Gaussian 09 GINC-KIMIK2150 CBGUSER 000004425 EM64L-G09RevD.01 14-Apr-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 306.2075999999998 0 1 AuxInfo=1/0/N:24,23,20,22,16,12,10,19,14,13,15,21,17,8,11,18,9,6,7,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,11.3,12.3,13.3,15.3,16.3,22.1/rA:45OOO1ONCCCCCC3CCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s6;s5s7;s1s6;s6;s6;s7;s8;s5s10;s11s13;s12;s3s9s16;s1s11;s5;s15;s4s18;s20s21;s19;s23;s8;s9;s10;s10;s12;s12;s13;s13;s14;s14;s16;s16;s2;s19;s19;s20;s22;s23;s4;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23845.inp" -scrdir="/scratch/" chk=000004425.chk nprocshared=12 mem=21GB #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 000004425 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 16 16 16 16 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 4 4 5 5 5 6 6 6 6 7 7 8 8 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 15 16 16 16 18 19 19 19 20 20 21 22 23 23 24 24 9 18 7 37 17 21 43 8 14 19 7 9 10 11 8 12 13 25 17 26 14 27 28 15 18 16 29 30 15 31 32 33 34 20 17 35 36 21 23 38 39 22 40 22 41 24 42 44 45 1.4639 1.3757 1.4375 0.9724 1.2323 1.3551 0.9726 1.4871 1.4665 1.4587 1.5364 1.5369 1.5468 1.4901 1.5669 1.5389 1.5697 1.0987 1.5323 1.0958 1.5403 1.098 1.0979 1.3818 1.3804 1.5281 1.0954 1.0971 1.5061 1.094 1.0982 1.0962 1.0973 1.3947 1.5123 1.0955 1.095 1.3759 1.4978 1.097 1.0961 1.4122 1.0867 1.4026 1.0879 1.3379 1.0874 1.0845 1.0842 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 7 21 8 8 14 7 7 7 9 9 10 2 2 2 6 6 8 5 5 5 7 7 13 1 1 1 6 6 17 6 6 6 14 14 27 6 6 15 7 7 7 16 16 29 8 8 8 15 15 31 5 5 5 10 10 33 11 11 13 12 12 12 17 17 35 3 3 9 1 1 11 5 5 5 23 23 38 15 15 22 4 4 18 20 20 21 19 19 24 23 23 44 1 2 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 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 21 21 21 22 22 22 23 23 23 24 24 24 18 37 43 14 19 19 9 10 11 10 11 11 6 8 12 8 12 12 7 13 25 13 25 25 6 17 26 17 26 26 14 27 28 27 28 28 15 18 18 16 29 30 29 30 30 15 31 32 31 32 32 10 33 34 33 34 34 13 20 20 17 35 36 35 36 36 9 16 16 11 21 21 23 38 39 38 39 39 22 40 40 18 22 22 21 41 41 24 42 42 44 45 45 103.3127 107.8953 108.8212 114.5936 113.69 111.536 118.1721 109.5655 109.7576 112.7566 96.7603 108.8521 110.6489 107.4827 106.214 106.2587 112.1718 114.0112 107.5896 114.3119 106.4293 112.4639 107.837 107.8676 107.3139 106.7082 108.9043 114.0647 112.0094 107.62 112.1581 111.4315 109.2847 108.6108 109.0626 106.0891 126.3673 110.2508 123.334 111.4542 111.5274 109.9167 108.6979 108.2864 106.7947 114.543 111.7056 107.4198 109.5574 107.088 106.0479 112.9478 111.1196 110.7721 105.8727 109.586 106.2206 118.7248 116.7238 124.3764 111.2324 109.3586 111.4331 108.7047 108.1882 107.8233 121.4527 120.585 117.8459 111.9787 127.2409 120.7255 111.6083 109.7556 111.5623 106.997 109.8958 106.8051 120.2747 120.3757 119.3407 121.6918 120.8694 117.4192 121.3312 118.5464 120.097 123.9884 117.5185 118.4908 120.405 121.5818 118.013 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 18 18 18 9 9 37 37 37 43 43 14 14 14 19 19 19 8 8 8 19 19 19 8 8 8 14 14 14 9 9 9 10 10 10 11 11 11 7 7 7 10 10 10 11 11 11 7 7 7 9 9 9 11 11 11 7 7 9 9 10 10 2 2 2 6 6 6 12 12 12 2 2 2 6 6 6 8 8 8 5 5 5 7 7 7 25 25 25 1 1 6 6 26 26 6 6 6 27 27 27 28 28 28 6 6 18 18 6 6 15 15 7 7 7 29 29 29 30 30 30 8 8 31 31 32 32 11 11 13 13 12 12 35 35 36 36 1 1 11 11 5 5 38 38 39 39 15 15 40 40 4 4 18 18 19 19 42 42 1 1 1 1 1 2 2 2 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 16 16 16 16 16 16 18 18 18 18 19 19 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 9 9 9 18 18 7 7 7 21 21 8 8 8 8 8 8 14 14 14 14 14 14 19 19 19 19 19 19 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 14 14 14 14 14 14 14 14 14 15 15 15 15 18 18 18 18 16 16 16 16 16 16 16 16 16 15 15 15 15 15 15 20 20 20 20 17 17 17 17 17 17 21 21 21 21 23 23 23 23 23 23 22 22 22 22 22 22 22 22 24 24 24 24 6 17 26 11 21 6 8 12 18 22 7 13 25 7 13 25 10 33 34 10 33 34 23 38 39 23 38 39 2 8 12 2 8 12 2 8 12 1 17 26 1 17 26 1 17 26 14 27 28 14 27 28 14 27 28 15 18 15 18 15 18 5 13 25 5 13 25 5 13 25 16 29 30 16 29 30 16 29 30 15 31 32 15 31 32 15 31 32 3 16 3 16 3 16 5 33 34 5 33 34 5 33 34 13 20 13 20 1 21 1 21 17 35 36 17 35 36 17 35 36 11 20 11 20 11 20 22 40 22 40 3 9 3 9 3 9 4 22 4 22 24 42 24 42 24 42 21 41 21 41 20 41 20 41 44 45 44 45 -29.951 92.7001 -151.3961 15.3883 -161.9037 174.4508 58.8321 -63.5718 179.4328 1.0852 60.4504 -65.2162 175.8224 -169.6324 64.701 -54.2604 -50.3896 -169.2014 72.9731 178.6405 59.8287 -57.9968 168.5585 50.1121 -68.0675 -60.009 -178.4554 63.365 77.5678 -166.0524 -40.8434 -53.4304 62.9494 -171.8415 -172.9048 -56.525 68.684 147.9374 29.9666 -92.5873 -82.5229 159.5063 36.9524 31.2167 -86.7541 150.6921 -53.4747 -175.4826 67.5964 172.7024 50.6945 -66.2265 66.5547 -55.4532 -172.3742 32.171 -145.3661 155.3833 -22.1538 -87.7394 94.7235 53.0359 179.7941 -61.4013 -65.4523 61.3059 -179.8895 170.4738 -62.768 56.0366 -66.8359 171.4762 53.2278 54.1666 -67.5213 174.2303 174.9975 53.3096 -64.9388 86.1637 -39.1358 -155.0316 -36.9038 -162.2033 81.9009 -155.6905 79.01 -36.8858 31.8249 -152.075 150.1422 -33.7577 -84.9352 91.1649 45.5744 167.3896 -78.4422 169.1771 -69.0076 45.1605 -75.6245 46.1907 160.3589 -6.2379 178.3587 170.9963 -4.4072 5.4376 -177.0701 -172.1888 5.3036 -57.7169 -177.7942 63.0982 65.5976 -54.4797 -173.5873 -178.7375 61.1852 -57.9224 8.2002 -176.7752 134.6188 -50.3566 -110.7912 64.2334 0.8683 179.7753 -174.2471 4.6599 -135.6914 48.1731 -15.2276 168.6369 101.6049 -74.5306 -3.6854 174.7168 179.236 -2.3618 119.2086 -61.3542 -120.7094 58.7277 -5.106 174.3312 1.7848 179.9535 -177.1335 1.0352 177.3769 -0.7637 -1.0392 -179.1798 179.752 -0.3824 0.32 -179.8144 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 270 270 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17391 NPrTT= 88977 LenC2= 15731 LenP2D= 50913. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 2.96D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00220 0.00425 0.00570 0.00623 0.00759 0.00789 0.01258 0.01391 0.01508 0.01598 0.01674 0.01875 0.01901 0.01974 0.01987 0.02055 0.02080 0.02221 0.02255 0.02264 0.02279 0.02779 0.02901 0.02914 0.03163 0.03579 0.04012 0.04225 0.04289 0.04441 0.04583 0.04858 0.05050 0.05061 0.05126 0.05475 0.05634 0.05821 0.06042 0.06148 0.06624 0.06692 0.06986 0.07356 0.07723 0.07922 0.07947 0.08346 0.08572 0.08718 0.09135 0.09210 0.09657 0.09962 0.10389 0.10572 0.11111 0.11673 0.12409 0.13329 0.14350 0.14728 0.15805 0.15955 0.16000 0.16001 0.16007 0.16434 0.17073 0.17832 0.18626 0.20226 0.21574 0.21955 0.22193 0.22542 0.23324 0.23678 0.24499 0.24573 0.24929 0.25072 0.25488 0.25979 0.26643 0.27356 0.28336 0.28739 0.29594 0.29962 0.30170 0.30596 0.31472 0.32638 0.33128 0.33857 0.33885 0.33924 0.33939 0.33989 0.34042 0.34092 0.34125 0.34166 0.34200 0.34262 0.34291 0.34360 0.34388 0.34676 0.35066 0.35140 0.35216 0.35469 0.35509 0.37314 0.39158 0.42080 0.42327 0.44101 0.45508 0.46237 0.47266 0.49257 0.52133 0.52856 0.53706 0.58407 0.89716 RFO step: Lambda=-2.68152413D-08. 