8 8 29 29 29 30 30 30 4 4 9 9 10 10 31 31 32 32 9 9 33 33 11 11 34 34 14 14 21 21 14 14 18 18 5 5 5 39 39 39 40 40 40 19 19 19 41 41 41 42 42 42 5 5 5 45 45 45 46 46 46 5 5 5 47 47 47 48 48 48 2 2 2 2 2 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 21 21 22 22 22 7 7 7 7 11 11 11 11 16 16 16 16 16 16 19 19 19 19 19 19 23 23 23 23 23 23 24 24 24 24 24 24 7 7 7 7 8 8 8 8 8 8 9 9 9 9 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 14 14 14 14 12 12 12 12 12 12 12 12 12 15 15 15 15 13 13 13 13 13 13 17 17 17 17 18 18 18 18 18 18 18 18 21 21 21 21 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 3 17 20 43 44 6 13 6 13 9 15 9 15 35 36 37 35 36 37 20 39 40 20 39 40 25 45 46 25 45 46 26 47 48 26 47 48 4 13 4 13 10 27 28 10 27 28 11 14 11 14 1 12 1 12 12 29 30 12 29 30 12 29 30 4 15 4 15 17 33 17 33 13 31 32 13 31 32 13 31 32 18 34 18 34 1 7 1 7 1 7 18 21 18 21 17 38 17 38 15 38 15 38 2 3 2 3 22 41 42 22 41 42 22 41 42 2 43 44 2 43 44 2 43 44 49 50 51 49 50 51 49 50 51 52 53 54 52 53 54 52 53 54 -0.0012 -179.9371 -179.9958 -61.6052 56.7666 0.434 -179.9104 -179.3807 0.2748 -0.2451 179.771 179.5726 -0.4113 179.6658 -60.4109 59.7916 -0.1236 119.7997 -119.9978 -59.995 -179.0223 61.3673 177.5017 58.4745 -61.136 177.2935 -59.5138 60.9824 -59.9995 63.1932 -176.3106 -57.2986 65.6369 -174.3343 179.998 -57.0665 62.9624 179.7885 0.1231 -0.4453 179.8892 -22.9229 -144.1744 97.5796 157.368 36.1165 -82.1295 0.2959 -179.7181 -179.9625 0.0235 -0.4753 176.4074 179.1251 -3.9923 49.205 -71.3942 171.6811 171.1425 50.5432 -66.3814 -70.9093 168.4914 51.5668 -0.0347 179.9506 179.9767 -0.0379 -179.9502 -0.7055 0.0345 179.2792 -54.6269 65.9042 -175.1898 66.1014 -173.3674 -54.4614 -176.9902 -56.4591 62.4469 179.9968 -0.0838 0.0151 179.9345 -152.1214 30.8995 85.9876 -90.9915 -31.0407 151.9803 -0.0097 -179.9963 -179.234 0.7793 0.0111 179.7941 -179.9106 -0.1277 -0.0137 -179.792 179.973 0.1946 29.9276 -150.008 -150.0593 30.0052 -59.1087 67.4322 -177.0456 63.088 -170.371 -54.8488 178.2744 -55.1846 60.3376 -60.6385 -178.8107 61.2856 171.6286 53.4564 -66.4473 56.5547 -61.6175 178.4788 -167.0699 74.726 -48.31 68.4969 -49.7073 -172.7433 -46.5582 -164.7624 72.2016 -165.9111 76.047 -47.2611 69.8021 -48.2398 -171.5479 -45.9044 -163.9463 72.7456 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 312 324 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 54 54 54 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= 22578 NPrTT= 114156 LenC2= 18349 LenP2D= 55438. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 4.09D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 312 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00207 0.00226 0.00390 0.00526 0.00552 0.00578 0.00649 0.00693 0.00802 0.00987 0.01060 0.01269 0.01430 0.01475 0.01638 0.01848 0.01907 0.01947 0.02009 0.02046 0.02051 0.02089 0.02110 0.02139 0.02166 0.02441 0.02514 0.02659 0.03231 0.03725 0.03844 0.04262 0.04300 0.04361 0.04738 0.04924 0.04989 0.05446 0.05552 0.05567 0.05582 0.05599 0.05617 0.05661 0.05706 0.05722 0.05803 0.06001 0.06480 0.07500 0.07628 0.08031 0.08129 0.08382 0.09102 0.09344 0.09540 0.09602 0.09722 0.10626 0.11291 0.12125 0.12251 0.12933 0.12959 0.13031 0.13392 0.15471 0.15630 0.15976 0.15995 0.16000 0.16001 0.16002 0.16005 0.16022 0.16047 0.16122 0.16237 0.18661 0.19055 0.19965 0.20705 0.21495 0.21999 0.22334 0.22592 0.23097 0.23563 0.24473 0.24822 0.24867 0.24967 0.24994 0.25003 0.25043 0.25133 0.25522 0.25987 0.27706 0.27979 0.28195 0.29187 0.30137 0.30436 0.30663 0.31201 0.32866 0.33491 0.33879 0.33891 0.33936 0.33993 0.34070 0.34094 0.34121 0.34124 0.34138 0.34153 0.34162 0.34175 0.34197 0.34199 0.34237 0.34303 0.34326 0.34355 0.34429 0.34447 0.34504 0.34585 0.34632 0.34841 0.35048 0.35296 0.35498 0.36614 0.36821 0.37544 0.37759 0.38270 0.38833 0.39373 0.39839 0.40616 0.41625 0.43552 0.45045 0.45736 0.46040 0.46786 0.49106 0.49567 0.51231 0.87310 0.88950 RFO step: Lambda=-1.30623823D-07. 1 2 3 0.00166056 0.00000266 0.00000000 0.00000116 0.00000016 0.00000016 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 2.40655 2.64290 2.82674 2.37794 2.67814 2.62990 2.77991 2.80882 2.81162 2.81295 2.66443 2.84781 2.71755 2.76531 2.93053 2.09108 2.09918 2.73923 2.67738 2.92699 2.09265 2.09001 2.68058 2.90382 2.09927 2.08684 2.66430 2.06664 2.64640 2.06772 2.08087 2.08211 2.08234 2.71321 2.81385 2.06887 2.92268 2.08639 2.11287 2.88564 2.09378 2.09300 2.08783 2.08619 2.91200 2.11726 2.09082 2.91180 2.11655 2.08829 2.09040 2.08807 2.08625 2.09039 2.08840 2.08646 2.02239 1.88579 2.19596 2.20143 1.96215 1.97340 1.97630 2.13841 1.86590 2.27887 1.91323 2.20216 2.16762 1.92030 1.93179 1.91917 1.92675 1.91093 1.85384 1.86819 2.32488 2.09007 1.94988 1.90401 1.92038 1.90428 1.91264 1.87086 1.89166 2.27532 2.11620 1.98519 1.91325 1.94801 1.87076 1.87832 1.86274 2.16513 2.12365 1.99399 2.07525 2.12006 2.08787 2.05662 2.12860 2.09796 1.90136 1.93150 1.93151 1.91046 1.91019 1.87863 2.10393 2.13192 2.04733 2.12429 2.10735 2.05154 1.96279 1.89589 1.94640 1.88484 1.90756 1.86258 1.96420 1.91974 1.91134 1.88186 1.91599 1.86809 2.13979 1.96141 2.18198 1.86501 1.88905 1.89421 1.96780 1.93577 1.90963 1.97616 1.94235 1.87862 1.91610 1.89173 1.85371 1.96771 1.94176 1.88211 1.91724 1.89458 1.85609 1.92747 1.95484 1.92272 1.87692 1.89802 1.88210 1.92872 1.95392 1.92142 1.88126 1.89758 1.87918 0.02093 -3.11988 3.09963 -1.05980 1.01110 0.00193 -3.12004 -3.14004 0.02118 0.00001 -3.13976 -3.14121 0.00220 -3.13466 -1.03343 1.04762 0.00650 2.10773 -2.09441 -1.45121 2.74670 0.69879 2.56724 0.48197 -1.56595 