Gaussian 09 GINC-KIMIK2031 CBGUSER 000191115 EM64L-G09RevD.01 23-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 312.1955999999998 0 1 AuxInfo=1/0/N:22,23,12,10,19,21,11,15,16,17,13,9,24,18,20,14,8,7,6,5,4,2,3,1/E:(1,2)/CRV:13.3,14.3,15.3,16.3,21.1,22.1,23.1,24.1/rA:50O1O1O1O1NNNNCCCCCC3CCCC3CC3CCCC3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5;s9;s5;s10s11;s6;s1s5s13;s13;s15;s7;s2s8s9;s17;s3s6s17;s19;s16;s16;s4s7s21;s9;s10;s10;s11;s11;s12;s12;s13;s15;s15;s16;s17;s6;s19;s19;s21;s21;s7;s22;s22;s22;s23;s23;s23;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14994.inp" -scrdir="/scratch/" chk=000191115.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000191115 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 16 16 16 16 14 14 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 15 15 15 16 16 16 17 17 17 19 19 19 21 21 21 22 22 22 23 23 23 14 18 20 24 9 11 14 13 20 37 17 24 42 18 49 50 10 18 25 12 26 27 12 28 29 30 31 14 15 32 16 33 34 22 23 35 19 20 36 21 38 39 24 40 41 43 44 45 46 47 48 1.2314 1.2193 1.2208 1.209 1.4903 1.4935 1.3812 1.4793 1.3911 1.02 1.4801 1.4131 1.0205 1.3856 1.0189 1.0086 1.5399 1.5501 1.1217 1.5391 1.1105 1.1037 1.5385 1.1118 1.1109 1.1031 1.1075 1.5433 1.538 1.1306 1.5459 1.1081 1.1086 1.534 1.5312 1.1193 1.5537 1.5406 1.1231 1.5355 1.1057 1.104 1.5206 1.1062 1.1066 1.0949 1.0964 1.0955 1.1018 1.0963 1.0932 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 11 13 13 20 17 17 24 18 18 49 5 5 5 10 10 18 9 9 9 12 12 26 5 5 5 12 12 28 10 10 10 11 11 30 6 6 6 14 14 15 1 1 5 13 13 13 16 16 33 15 15 15 22 22 23 7 7 7 19 19 20 2 2 8 17 17 17 21 21 38 3 3 6 19 19 19 24 24 40 16 16 16 43 43 44 16 16 16 46 46 47 4 4 7 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 11 14 14 20 37 37 24 42 42 49 50 50 10 18 25 18 25 25 12 26 27 26 27 27 12 28 29 28 29 29 11 30 31 30 31 31 14 15 32 15 32 32 5 13 13 16 33 34 33 34 34 22 23 35 23 35 35 19 20 36 20 36 36 8 9 9 21 38 39 38 39 39 6 17 17 24 40 41 40 41 41 43 44 45 44 45 45 46 47 48 47 48 48 7 21 21 111.8267 122.1175 125.6714 120.3756 116.0277 123.2907 112.3382 118.2025 121.6631 122.3053 119.6836 116.8155 105.0882 110.1898 109.8701 110.9251 111.7409 108.9798 106.5294 110.9507 110.5959 110.7303 111.2249 106.8659 105.7526 110.0991 109.7729 111.5751 111.5775 108.0587 106.8061 111.3348 110.0625 111.5031 110.5828 106.5956 106.6838 112.0599 108.1651 108.9051 111.2941 109.7181 120.4411 121.2698 118.2695 112.8644 109.2934 110.0516 109.6048 109.204 105.563 109.3371 111.8638 108.2087 110.7901 108.3498 108.1867 105.5814 110.2473 108.3795 113.3196 110.8938 108.3115 121.0475 123.4124 115.4456 106.355 111.8691 110.5378 110.6101 111.2172 106.3284 121.422 122.9662 115.556 106.2564 112.4231 112.3423 110.0008 110.0343 105.8247 111.8721 111.0035 111.922 107.2096 107.5893 106.9802 111.2823 111.1739 112.3456 106.4323 108.1883 107.1385 123.167 128.0941 108.6662 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 14 14 14 9 9 9 14 14 14 9 9 11 11 20 20 20 37 37 37 13 13 37 37 24 24 24 42 42 42 17 17 42 42 49 49 50 50 5 5 5 18 18 18 25 25 25 5 5 10 10 25 25 9 9 9 26 26 26 27 27 27 5 5 5 28 28 28 29 29 29 6 6 15 15 32 32 6 6 6 14 14 14 32 32 32 13 13 13 33 33 33 34 34 34 15 15 15 23 23 23 35 35 35 15 15 15 22 22 22 35 35 35 7 7 7 20 20 20 36 36 36 7 7 19 19 36 36 17 17 17 38 38 38 39 39 39 19 19 40 40 41 41 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 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 9 9 9 9 9 9 11 11 11 11 11 11 14 14 14 14 13 13 13 13 13 13 20 20 20 20 17 17 17 17 17 17 24 24 24 24 18 18 18 18 10 10 10 10 10 10 10 10 10 18 18 18 18 18 18 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 24 24 24 24 24 24 10 18 25 10 18 25 12 28 29 12 28 29 1 13 1 13 14 15 32 14 15 32 3 17 3 17 19 20 36 19 20 36 4 21 4 21 2 9 2 9 12 26 27 12 26 27 12 26 27 2 8 2 8 2 8 11 30 31 11 30 31 11 30 31 10 30 31 10 30 31 10 30 31 1 5 1 5 1 5 16 33 34 16 33 34 16 33 34 22 23 35 22 23 35 22 23 35 43 44 45 43 44 45 43 44 45 46 47 48 46 47 48 46 47 48 21 38 39 21 38 39 21 38 39 3 6 3 6 3 6 24 40 41 24 40 41 24 40 41 4 7 4 7 4 7 -13.2615 106.2933 -133.6165 159.9965 -80.4487 39.6415 1.467 122.1354 -119.0274 -171.5026 -50.8342 68.003 5.0598 -176.535 177.3502 -4.2446 -127.0376 113.8574 -7.2137 46.8162 -72.2887 166.6402 -3.7344 178.9074 -177.1254 5.5164 -4.9559 117.7882 -123.8241 -154.7599 -32.0158 86.3719 -173.9956 