1 2 0.00038266 0.00000015 0.00000010 0.00000001 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 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0.00020 0.00011 0.00011 0.00003 0.00002 -0.00037 -0.00023 -0.00028 -0.00014 -0.00028 -0.00014 0.00001 0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 0.00016 0.00010 0.00001 -0.00004 2.86598 2.67145 2.78319 1.90851 2.37001 2.64844 1.86997 2.84096 2.82473 2.81019 2.94765 2.94689 2.94508 2.86897 2.97082 2.89985 2.95960 2.09446 2.93740 2.08670 2.91476 2.08889 2.09032 2.64441 2.65047 2.93575 2.08945 2.08768 2.88069 2.09518 2.09613 2.08684 2.10577 2.68136 2.87986 2.08437 2.09414 2.66226 2.86494 2.09582 2.10942 2.67856 2.07110 2.69107 2.07574 2.56219 2.07891 2.07018 2.07403 1.81854 1.79398 1.93165 1.97505 1.99460 1.97789 2.05543 1.89611 1.90397 1.94543 1.73642 1.91857 1.94058 1.86058 1.85085 1.84933 1.95489 2.00676 1.82475 2.02314 1.84465 2.00778 1.86860 1.88312 1.82914 1.90563 1.84687 1.99439 1.97470 1.90485 1.94542 1.91360 1.89278 1.90903 1.91908 1.88282 2.21723 1.90277 2.16313 1.90807 1.94032 1.89669 1.92053 1.90872 1.88906 1.99612 1.90008 1.88333 1.93932 1.89775 1.83994 1.93209 1.88111 1.93712 1.91987 1.92281 1.86935 2.05910 2.02953 2.19155 1.93938 1.95539 1.87450 1.88885 1.90788 1.89711 2.11993 2.14242 2.02080 1.95729 2.22706 2.09878 1.95411 1.86681 1.96075 1.90262 1.90722 1.86925 2.10267 2.10163 2.07884 2.07846 2.16691 2.03778 2.13223 2.07946 2.07113 2.17639 2.00943 2.09719 2.12238 2.12231 2.03848 -0.51012 1.63359 -2.60148 0.26397 -2.86567 1.48833 -0.51953 -2.66586 3.07906 -0.05244 1.15498 -1.07472 3.12401 -2.82930 1.22418 -0.86027 -0.99647 -3.09682 1.14447 2.97962 0.87927 -1.16263 2.78300 0.69987 -1.34635 -1.20266 2.99740 0.95119 1.34407 -2.92428 -0.72329 -0.88788 1.12695 -2.95524 -2.97919 -0.96436 1.23663 2.59496 0.50979 -1.68448 -1.47999 2.71802 0.52375 0.54308 -1.54209 2.54682 -0.96375 -3.08012 1.15127 3.02658 0.91021 -1.14159 1.11844 -0.99793 -3.04973 0.59150 -2.56202 2.75388 -0.39964 -1.48588 1.64379 0.87597 3.11504 -1.07592 -1.19266 1.04641 3.13864 2.92150 -1.12261 0.96962 -1.12696 3.03247 0.95519 0.99288 -1.13089 3.07502 3.10519 0.98143 -1.09585 1.51085 -0.66976 -2.65834 -0.62479 -2.80540 1.48921 -2.70898 1.39359 -0.59498 0.50713 -2.64338 2.54873 -0.60178 -1.50402 1.62866 0.86823 2.94530 -1.28101 2.98726 -1.21885 0.83802 -1.23138 0.84569 2.90256 -0.14591 3.07433 3.00927 -0.05367 0.09916 -3.05339 -3.05390 0.07672 -1.09729 3.07061 0.98858 1.03837 -1.07691 3.12424 3.11121 0.99592 -1.08611 0.14161 -3.08670 2.30133 -0.92698 -1.96441 1.09047 -0.00175 3.12990 -3.05794 0.07371 -2.24493 0.90571 -0.09106 3.05958 1.97242 -1.16013 -0.04356 3.08868 3.11085 -0.04009 2.26454 -0.89751 -1.95671 1.16443 0.08083 -3.08122 0.03448 -3.13678 -3.09730 0.01463 3.11868 0.00662 -0.01304 -3.12511 3.10453 -0.03232 -0.01564 3.13070 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000043 0.000006 0.002529 0.000383 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.504834e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 2 3 4 4 5 5 5 6 6 6 6 7 7 8 8 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 15 16 16 16 18 19 19 19 20 20 21 22 23 23 24 24 9 18 7 37 17 21 43 8 14 19 7 9 10 11 8 12 13 25 17 26 14 27 28 15 18 16 29 30 15 31 32 33 34 20 17 35 36 21 23 38 39 22 40 22 41 24 42 44 45 1.5167 1.4137 1.4728 1.0099 1.2542 1.4015 0.9895 1.5034 1.4948 1.4871 1.5598 1.5594 1.5585 1.5182 1.572 1.5345 1.5662 1.1083 1.5544 1.1042 1.5424 1.1054 1.1062 1.3994 1.4026 1.5535 1.1057 1.1048 1.5244 1.1087 1.1092 1.1043 1.1143 1.4189 1.5239 1.103 1.1082 1.4088 1.516 1.1091 1.1162 1.4174 1.096 1.4241 1.0984 1.3559 1.1001 1.0955 1.0975 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 7 21 8 8 14 7 7 7 9 9 10 2 2 2 6 6 8 5 5 5 7 7 13 1 1 1 6 6 17 6 6 6 14 14 27 6 6 15 7 7 7 16 16 29 8 8 8 15 15 31 5 5 5 10 10 33 11 11 13 12 12 12 17 17 35 3 3 9 1 1 11 5 5 5 23 23 38 15 15 22 4 4 18 20 20 21 19 19 24 23 23 44 1 2 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 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 21 21 21 22 22 22 23 23 23 24 24 24 18 37 43 14 19 19 9 10 11 10 11 11 6 8 12 8 12 12 7 13 25 13 25 25 6 17 26 17 26 26 14 27 28 27 28 28 15 18 18 16 29 30 29 30 30 15 31 32 31 32 32 10 33 34 33 34 34 13 20 20 17 35 36 35 36 36 9 16 16 11 21 21 23 38 39 38 39 39 22 40 40 18 22 22 21 41 41 24 42 42 44 45 45 104.1943 102.7862 110.6752 113.157 114.2756 113.3294 117.7668 108.6387 109.0874 111.4639 99.4927 109.9267 111.1883 106.6059 106.0394 105.9619 112.004 114.9816 104.5486 115.9181 105.6888 115.0374 107.0686 107.8925 104.8014 109.183 105.8166 114.2727 113.1421 109.1406 111.4655 109.6399 108.449 109.3831 109.9575 107.871 127.0375 109.0235 123.9354 109.3232 111.1702 108.6726 110.0416 109.3633 108.2335 114.368 108.8658 107.9032 111.1135 108.7354 105.4256 110.6983 107.7779 110.988 110.0052 110.1684 107.107 117.9804 116.2842 125.5632 111.1194 112.032 107.4023 108.2252 109.3141 108.6952 121.4603 122.7513 115.7861 112.1437 127.5997 120.2531 111.9652 106.9558 112.3461 109.0097 109.2741 107.1017 120.4749 120.4134 119.1093 119.0885 124.1522 116.7569 122.1652 119.1436 118.67 124.696 115.1343 120.1592 121.6036 121.599 116.7969 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 18 18 18 9 9 37 37 37 43 43 14 14 14 19 19 19 8 8 8 19 19 19 8 8 8 14 14 14 9 9 9 10 10 10 11 11 11 7 7 7 10 10 10 11 11 11 7 7 7 9 9 9 11 11 11 7 7 9 9 10 10 2 2 2 6 6 6 12 12 12 2 2 2 6 6 6 8 8 8 5 5 5 7 7 7 25 25 25 1 1 6 6 26 26 6 6 6 27 27 27 28 28 28 6 6 18 18 6 6 15 15 7 7 7 29 29 29 30 30 30 8 8 31 31 32 32 11 11 13 13 12 12 35 35 36 36 1 1 11 11 5 5 38 38 39 39 15 15 40 40 4 4 18 18 19 19 42 1 1 1 1 1 2 2 2 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 16 16 16 16 16 16 18 18 18 18 19 19 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 9 9 9 18 18 7 7 7 21 21 8 8 8 8 8 8 14 14 14 14 14 14 19 19 19 19 19 19 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 14 14 14 14 14 14 14 14 14 15 15 15 15 18 18 18 18 16 16 16 16 16 16 16 16 16 15 15 15 15 15 15 20 20 20 20 17 17 17 17 17 