2.70812 -1.40685 0.61760 -1.31183 0.85639 2.88084 -1.32050 0.84238 2.87143 2.70516 -1.41514 0.61391 3.13420 -0.02654 -0.00307 3.11937 -0.39320 -2.52739 1.71294 2.74294 0.60875 -1.43410 0.00300 3.13374 -3.13380 -0.00305 -0.03063 3.08051 3.13331 -0.03874 0.86160 -1.24524 2.99016 2.99877 0.89193 -1.15585 -1.24950 2.92685 0.87907 -0.00188 3.13809 -3.13436 0.00561 -3.13292 0.01367 -0.00327 -3.13988 -0.96498 1.12886 -3.09434 1.14170 -3.04765 -0.98766 -3.09800 -1.00416 1.05583 3.13661 -0.00358 -0.00296 3.14004 -2.63929 0.53194 1.52619 -1.58576 -0.47181 2.69942 -0.00145 3.13710 3.13525 -0.00939 -0.00187 -3.14123 3.13835 -0.00102 0.00416 -3.13959 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0.00002 -0.00003 0.00001 -0.00014 -0.00009 0.00009 0.00016 0.00005 -0.00008 -0.00011 -0.00014 0.00014 -0.00008 0.00018 0.00002 0.00044 0.00010 -0.00032 0.00013 -0.00040 0.00001 -0.00002 -0.00005 -0.00008 0.00006 0.00006 0.00003 -0.00016 0.00041 -0.00017 -0.00006 -0.00012 0.00010 0.00070 0.00101 -0.00247 -0.00241 -0.00250 -0.00014 -0.00007 -0.00013 -0.00006 0.00014 0.00009 0.00013 0.00008 0.00118 0.00119 0.00121 0.00119 0.00120 0.00122 0.00001 -0.00010 -0.00008 0.00029 0.00018 0.00020 -0.00036 -0.00066 -0.00062 -0.00028 -0.00058 -0.00054 0.00088 0.00145 0.00133 0.00100 0.00157 0.00144 0.00007 0.00000 0.00008 0.00001 -0.00038 -0.00037 -0.00039 -0.00040 -0.00038 -0.00040 0.00001 0.00006 0.00002 0.00008 -0.00018 0.00048 -0.00010 0.00056 0.00022 0.00022 0.00019 0.00021 0.00020 0.00017 0.00023 0.00023 0.00019 -0.00009 -0.00005 -0.00014 -0.00010 0.00009 0.00004 0.00015 0.00010 0.00031 0.00032 0.00034 0.00032 0.00033 0.00035 0.00032 0.00033 0.00035 0.00000 0.00020 -0.00006 0.00015 -0.00004 -0.00068 -0.00013 -0.00077 -0.00003 -0.00068 -0.00006 -0.00030 -0.00001 -0.00024 0.00015 0.00013 -0.00005 -0.00006 -0.00010 -0.00008 0.00013 0.00014 0.00084 0.00115 0.00061 0.00093 -0.00121 -0.00131 -0.00114 -0.00104 -0.00115 -0.00098 -0.00110 -0.00120 -0.00103 0.00014 0.00025 0.00019 0.00038 0.00049 0.00043 0.00023 0.00034 0.00028 0.00039 0.00036 0.00040 0.00071 0.00068 0.00072 0.00062 0.00059 0.00063 0.00263 0.00254 0.00227 0.00209 0.00200 0.00173 0.00223 0.00214 0.00187 2.40651 2.64284 2.82689 2.37794 2.67812 2.62996 2.77990 2.80887 2.81163 2.81291 2.66445 2.84780 2.71756 2.76538 2.93052 2.09108 2.09919 2.73923 2.67739 2.92698 2.09265 2.09002 2.68056 2.90391 2.09925 2.08686 2.66430 2.06664 2.64643 2.06772 2.08090 2.08209 2.08236 2.71315 2.81393 2.06888 2.92275 2.08638 2.11286 2.88564 2.09379 2.09297 2.08784 2.08620 2.91198 2.11726 2.09083 2.91181 2.11666 2.08830 2.09041 2.08808 2.08627 2.09039 2.08835 2.08654 2.02244 1.88579 2.19596 2.20143 1.96210 1.97373 1.97593 2.13839 1.86587 2.27891 1.91325 2.20215 2.16761 1.92026 1.93180 1.91917 1.92675 1.91094 1.85385 1.86822 2.32487 2.09005 1.94990 1.90401 1.92039 1.90427 1.91260 1.87088 1.89164 2.27533 2.11621 1.98530 1.91332 1.94800 1.87068 1.87824 1.86273 2.16515 2.12362 1.99402 2.07525 2.12002 2.08791 2.05662 2.12861 2.09796 1.90134 1.93145 1.93155 1.91051 1.91016 1.87865 2.10394 2.13191 2.04733 2.12428 2.10729 2.05162 1.96272 1.89604 1.94636 1.88489 1.90756 1.86252 1.96400 1.91959 1.91155 1.88195 1.91593 1.86820 2.13981 1.96138 2.18200 1.86487 1.88897 1.89430 1.96796 1.93582 1.90955 1.97605 1.94221 1.87876 1.91602 1.89191 1.85373 1.96815 1.94186 1.88179 1.91736 1.89419 1.85610 1.92745 1.95479 1.92264 1.87698 1.89808 1.88213 1.92856 1.95433 1.92125 1.88120 1.89747 1.87928 0.02163 -3.11887 3.09716 -1.06221 1.00860 0.00178 -3.12011 -3.14017 0.02112 0.00015 -3.13966 -3.14108 0.00229 -3.13348 -1.03224 1.04883 0.00769 2.10893 -2.09319 -1.45121 2.74660 0.69871 2.56752 0.48215 -1.56575 2.70776 -1.40751 0.61698 -1.31211 0.85581 2.88030 -1.31961 0.84383 2.87276 2.70616 -1.41358 0.61535 3.13427 -0.02654 -0.00299 3.11938 -0.39359 -2.52776 1.71255 2.74254 0.60837 -1.43451 0.00300 3.13380 -3.13377 -0.00298 -0.03081 3.08099 3.13321 -0.03817 0.86182 -1.24502 2.99035 2.99897 0.89213 -1.15568 -1.24927 2.92708 0.87927 -0.00197 3.13804 -3.13450 0.00551 -3.13283 0.01370 -0.00312 -3.13978 -0.96467 1.12918 -3.09400 1.14201 -3.04732 -0.98731 -3.09768 -1.00383 1.05618 3.13661 -0.00338 -0.00301 3.14018 -2.63933 0.53127 1.52606 -1.58653 -0.47185 2.69875 -0.00150 3.13680 3.13525 -0.00964 -0.00172 -3.14110 3.13830 -0.00108 0.00406 -3.13967 -3.13440 0.00505 -0.01381 3.12891 3.12460 -0.01587 -1.11405 0.98444 3.03300 0.97781 3.07630 -1.15833 2.99766 -1.18703 0.86152 -1.16937 3.04067 0.89221 2.99374 0.92060 -1.22787 0.96430 -1.10885 3.02587 -3.11078 1.08092 -1.01381 0.99027 -1.10121 3.08725 -1.02755 -3.11903 1.06943 -3.13536 1.05055 -1.03933 0.97093 -1.12634 3.06696 -1.05172 3.13419 1.04430 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000062 0.000013 0.007691 0.001662 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.250646e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 1 2 2 3 4 4 4 5 5 5 6 6 6 7 8 8 8 9 9 10 10 10 11 12 12 12 14 14 15 15 16 16 16 17 17 18 19 19 19 20 20 20 22 22 23 23 23 24 24 24 25 25 25 26 26 26 13 21 22 21 7 11 16 19 23 24 7 8 9 13 10 27 28 11 14 12 29 30 15 13 31 32 17 33 18 34 35 36 37 18 21 38 20 39 40 22 41 42 43 44 25 45 46 26 47 48 49 50 51 52 53 54 1.2735 1.3986 1.4958 1.2583 1.4172 1.3917 1.4711 1.4864 1.4878 1.4886 1.41 1.507 1.4381 1.4633 1.5508 1.1066 1.1108 1.4495 1.4168 1.5489 1.1074 1.106 1.4185 1.5366 1.1109 1.1043 1.4099 1.0936 1.4004 1.0942 1.1011 1.1018 1.1019 1.4358 1.489 1.0948 1.5466 1.1041 1.1181 1.527 1.108 1.1076 1.1048 1.104 1.541 1.1204 1.1064 1.5409 1.12 1.1051 1.1062 1.105 1.104 1.1062 1.1051 