8.8795 -25.3792 157.4959 173.0156 -10.4032 5.9122 -177.5066 19.6573 140.2542 -101.3365 -99.4062 21.1906 139.6 138.7676 -100.6355 17.7738 -109.3956 74.1135 6.5512 -169.9397 129.9782 -46.5128 -19.1469 -141.0879 100.9375 -139.8852 98.1737 -19.8008 101.4437 -20.4973 -138.4719 11.0436 132.8785 -108.706 -108.659 13.1759 131.5914 130.3537 -107.8113 10.6042 -30.7196 150.8891 90.4169 -87.9744 -148.5022 33.1065 -64.6208 173.1419 57.6505 177.5903 55.353 -60.1384 55.5498 -66.6875 177.8211 179.055 -57.8429 61.237 -58.8826 64.2194 -176.7007 56.3094 179.4114 -61.5086 -57.4466 -177.158 63.3883 178.816 59.1047 -60.3491 60.2829 -59.4285 -178.8822 66.1242 -175.4221 -55.3626 -171.6007 -53.147 66.9124 -52.9688 65.4849 -174.4556 -0.8946 119.975 -121.739 -121.6545 -0.7849 117.5011 116.2881 -122.8424 -4.5563 5.6801 -177.0069 123.7646 -58.9224 -112.7492 64.5638 5.8463 126.2269 -114.5287 -115.829 4.5516 123.796 126.253 -113.3664 5.878 174.057 -9.0012 52.1213 -130.9369 -64.0858 112.856 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 300 300 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 50 50 50 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= 19306 NPrTT= 97602 LenC2= 16347 LenP2D= 50066. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 1.45D-03 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 300 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00147 0.00224 0.00251 0.00268 0.00317 0.00353 0.00391 0.00502 0.00529 0.00656 0.00704 0.00832 0.00932 0.00977 0.01060 0.01242 0.01349 0.01846 0.01891 0.02218 0.02577 0.02917 0.02980 0.03245 0.03304 0.03388 0.03551 0.03800 0.04333 0.04536 0.04656 0.04684 0.04787 0.04832 0.04919 0.05004 0.05082 0.05296 0.05323 0.05387 0.05419 0.05514 0.05571 0.05601 0.05716 0.05749 0.05880 0.06124 0.06332 0.06626 0.06721 0.06763 0.06809 0.06846 0.07235 0.07726 0.08154 0.08399 0.08658 0.09139 0.10440 0.10809 0.12485 0.13837 0.15010 0.15589 0.15782 0.15958 0.15999 0.16000 0.16001 0.16014 0.16027 0.16075 0.16233 0.16700 0.17018 0.17643 0.18385 0.19406 0.20072 0.21282 0.21931 0.22449 0.23863 0.24746 0.24939 0.24965 0.25201 0.25504 0.25915 0.26049 0.26498 0.26839 0.27373 0.27491 0.27764 0.27913 0.28293 0.28395 0.29075 0.29182 0.29273 0.29621 0.30900 0.31227 0.31255 0.31409 0.31640 0.32032 0.32167 0.32395 0.32482 0.32570 0.32735 0.32803 0.32819 0.32880 0.32988 0.33052 0.33199 0.33256 0.33343 0.33440 0.33636 0.34096 0.34115 0.34198 0.34278 0.34451 0.35536 0.40054 0.43209 0.44190 0.44270 0.46142 0.46587 0.47635 0.47879 0.53162 0.78201 0.91929 0.95338 0.99043 RFO step: Lambda=-2.22615988D-07. 1 2 3 0.00177586 0.00000138 0.00000000 0.00000100 0.00000063 0.00000063 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 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 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1.91349 1.95837 1.91901 1.97298 1.89013 2.15516 2.11712 2.01008 1.82260 1.98716 1.95939 1.91799 1.89686 1.87806 1.94766 1.93437 1.93581 1.88329 1.88177 1.87831 1.94621 1.92729 1.93521 1.86974 1.90672 1.87619 2.20372 2.21927 1.86015 -0.23165 1.87016 -2.33929 2.79246 -1.38892 0.68481 -0.17660 1.90000 -2.29107 3.08891 -1.11768 0.97444 0.07332 -3.10602 3.07959 -0.09974 -2.37620 1.82436 -0.28373 0.54501 -1.53762 2.63748 -0.07625 3.10867 -2.98260 0.20231 0.29274 2.47575 -1.74912 -2.75950 -0.57649 1.48182 3.13297 0.00142 -0.10086 3.05077 3.06957 -0.09149 0.02195 -3.13911 0.54305 2.63684 -1.52958 -1.55634 0.53744 2.65422 2.58386 -1.60554 0.51123 -1.95368 1.20702 0.05899 -3.06350 2.25584 -0.86665 -0.66180 -2.77723 1.39506 -2.74356 1.42421 -0.68669 1.40025 -0.71518 -2.82607 0.51188 2.64279 -1.52936 -1.54481 0.58610 2.69713 2.60778 -1.54450 0.56653 -0.52616 2.65197 1.59382 -1.51123 -2.56615 0.61199 -1.14511 3.00533 0.99418 3.07995 0.94721 -1.06395 0.93624 -1.19650 3.07553 2.99970 -1.12569 0.94876 -1.14918 1.00862 3.08307 0.88070 3.03850 -1.17023 -1.00698 -3.10640 1.09150 3.10655 1.00713 -1.07815 1.04195 -1.05747 3.14043 1.14123 -3.06529 -0.98763 -3.00016 -0.92349 1.15417 -0.93342 1.14324 -3.06228 -0.45389 1.59415 -2.58809 -2.56515 -0.51712 1.58383 1.60097 -2.63418 -0.53324 0.36449 -2.81939 2.40413 -0.77975 -1.73557 1.36373 0.46191 2.55390 -1.58995 -1.58226 0.50973 2.64907 2.58637 -1.60482 0.53451 2.85165 -0.30010 0.71376 -2.43799 -1.33716 1.79427 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000084 0.000015 0.007051 0.001776 