17 21 21 21 21 23 23 23 23 23 23 22 22 22 22 22 22 22 22 24 24 24 6 17 26 11 21 6 8 12 18 22 7 13 25 7 13 25 10 33 34 10 33 34 23 38 39 23 38 39 2 8 12 2 8 12 2 8 12 1 17 26 1 17 26 1 17 26 14 27 28 14 27 28 14 27 28 15 18 15 18 15 18 5 13 25 5 13 25 5 13 25 16 29 30 16 29 30 16 29 30 15 31 32 15 31 32 15 31 32 3 16 3 16 3 16 5 33 34 5 33 34 5 33 34 13 20 13 20 1 21 1 21 17 35 36 17 35 36 17 35 36 11 20 11 20 11 20 22 40 22 40 3 9 3 9 3 9 4 22 4 22 24 42 24 42 24 42 21 41 21 41 20 41 20 41 44 45 44 -29.223 93.6047 -149.048 15.1246 -164.1857 85.2787 -29.7693 -152.7459 176.4166 -3.0059 66.184 -61.5679 179.0059 -162.103 70.1451 -49.2811 -57.1028 -177.4473 65.5608 170.7198 50.3752 -66.6166 159.5 40.1495 -77.0909 -68.8702 171.7793 54.5389 76.9971 -167.556 -41.4444 -50.8825 64.5644 -169.324 -170.7054 -55.2585 70.8531 148.6727 29.202 -96.523 -84.8064 155.7229 29.9979 31.1091 -88.3616 145.9134 -55.2137 -176.4771 65.9719 173.4166 52.1532 -65.3977 64.085 -57.1784 -174.7294 33.8854 -146.7867 157.7811 -22.891 -85.1385 94.1894 50.1913 178.4799 -61.6431 -68.3368 59.9518 179.8288 167.387 -64.3244 55.5526 -64.5582 173.7574 54.7411 56.8947 -64.7897 176.194 177.9255 56.241 -62.7752 86.5803 -38.3564 -152.2965 -35.7809 -160.7176 85.3424 -155.202 79.8613 -34.0788 29.0811 -151.4417 146.0563 -34.4665 -86.1468 93.3305 49.7502 168.757 -73.3891 171.163 -69.8302 48.0238 -70.5521 48.4547 166.3087 -8.3435 176.1579 172.4224 -3.0762 5.6766 -174.956 -174.9701 4.3973 -62.8717 175.9306 56.642 59.4913 -61.7064 179.005 178.257 57.0593 -62.2293 8.0913 -176.8712 131.831 -53.1314 -112.5713 62.4662 -0.0993 179.3294 -175.2117 4.217 -128.6463 51.8839 -5.241 175.2892 112.9874 -66.4824 -2.5025 176.9623 178.2371 -2.2982 129.7701 -51.4099 -112.095 66.725 4.6469 -176.5331 1.9746 -179.725 -177.4615 0.8389 178.6882 0.3801 -0.7466 -179.0547 177.8676 -1.8574 -0.8969 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 306.2075999999998 AuxInfo=1/0/N:24,23,20,22,16,12,10,19,14,13,15,21,17,8,11,18,9,6,7,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,11.3,12.3,13.3,15.3,16.3,22.1/rA:45OOO1ONCCCCCC3CCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s6;s5s7;s1s6;s6;s6;s7;s8;s5s10;s11s13;s12;s3s9s16;s1s11;s5;s15;s4s18;s20s21;s19;s23;s8;s9;s10;s10;s12;s12;s13;s13;s14;s14;s16;s16;s2;s19;s19;s20;s22;s23;s4;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.600779 0.000000 2.703025 4.794958 0.000000 2.921754 7.117986 4.553400 0.000000 5.195437 2.746875 6.438128 6.977930 0.000000 2.417486 2.446324 3.672163 4.733572 2.903939 0.000000 3.778191 1.437470 4.181997 5.961108 2.464743 1.536405 0.000000 4.766311 2.423807 5.549548 6.452323 1.487088 2.482696 1.566911 0.000000 1.463885 3.244574 2.416018 4.277126 4.403365 1.536921 2.636729 3.917665 0.000000 3.174693 2.856211 4.960996 5.390715 2.506826 1.546835 2.518927 2.934036 2.567886 0.000000 2.284620 3.742652 3.876942 3.643501 3.459389 1.490126 2.475655 2.836710 2.263137 2.470380 0.000000 4.098204 2.381139 3.545076 6.066077 3.859887 2.552104 1.538881 2.604946 3.004425 3.900194 3.068167 0.000000 4.741092 3.835896 5.700440 5.697085 2.568547 2.994794 2.607443 1.569695 4.315373 3.629942 2.485573 3.164536 0.000000 4.447975 3.316161 6.223369 6.175660 1.466457 2.561692 2.941788 2.485377 3.932567 1.540251 3.038261 4.430302 3.122937 0.000000 3.595175 4.310446 4.922681 4.199683 3.368578 2.563535 2.933854 2.587711 3.585695 3.338351 1.381799 3.410085 1.506094 3.275030 0.000000 3.760285 2.937574 2.387903 5.987413 4.996380 2.974452 2.534444 3.950884 2.607580 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6.137335 6.257458 6.219530 7.519945 2.615764 4.697240 5.612048 4.788074 1.790939 0.000000 5.631760 4.615703 6.887347 6.383284 2.714815 3.875533 3.557891 2.192116 5.322395 4.151441 3.310566 4.305999 1.108715 3.213855 2.184182 5.711189 5.924991 4.571105 2.821062 2.920027 4.991765 4.279751 4.281133 4.993447 2.637229 6.108190 4.746922 4.981984 4.008216 4.605037 0.000000 5.385630 4.322094 5.937594 6.229352 3.470677 3.742407 3.084866 2.179815 4.937919 4.617993 3.172475 3.176490 1.109217 4.182294 2.154151 4.647168 5.072699 4.388614 3.960755 2.938827 4.858129 4.232378 5.465729 6.413433 2.331242 5.868705 5.317043 5.357114 2.628806 3.377343 1.764606 0.000000 5.242390 3.931047 7.152268 6.991931 2.112346 3.512164 3.884645 3.434042 4.751275 2.182624 4.088388 5.411084 4.125980 1.104298 4.330836 6.152962 6.041592 4.990697 2.645681 5.384419 5.930389 6.065940 2.647651 3.209415 4.200456 4.790496 2.578464 2.450783 5.817256 5.904408 4.046025 5.183517 0.000000 4.461228 4.193647 6.517269 5.668487 2.160886 2.926588 3.493211 2.824737 4.291168 2.192223 2.824415 4.838848 2.838820 1.114317 2.754994 5.756409 5.511075 3.782133 2.825574 3.648807 4.487019 4.390993 3.600766 4.150553 3.798651 4.709194 2.445888 3.097990 4.910627 5.472717 2.733812 3.947734 1.784690 0.000000 4.585569 3.862722 2.549218 6.669144 5.913439 4.013833 3.496018 4.817348 3.529415 5.398865 4.578896 2.217127 5.353449 6.320267 5.269853 1.103004 2.142521 4.916991 7.194280 6.210290 5.940997 6.502695 8.209456 9.483778 4.953660 4.049610 6.029636 5.421118 2.573384 2.533451 6.446265 5.164179 7.231649 6.760785 0.000000 4.338241 2.465837 3.109242 6.962003 4.912065 3.255269 2.693762 4.191640 2.910694 4.289457 4.358826 2.161312 5.170538 5.280887 5.228321 1.108172 2.160447 4.874065 6.247898 6.423109 6.156571 6.810933 7.017079 8.298978 4.392129 3.061286 5.021722 4.019396 3.085261 2.499117 6.177104 5.290865 6.028255 5.959632 1.796734 0.000000 5.141500 1.009877 5.721705 7.591386 1.971003 2.820913 1.961503 2.295060 3.882744 2.687910 4.056083 3.197374 3.824845 2.742149 4.479652 3.873830 4.469232 5.178326 3.102763 5.893238 6.451058 6.718508 3.585646 4.880369 2.516098 3.962893 3.773988 2.331705 4.057410 3.317749 4.342231 4.416715 3.182758 3.721188 4.851099 3.466762 0.000000 7.175927 4.001872 8.128516 8.769365 2.098426 4.828125 3.930283 2.584404 6.329872 4.596371 5.196208 4.948715 3.333472 3.415235 4.668061 6.281450 6.933460 6.572668 1.109070 5.775505 7.414254 7.033304 2.150296 3.199877 2.223428 6.746143 5.512709 4.837188 5.274484 4.777139 2.988469 3.787236 3.687619 3.757848 7.088278 6.251314 3.286932 0.000000 6.772474 4.779549 8.284841 7.948050 2.172466 4.719385 4.368700 2.951363 6.271246 4.227633 4.739722 5.570909 3.096020 2.751894 4.082295 6.868346 7.157900 5.997371 1.116245 4.949425 6.630480 6.139858 2.159069 2.658438 3.202343 6.725810 4.867981 4.754953 5.690848 5.721613 2.359022 3.867502 2.937660 2.630904 7.763444 6.979520 4.047116 1.790014 0.000000 5.307434 6.489250 6.674679 4.666171 5.157179 4.779810 5.085946 