1.1041 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 21 7 7 11 19 19 23 7 7 8 4 4 6 6 6 6 10 10 27 6 6 11 8 8 8 12 12 29 4 4 9 10 10 10 13 13 31 1 1 7 9 9 17 11 11 18 4 4 4 35 35 36 14 14 18 15 15 17 5 5 5 20 20 39 19 19 19 22 22 41 2 2 3 2 2 2 20 20 43 5 5 5 25 25 45 5 5 5 26 26 47 23 23 23 49 49 50 24 24 24 52 52 53 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 22 11 16 16 23 24 24 8 9 9 6 13 13 10 27 28 27 28 28 11 14 14 12 29 30 29 30 30 9 15 15 13 31 32 31 32 32 7 12 12 17 33 33 18 34 34 35 36 37 36 37 37 18 21 21 17 38 38 20 39 40 39 40 40 22 41 42 41 42 42 3 17 17 20 43 44 43 44 44 25 45 46 45 46 46 26 47 48 47 48 48 49 50 51 50 51 51 52 53 54 53 54 54 115.8747 108.0481 125.8194 126.1326 112.4231 113.0676 113.2339 122.5217 106.9079 130.5698 109.62 126.1745 124.1953 110.0249 110.6835 109.9601 110.3945 109.4882 106.2175 107.0393 133.206 119.752 111.7201 109.0915 110.0299 109.1071 109.5862 107.1923 108.3844 130.3662 121.2494 113.7429 109.6212 111.613 107.1867 107.6199 106.7273 124.0528 121.6763 114.2473 118.9031 121.4704 119.6259 117.8358 121.9596 120.2045 108.9401 110.667 110.6676 109.461 109.4459 107.6374 120.5462 122.1502 117.3033 121.7126 120.7424 117.5449 112.4598 108.6267 111.5205 107.9935 109.2951 106.718 112.5402 109.993 109.5118 107.8224 109.7783 107.0339 122.6008 112.3807 125.0185 106.8573 108.2348 108.5302 112.7468 110.9114 109.4135 113.2257 111.2882 107.6371 109.7842 108.3882 106.2096 112.7415 111.2548 107.8371 109.8495 108.5517 106.3458 110.4358 112.0041 110.1636 107.5396 108.7486 107.8363 110.5075 111.9511 110.0892 107.7885 108.7236 107.6693 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 22 22 21 21 21 11 11 16 16 7 7 16 16 7 7 7 11 11 11 23 23 23 24 24 24 19 19 19 24 24 24 19 19 19 23 23 23 8 8 9 9 7 7 7 9 9 9 7 7 8 8 4 4 6 6 6 6 6 27 27 27 28 28 28 6 6 14 14 6 6 11 11 8 8 8 29 29 29 30 30 30 4 4 9 9 10 10 31 31 32 32 9 9 33 33 11 11 34 34 14 14 21 21 14 14 18 18 5 5 5 39 39 39 40 40 40 19 19 19 41 41 41 42 42 42 5 5 5 45 45 45 46 46 46 5 5 5 47 47 47 48 48 2 2 2 2 2 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 21 21 22 22 22 7 7 7 7 11 11 11 11 16 16 16 16 16 16 19 19 19 19 19 19 23 23 23 23 23 23 24 24 24 24 24 24 7 7 7 7 8 8 8 8 8 8 9 9 9 9 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 14 14 14 14 12 12 12 12 12 12 12 12 12 15 15 15 15 13 13 13 13 13 13 17 17 17 17 18 18 18 18 18 18 18 18 21 21 21 21 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 3 17 20 43 44 6 13 6 13 9 15 9 15 35 36 37 35 36 37 20 39 40 20 39 40 25 45 46 25 45 46 26 47 48 26 47 48 4 13 4 13 10 27 28 10 27 28 11 14 11 14 1 12 1 12 12 29 30 12 29 30 12 29 30 4 15 4 15 17 33 17 33 13 31 32 13 31 32 13 31 32 18 34 18 34 1 7 1 7 1 7 18 21 18 21 17 38 17 38 15 38 15 38 2 3 2 3 22 41 42 22 41 42 22 41 42 2 43 44 2 43 44 2 43 44 49 50 51 49 50 51 49 50 51 52 53 54 52 53 54 52 53 1.1989 -178.7562 177.5955 -60.7221 57.932 0.1103 -178.7653 -179.9108 1.2136 0.0006 -179.8949 -179.9782 0.1263 -179.6028 -59.2114 60.024 0.3723 120.7637 -120.0009 -83.1484 157.3745 40.0377 147.0919 27.6147 -89.7221 155.1637 -80.6066 35.3858 -75.1621 49.0676 165.06 -75.659 48.2647 164.521 154.9945 -81.0818 35.1746 179.5765 -1.5208 -0.1758 178.7269 -22.529 -144.809 98.1441 157.159 34.8789 -82.168 0.1718 179.5501 -179.5532 -0.1749 -1.7552 176.5001 179.5252 -2.2194 49.3658 -71.3471 171.3238 171.8167 51.1039 -66.2252 -71.591 167.6962 50.3671 -0.1075 179.7994 -179.5856 0.3213 -179.5029 0.783 -0.1875 -179.9016 -55.2893 64.6789 -177.2926 65.4145 -174.6174 -56.5889 -177.5023 -57.5341 60.4944 179.7145 -0.2051 -0.1696 179.9109 -151.2204 30.4781 87.4444 -90.8571 -27.0329 154.6656 -0.0828 179.7424 179.6367 -0.5381 -0.107 -179.9794 179.814 -0.0583 0.2383 -179.8854 -179.5951 0.2811 -0.839 179.2071 178.9916 -0.9623 -63.7611 56.4797 173.8436 56.084 176.3248 -66.3113 171.8161 -67.943 49.4208 -67.0078 174.2036 51.1087 171.5071 52.7185 -70.3764 55.2371 -63.5515 173.3536 -178.257 61.9117 -58.1098 56.6977 -63.1335 176.8449 -58.9097 -178.741 61.2375 -179.7935 60.0463 -59.6795 55.5107 -64.6495 175.6247 -60.3868 179.453 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 328.2362999999998 AuxInfo=1/0/N:25,26,16,23,24,10,20,8,12,18,15,19,22,14,17,6,9,11,13,7,21,4,5,1,3,2/E:(1,2)(4,5)/CRV:10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1,25.1/rA:54O1OO1NNC3C3CC3CC3CC3C3C3CC3C3CCC3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4s6;s6;s6;s8;s4s9;s10;s1s7s12;s9;s11;s4;s14;s15s17;s5;s19;s2s3s17;s2s20;s5;s5;s23;s24;s8;s8;s10;s10;s12;s12;s14;s15;s16;s16;s16;s18;s19;s19;s20;s20;s22;s22;s23;s23;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3464473 0.0960166 0.0791086 -10.01483 -9.98534 -9.94397 -9.93862 -9.93513 -9.92974 -9.91383 -9.91336 -9.91270 -9.91239 -9.91022 -9.90976 -9.90924 -9.90836 -9.90757 -9.90646 -9.90360 -9.90084 -9.89360 -9.87933 -9.87666 -1.01721 -0.97010 -0.93288 -0.93240 -0.85167 -0.79533 -0.77514 -0.73384 -0.72389 -0.70340 -0.69378 -0.68273 -0.66594 -0.66270 -0.64137 -0.61776 -0.59301 -0.58021 -0.56268 -0.55809 -0.54422 -0.52769 -0.51204 -0.49396 -0.48889 -0.47768 -0.46465 -0.44621 -0.44356 -0.42873 -0.42837 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28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 1 1.6197 -2.6655 -1.7220 3.5628 -159.7935 -148.9436 -155.7464 -15.0057 -6.2700 -2.9938 -4.9657 5.8843 -0.9186 -15.0057 -6.2700 -2.9938 189.4413 9.5869 -6.2826 -84.4814 49.4677 -21.0968 -25.5313 1.8633 -11.2847 -24.0812 -14450.9696 -3570.1806 -644.5516 -284.0531 -114.6225 -16.6265 -26.2758 -20.3575 6.1220 -2719.0352 -2326.3899 -721.7026 -19.7864 -45.6804 39.4609 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 328.2362999999998 AuxInfo=1/0/N:25,26,16,23,24,10,20,8,12,18,15,19,22,14,17,6,9,11,13,7,21,4,5,1,3,2/E:(1,2)(4,5)/CRV:10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1,25.1/rA:54O1OO1NNC3C3CC3CC3CC3C3C3CC3C3CCC3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4s6;s6;s6;s8;s4s9;s10;s1s7s12;s9;s11;s4;s14;s15s17;s5;s19;s2s3s17;s2s20;s5;s5;s23;s24;s8;s8;s10;s10;s12;s12;s14;s15;s16;s16;s16;s18;s19;s19;s20;s20;s22;s22;s23;s23;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3668070 0.0825670 0.0736850 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= 304 304 305 305 305 MxSgAt= 54 MxSgA2= 54. 