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.946150e-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 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 15 15 15 16 16 16 17 17 17 19 19 19 21 21 21 22 22 22 23 23 23 14 18 20 24 9 11 14 13 20 37 17 24 42 18 49 50 10 18 25 12 26 27 12 28 29 30 31 14 15 32 16 33 34 22 23 35 19 20 36 21 38 39 24 40 41 43 44 45 46 47 48 1.2901 1.2673 1.2723 1.2596 1.5012 1.4964 1.3645 1.4712 1.3749 1.0273 1.4661 1.3884 1.0219 1.3747 1.0323 1.0202 1.5412 1.5642 1.1057 1.55 1.1006 1.1049 1.5455 1.1074 1.1037 1.1022 1.1033 1.5398 1.5613 1.104 1.551 1.1101 1.1085 1.5475 1.5472 1.1092 1.5657 1.5421 1.1133 1.5499 1.1051 1.1033 1.5448 1.1013 1.1062 1.1063 1.1053 1.1075 1.104 1.1054 1.1084 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 9 9 11 13 13 20 17 17 24 18 18 49 5 5 5 10 10 18 9 9 9 12 12 26 5 5 5 12 12 28 10 10 10 11 11 30 6 6 6 14 14 15 1 1 5 13 13 13 16 16 33 15 15 15 22 22 23 7 7 7 19 19 20 2 2 8 17 17 17 21 21 38 3 3 6 19 19 19 24 24 40 16 16 16 43 43 44 16 16 16 46 46 47 4 4 7 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 11 14 14 20 37 37 24 42 42 49 50 50 10 18 25 18 25 25 12 26 27 26 27 27 12 28 29 28 29 29 11 30 31 30 31 31 14 15 32 15 32 32 5 13 13 16 33 34 33 34 34 22 23 35 23 35 35 19 20 36 20 36 36 8 9 9 21 38 39 38 39 39 6 17 17 24 40 41 40 41 41 43 44 45 44 45 45 46 47 48 47 48 48 7 21 21 111.7456 121.6715 126.1933 122.895 114.4835 121.3727 114.8148 121.0635 123.9096 119.432 118.7403 121.6004 103.3866 111.6551 108.1156 111.8715 113.6326 108.1173 103.5526 110.7522 110.1423 111.7651 111.0102 109.5051 103.4661 109.7508 111.1017 111.3944 112.675 108.3976 103.9067 112.9821 109.1762 111.6565 110.4611 108.5903 106.6196 112.3265 107.2121 108.9891 111.8112 109.8687 122.2817 119.1726 118.5149 114.8348 108.9183 107.6267 108.7445 109.7798 106.624 109.3811 112.1661 107.9972 111.0128 108.1724 107.9753 102.8614 110.4304 110.6521 116.576 109.5997 106.7166 123.9873 122.3178 113.6868 103.644 109.6167 112.2164 109.939 113.0475 108.3021 123.4793 121.2979 115.1768 104.4335 113.8594 112.2594 109.901 108.6705 107.6032 111.5885 110.8311 110.9118 107.9073 107.8185 107.6215 111.5143 110.4276 110.8771 107.1279 109.2413 107.4989 126.2594 127.152 106.5874 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 11 11 11 14 14 14 9 9 9 14 14 14 9 9 11 11 20 20 20 37 37 37 13 13 37 37 24 24 24 42 42 42 17 17 42 42 49 49 50 50 5 5 5 18 18 18 25 25 25 5 5 10 10 25 25 9 9 9 26 26 26 27 27 27 5 5 5 28 28 28 29 29 29 6 6 15 15 32 32 6 6 6 14 14 14 32 32 32 13 13 13 33 33 33 34 34 34 15 15 15 23 23 23 35 35 35 15 15 15 22 22 22 35 35 35 7 7 7 20 20 20 36 36 36 7 7 19 19 36 36 17 17 17 38 38 38 39 39 39 19 19 40 40 41 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 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 21 21 21 21 21 9 9 9 9 9 9 11 11 11 11 11 11 14 14 14 14 13 13 13 13 13 13 20 20 20 20 17 17 17 17 17 17 24 24 24 24 18 18 18 18 10 10 10 10 10 10 10 10 10 18 18 18 18 18 18 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 24 24 24 24 24 10 18 25 10 18 25 12 28 29 12 28 29 1 13 1 13 14 15 32 14 15 32 3 17 3 17 19 20 36 19 20 36 4 21 4 21 2 9 2 9 12 26 27 12 26 27 12 26 27 2 8 2 8 2 8 11 30 31 11 30 31 11 30 31 10 30 31 10 30 31 10 30 31 1 5 1 5 1 5 16 33 34 16 33 34 16 33 34 22 23 35 22 23 35 22 23 35 43 44 45 43 44 45 43 44 45 46 47 48 46 47 48 46 47 48 21 38 39 21 38 39 21 38 39 3 6 3 6 3 6 24 40 41 24 40 41 24 40 41 4 7 4 7 4 -13.2257 107.2054 -133.9837 160.0276 -79.5414 39.2695 -10.1427 108.8384 -131.2939 176.9741 -64.0448 55.8229 4.1252 -177.9102 176.3543 -5.6811 -136.0966 104.5843 -16.203 31.2759 -88.0432 151.1695 -4.3596 178.0841 -170.8846 11.5591 16.8056 141.8879 -100.18 -158.1031 -33.0208 84.9113 179.6253 0.0082 -5.6301 174.7528 175.8282 -5.1918 1.217 -179.803 31.0643 151.0128 -87.7023 -89.2192 30.7293 152.0142 148.0014 -92.0501 29.2348 -111.8448 69.1559 3.4834 -175.5159 129.3453 -49.6539 -37.8812 -159.0775 79.9839 -157.136 81.6677 -39.271 80.2845 -40.9118 -161.8504 29.3216 151.4012 -87.6509 -88.519 33.5606 154.5085 149.4047 -88.5157 32.4322 -30.1067 151.864 91.3581 -86.6712 -146.9836 34.9872 -65.601 172.1953 56.9674 176.4745 54.2708 -60.9572 53.6439 -68.5598 176.2122 171.7763 -64.5976 54.2663 -65.926 57.7001 176.5639 50.3753 174.0014 -67.1347 -57.6889 -177.9777 62.5422 178.0075 57.7188 -61.7614 59.711 -60.5778 179.9421 65.3932 -175.6191 -56.5763 -171.8993 -52.9115 66.1313 -53.4836 65.5042 -175.453 -25.9855 91.341 -148.2826 -146.9542 -29.6277 90.7487 91.7454 -150.9281 -30.5518 20.8531 -161.5323 137.7212 -44.6642 -99.4682 78.1465 26.4037 146.2828 -91.1463 -90.6975 29.1817 151.7526 148.1467 -91.9742 30.5967 163.2751 -17.1123 40.7697 -139.6177 -76.7352 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 312.1955999999998 AuxInfo=1/0/N:22,23,12,10,19,21,11,15,16,17,13,9,24,18,20,14,8,7,6,5,4,2,3,1/E:(1,2)/CRV:13.3,14.3,15.3,16.3,21.1,22.1,23.1,24.1/rA:50O1O1O1O1NNNNCCCCCC3CCCC3CC3CCCC3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5;s9;s5;s10s11;s6;s1s5s13;s13;s15;s7;s2s8s9;s17;s3s6s17;s19;s16;s16;s4s7s21;s9;s10;s10;s11;s11;s12;s12;s13;s15;s15;s16;s17;s6;s19;s19;s21;s21;s7;s22;s22;s22;s23;s23;s23;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.456133 0.000000 4.633307 8.083228 0.000000 7.674756 11.651588 4.536900 0.000000 2.268751 3.379762 4.732984 8.412324 0.000000 2.710785 6.704757 2.279573 5.727791 3.657166 0.000000 6.087949 10.187227 2.744003 2.308205 6.922388 3.744666 0.000000 2.848795 2.269221 7.240640 10.469807 3.104579 5.412817 8.930005 0.000000 2.806437 2.443539 6.043339 9.317205 1.490331 4.875898 8.028314 2.483634 0.000000 4.241429 2.806578 6.645070 9.911323 2.405616 5.931731 8.798045 3.800436 1.539855 0.000000 3.666544 3.935532 4.753174 8.716751 1.493502 4.316791 7.265261 4.341749 2.471184 2.470853 0.000000 4.657544 3.506959 6.113789 9.793917 2.417691 5.742128 8.554903 4.607604 2.467483 1.539081 1.538524 0.000000 2.422941 5.576513 2.786503 6.870383 2.511636 1.479269 4.968344 4.652541 3.911702 4.856751 2.988083 4.476273 0.000000 1.231357 4.308344 3.972694 7.569515 1.381175 2.425006 5.914374 3.278112 2.513457 3.706837 2.558116 3.757374 1.543254 0.000000 3.230113 5.683962 3.799186 8.023528 3.277017 2.502563 5.924415 4.819824 4.628540 5.589880 3.582109 5.049848 1.538046 2.507053 0.000000 4.639547 7.125749 3.674288 7.903780 4.646964 3.081209 5.698956 6.355668 6.071137 6.889347 4.639194 6.134335 2.569675 3.908890 1.545933 0.000000 4.787718 9.032072 2.431192 3.550835 5.895060 2.481493 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4.158729 4.749307 2.647865 4.189036 1.104026 2.202950 2.197293 2.832635 4.080142 5.123843 4.802836 2.565491 6.121274 4.295112 2.807665 6.001469 4.481289 5.795241 4.886135 2.392598 2.543910 4.694044 4.741762 0.000000 3.604124 5.056340 4.575422 9.160413 2.984859 3.455052 6.897038 4.424232 4.252742 5.031558 3.066790 4.256475 2.189452 2.702598 1.110081 2.178150 5.782828 4.412916 6.432842 4.435559 7.916113 2.801190 2.784898 8.048351 4.932674 5.794576 5.679362 3.673736 2.322498 5.025899 4.176151 2.580155 0.000000 3.047058 5.747417 4.435303 8.453611 3.670294 2.726153 6.193262 4.368936 4.817439 5.969178 4.320255 5.569911 2.171316 2.737305 1.108537 2.190441 4.875946 4.864306 5.390181 3.863491 6.896226 2.688656 3.523274 7.251693 5.177461 6.734998 6.539492 4.807566 3.870639 6.444833 5.577839 3.089688 1.779112 0.000000 4.805963 7.918101 3.034511 7.274990 5.165514 2.775240 4.916298 6.748824 6.588414 7.467227 5.317951 6.803365 2.806089 4.236335 2.167698 1.109199 3.939762 7.039850 5.116318 2.947798 6.345341 2.167007 2.164103 6.209781 6.904339 8.405221 7.803177 5.343148 4.731999 7.395080 7.011606 3.072445 3.081580 2.548209 0.000000 5.152863 9.528010 3.011115 4.173759 6.476133 2.851142 2.130712 7.838299 7.628034 8.678389 7.084407 8.566339 4.232956 5.225092 4.786630 4.626825 1.113262 8.359582 2.204619 2.145952 2.962565 5.654778 5.366845 3.016220 7.398128 9.679176 8.657192 6.793273 7.028557 9.163677 9.099081 4.584222 5.878008 4.759489 3.632452 0.000000 2.222622 6.655247 3.248589 5.986048 3.822190 1.027260 3.996089 4.933598 4.821523 6.039374 4.790845 6.127548 2.114802 2.481180 3.011299 3.840390 2.627078 5.457444 2.654349 2.101477 4.201102 4.974696 4.785383 4.759968 4.598826 6.958004 6.166978 4.790280 4.916042 6.908729 6.594738 2.942467 3.915541 2.849330 3.448597 2.932646 0.000000 3.863975 8.226438 3.715760 4.045656 5.291624 2.875486 2.884020 6.594070 6.007206 7.004791 6.168503 7.378855 4.083956 4.230003 5.352930 5.974202 2.198762 6.985492 1.105076 2.718311 2.188979 7.266314 6.567931 2.949492 5.416946 7.947112 6.733812 5.795304 6.595119 7.970737 8.112225 4.411353 6.204521 5.365833 5.387601 3.070624 2.531820 0.000000 4.201421 8.756727 4.394146 4.582185 6.088362 3.155518 3.301829 6.812221 