4.395043 5.696739 5.420335 3.400730 5.344773 2.876589 5.032946 2.188373 6.431857 6.154307 3.908682 5.582060 1.095983 3.466071 2.172970 6.945116 7.486469 5.027105 6.681635 5.551626 6.471986 4.543624 5.954301 2.870182 2.983400 5.946564 4.190066 6.957420 7.243808 6.519139 5.857008 4.979352 0.000000 4.687499 7.614041 6.289047 2.744861 6.711298 5.356155 6.207709 6.047213 5.679455 6.019234 3.856030 6.362644 4.787536 6.133719 3.449896 6.960332 6.166319 3.408721 7.442228 2.175356 2.176095 1.098431 8.658246 9.160765 6.885297 6.600471 5.739867 7.079959 5.540591 7.231654 5.039509 5.020837 6.998394 5.288538 7.420008 7.846589 7.795157 7.908005 6.920113 2.485589 0.000000 7.574776 4.194082 8.767226 9.596609 2.762187 5.334887 4.787233 4.062583 6.637303 4.447650 6.169311 6.119184 5.205517 3.429900 6.139822 7.034465 7.524706 7.357435 2.219330 7.351399 8.398347 8.359555 1.100117 2.132458 4.056722 6.633027 5.246405 4.205524 6.756744 6.078215 4.996694 5.938076 2.964585 4.203927 7.992966 6.647729 3.191649 2.600593 3.118966 7.679527 9.310841 0.000000 3.930221 8.079473 5.558998 0.989544 7.729298 5.628208 6.826396 7.162877 5.318751 6.272215 4.416483 6.920955 6.273923 6.891858 4.759546 6.999087 5.797125 3.252835 8.747836 3.972024 1.980596 2.563418 9.806645 10.369319 8.113374 6.033782 5.718369 7.181933 6.256942 7.949664 6.756750 6.620005 7.683340 6.249587 7.415984 7.827234 8.402075 9.326571 8.418480 4.673876 2.390461 10.290474 0.000000 9.076442 6.511043 10.738357 10.672188 4.523122 7.096151 6.867369 5.921120 8.435451 5.945127 7.639398 8.281782 6.640511 4.675188 7.438350 9.255752 9.539001 8.717627 3.542437 8.381071 9.533318 9.345323 2.143640 1.095493 6.049615 8.420476 6.416287 5.886354 8.759044 8.344027 6.079013 7.466325 3.857926 5.048154 10.256030 8.956178 5.505917 4.121579 3.751576 8.551388 10.147594 2.482752 11.253866 0.000000 8.460006 6.458285 10.264843 9.635952 3.980668 6.558423 6.406575 5.198677 8.016497 5.577497 6.743725 7.768158 5.507458 4.086445 6.276108 8.915098 9.115824 7.838112 2.811441 7.020523 8.448677 8.042737 2.145309 1.097530 5.421509 8.223435 5.994578 5.866563 8.021710 7.910707 4.739891 6.325282 3.533947 4.069304 9.888557 8.840584 5.530380 3.492771 2.460575 7.038947 8.742416 3.118548 10.100201 1.867825 0.000000 0.3930738 0.2011450 0.1624226 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= 272 272 273 273 273 MxSgAt= 45 MxSgA2= 45. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17391 NPrTT= 88977 LenC2= 15650 LenP2D= 50434. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 3.20D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 274 274 274 274 274 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1090.36841154296 -1090.51395050790 -0.145538964936 -1090.67736117203 -0.163410664127 -1089.73486005875 0.942501113277 -1090.67546073253 -0.940600673782 -1090.78361155531 -0.108150822776 -1090.78422256680 -0.000611011491 -1090.78448530819 -0.000262741389 -1090.78449813645 -0.000012828265 -1090.78446230021 0.000035836239 -1090.78446287419 -0.000000573978 -1090.78446324043 -0.000000366234 -1090.78446430300 -0.000001062570 -1090.78446436956 -0.000000066568 -1090.78446437277 -0.000000003211 -1090.78446437383 -0.000000001057 -1090.78446437383 0.000000000001 -1090.78446437387 -0.000000000039 -1090.78446437 18 1.087067136667e+03 -7.053877059627e+03 2.622017289734e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=807739396. IVT= 262288 IEndB= 262288 NGot= 2818572288 MDV= 2022165345 LenX= 2022165345 LenY= 2022085380 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= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.77580267e+00 -4.94058644e-01 1.52323540e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 8 8 8 8 7 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 0.011579435 0.001019994 -0.026133766 0.006252389 0.010551224 -0.029473030 0.034349661 -0.003964958 -0.002400143 0.026098650 0.003171252 -0.023477139 0.002082057 0.010174219 0.001325283 -0.003400187 0.002045626 -0.009337746 0.000225921 -0.006197614 0.015707560 0.002945775 -0.012240721 -0.006557142 -0.002862075 0.025848575 -0.005319790 -0.005428078 0.006218444 -0.001059215 -0.009429806 -0.003307717 0.015698115 -0.002458706 -0.006443277 0.003017015 0.002992224 0.007176095 0.002289120 0.011520724 0.004724531 -0.009260819 -0.009865559 0.002820504 0.001001369 0.000387362 -0.003202608 0.002262891 -0.016547479 0.013824857 0.005264586 -0.002028684 -0.001364397 -0.000367348 -0.005386518 0.006931286 0.000608110 0.007129176 -0.013030236 0.003805851 -0.006698863 -0.012214473 0.012882117 -0.015216490 -0.001338246 0.011861705 0.000171229 0.004794567 0.002580040 -0.007230841 -0.008158960 -0.005505248 -0.003526459 0.003571177 0.005665867 0.001373112 0.001246114 -0.006945982 0.004865498 -0.004430763 -0.000857312 -0.001586380 0.006448774 0.000667451 0.002342002 -0.005522460 0.003573631 -0.006327713 0.002587453 0.004809966 -0.008961582 -0.002298603 0.001409235 -0.000227150 0.001227156 0.008345587 -0.007915381 0.000453587 0.000692997 0.003218293 -0.013459599 0.002372641 0.005972711 0.002709632 0.000806498 -0.006229145 0.005572910 -0.003568867 -0.010794484 0.007589728 0.008245493 0.001486677 0.005637641 0.008101792 -0.001250685 -0.015083370 0.003284765 -0.002117855 -0.003671338 0.004870387 0.004476703 -0.005875907 0.001047342 0.001198850 0.008979618 -0.001197762 0.009384667 -0.012827979 0.002812947 -0.006321748 -0.002273324 -0.004930103 0.001758752 -0.008418413 0.001381049 0.034349661 0.008751533 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1090.82005482582 -1090.82007602364 -0.000021197820 -1090.82007587990 0.000000143738 -1090.82007610548 -0.000000225577 -1090.82007613824 -0.000000032761 -1090.82007614206 -0.000000003824 -1090.82007614247 -0.000000000406 -1090.82007614253 -0.000000000066 -1090.82007614250 0.000000000030 -1090.82007614 9 1.085556700362e+03 -6.989051914529e+03 2.590453520600e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=807739396. IVT= 262288 IEndB= 262288 NGot= 2818572288 MDV= 2022165345 LenX= 2022165345 LenY= 2022085380 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= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.792807 -18.789651 -18.755884 -18.747067 -14.016565 -9.988055 -9.971882 -9.967055 -9.965718 -9.956807 -9.949216 -9.942101 -9.932082 -9.929937 -9.920345 -9.917985 -9.917167 -9.915385 -9.909585 -9.909042 -9.908625 -9.907237 -9.905052 -9.902916 -0.978084 -0.967265 -0.947447 -0.929202 -0.857936 -0.794284 -0.763747 -0.728090 -0.727041 -0.711137 -0.686639 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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 