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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= 22578 NPrTT= 114156 LenC2= 17891 LenP2D= 53818. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 4.52D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 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= 302 302 302 302 302 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1150.15311045734 -1150.17274072397 -0.019630266635 -1150.50851531228 -0.335774588312 -1150.41361614425 0.094899168032 -1150.66541978255 -0.251803638296 -1150.68839990920 -0.022980126651 -1150.69121251292 -0.002812603728 -1150.69183461875 -0.000622105828 -1150.69186182424 -0.000027205489 -1150.69186662040 -0.000004796159 -1150.69171540329 0.000151217112 -1150.69171528508 0.000000118213 -1150.69171586907 -0.000000583993 -1150.69171607621 -0.000000207145 -1150.69171611384 -0.000000037629 -1150.69171611566 -0.000000001819 -1150.69171611583 -0.000000000164 -1150.69171611593 -0.000000000101 -1150.69171611585 0.000000000076 -1150.69171612 19 1.146877059202e+03 -7.336450148463e+03 2.711346634286e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1270578739. IVT= 322650 IEndB= 322650 NGot= 4160749568 MDV= 2906098178 LenX= 2906098178 LenY= 2905997881 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= 50086 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.37236183e-01 -1.04870182e+00 -6.77502292e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.060486127 0.018217456 0.007185816 -0.011741093 -0.017036597 -0.009887207 0.016781298 0.023574377 0.010661972 -0.012691158 0.038385738 0.005882981 -0.000017185 -0.001229823 0.003143161 0.019637557 -0.019954279 -0.002877902 0.002293980 -0.011967890 0.000436699 -0.000490239 -0.001433014 0.002643022 0.025627340 -0.014596441 -0.003042175 0.001856144 -0.001018999 -0.001552860 -0.019615900 0.015709946 0.003023061 0.006082015 -0.000907496 0.007927025 0.038388150 -0.022092955 -0.009809588 -0.004121930 -0.011822540 -0.001850103 0.003671854 0.008357237 0.000919600 -0.006971192 -0.002501746 -0.000175682 0.004192094 -0.024315088 -0.006080756 -0.021357320 0.021613615 0.005844021 0.001381829 0.011552376 -0.006917414 -0.015506700 0.000311801 -0.009190207 -0.006817481 -0.002022316 0.002077847 0.029521737 0.008011375 -0.006696444 0.005530222 0.010029105 0.016100185 -0.013972122 0.003359183 0.013366040 0.011724681 -0.003678159 0.005913618 -0.009168389 -0.010620163 0.001176675 0.007358783 -0.001669297 0.001332090 0.003419166 -0.003535015 -0.008117208 0.000053017 0.000013692 0.006100088 0.001062339 -0.006686476 -0.001523450 -0.001118744 -0.001322862 -0.008257897 -0.006864849 -0.001745201 -0.000578971 0.006590290 -0.000818403 -0.001563213 -0.004502645 0.004692542 0.000561961 0.004238816 0.005946276 0.000620273 -0.009467578 0.001175485 -0.000600385 -0.009234466 0.000770669 0.001742112 0.004953622 0.002804954 0.000996415 -0.003901109 -0.000980408 0.004789482 0.005218637 -0.010623858 -0.010323271 0.006031925 0.002343382 0.002459435 -0.002979924 0.002043018 -0.006179211 0.001645807 0.008321891 -0.000159206 0.002180766 -0.001510750 0.005334012 0.006080208 -0.009477849 -0.010265152 -0.004062465 0.005467556 -0.006665053 0.007226059 -0.011053660 -0.007905316 0.006782019 0.002270984 0.003530747 0.006802437 0.001972639 0.000121813 -0.000298287 -0.005288978 0.004098346 -0.004778766 0.002574634 0.002313716 -0.001704236 -0.005701224 0.003907571 -0.003868102 -0.000071163 -0.005527064 -0.000594784 0.006162720 0.001535950 0.060486127 0.010696669 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1150.72437162144 -1150.72445195738 -0.000080335946 -1150.72445224249 -0.000000285106 -1150.72444093278 0.000011309704 -1150.72445363931 -0.000012706529 -1150.72445401839 -0.000000379076 -1150.72445409048 -0.000000072096 -1150.72445410667 -0.000000016188 -1150.72445410906 -0.000000002390 -1150.72445410910 -0.000000000042 -1150.72445410911 -0.000000000006 -1150.72445411 11 1.144981259006e+03 -7.221077606726e+03 2.654969370129e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1270578739. IVT= 322650 IEndB= 322650 NGot= 4160749568 MDV= 2906098178 LenX= 2906098178 LenY= 2905997881 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= 50086 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.795034 -18.748985 -18.747644 -14.062972 -13.982424 -10.018668 -9.989173 -9.955727 -9.945186 -9.941833 -9.937533 -9.924127 -9.922510 -9.920081 -9.919472 -9.918930 -9.917170 -9.916118 -9.915561 -9.915067 -9.914369 -9.911107 -9.908092 -9.898298 -9.880942 -9.876225 -0.994561 -0.944145 -0.916961 -0.915331 -0.830771 -0.786563 -0.769810 -0.725411 -0.715906 -0.697441 -0.682647 -0.679227 -0.662766 -0.655208 -0.638443 -0.609325 -0.588716 -0.575160 -0.556306 -0.553976 -0.539922 -0.523275 -0.507525 -0.491149 -0.487222 -0.467872 -0.464010 -0.438613 -0.428933 -0.424262 -0.421510 -0.421059 -0.412665 -0.408068 -0.406282 -0.393559 -0.392188 -0.385481 -0.383933 -0.381081 -0.380248 -0.376881 -0.367567 -0.361885 -0.359793 -0.356506 -0.347679 -0.342242 -0.336013 -0.332733 -0.328290 -0.321209 -0.317589 -0.313254 -0.308642 -0.304028 -0.303628 -0.302166 -0.298857 -0.288441 -0.288131 -0.286086 -0.281184 -0.258215 -0.245178 -0.218697 -0.215538 -0.199937 -0.194136 -0.157726 -0.096928 -0.070542 -0.029321 0.020994 0.036487 0.054186 0.073272 0.080117 0.083421 0.085250 0.087713 0.090283 0.096315 0.098664 0.105553 0.107983 0.109908 0.113363 0.119334 0.121063 0.123411 0.129792 0.143750 0.144946 0.148575 0.151656 0.156964 0.158997 0.160134 0.164873 0.167908 0.169174 0.169803 0.171148 0.174725 0.178362 0.180635 0.186667 0.189722 0.191563 0.193114 0.194400 0.200621 0.202237 0.208336 0.210208 0.216750 0.218160 0.219853 0.225052 0.229792 0.234647 0.241114 0.244607 0.246801 0.253312 0.254375 0.264159 0.270437 0.278644 0.280995 0.285000 0.288797 0.292084 0.295974 0.298385 0.301119 0.307692 0.309279 0.317591 0.322394 0.327571 0.332807 0.338164 0.339879 0.342093 0.346152 0.351096 0.352253 0.364042 0.372038 0.375372 0.378928 0.380599 0.381721 0.389786 0.393130 0.400192 0.401916 0.404572 0.416467 0.419054 0.423968 0.434220 0.441869 0.443257 0.456362 0.458781 0.464511 0.467722 0.477353 0.480144 0.483474 0.487024 0.494811 0.499921 0.504870 0.517257 0.522008 0.531543 0.532981 0.541198 0.553218 0.559526 0.569212 0.600374 0.608481 0.609212 0.624226 0.628753 0.651469 0.669653 0.677117 0.700879 0.703549 0.725172 0.748684 0.762517 0.770936 0.793311 0.797944 0.813970 0.823525 0.840456 0.853625 0.867406 0.870266 0.884803 0.890780 0.897490 0.905367 0.912605 0.931003 0.933298 0.941975 0.948953 0.957703 0.968225 0.977732 0.983662 0.990629 0.997107 1.005716 1.024419 1.042950 1.056999 1.064152 1.067193 1.074627 1.080927 1.086591 1.090700 1.101420 1.107896 1.114036 1.116244 1.124668 1.133931 1.144095 1.153296 1.160103 1.174900 1.184761 1.193215 1.204316 1.205794 1.213824 1.238022 1.264572 1.280825 1.296485 1.325043 1.344048 1.350551 1.373893 1.386571 1.398641 1.419623 1.451235 1.525721 1.526945 1.687637 1.715578 1.801738 22.287951 22.465281 22.490167 22.511553 22.520025 22.540802 22.561382 22.566142 22.576814 22.602291 22.617456 22.628273 22.645344 22.648451 22.656746 22.658333 22.666946 22.688892 22.735419 22.768744 22.823002 31.534524 31.545249 41.530440 41.564246 41.575393 29.115624 29.117185 29.117162 22.045500 22.049757 15.955643 15.955903 15.953252 15.952403 15.958858 15.957076 15.952600 15.953444 15.952986 15.951707 15.954527 15.959279 15.957140 15.958533 15.954740 15.959255 15.958408 15.956013 15.956717 15.957112 15.956968 2.478806 2.497626 2.800196 1.940827 1.711211 1.569603 1.484733 1.518933 1.508261 1.622706 1.392666 1.637949 1.575642 1.527993 1.616104 1.595807 1.550136 1.545955 1.387588 1.500645 1.488789 1.466442 1.564570 1.444516 1.522017 1.537422 1.388999 1.084127 1.112069 1.137363 1.209901 1.162329 1.331456 1.361350 1.472654 1.131774 1.497997 1.333806 1.340186 1.300986 1.306541 1.532237 1.297115 1.735084 1.230400 1.327225 1.413955 1.186560 1.421306 1.411139 1.198146 1.404026 1.217491 1.385303 1.495545 1.222921 1.203383 1.335561 1.353198 1.733951 1.617733 1.385862 1.299553 1.219253 2.204556 2.449370 1.492795 2.313677 1.533875 1.692935 1.779761 1.927797 1.613964 1.997453 1.671475 1.877527 1.452947 1.233050 1.063073 1.247999 1.282867 1.063507 1.379862 1.165859 1.390584 1.258671 1.295574 1.662183 1.301458 1.299225 1.214909 1.266637 1.241444 1.207994 1.325292 1.220601 1.039235 1.045278 1.224073 1.321232 1.126535 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2.873903 2.955367 3.033913 2.974524 3.019084 2.835278 2.753928 2.872927 2.911621 2.876524 2.798786 2.829044 2.853795 2.795312 2.783135 2.645097 2.603525 2.770894 2.779827 2.628271 2.675026 2.765632 2.718486 2.719595 2.748690 2.651172 2.671145 2.709106 2.759632 2.709627 2.809391 2.839158 2.772586 2.838467 2.776741 2.797453 2.911758 2.801916 3.146078 2.950492 2.795514 2.794812 2.899301 2.855918 2.817202 2.895682 2.978474 4.133994 4.043624 5.043973 5.181020 5.403341 57.412076 57.416554 57.405548 57.410504 57.405662 57.397182 57.411088 57.409998 57.406846 57.399650 57.404803 57.407500 57.383565 57.384522 57.383191 57.389938 57.380752 57.387109 57.401539 57.388322 57.390920 80.070905 80.072577 105.848845 105.842368 105.839266 1.144981259006D+03 PT10501.900S Wed May 3 10:25:27 2017 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S 1.13245 0.85922 0.96987 0.86085 1.09977 1.32412 0.97700 0.22213 0.41357 0.35275 1.13228 0.85937 0.94358 0.88557 1.04478 1.20756 1.21004 0.19880 0.38726 0.39122 1.13249 0.85920 0.97241 0.85526 1.26620 1.06169 1.06435 0.39123 0.29234 0.34687 1.15907 0.83103 0.82235 0.69515 0.98890 0.98945 1.14896 0.07320 0.07966 0.39594 1.15940 0.83082 0.83582 0.75190 0.94870 1.05318 1.02271 0.08816 0.20910 0.16103 1.17426 0.81369 0.74858 0.39985 0.91154 0.92245 0.79564 -0.08723 -0.09851 0.21348 1.17420 0.81376 0.75254 0.35164 0.96372 0.82844 0.86147 -0.00442 -0.00518 0.22945 1.17419 0.81418 0.72233 0.63440 0.91197 0.86875 0.92693 0.17576 0.10032 0.20152 1.17419 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35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 O O O N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.211721 -0.260458 -0.242026 -0.183720 -0.060819 0.206247 0.034379 -0.530348 0.180715 -0.422416 0.246583 -0.504113 0.087276 -0.540038 -0.362067 -0.635628 0.292354 -0.409301 -0.346580 -0.514357 0.125105 -0.232405 -0.322801 -0.308335 -0.742003 -0.753122 0.232943 0.230832 