6.840339 8.058854 7.102785 8.378324 4.539766 4.813665 5.396849 5.893532 2.230477 7.501678 1.103254 3.182145 2.226724 6.918873 6.820590 3.383897 6.307982 8.946218 7.983134 6.927996 7.342302 9.102210 8.944963 5.155538 6.376861 5.100123 5.156154 2.418776 2.502032 1.789992 0.000000 6.199550 10.529537 5.373213 2.773027 7.682060 5.123042 3.210243 8.828295 8.294184 9.222614 8.509315 9.681020 6.438157 6.655034 7.629967 8.029115 3.386868 9.281663 2.235164 4.579071 1.101288 9.266676 8.575324 2.181119 7.583533 10.134912 8.811657 8.022571 8.956540 10.190702 10.473049 6.673624 8.550692 7.593507 7.256692 4.015299 4.787038 2.427778 2.829710 0.000000 6.550514 11.084911 5.348141 2.949039 8.216549 5.085389 2.959485 9.219412 9.003845 10.068928 9.050607 10.362884 6.539176 7.017204 7.443905 7.606658 2.982175 9.827714 2.219239 4.478047 1.106249 8.663458 8.308341 2.168909 8.412965 11.006338 9.814959 8.656091 9.303112 10.945282 11.044454 6.892211 8.477289 7.289388 6.685121 3.104803 4.739900 3.082865 2.460437 1.781434 0.000000 6.462029 10.496676 2.474897 2.710177 7.088595 4.029436 1.021940 9.225700 8.284198 8.939557 7.277788 8.715851 5.094582 6.163044 6.007987 5.685106 2.177111 9.388474 3.325742 2.672569 3.342061 6.998930 5.689530 2.134247 8.070928 10.024046 8.648595 6.602611 7.331673 9.010936 9.461954 4.837471 6.931209 6.432037 4.846784 2.717120 4.545240 3.710357 4.245952 4.128331 3.921639 0.000000 5.499450 7.682237 5.496669 9.550666 5.920652 4.537484 7.219877 6.525422 7.120983 8.119693 6.198533 7.424186 4.202377 5.133884 2.772588 2.208770 6.046513 7.015877 6.919425 5.202446 8.256619 1.106303 3.522914 8.410840 7.596545 8.844207 8.747772 6.638052 5.423577 8.172511 7.258331 4.783293 3.170152 2.466598 2.523438 5.547643 4.818080 7.194583 6.607610 9.142949 8.436260 7.281558 0.000000 6.646968 8.729706 5.355571 9.618107 6.670033 5.170904 7.293775 7.864664 8.021841 8.788553 6.579120 7.852817 4.796851 6.018723 3.501084 2.198477 6.391231 8.128414 7.563564 5.457040 8.767332 1.105348 2.790443 8.605160 8.575563 9.583190 9.335999 6.834650 5.675188 8.405262 7.742696 5.003333 3.813732 3.718270 2.517261 5.910619 5.733604 7.870640 7.472757 9.716596 8.987454 7.109396 1.788211 0.000000 5.903749 7.194213 5.740442 10.328553 5.603021 5.114352 7.966367 6.583740 6.825241 7.537739 5.483444 6.566134 4.305558 5.200618 2.802588 2.201112 6.919163 6.744458 7.880784 5.762602 9.255919 1.107485 2.824975 9.246404 7.519378 8.217443 8.226316 5.977871 4.513271 7.184824 6.283526 4.582938 2.619656 3.036301 3.098379 6.632356 5.610413 7.970145 7.739920 10.089468 9.600473 7.862883 1.788929 1.785913 0.000000 5.349005 7.692747 2.594896 7.489426 4.680002 3.497859 5.297515 7.159605 6.171215 6.556009 4.162820 5.597279 2.908787 4.296530 2.885658 2.205780 4.778455 6.969074 6.002757 3.364276 7.125035 3.516354 1.104007 6.633579 6.645973 7.553795 6.742338 3.861878 3.551793 5.861088 5.967517 2.237662 3.218074 3.906947 2.478419 4.980707 4.489756 5.927772 6.414364 7.876944 7.758467 4.884142 4.379256 3.773372 3.867221 0.000000 6.563396 8.662303 3.948494 8.585871 6.027692 4.710296 6.354061 8.130057 7.502967 7.936918 5.514096 6.847787 4.198506 5.603120 3.527699 2.193093 5.811876 8.045741 7.158982 4.604382 8.248421 2.746801 1.105435 7.739105 8.069758 8.854023 8.267197 5.416301 4.668360 7.127415 6.990803 3.823022 3.777874 4.357807 2.541065 5.695421 5.605430 7.282790 7.432843 9.121516 8.709261 5.894554 3.772259 2.527419 3.098765 1.777542 0.000000 5.731063 7.083180 4.304844 9.231028 4.719701 4.542685 6.983461 6.869416 6.117817 6.421454 4.025862 5.224951 3.519759 4.618107 2.807916 2.201039 6.273911 6.599073 7.379172 4.835297 8.643935 2.860803 1.108392 8.310754 6.836499 7.267108 6.862250 4.126988 3.055402 5.524648 5.268546 3.099891 2.563327 3.797411 3.095634 6.355691 5.391284 7.261367 7.609712 9.386518 9.234487 6.644640 3.875694 3.217204 2.688345 1.803851 1.785317 0.000000 1.911060 3.241448 6.621327 9.607213 2.869243 4.499688 7.862118 1.032252 2.568472 4.080924 4.288990 4.712489 3.963981 2.618222 4.286243 5.817686 6.590390 2.085673 6.188921 5.824568 7.641652 6.434243 6.720195 8.450267 2.479355 4.453569 4.689702 5.002862 4.662385 5.786068 4.754239 4.791657 4.219728 3.859426 6.155103 6.908067 4.006732 5.625072 5.788927 7.836334 8.197445 8.368218 6.153815 7.516637 6.423884 6.729257 7.762939 6.668394 0.000000 3.647513 2.578549 8.159919 11.377826 4.001364 6.076100 9.570631 1.020233 3.410782 4.631753 5.155973 5.190327 5.348212 4.105866 5.273971 6.756166 8.260808 2.068704 7.919658 7.433944 9.382690 7.044322 7.661542 10.206327 3.630407 4.624377 5.476583 6.079131 5.379209 6.272873 4.865382 6.135358 4.919918 4.775375 7.269909 8.479448 5.639510 7.403951 7.443136 9.590299 9.880991 10.042138 6.702580 8.146391 6.800808 7.858039 8.672077 7.417322 1.791673 0.000000 0.3237730 0.1175694 0.1015896 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 278 278 279 279 279 MxSgAt= 50 MxSgA2= 50. 