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 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 O 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 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S 1.13246 0.85918 0.95742 0.92035 1.22701 0.97256 1.18931 0.38302 0.20103 0.36235 1.13234 0.85940 0.93953 0.94039 1.06416 1.11019 1.26596 0.29287 0.38569 0.47117 1.13257 0.85910 0.98233 0.85841 1.06782 1.13011 1.16101 0.20368 0.38064 0.38653 1.13232 0.85941 0.95091 0.89888 1.08729 1.13805 1.22604 0.32957 0.32875 0.45176 1.15940 0.83086 0.82150 0.78693 0.90962 1.15594 0.94045 0.08454 0.36282 0.09783 1.17430 0.81370 0.71398 0.60009 0.86419 0.86737 0.87226 -0.06548 0.01068 -0.03766 1.17446 0.81374 0.72869 0.56768 0.85379 0.79124 0.85921 -0.07500 0.00350 0.03172 1.17440 0.81389 0.72062 0.66167 0.85031 0.88317 0.83958 0.11281 0.14433 0.06031 1.17448 0.81376 0.73727 0.68775 0.82517 0.77733 0.93771 0.07138 0.04176 0.21493 1.17426 0.81404 0.71979 0.67056 0.86666 0.92195 0.88040 0.07646 0.22537 0.16798 1.17427 0.81365 0.74046 0.44792 0.88140 0.87407 0.87981 0.03132 0.09626 0.08373 1.17425 0.81412 0.72084 0.67959 0.88324 0.90336 0.88827 0.12634 0.16859 0.15934 1.17423 0.81412 0.71707 0.68478 0.89239 0.88446 0.90551 0.17077 0.16420 0.20523 1.17431 0.81415 0.72670 0.66249 0.90294 0.88848 0.84437 0.12555 0.15584 0.11591 1.17432 0.81382 0.74819 0.40636 0.86384 0.88650 0.85675 0.03382 -0.10888 -0.04270 1.17424 0.81413 0.72362 0.67229 0.90857 0.89147 0.88995 0.12125 0.15281 0.16725 1.17468 0.81378 0.79415 0.36665 0.86631 0.78208 0.78680 0.02619 0.11678 0.10911 1.17433 0.81379 0.76392 0.31665 0.91153 0.85926 0.80408 0.08589 -0.00651 0.17076 1.17432 0.81416 0.73572 0.65291 0.80655 0.92842 0.90759 0.05334 0.19590 0.15065 1.17434 0.81406 0.74505 0.56639 0.87032 0.88644 0.86663 0.14010 0.13161 0.23164 1.17437 0.81394 0.76524 0.35810 0.78062 0.91019 0.86218 0.06014 0.06861 0.09184 1.17434 0.81411 0.74271 0.54910 0.88520 0.88677 0.85376 0.13642 0.17006 0.14928 1.17450 0.81408 0.76295 0.44788 0.83498 0.92850 0.80320 0.07641 0.07552 0.13686 1.17446 0.81427 0.75659 0.58922 0.86193 0.92195 0.82174 0.20841 0.17091 0.25383 0.51574 0.23473 0.51123 0.21429 0.51158 0.25320 0.51147 0.24604 0.51355 0.24494 0.51136 0.25962 0.51114 0.25992 0.51029 0.25147 0.51456 0.24513 0.51288 0.26220 0.50907 0.24603 0.50202 0.23967 0.46316 0.17757 0.51192 0.26775 0.51203 0.29257 0.51584 0.24854 0.51306 0.27105 0.51324 0.25358 0.48503 0.15744 0.51226 0.26584 0.51223 0.26724 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O O O O N 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 -0.204692 -0.461701 -0.162184 -0.402989 -0.149886 0.186576 0.250985 -0.261086 -0.281530 -0.517497 -0.022889 -0.517949 -0.612767 -0.410738 0.367977 -0.515591 0.163456 0.106297 -0.419553 -0.426577 0.114756 -0.361753 -0.054887 -0.573301 0.249531 0.274483 0.235216 0.242494 0.241506 0.229015 0.228946 0.238238 0.240311 0.224917 0.244901 0.258313 0.359267 0.220331 0.195400 0.235623 0.215891 0.233179 0.357536 0.221897 0.220529 0.00000 -2.19815132e+00 -1.33953210e+00 1.04630205e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.5871 -3.4048 2.6594 7.0627 -151.3024 -132.5030 -136.4039 -10.5295 7.8383 -3.8414 -11.2326 7.5667 3.6659 -10.5295 7.8383 -3.8414 -69.8983 -69.7286 -9.2568 54.4469 -82.9327 6.3214 -10.5325 11.1360 7.5671 -6.1968 -5852.8313 -2406.5900 -1079.5861 -273.5229 208.1940 -135.3509 -15.8803 -24.3650 3.1132 -1184.1289 -1151.0078 -579.7287 -15.9439 14.1112 39.4709 0 -1090.8200761 4.914E-9 1.694E-5 -8.3511793,5.6256752,2.7255041,-7.8284187,5.8275604,-2.856019 C01 [X(C19H21N1O4)] -2.1981513 -1.3395321 1.0463021 @ -0.000031536 0.000020172 0.000017640 0.000045994 -0.000015931 0.000010513 -0.000005784 -0.000013540 0.000012729 -0.000014238 0.000003797 0.000008741 0.000029207 -0.000004819 -0.000001062 -0.000037118 0.000013744 -0.000014943 0.000030990 0.000059583 -0.000016154 -0.000013872 -0.000052809 -0.000001526 0.000034947 -0.000050519 -0.000011842 0.000027231 0.000014935 -0.000029905 0.000008817 -0.000014887 0.000038289 -0.000008847 -0.000014811 0.000009672 -0.000008312 0.000054590 -0.000033890 -0.000015099 0.000007985 0.000021655 -0.000012868 -0.000007333 0.000000766 0.000003373 -0.000003167 0.000031184 0.000022075 0.000004824 -0.000019850 0.000017703 0.000014146 -0.000015462 -0.000011344 0.000015969 -0.000001665 0.000003302 -0.000007864 0.000000277 0.000010417 -0.000033912 0.000010577 -0.000028366 0.000010381 0.000010480 -0.000011765 0.000004005 -0.000015023 0.000003941 0.000014565 -0.000003335 -0.000001814 0.000018118 0.000001572 0.000006311 -0.000004769 0.000003392 -0.000001405 -0.000007565 0.000014220 0.000000383 -0.000003603 0.000017613 0.000001099 0.000004063 -0.000003886 0.000004155 0.000001532 -0.000007749 -0.000010459 0.000001111 0.000008639 -0.000003032 -0.000005617 0.000005413 0.000001537 0.000000695 -0.000008615 -0.000003430 -0.000004333 -0.000000377 0.000009128 -0.000002865 -0.000007719 0.000000707 -0.000005931 -0.000006398 -0.000032048 -0.000014020 -0.000019050 -0.000000709 0.000001162 -0.000004563 -0.000000328 -0.000001805 -0.000001481 -0.000007920 -0.000001001 0.000002718 -0.000003610 -0.000005657 0.000005194 0.000009273 0.000006555 -0.000003089 -0.000004397 -0.000012345 0.000012076 0.000001273 0.000007503 -0.000009246 -0.000003562 0.000009670 -0.000006531 306.2075999999998 AuxInfo=1/0/N:24,23,20,22,16,12,10,19,14,13,15,21,17,8,11,18,9,6,7,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,11.3,12.3,13.3,15.3,16.3,22.1/rA:45OOO1ONCCCCCC3CCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s6;s5s7;s1s6;s6;s6;s7;s8;s5s10;s11s13;s12;s3s9s16;s1s11;s5;s15;s4s18;s20s21;s19;s23;s8;s9;s10;s10;s12;s12;s13;s13;s14;s14;s16;s16;s2;s19;s19;s20;s22;s23;s4;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000004425 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C19H21NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 306.2075999999998 0 1 AuxInfo=1/0/N:24,23,20,22,16,12,10,19,14,13,15,21,17,8,11,18,9,6,7,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,11.3,12.3,13.3,15.3,16.3,22.1/rA:45OOO1ONCCCCCC3CCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s6;s5s7;s1s6;s6;s6;s7;s8;s5s10;s11s13;s12;s3s9s16;s1s11;s5;s15;s4s18;s20s21;s19;s23;s8;s9;s10;s10;s12;s12;s13;s13;s14;s14;s16;s16;s2;s19;s19;s20;s22;s23;s4;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11073.inp" -scrdir="/scratch/" chk=000004425-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 000004425 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 