0.222012 0.216294 0.242090 0.243610 0.265668 0.241148 0.224440 0.253200 0.254690 0.268001 0.239816 0.192043 0.220433 0.224795 0.217451 0.253626 0.187602 0.218299 0.177915 0.229232 0.216365 0.222981 0.236852 0.219713 0.219599 0.237947 0.00000 -10.01867 -9.98917 -9.95573 -9.94519 -9.94183 -9.93753 -9.92413 -9.92251 -9.92008 -9.91947 -9.91893 -9.91717 -9.91612 -9.91556 -9.91507 -9.91437 -9.91111 -9.90809 -9.89830 -9.88094 -9.87623 -0.99456 -0.94414 -0.91696 -0.91533 -0.83077 -0.78656 -0.76981 -0.72541 -0.71591 -0.69744 -0.68265 -0.67923 -0.66277 -0.65521 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0.28500 0.28880 0.29208 0.29597 0.29839 0.30112 0.30769 0.30928 0.31759 0.32239 0.32757 0.33281 0.33816 0.33988 0.34209 0.34615 0.35110 0.35225 0.36404 0.37204 0.37537 0.37893 0.38060 0.38172 0.38979 0.39313 0.40019 0.40192 0.40457 0.41647 0.41905 0.42397 0.43422 0.44187 0.44326 0.45636 0.45878 0.46451 0.46772 0.47735 0.48014 0.48347 0.48702 0.49481 0.49992 0.50487 0.51726 0.52201 0.53154 0.53298 0.54120 0.55322 0.55953 0.56921 0.60037 0.60848 0.60921 0.62423 0.62875 0.65147 0.66965 0.67712 0.70088 0.70355 0.72517 0.74868 0.76252 0.77094 0.79331 0.79794 0.81397 0.82353 0.84046 0.85363 0.86741 0.87027 0.88480 0.89078 0.89749 0.90537 0.91261 0.93100 0.93330 0.94197 0.94895 0.95770 0.96822 0.97773 0.98366 0.99063 0.99711 1.00572 1.02442 1.04295 1.05700 1.06415 1.06719 1.07463 1.08093 1.08659 1.09070 1.10142 1.10790 1.11404 1.11624 1.12467 1.13393 1.14410 1.15330 1.16010 1.17490 1.18476 1.19322 1.20432 1.20579 1.21382 1.23802 1.26457 1.28082 1.29649 1.32504 1.34405 1.35055 1.37389 1.38657 1.39864 1.41962 1.45123 1.52572 1.52694 1.68764 1.71558 1.80174 22.28795 22.46528 22.49017 22.51155 22.52003 22.54080 22.56138 22.56614 22.57681 22.60229 22.61746 22.62827 22.64534 22.64845 22.65675 22.65833 22.66695 22.68889 22.73542 22.76874 22.82300 31.53452 31.54525 41.53044 41.56425 41.57539 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 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0.80219 0.74773 0.07466 0.11129 0.15727 1.17444 0.81413 0.75003 0.61446 0.66403 0.93718 0.97403 0.02794 0.10722 0.18626 1.17436 0.81426 0.73422 0.61426 0.79327 0.91323 0.91316 0.03331 0.17404 0.15427 1.17436 0.81425 0.73434 0.61224 0.90265 0.87935 0.83813 0.11328 0.15324 0.09635 1.17426 0.81434 0.72710 0.67670 0.89317 0.91340 0.89753 0.17939 0.21465 0.18390 1.17426 0.81433 0.72651 0.68419 0.88932 0.90935 0.90636 0.16863 0.19438 0.20561 0.51227 0.25753 0.50928 0.26286 0.51247 0.26739 0.51383 0.27396 0.50648 0.26043 0.50887 0.24584 0.51152 0.21344 0.51476 0.24767 0.51376 0.26796 0.50841 0.23284 0.50856 0.23353 0.50970 0.21827 0.51561 0.26471 0.51383 0.28911 0.51168 0.29502 0.51063 0.27916 0.51391 0.25913 0.50794 0.24099 0.51245 0.30088 0.51836 0.27900 0.51311 0.30157 0.51817 0.27998 0.50954 0.28403 0.51233 0.27824 0.50902 0.26526 0.50960 0.28660 0.51190 0.26758 0.50879 0.26567 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 O O O N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.242449 -0.305125 -0.259669 -0.215361 -0.115176 0.207948 0.058857 -0.519107 0.180879 -0.412603 0.238752 -0.495288 0.089981 -0.533992 -0.340916 -0.622866 0.242066 -0.364315 -0.360017 -0.405846 0.153317 -0.249725 -0.318387 -0.318179 -0.674446 -0.672936 0.230201 0.227860 0.220139 0.212213 0.233093 0.245292 0.275042 0.237574 0.218280 0.258752 0.257910 0.272024 0.219687 0.197061 0.193296 0.210212 0.226951 0.251067 0.186675 0.202639 0.185326 0.201853 0.206433 0.209438 0.225716 0.203799 0.220525 0.225545 0.00000 5.27887338e-01 -1.16455853e+00 -4.90288256e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3418 -2.9600 -1.2462 3.4807 -163.5583 -153.2156 -149.9269 -15.3125 -3.5874 5.2771 -7.9914 2.3513 5.6400 -15.3125 -3.5874 5.2771 223.0076 25.7138 14.2573 -72.8885 43.2245 -19.3407 -20.5987 17.2382 6.2749 -39.3258 -16634.2285 -2969.9373 -1136.6595 -470.4063 -315.1025 -10.3056 -126.5764 -250.2910 -172.2687 -2943.7331 -2634.2469 -649.8570 18.9165 -100.6543 18.3552 0 -1150.7244541 7.554E-9 2.158E-5 -5.9413869,1.7481551,4.1932318,-11.3845024,-2.6671541,3.9233733 C01 [X(C21H28N2O3)] 0.5278873 -1.1645585 -0.4902883 @ 0.000011296 -0.000015694 0.000024897 -0.000024629 0.000045164 0.000006151 0.000001209 0.000005169 0.000013399 -0.000048031 -0.000031148 -0.000008162 0.000044286 0.000022017 0.000047713 0.000005062 -0.000023605 -0.000004388 0.000032040 0.000025393 0.000013676 -0.000006495 0.000000495 0.000012729 -0.000001597 -0.000003803 -0.000002490 -0.000004241 0.000003417 0.000006461 0.000046137 0.000042250 0.000022966 0.000047901 -0.000036797 0.000030679 -0.000058542 0.000052473 -0.000076841 0.000013523 -0.000004354 0.000006436 -0.000027767 -0.000017049 -0.000015723 -0.000000843 0.000010743 -0.000013945 -0.000057608 0.000000605 0.000019691 0.000049636 -0.000009366 -0.000020952 -0.000038682 -0.000012340 -0.000028576 -0.000006757 0.000004100 -0.000074618 0.000060558 -0.000033882 -0.000054964 -0.000035427 -0.000019954 -0.000003416 0.000036970 -0.000006724 -0.000017567 -0.000019090 0.000018345 -0.000009256 0.000004370 -0.000002521 0.000021337 -0.000040410 -0.000012652 -0.000019201 0.000000114 0.000000118 -0.000000112 0.000001525 0.000001409 -0.000005891 -0.000002441 0.000001991 0.000002291 -0.000002386 -0.000001446 -0.000000028 -0.000012007 0.000009859 0.000006098 -0.000009231 -0.000003315 0.000002700 -0.000004355 -0.000005268 -0.000006954 0.000004350 0.000005831 0.000000014 0.000005812 0.000010432 -0.000008674 0.000000554 -0.000011078 -0.000000765 -0.000000305 0.000007311 0.000009433 -0.000003225 