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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= 19306 NPrTT= 97602 LenC2= 16245 LenP2D= 49708. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 1.58D-03 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 276 277 277 278 278 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1143.19818413467 -1142.98048709911 0.217697035559 -1143.59991126836 -0.619424169246 -1143.68108890421 -0.081177635848 -1143.80767868093 -0.126589776723 -1143.81383467030 -0.006155989375 -1143.81507163913 -0.001236968824 -1143.81525473427 -0.000183095141 -1143.81526526859 -0.000010534318 -1143.81546310924 -0.000197840658 -1143.81546179164 0.000001317602 -1143.81546393958 -0.000002147934 -1143.81546404504 -0.000000105468 -1143.81546407550 -0.000000030459 -1143.81546407805 -0.000000002545 -1143.81546407828 -0.000000000233 -1143.81546407835 -0.000000000070 -1143.81546408 17 1.139173275934e+03 -7.025491662453e+03 2.564659026036e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=927854709. IVT= 277946 IEndB= 277946 NGot= 939524096 MDV= 24246120 LenX= 24246120 LenY= 24160415 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= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.13615678e+00 5.21800326e-01 1.13977106e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 8 8 8 8 7 7 7 7 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 -0.014889855 -0.031212626 0.061006733 0.065645240 0.007191726 -0.022934313 -0.004254594 0.016727711 -0.068134058 -0.053878107 -0.020456452 -0.048136503 -0.003265653 0.003203495 -0.010891404 0.000310082 0.005474752 -0.009887843 0.015518198 -0.016723600 0.013965504 -0.010936358 0.001364654 -0.002396575 -0.004792640 -0.007163883 0.003981447 0.004179688 -0.011076814 -0.001433053 -0.007008044 0.007424735 0.001561204 0.009128267 0.004839735 -0.007094448 -0.001799795 -0.010176062 -0.007840581 0.016818921 0.022326923 -0.055420892 0.000778454 0.006294189 0.002142137 -0.001673013 0.000303734 0.004542153 -0.007937665 0.015733503 -0.000400685 -0.050953094 -0.009554796 0.031006685 0.004535267 -0.006592906 0.011196193 0.008086561 -0.011618736 0.064696599 -0.000408742 -0.009950326 0.006478410 -0.002927414 0.003077996 0.001782403 -0.009077256 -0.003095233 -0.004544439 0.039760218 0.030567209 0.032531792 0.003966902 0.009418020 -0.000943439 -0.005185802 0.002503505 0.002208514 -0.002787641 0.000861786 0.000758229 0.002632339 -0.000002351 0.002087361 -0.001794682 -0.002409024 -0.001942665 -0.000903403 0.000699356 0.000120763 -0.002566512 -0.000593333 0.001758665 -0.000821413 -0.002658121 0.018195931 0.000277764 0.000965097 -0.002042219 -0.001131708 -0.002152514 0.000404136 0.005357684 -0.000106321 -0.002065472 0.004960884 -0.006291497 -0.004259866 -0.001336316 -0.003594437 0.001667762 -0.000053395 0.002958289 -0.001140384 0.000294090 0.000344945 -0.000478134 -0.001655870 0.002553720 -0.001862848 -0.000757953 0.001656211 -0.002284615 -0.003534574 0.001114542 -0.002567024 0.000943908 -0.001228584 0.007679384 -0.003553708 0.005021158 -0.001359258 0.006798354 -0.000759249 -0.003686216 -0.000842741 -0.000450877 -0.001509943 -0.002348581 0.005964443 -0.000232141 0.009645490 -0.000112333 -0.002611382 -0.008374231 -0.001981275 -0.005474939 0.011812449 0.001369918 0.003803333 0.068134058 0.016279042 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1143.84246504814 -1143.84252500661 -0.000059958464 -1143.84252369869 0.000001307922 -1143.84252537865 -0.000001679959 -1143.84252546256 -0.000000083918 -1143.84252547214 -0.000000009581 -1143.84252547340 -0.000000001251 -1143.84252547363 -0.000000000238 -1143.84252547358 0.000000000048 -1143.84252547 9 1.138357184930e+03 -6.990908991786e+03 2.547660098399e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=927854709. IVT= 277946 IEndB= 277946 NGot= 939524096 MDV= 24246120 LenX= 24246120 