16 16 16 16 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000450 0.000107 0.030993 0.007590 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.423815e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2222.2215937686 282 660 282 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 45 45 45 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 306.2075999999998 AuxInfo=1/0/N:24,23,20,22,16,12,10,19,14,13,15,21,17,8,11,18,9,6,7,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,11.3,12.3,13.3,15.3,16.3,22.1/rA:45OOO1ONCCCCCC3CCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s6;s5s7;s1s6;s6;s6;s7;s8;s5s10;s11s13;s12;s3s9s16;s1s11;s5;s15;s4s18;s20s21;s19;s23;s8;s9;s10;s10;s12;s12;s13;s13;s14;s14;s16;s16;s2;s19;s19;s20;s22;s23;s4;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.687515 0.000000 2.801332 4.861860 0.000000 2.955011 7.244297 4.741645 0.000000 5.218491 2.664487 6.461297 7.059204 0.000000 2.437316 2.502622 3.716336 4.788255 2.900573 0.000000 3.828947 1.472847 4.223472 6.057083 2.432859 1.559843 0.000000 4.805119 2.442110 5.601070 6.528576 1.503400 2.500598 1.572015 0.000000 1.516666 3.298805 2.454382 4.376313 4.403869 1.559422 2.670458 3.956313 0.000000 3.194515 2.866576 5.004964 5.439203 2.498660 1.558500 2.532969 2.957906 2.576690 0.000000 2.336763 3.812350 3.978358 3.708927 3.488344 1.518161 2.507330 2.839786 2.348936 2.519231 0.000000 4.154637 2.402720 3.570936 6.200641 3.840744 2.565464 1.534546 2.619856 3.028530 3.907252 3.109189 0.000000 4.815781 3.881161 5.826224 5.811339 2.602253 3.037680 2.647330 1.566240 4.405982 3.666706 2.506724 3.247992 0.000000 4.453433 3.315906 6.268476 6.198072 1.494826 2.562659 2.948930 2.502448 3.944698 1.542395 3.046009 4.439689 3.120092 0.000000 3.670345 4.386654 5.070505 4.296253 3.415889 2.611960 2.988354 2.597517 3.694533 3.388520 1.399367 3.502506 1.524396 3.275496 0.000000 3.842219 2.898212 2.441981 6.189734 4.936305 2.976174 2.519120 3.963910 2.607576 4.310112 3.740997 1.553527 4.636682 5.264413 4.545656 0.000000 2.503144 3.619630 1.254166 4.928139 5.261537 2.615501 3.009098 4.450440 1.554400 3.940067 3.182011 2.538086 4.869346 5.158112 4.299794 1.523933 0.000000 1.413698 4.838543 3.552959 2.422550 4.778660 2.379097 3.657722 4.228126 2.313081 3.235944 1.402559 4.014929 3.829868 4.074125 2.473212 4.195854 3.150066 0.000000 6.605557 3.918033 7.897751 8.173707 1.487074 4.351934 3.791707 2.511948 5.877240 3.840080 4.714564 5.049831 3.218897 2.491288 4.299221 6.280682 6.705827 6.022921 0.000000 4.212715 5.792991 5.710915 3.789641 4.708015 3.849655 4.373945 3.953683 4.659731 4.557899 2.393754 4.683015 2.617837 4.417826 1.418910 5.621477 5.193270 2.813537 5.398725 0.000000 2.532504 6.156088 4.446599 1.401515 5.786266 3.717252 4.878033 5.195484 3.682780 4.454074 2.437805 5.106493 4.413004 5.047077 2.895524 5.367622 4.316034 1.408796 6.862238 2.487212 0.000000 3.768074 6.525547 5.450185 2.496610 5.717936 4.259102 5.131539 5.045759 4.645217 4.969218 2.757653 5.355269 3.898220 5.152776 2.462209 5.964830 5.196777 2.412267 6.556321 1.417442 1.424052 0.000000 7.455856 4.563042 8.859626 9.188179 2.489238 5.263058 4.824255 3.821711 6.685856 4.380958 5.842702 6.184755 4.684873 3.077569 5.622447 7.243806 7.639945 7.051930 1.516042 6.715864 7.955769 7.770839 0.000000 8.319034 5.859731 9.972854 9.814723 3.633224 6.295593 6.042179 4.975858 7.710962 5.258174 6.725244 7.434387 5.592916 3.868055 6.424862 8.498073 8.781164 7.852655 2.544963 7.349022 8.626833 8.364415 1.355856 0.000000 5.770449 2.658648 6.191169 7.506233 2.095173 3.458488 2.173110 1.108326 4.798587 3.942403 3.851015 2.805214 2.179024 3.417125 3.482749 4.242555 5.044810 5.226718 2.630342 4.748215 6.164835 5.928741 3.912970 5.132591 0.000000 2.105363 3.438638 2.948374 5.055037 4.758104 2.237106 3.263946 4.590148 1.104235 2.675121 3.290294 3.773513 5.260165 4.191610 4.642860 3.129016 2.181991 3.191986 6.230968 5.639346 4.530559 5.582968 6.814857 7.814472 5.398765 0.000000 2.871349 3.913553 5.164397 4.883482 3.444733 2.192922 3.498297 3.914692 2.754864 1.105402 2.738644 4.737829 4.333737 2.175451 3.714814 4.973774 4.282882 3.007767 4.655215 4.629141 4.088107 4.760452 5.101158 5.780872 4.955861 2.742946 0.000000 3.754055 2.540159 5.194564 6.297345 2.839436 2.177992 2.795829 3.450350 2.843517 1.106163 3.464987 4.139396 4.477773 2.183408 4.383886 4.322032 4.093583 4.108289 4.146203 5.615032 5.406505 6.019732 4.408999 5.351438 4.252372 2.556967 1.787729 0.000000 4.093269 3.383464 3.581561 5.641950 4.253451 2.868123 2.191555 2.865143 3.322649 4.326326 2.832644 1.105695 2.914546 4.759498 2.976195 2.193934 2.785429 3.663827 5.372210 3.940941 4.520176 4.605921 6.659583 7.832545 3.124176 4.268345 5.025171 4.791371 0.000000 5.252097 2.580023 4.458205 7.264029 4.103765 3.510218 2.158901 2.876591 4.063929 4.677752 4.092426 1.104759 3.649778 5.002803 4.262619 2.184495 3.487787 5.089540 5.109277 5.441133 6.137336 6.257458 6.219530 7.519946 2.615764 4.697240 5.612048 4.788074 1.790939 0.000000 5.631760 4.615703 6.887347 6.383284 2.714816 3.875533 3.557892 2.192116 5.322395 4.151441 3.310567 4.306000 1.108715 3.213855 2.184182 5.711189 5.924991 4.571105 2.821061 2.920028 4.991765 4.279751 4.281133 4.993447 2.637230 6.108190 4.746922 4.981984 4.008216 4.605038 0.000000 5.385630 4.322093 5.937595 6.229352 3.470677 3.742407 3.084866 2.179815 4.937919 4.617994 3.172475 3.176490 1.109216 4.182294 2.154151 4.647168 5.072700 4.388615 3.960754 2.938827 4.858130 4.232378 5.465729 6.413433 2.331242 5.868705 5.317043 5.357114 2.628806 3.377344 1.764606 0.000000 5.242391 3.931048 7.152268 6.991931 2.112346 3.512165 3.884646 3.434043 4.751276 2.182624 4.088389 5.411085 4.125981 1.104298 4.330837 6.152963 6.041593 4.990697 2.645681 5.384419 5.930390 6.065941 2.647651 3.209415 4.200456 4.790496 2.578464 2.450783 5.817257 5.904409 4.046025 5.183517 0.000000 4.461228 4.193647 6.517268 5.668487 2.160886 2.926587 3.493211 2.824737 4.291167 2.192223 2.824415 4.838848 2.838820 1.114316 2.754994 5.756409 5.511075 3.782133 2.825573 3.648806 4.487020 4.390993 3.600766 4.150554 3.798650 4.709193 2.445888 3.097989 4.910627 5.472717 2.733811 3.947733 1.784690 0.000000 4.585569 3.862722 2.549218 6.669144 5.913438 4.013833 3.496018 4.817348 3.529415 5.398865 4.578895 2.217126 5.353449 6.320267 5.269853 1.103003 2.142522 4.916992 7.194280 6.210291 5.940997 6.502695 8.209455 9.483778 4.953659 4.049610 6.029636 5.421118 2.573384 2.533451 6.446265 5.164180 7.231650 6.760785 0.000000 4.338241 2.465836 3.109242 6.962004 4.912065 3.255269 