0.000005064 -0.000003682 0.000006126 -0.000007035 0.000000236 -0.000003994 0.000000019 0.000014971 0.000006798 -0.000013133 0.000030373 0.000009721 0.000012587 0.000018266 0.000002451 0.000006901 0.000008672 0.000019078 0.000003310 0.000002680 -0.000010879 0.000000313 0.000020782 -0.000010940 -0.000018901 -0.000013467 0.000004860 -0.000030749 -0.000001053 0.000011107 0.000017207 0.000007740 -0.000004978 -0.000003600 -0.000004604 -0.000011970 -0.000006467 0.000003867 -0.000011763 -0.000000646 -0.000002574 0.000012099 0.000005762 0.000005758 0.000010984 -0.000003272 0.000027038 0.000010028 0.000016512 0.000010848 328.2362999999998 AuxInfo=1/0/N:25,26,16,23,24,10,20,8,12,18,15,19,22,14,17,6,9,11,13,7,21,4,5,1,3,2/E:(1,2)(4,5)/CRV:10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1,25.1/rA:54O1OO1NNC3C3CC3CC3CC3C3C3CC3C3CCC3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4s6;s6;s6;s8;s4s9;s10;s1s7s12;s9;s11;s4;s14;s15s17;s5;s19;s2s3s17;s2s20;s5;s5;s23;s24;s8;s8;s10;s10;s12;s12;s14;s15;s16;s16;s16;s18;s19;s19;s20;s20;s22;s22;s23;s23;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2123 CBGUSER 000029177 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 156 C1[X(C21H28N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 328.2362999999998 0 1 AuxInfo=1/0/N:25,26,16,23,24,10,20,8,12,18,15,19,22,14,17,6,9,11,13,7,21,4,5,1,3,2/E:(1,2)(4,5)/CRV:10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1,25.1/rA:54O1OO1NNC3C3CC3CC3CC3C3C3CC3C3CCC3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4s6;s6;s6;s8;s4s9;s10;s1s7s12;s9;s11;s4;s14;s15s17;s5;s19;s2s3s17;s2s20;s5;s5;s23;s24;s8;s8;s10;s10;s12;s12;s14;s15;s16;s16;s16;s18;s19;s19;s20;s20;s22;s22;s23;s23;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16435.inp" -scrdir="/scratch/" chk=000029177-Freq.chk nprocshared=8 mem=31GB #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 000029177 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000259 0.000065 0.095694 0.023597 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.891066e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2270.4024304986 316 736 316 96 96 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 54 54 54 1.00e+00 60 F C21H28N2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 328.2362999999998 AuxInfo=1/0/N:25,26,16,23,24,10,20,8,12,18,15,19,22,14,17,6,9,11,13,7,21,4,5,1,3,2/E:(1,2)(4,5)/CRV:10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1,25.1/rA:54O1OO1NNC3C3CC3CC3CC3C3C3CC3C3CCC3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4s6;s6;s6;s8;s4s9;s10;s1s7s12;s9;s11;s4;s14;s15s17;s5;s19;s2s3s17;s2s20;s5;s5;s23;s24;s8;s8;s10;s10;s12;s12;s14;s15;s16;s16;s16;s18;s19;s19;s20;s20;s22;s22;s23;s23;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3668070 0.0825670 0.0736850 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= 22578 NPrTT= 114156 LenC2= 17891 LenP2D= 53818. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 4.52D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 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= 302 302 302 302 302 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1150.20455471082 -1150.15444183921 0.050112871610 -1150.51505124211 -0.360609402899 -1150.38974464666 0.125306595452 -1150.67796118650 -0.288216539847 -1150.72065230431 -0.042691117810 -1150.72284410348 -0.002191799169 -1150.72396585504 -0.001121751558 -1150.72404830221 -0.000082447168 -1150.72405712127 -0.000008819064 -1150.72435613163 -0.000299010359 -1150.72435507885 0.000001052786 -1150.72435700746 -0.000001928616 -1150.72435708590 -0.000000078435 -1150.72435716842 -0.000000082525 -1150.72435717366 -0.000000005235 -1150.72435717426 -0.000000000599 -1150.72435717437 -0.000000000114 -1150.72435717439 -0.000000000018 -1150.72435717 19 1.144981910172e+03 -7.221078752922e+03 2.654970055077e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1270579267. IVT= 323178 IEndB= 323178 NGot= 4160749568 MDV= 2906097650 LenX= 2906097650 LenY= 2905997353 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= 50086 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= 54. Will process 55 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111 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= 4160748708 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1270271996. 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= 50086 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 165 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 162 vectors produced by pass 0 Test12= 2.11D-14 1.00D-09 XBig12= 9.61D+02 1.82D+01. AX will form 162 AO Fock derivatives at one time. 162 vectors produced by pass 1 Test12= 2.11D-14 1.00D-09 XBig12= 4.63D+02 4.77D+00. 162 vectors produced by pass 2 Test12= 2.11D-14 1.00D-09 XBig12= 1.25D+00 9.25D-02. 162 vectors produced by pass 3 Test12= 2.11D-14 1.00D-09 XBig12= 5.43D-04 1.42D-03. 91 vectors produced by pass 4 Test12= 2.11D-14 1.00D-09 XBig12= 6.45D-08 1.76D-05. 9 vectors produced by pass 5 Test12= 2.11D-14 1.00D-09 XBig12= 8.91D-12 1.71D-07. 2 vectors produced by pass 6 Test12= 2.11D-14 1.00D-09 XBig12= 2.16D-15 2.63D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 750 with 165 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 271.