2.693762 4.191640 2.910695 4.289457 4.358826 2.161312 5.170537 5.280887 5.228321 1.108172 2.160447 4.874066 6.247898 6.423110 6.156571 6.810933 7.017078 8.298978 4.392128 3.061287 5.021721 4.019396 3.085261 2.499117 6.177104 5.290865 6.028256 5.959632 1.796734 0.000000 5.141500 1.009877 5.721704 7.591386 1.971002 2.820913 1.961503 2.295060 3.882744 2.687911 4.056084 3.197374 3.824845 2.742150 4.479652 3.873830 4.469233 5.178327 3.102763 5.893239 6.451059 6.718508 3.585647 4.880369 2.516098 3.962892 3.773988 2.331705 4.057410 3.317750 4.342232 4.416715 3.182759 3.721188 4.851098 3.466762 0.000000 7.175927 4.001872 8.128516 8.769365 2.098426 4.828125 3.930283 2.584403 6.329872 4.596371 5.196208 4.948715 3.333472 3.415235 4.668061 6.281450 6.933460 6.572668 1.109070 5.775505 7.414255 7.033304 2.150295 3.199877 2.223429 6.746142 5.512709 4.837187 5.274483 4.777139 2.988469 3.787236 3.687619 3.757848 7.088278 6.251314 3.286932 0.000000 6.772474 4.779549 8.284840 7.948051 2.172467 4.719386 4.368700 2.951362 6.271246 4.227633 4.739723 5.570909 3.096020 2.751895 4.082296 6.868346 7.157900 5.997371 1.116245 4.949425 6.630481 6.139858 2.159069 2.658438 3.202343 6.725810 4.867981 4.754953 5.690848 5.721614 2.359022 3.867501 2.937661 2.630905 7.763444 6.979520 4.047116 1.790013 0.000000 5.307434 6.489250 6.674679 4.666171 5.157180 4.779810 5.085946 4.395043 5.696739 5.420335 3.400731 5.344774 2.876589 5.032946 2.188373 6.431857 6.154307 3.908682 5.582060 1.095983 3.466071 2.172970 6.945117 7.486469 5.027105 6.681635 5.551627 6.471986 4.543624 5.954301 2.870183 2.983400 5.946565 4.190066 6.957420 7.243809 6.519139 5.857008 4.979353 0.000000 4.687499 7.614041 6.289047 2.744860 6.711298 5.356155 6.207709 6.047213 5.679454 6.019233 3.856030 6.362644 4.787536 6.133719 3.449896 6.960332 6.166318 3.408720 7.442228 2.175356 2.176094 1.098431 8.658246 9.160765 6.885297 6.600470 5.739866 7.079959 5.540591 7.231654 5.039509 5.020837 6.998394 5.288538 7.420008 7.846589 7.795157 7.908004 6.920113 2.485589 0.000000 7.574775 4.194083 8.767226 9.596609 2.762187 5.334887 4.787232 4.062583 6.637304 4.447651 6.169311 6.119185 5.205517 3.429900 6.139822 7.034465 7.524706 7.357435 2.219330 7.351399 8.398347 8.359555 1.100117 2.132458 4.056722 6.633026 5.246405 4.205524 6.756744 6.078215 4.996693 5.938076 2.964585 4.203927 7.992965 6.647729 3.191649 2.600593 3.118966 7.679527 9.310840 0.000000 3.930221 8.079472 5.558998 0.989543 7.729298 5.628208 6.826396 7.162877 5.318751 6.272214 4.416483 6.920955 6.273923 6.891857 4.759546 6.999087 5.797125 3.252834 8.747836 3.972024 1.980595 2.563417 9.806644 10.369319 8.113374 6.033782 5.718369 7.181933 6.256942 7.949664 6.756750 6.620005 7.683340 6.249586 7.415984 7.827235 8.402075 9.326571 8.418480 4.673876 2.390461 10.290474 0.000000 9.076443 6.511044 10.738357 10.672189 4.523123 7.096151 6.867370 5.921120 8.435451 5.945127 7.639399 8.281783 6.640512 4.675188 7.438351 9.255752 9.539002 8.717628 3.542437 8.381071 9.533319 9.345323 2.143640 1.095493 6.049615 8.420476 6.416287 5.886354 8.759044 8.344028 6.079013 7.466325 3.857926 5.048155 10.256030 8.956178 5.505918 4.121579 3.751576 8.551389 10.147594 2.482752 11.253866 0.000000 8.460006 6.458285 10.264842 9.635952 3.980668 6.558423 6.406574 5.198676 8.016497 5.577497 6.743725 7.768158 5.507458 4.086445 6.276108 8.915098 9.115824 7.838112 2.811441 7.020523 8.448677 8.042737 2.145309 1.097529 5.421509 8.223434 5.994577 5.866562 8.021710 7.910707 4.739891 6.325281 3.533946 4.069304 9.888556 8.840584 5.530380 3.492771 2.460575 7.038947 8.742416 3.118547 10.100201 1.867825 0.000000 C19H21NO4 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 0 306.2075999999998 AuxInfo=1/0/N:24,23,20,22,16,12,10,19,14,13,15,21,17,8,11,18,9,6,7,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,11.3,12.3,13.3,15.3,16.3,22.1/rA:45OOO1ONCCCCCC3CCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s6;s5s7;s1s6;s6;s6;s7;s8;s5s10;s11s13;s12;s3s9s16;s1s11;s5;s15;s4s18;s20s21;s19;s23;s8;s9;s10;s10;s12;s12;s13;s13;s14;s14;s16;s16;s2;s19;s19;s20;s22;s23;s4;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3930738 0.2011450 0.1624226 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= 17391 NPrTT= 88977 LenC2= 15650 LenP2D= 50434. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 3.20D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 274 274 274 274 274 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1090.43538460239 -1090.56696971380 -0.131585111411 -1090.69837387051 -0.131404156712 -1089.80770440581 0.890669464701 -1090.72698668499 -0.919282279182 -1090.81838469366 -0.091398008671 -1090.81950409964 -0.001119405979 -1090.81981946519 -0.000315365543 -1090.81983955901 -0.000020093826 -1090.81984599413 -0.000006435123 -1090.81996896904 -0.000122974910 -1090.81997010037 -0.000001131331 -1090.81996959383 0.000000506547 -1090.81997037958 -0.000000785755 -1090.81997040177 -0.000000022189 -1090.81997040540 -0.000000003631 -1090.81997040570 -0.000000000295 -1090.81997040566 0.000000000035 -1090.81997040566 -0.000000000001 -1090.81997041 19 1.085557257395e+03 -6.989051981058e+03 2.590453159489e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=807738172. IVT= 261064 IEndB= 261064 NGot= 939524096 MDV= 143118377 LenX= 143118377 LenY= 143038412 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= 39903 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523360 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=807490384. 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= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.70D-14 1.00D-09 XBig12= 3.67D+02 6.76D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.70D-14 1.00D-09 XBig12= 1.45D+02 2.20D+00. 135 vectors produced by pass 2 Test12= 1.70D-14 1.00D-09 XBig12= 4.32D-01 4.49D-02. 135 vectors produced by pass 3 Test12= 1.70D-14 1.00D-09 XBig12= 2.56D-04 9.95D-04. 95 vectors produced by pass 4 Test12= 1.70D-14 1.00D-09 XBig12= 3.40D-08 1.25D-05. 10 vectors produced by pass 5 Test12= 1.70D-14 1.00D-09 XBig12= 3.79D-12 2.32D-07. 3 vectors produced by pass 6 Test12= 1.70D-14 1.00D-09 XBig12= 2.18D-15 3.66D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 648 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 212.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 253.089 -4.641 212.342 -3.817 -10.109 170.958 429.845 -12.339 383.935 -40.346 -38.996 334.210 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6682.100S 2017-04-14T23:48:30.000+02:00 -18.79280 -18.78966 -18.75589 -18.74708 -14.01656 -9.98805 -9.97189 -9.96704 -9.96572 -9.95682 -9.94920 -9.94210 -9.93207 -9.92994 -9.92035 -9.91799 -9.91716 -9.91539 -9.90958 -9.90905 -9.90863 -9.90722 -9.90506 -9.90291 -0.97809 -0.96727 -0.94745 -0.92921 -0.85794 -0.79429 -0.76375 -0.72809 -0.72704 -0.71113 -0.68664 -0.67079 -0.66646 -0.63805 -0.61847 -0.59353 -0.57032 -0.55984 -0.54963 -0.54304 -0.51456 -0.50726 -0.49104 -0.47372 -0.45599 -0.45102 -0.44866 -0.43910 -0.43076 -0.42600 -0.41433 -0.40807 -0.39881 -0.39703 -0.39140 -0.38673 -0.38441 -0.37906 -0.37035 -0.36330 -0.35858 -0.34694 -0.34565 -0.34112 -0.33814 -0.33018 -0.32714 -0.32098 -0.31500 -0.30645 -0.30177 -0.29685 -0.29206 -0.29095 -0.28544 -0.27376 -0.26835 -0.24450 -0.22261 -0.20746 -0.19659 -0.19365 -0.18008 -0.07057 -0.04357 -0.03721 -0.02667 0.02588 0.04635 0.06067 0.06377 0.07684 0.08522 0.08622 0.09154 0.09359 0.10203 0.10673 0.10846 0.10991 0.11256 0.11706 0.12220 0.13380 0.13661 0.14163 0.14647 0.14920 0.15323 0.15533 0.16068 0.16286 0.16741 0.17279 0.17451 0.17959 0.18853 0.19170 0.19481 0.19927 0.20585 0.20870 0.21168 0.22123 0.22614 0.22994 0.23896 0.24459 0.25079 0.25719 0.26232 0.27617 0.28064 0.28588 0.28818 0.29250 0.29657 0.30796 0.30892 0.31501 0.32342 0.32554 0.33201 0.33513 0.33883 0.35064 0.35443 0.35715 0.36016 0.36628 0.37098 0.37824 0.38276 0.38460 0.38743 0.40261 0.40639 0.41332 0.41668 0.42425 0.43537 0.44742 0.45007 0.46014 0.46481 0.46644 0.48181 0.48862 0.49687 0.49992 0.50412 0.51805 0.52027 0.53483 0.53831 0.54156 0.54715 0.56098 0.56895 0.57602 0.59502 0.60151 0.61460 0.63019 0.63320 0.63680 0.66750 0.67648 0.69334 0.70044 0.71125 0.72248 0.73231 0.74499 0.76050 0.77368 0.78251 0.80246 0.82832 0.83425 0.84421 0.85259 0.85501 0.87530 0.88296 0.89314 0.90411 0.92048 0.93284 0.94216 0.95874 0.96549 0.96999 0.97817 0.98698 1.00291 1.01095 1.02539 1.03240 1.04052 1.05734 1.06393 1.07980 1.09278 1.10815 1.10916 1.13136 1.14115 1.14371 1.14674 1.17126 1.17683 1.18062 1.19070 1.19427 1.21762 1.22599 1.24308 1.26153 1.28924 1.30798 1.33771 1.36168 1.37223 1.39716 1.42307 1.44743 1.46439 1.59158 1.64424 1.69244 1.74782 1.81627 1.86238 22.31267 22.40801 22.45338 22.52624 22.57016 22.57710 22.60090 22.61208 22.61955 22.63182 22.64805 22.67205 22.67535 22.68579 22.70267 22.71550 22.73065 22.77299 22.82732 31.54540 41.52296 41.54418 41.57462 41.61111 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O O O O N 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 -0.204661 -0.461848 -0.162176 -0.402974 -0.149940 0.187170 0.250830 -0.260394 -0.281630 -0.517813 -0.022959 -0.517740 -0.613071 -0.410668 0.367970 -0.515834 0.163526 0.106256 -0.419675 -0.426736 0.114881 -0.361717 -0.054884 -0.573306 0.249436 0.274442 0.235252 0.242535 0.241462 0.228980 0.228952 0.238239 0.240276 0.224863 0.244909 0.258339 0.359265 0.220365 0.195435 0.235620 0.215884 0.233182 0.357520 0.221900 0.220536 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 O O N C C C C C C C C C C C C C C C C C C C -0.204661 -0.102583 -0.162176 -0.045454 -0.149940 0.187170 0.250830 -0.010958 -0.007188 -0.040026 -0.022959 -0.047297 -0.145881 0.054471 0.367970 -0.012586 0.163526 0.106256 -0.003874 -0.191116 0.114881 -0.145832 0.178299 -0.130871 0.00000 -2.13148369e+00 -1.45363638e+00 1.03149231e+00 2.53089471e+02 -4.64144667e+00 2.12341875e+02 -3.81651356e+00 -1.01092501e+01 1.70958062e+02 -13.9901 -11.3140 -3.3494 -0.0004 0.0007 0.0008 35.4031 49.0785 63.0452 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 35.2579 49.0455 63.0219 76.7100 95.4670 109.8330 145.7894 159.0920 207.9747 218.7652 237.1064 242.5577 262.5700 267.4095 272.4922 306.2524 324.5267 335.2528 335.5577 346.6904 351.3380 397.4849 406.4739 411.0289 453.2256 459.7060 480.6666 504.2683 521.9453 545.8365 560.2873 573.0883 579.6989 589.9934 607.6317 612.2328 648.1520 678.7596 689.5620 715.7216 741.8923 760.8742 771.4671 781.0523 803.4962 815.5592 829.8909 863.4742 895.7631 900.2651 913.7622 924.0308 931.8841 942.8466 954.0914 960.2761 978.3934 984.0180 1004.6656 1013.9018 1019.1345 1045.3385 1051.7957 1072.3373 1087.8815 1094.2169 1110.2612 1120.6985 1130.3432 1144.7245 1151.9383 1168.6722 1178.3396 1181.2162 1196.8779 1204.7165 1225.2866 1227.5207 1233.8762 1243.7616 1259.9682 1261.7194 1267.8207 1276.7250 1280.7988 1293.2354 1301.9420 1310.4958 1326.1006 1332.9543 1340.3157 1357.1017 1370.7865 1387.3648 1408.3909 1427.5537 1436.7552 1441.4763 1455.6228 1458.0918 1462.1610 1463.1704 1480.5028 1491.6818 1623.5633 1637.6559 1645.1306 1658.8142 2892.8727 2915.0028 2965.8410 2993.4422 2994.1888 2998.3538 3000.1590 3003.7629 3009.0058 3046.7071 3049.5626 3061.5089 3065.9915 3082.1539 3086.4725 3102.1085 3109.6917 3139.7579 3198.7672 3231.3981 3578.9155 6.3911 5.3692 3.5534 4.6458 2.6010 3.6410 4.0035 3.2802 3.4781 3.2146 4.4575 5.4572 2.8818 5.2702 3.8818 3.7823 1.1754 3.2980 3.9004 3.3143 3.4664 3.5761 3.5564 2.4445 3.4497 4.9357 4.0133 3.4545 2.9388 3.8896 3.1577 3.7459 4.4136 4.2861 3.5947 4.9529 2.0804 3.7273 3.9081 1.3642 4.2019 2.6398 2.3082 1.8554 2.6588 3.5534 3.1675 2.6489 3.6732 1.5186 1.4557 2.3873 2.6478 3.0902 1.6511 1.8409 2.6344 2.1605 1.7156 1.4909 2.7394 2.0517 2.3268 4.0756 2.4612 2.2422 2.6180 2.7672 2.1213 1.9409 1.5947 1.8579 2.2402 2.1464 1.3853 1.5681 1.3724 1.4134 1.5501 1.5277 1.8077 1.7086 1.6460 1.2421 1.9582 1.6923 1.5034 1.4322 1.3855 1.3637 1.5528 1.3246 1.5318 1.5603 7.0572 1.2070 3.3198 1.1044 1.1163 1.1187 1.0999 1.1120 1.0855 3.4974 8.7315 10.7256 8.1636 4.7142 1.0667 1.0705 1.0613 1.0625 1.0909 1.0641 1.0803 1.0667 1.0920 1.0897 1.0850 1.1030 1.1025 1.0997 1.0611 1.0932 1.0874 1.0952 1.1143 1.0637 1.0662 0.0047 0.0076 0.0083 0.0161 0.0140 0.0259 0.0501 0.0489 0.0886 0.0906 0.1476 0.1892 0.1171 0.2220 0.1698 0.2090 0.0729 0.2184 0.2588 0.2347 0.2521 0.3329 0.3462 0.2433 0.4175 0.6146 0.5463 0.5176 0.4717 0.6828 0.5840 0.7249 0.8739 0.8790 0.7820 1.0938 0.5149 1.0118 1.0949 0.4117 1.3626 0.9004 0.8094 0.6669 1.0114 1.3925 1.2853 1.1636 1.7365 0.7252 0.7161 1.2009 1.3548 1.6185 0.8855 1.0002 1.4858 1.2326 1.0203 0.9030 1.6764 1.3209 1.5166 2.7612 1.7161 1.5817 1.9014 2.0477 1.5969 1.4985 1.2468 1.4951 1.8327 1.7645 1.1692 1.3409 1.2139 1.2548 1.3904 1.3924 1.6908 1.6025 1.5589 1.1929 1.8926 1.6676 1.5014 1.4491 1.4355 1.4276 1.6435 1.4374 1.6958 1.7694 8.2476 1.4493 4.0376 1.3520 1.3936 1.4013 1.3855 1.4026 1.4019 4.5851 13.5606 16.9479 13.0176 7.6427 5.2598 5.3595 5.5003 5.6094 5.7620 5.6363 5.7290 5.6707 5.8254 5.9597 5.9453 6.0909 6.1060 6.1548 5.9559 6.1984 6.1957 6.3609 6.7175 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