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 379.230 36.329 260.254 -29.207 17.572 176.033 693.561 95.358 494.036 -82.452 50.272 300.074 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5115.500S Wed May 3 10:36:25 2017 -18.79503 -18.74898 -18.74763 -14.06295 -13.98240 -10.01866 -9.98917 -9.95572 -9.94518 -9.94183 -9.93752 -9.92412 -9.92250 -9.92007 -9.91946 -9.91892 -9.91717 -9.91612 -9.91557 -9.91505 -9.91436 -9.91111 -9.90809 -9.89830 -9.88093 -9.87622 -0.99456 -0.94414 -0.91695 -0.91532 -0.83076 -0.78656 -0.76981 -0.72541 -0.71590 -0.69744 -0.68264 -0.67922 -0.66276 -0.65520 -0.63844 -0.60932 -0.58871 -0.57516 -0.55630 -0.55397 -0.53992 -0.52327 -0.50752 -0.49115 -0.48722 -0.46787 -0.46400 -0.43861 -0.42893 -0.42426 -0.42150 -0.42105 -0.41266 -0.40806 -0.40628 -0.39355 -0.39219 -0.38548 -0.38393 -0.38108 -0.38025 -0.37688 -0.36756 -0.36188 -0.35979 -0.35650 -0.34768 -0.34224 -0.33601 -0.33273 -0.32829 -0.32121 -0.31759 -0.31325 -0.30864 -0.30403 -0.30363 -0.30217 -0.29885 -0.28844 -0.28813 -0.28609 -0.28118 -0.25821 -0.24517 -0.21869 -0.21554 -0.19993 -0.19413 -0.15772 -0.09692 -0.07054 -0.02931 0.02100 0.03650 0.05419 0.07327 0.08012 0.08343 0.08527 0.08773 0.09028 0.09632 0.09867 0.10556 0.10799 0.10991 0.11337 0.11933 0.12107 0.12341 0.12980 0.14376 0.14496 0.14858 0.15165 0.15696 0.15900 0.16014 0.16488 0.16793 0.16918 0.16981 0.17115 0.17473 0.17837 0.18064 0.18667 0.18972 0.19157 0.19311 0.19442 0.20065 0.20224 0.20834 0.21021 0.21676 0.21817 0.21988 0.22506 0.22980 0.23465 0.24114 0.24462 0.24682 0.25334 0.25440 0.26419 0.27049 0.27865 0.28106 0.28503 0.28884 0.29210 0.29599 0.29840 0.30113 0.30772 0.30929 0.31763 0.32241 0.32758 0.33281 0.33821 0.33988 0.34210 0.34616 0.35112 0.35226 0.36406 0.37207 0.37543 0.37893 0.38062 0.38176 0.38979 0.39316 0.40022 0.40193 0.40457 0.41646 0.41905 0.42403 0.43422 0.44191 0.44328 0.45636 0.45879 0.46454 0.46773 0.47738 0.48015 0.48349 0.48705 0.49487 0.49993 0.50487 0.51724 0.52202 0.53160 0.53297 0.54120 0.55324 0.55954 0.56923 0.60039 0.60849 0.60922 0.62423 0.62874 0.65146 0.66967 0.67710 0.70091 0.70357 0.72517 0.74869 0.76254 0.77097 0.79332 0.79793 0.81398 0.82353 0.84046 0.85362 0.86741 0.87026 0.88481 0.89078 0.89750 0.90537 0.91261 0.93100 0.93331 0.94198 0.94897 0.95771 0.96822 0.97771 0.98366 0.99064 0.99711 1.00572 1.02446 1.04296 1.05702 1.06415 1.06721 1.07464 1.08095 1.08657 1.09070 1.10143 1.10788 1.11405 1.11625 1.12469 1.13394 1.14411 1.15331 1.16012 1.17493 1.18479 1.19322 1.20433 1.20580 1.21383 1.23797 1.26460 1.28085 1.29651 1.32507 1.34405 1.35053 1.37390 1.38657 1.39864 1.41962 1.45121 1.52580 1.52695 1.68765 1.71559 1.80174 22.28796 22.46529 22.49017 22.51156 22.52003 22.54081 22.56139 22.56614 22.57682 22.60229 22.61746 22.62828 22.64535 22.64845 22.65675 22.65834 22.66695 22.68890 22.73543 22.76875 22.82301 31.53455 31.54527 41.53045 41.56425 41.57540 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 O O O N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.242480 -0.305116 -0.259707 -0.215293 -0.114908 0.208103 0.058739 -0.519183 0.180981 -0.412561 0.238435 -0.495236 0.090175 -0.533895 -0.340706 -0.622718 0.241964 -0.364397 -0.360140 -0.405889 0.153349 -0.249664 -0.318608 -0.318272 -0.674265 -0.672829 0.230198 0.227838 0.220136 0.212222 0.233046 0.245261 0.274949 0.237533 0.218254 0.258684 0.257859 0.272034 0.219716 0.197050 0.193333 0.210194 0.226921 0.251084 0.186675 0.202684 0.185287 0.201871 0.206393 0.209412 0.225684 0.203792 0.220507 0.225501 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O N N C C C C C C C C C C C C C C C C C C C C C -0.242480 -0.305116 -0.259707 -0.215293 -0.114908 0.208103 0.058739 -0.061146 0.180981 0.019797 0.238435 -0.016929 0.090175 -0.258947 -0.103173 0.112080 0.241964 -0.092363 0.056627 -0.002362 0.153349 0.228341 0.070750 0.068887 -0.032775 -0.023029 0.00000 5.10623056e-01 -1.23761431e+00 -2.89103280e-01 3.79230363e+02 3.63294234e+01 2.60254443e+02 -2.92067215e+01 1.75721925e+01 1.76033054e+02 -99.1496 -10.9594 -8.0811 -4.2209 -1.6546 -0.0008 -0.0004 0.0010 14.1381 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -99.1277 -7.9985 14.0346 23.1816 36.3047 52.3725 58.6614 75.1376 83.3730 88.1199 94.4946 104.1006 130.3585 148.7801 155.5988 186.6298 192.6272 207.4095 223.5684 236.8045 244.9374 254.3293 282.8597 288.2592 293.9678 313.3521 329.1642 351.8407 372.1715 394.8197 408.5713 429.8703 432.6468 457.8039 460.7712 468.7653 516.5896 532.0385 563.9131 570.9455 594.6360 604.6825 643.3195 659.9196 696.7529 708.2303 727.3457 763.8171 774.1774 783.2513 795.4680 800.2998 808.4634 830.5587 854.4849 856.4826 867.6803 892.9949 897.0655 919.1017 929.5577 951.6703 963.0886 980.8436 1006.9780 1024.1163 1041.9777 1047.6381 1052.0542 1052.5207 1073.7534 1077.2280 1084.7142 1085.5151 1101.6833 1113.7459 1118.7870 1120.9926 1138.3935 1152.8110 1161.6231 1187.0180 1194.9161 1210.4968 1213.1602 1236.4400 1244.7753 1249.5050 1256.5808 1277.3236 1286.0886 1290.6023 1301.2423 1313.2634 1332.1842 1343.1290 1348.6537 1355.6964 1359.6755 1363.3610 1376.4225 1379.9827 1387.5625 1390.3880 1399.6182 1429.1387 1440.9324 1443.8888 1446.0867 1457.7793 1458.8843 1459.8281 1462.4335 1465.5944 1469.6856 1471.8657 1476.7587 1478.8200 1482.1814 1483.7094 1486.2879 1486.5715 1490.5898 1529.5132 1567.4590 1581.0333 1611.2568 1624.3328 2847.7105 2856.1262 2876.1812 2955.2226 2968.7556 2983.1590 2983.4906 2989.3203 2991.8656 3011.8112 3015.4488 3018.5377 3025.1439 3035.5537 3040.2729 3054.0780 3058.2718 3065.2240 3075.5583 3077.6238 3087.0266 3089.2181 3090.6057 3102.8727 3121.5710 3145.1908 3165.1150 3168.2750 1.0161 3.9244 4.5080 3.3409 5.3177 3.6811 8.2684 2.9231 3.3503 2.0834 3.0682 3.3877 4.2223 2.9469 2.2913 2.5089 2.7473 1.5010 1.8170 2.7476 3.7167 3.8590 2.1093 3.9989 2.1477 4.0207 2.3273 3.8671 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