LenY= 24160415 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= 42778 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.764527 -18.750845 -18.742762 -18.727162 -14.065651 -14.042940 -14.021600 -14.019945 -10.025444 -10.017295 -10.011669 -9.996469 -9.969330 -9.967279 -9.966674 -9.961949 -9.925664 -9.919397 -9.916315 -9.915997 -9.913156 -9.912356 -9.889677 -9.882702 -0.977516 -0.963614 -0.952598 -0.939558 -0.890555 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5PY 5PZ 6PX 6PY 6PZ 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S 1.13247 0.85927 0.96033 0.88443 1.21201 1.13771 1.03961 0.45630 0.38697 0.28550 1.13252 0.85920 0.97323 0.85261 1.04338 1.04306 1.29129 0.22193 0.38785 0.45466 1.13251 0.85919 0.96987 0.86798 1.30755 1.04285 1.02911 0.46200 0.36338 0.25119 1.13252 0.85919 0.97491 0.84723 1.04037 1.19378 1.14442 0.27867 0.41226 0.36140 1.15926 0.83092 0.82778 0.69605 1.03600 1.02293 1.00200 0.20331 0.21148 0.15635 1.15915 0.83108 0.82139 0.73915 0.94982 1.12983 1.03474 0.08134 0.42816 0.22321 1.15916 0.83116 0.82631 0.70435 1.01992 1.06312 1.03031 0.22180 0.26850 0.25260 1.15915 0.83123 0.82829 0.74152 1.02091 1.14981 0.96645 0.22875 0.51392 0.17692 1.17437 0.81403 0.73455 0.61984 0.86021 0.82385 0.90871 0.08070 0.08980 0.07877 1.17426 0.81422 0.72311 0.66471 0.93974 0.88591 0.84686 0.21508 0.12114 0.10804 1.17434 0.81423 0.73582 0.63515 0.91870 0.92475 0.78388 0.14102 0.16749 0.07602 1.17427 0.81422 0.72367 0.64600 0.88173 0.85579 0.92999 0.13190 0.09334 0.23730 1.17429 0.81398 0.72537 0.65430 0.78261 0.88440 0.94851 -0.01939 0.03451 0.15373 1.17450 0.81395 0.78355 0.28279 0.82845 0.84093 0.82048 0.10209 0.09511 0.05876 1.17434 0.81410 0.72666 0.63674 0.89257 0.84387 0.90923 0.16329 0.04733 0.19016 1.17434 0.81416 0.72459 0.54639 0.90253 0.84249 0.86116 0.12035 0.00007 0.00276 1.17433 0.81407 0.72880 0.60451 0.82318 0.91885 0.86220 0.05368 0.11292 0.08568 1.17460 0.81411 0.79229 0.23307 0.86984 0.72998 0.86313 0.04944 0.17965 0.08739 1.17429 0.81426 0.72432 0.63959 0.88907 0.85106 0.92243 0.13265 0.09436 0.21324 1.17455 0.81406 0.79134 0.25104 0.88740 0.75974 0.83398 0.09412 0.14074 0.07242 1.17425 0.81421 0.72624 0.64656 0.85649 0.93104 0.89444 0.08387 0.23124 0.15788 1.17427 0.81429 0.72428 0.70477 0.90802 0.88895 0.90306 0.21333 0.18136 0.21169 1.17425 0.81433 0.72347 0.70527 0.91552 0.92584 0.86609 0.21999 0.24991 0.14105 1.17460 0.81419 0.79191 0.23581 0.82100 0.80234 0.84386 0.08830 0.13040 0.14621 0.51124 0.18832 0.50702 0.21921 0.51416 0.26004 0.51329 0.24488 0.51556 0.24056 0.51310 0.25118 0.51120 0.22605 0.50981 0.21320 0.51248 0.28819 0.51196 0.27246 0.51638 0.26528 0.51226 0.22860 0.48200 0.16519 0.51197 0.24670 0.51423 0.26255 0.50965 0.23658 0.50852 0.24767 0.48114 0.16828 0.51161 0.27501 0.51069 0.26891 0.51000 0.28305 0.50962 0.22826 0.51059 0.27234 0.51039 0.29834 0.46727 0.15568 0.48952 0.18643 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 O O O O N N N N 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 -0.354608 -0.259737 -0.285637 -0.244752 -0.146091 -0.397880 -0.377221 -0.616955 -0.184819 -0.493081 -0.371399 -0.488213 -0.152313 0.199382 -0.398300 0.011167 -0.178214 0.206487 -0.455279 0.180606 -0.516219 -0.724012 -0.735709 0.151387 0.300442 0.273776 0.225805 0.241831 0.243874 0.235720 0.262743 0.276996 0.199333 0.215587 0.218339 0.259147 0.352809 0.241330 0.223218 0.253773 0.243808 0.350576 0.213378 0.220400 0.206951 0.262126 0.217063 0.191275 0.377056 0.324054 0.00000 1.53159841e+00 5.38871698e-01 9.48428147e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.8929 1.3697 2.4107 4.7794 -205.5000 -141.5374 -135.1831 -2.1491 -22.7826 2.0152 -44.7598 19.2028 25.5571 -2.1491 -22.7826 2.0152 110.9393 -61.1244 36.5601 -9.9814 82.9013 82.3978 28.8389 -31.5490 4.9353 20.0284 -13330.4521 -3227.9664 -1232.9066 73.1735 -462.8613 248.4404 61.1843 196.6840 53.4639 -2247.7625 -1663.4376 -786.8235 -75.2242 2.8650 44.1748 0 -1143.8425255 6.757E-9 3.151E-5 -33.2778397,14.2767956,19.0010441,-1.5978219,-16.9383275,1.4982848 C01 [X(C16H26N4O4)] 1.5315984 0.5388717 0.9484281 @ -0.000019865 -0.000001411 0.000096638 -0.000019466 -0.000029447 0.000018007 0.000011993 0.000001382 0.000025524 -0.000001422 0.000052564 0.000063196 0.000005275 0.000012593 -0.000021060 0.000037328 -0.000016661 0.000041221 -0.000004888 0.000018933 0.000073916 -0.000027065 -0.000015891 0.000010435 0.000022602 -0.000041049 0.000015370 0.000035297 0.000032894 0.000052049 -0.000011950 -0.000005814 0.000018615 0.000013387 -0.000005473 -0.000038569 0.000013545 -0.000026855 -0.000002954 -0.000076258 -0.000011419 -0.000115098 0.000008468 0.000024638 0.000025000 -0.000000133 0.000000124 -0.000015534 -0.000058367 0.000058490 0.000016591 0.000015128 0.000063367 -0.000050654 0.000023623 -0.000050274 -0.000065667 -0.000019014 0.000015493 -0.000080590 -0.000057110 0.000088386 0.000032031 0.000000760 0.000002517 -0.000008072 -0.000000496 -0.000020801 0.000006412 0.000062036 -0.000146510 -0.000119949 -0.000004675 0.000011231 0.000013519 -0.000022800 -0.000007614 -0.000012845 -0.000024982 -0.000016890 -0.000001272 -0.000004259 -0.000000864 0.000001745 0.000009441 -0.000002130 -0.000000436 0.000002907 0.000000738 0.000020630 0.000005261 0.000002172 0.000022000 0.000017025 -0.000002302 -0.000011242 0.000003405 -0.000012825 -0.000005677 -0.000003717 0.000004359 -0.000003170 0.000005995 0.000001454 -0.000007614 0.000006773 0.000006144 -0.000009051 0.000021940 -0.000011687 0.000002167 0.000001822 -0.000006310 0.000016980 0.000001799 0.000010079 0.000002932 -0.000000282 0.000010750 -0.000013957 -0.000001899 -0.000001948 0.000009294 0.000016966 -0.000004165 -0.000009536 -0.000000104 0.000007184 -0.000005289 0.000001400 0.000012253 -0.000005301 0.000006169 0.000003534 -0.000001432 -0.000002437 -0.000010802 0.000005849 -0.000001500 0.000006211 -0.000005557 -0.000005815 -0.000000436 0.000000888 0.000020868 0.000003298 0.000008318 -0.000002709 -0.000001208 0.000011195 312.1955999999998 AuxInfo=1/0/N:22,23,12,10,19,21,11,15,16,17,13,9,24,18,20,14,8,7,6,5,4,2,3,1/E:(1,2)/CRV:13.3,14.3,15.3,16.3,21.1,22.1,23.1,24.1/rA:50O1O1O1O1NNNNCCCCCC3CCCC3CC3CCCC3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5;s9;s5;s10s11;s6;s1s5s13;s13;s15;s7;s2s8s9;s17;s3s6s17;s19;s16;s16;s4s7s21;s9;s10;s10;s11;s11;s12;s12;s13;s15;s15;s16;s17;s6;s19;s19;s21;s21;s7;s22;s22;s22;s23;s23;s23;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000191115 EM64L-G09RevD.01 23-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C16H26N4O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 312.1955999999998 0 1 AuxInfo=1/0/N:22,23,12,10,19,21,11,15,16,17,13,9,24,18,20,14,8,7,6,5,4,2,3,1/E:(1,2)/CRV:13.3,14.3,15.3,16.3,21.1,22.1,23.1,24.1/rA:50O1O1O1O1NNNNCCCCCC3CCCC3CC3CCCC3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5;s9;s5;s10s11;s6;s1s5s13;s13;s15;s7;s2s8s9;s17;s3s6s17;s19;s16;s16;s4s7s21;s9;s10;s10;s11;s11;s12;s12;s13;s15;s15;s16;s17;s6;s19;s19;s21;s21;s7;s22;s22;s22;s23;s23;s23;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15973.inp" -scrdir="/scratch/" chk=000191115-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 000191115 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 16 16 16 16 14 14 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000289 0.000072 0.065712 0.024347 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.358245e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2161.0492125906 292 680 292 91 91 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312.1955999999998 AuxInfo=1/0/N:22,23,12,10,19,21,11,15,16,17,13,9,24,18,20,14,8,7,6,5,4,2,3,1/E:(1,2)/CRV:13.3,14.3,15.3,16.3,21.1,22.1,23.1,24.1/rA:50O1O1O1O1NNNNCCCCCC3CCCC3CC3CCCC3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5;s9;s5;s10s11;s6;s1s5s13;s13;s15;s7;s2s8s9;s17;s3s6s17;s19;s16;s16;s4s7s21;s9;s10;s10;s11;s11;s12;s12;s13;s15;s15;s16;s17;s6;s19;s19;s21;s21;s7;s22;s22;s22;s23;s23;s23;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.563691 0.000000 4.805784 8.373591 0.000000 7.758482 12.000610 4.937561 0.000000 2.325210 3.467289 4.960837 8.743320 0.000000 2.685857 6.765341 2.332140 5.857509 3.637058 0.000000 5.966757 10.213705 2.765499 2.362768 6.894855 3.693460 0.000000 2.816323 2.333180 7.342864 10.550976 3.068090 5.322373 8.774999 0.000000 2.849159 2.484442 6.318249 9.656423 1.501250 4.863364 7.999690 2.462607 0.000000 4.276536 2.839708 6.927915 10.350561 2.387551 5.901027 8.785648 3.802656 1.541200 0.000000 3.728825 4.025720 4.988774 9.165175 1.496418 4.311668 7.291955 4.312661 2.481452 2.437731 0.000000 4.683067 3.342783 6.488601 10.466454 2.388486 5.763859 8.714726 4.431297 2.428470 1.550017 1.545476 0.000000 2.443751 5.654788 2.882326 7.106571 2.497738 1.471208 4.946618 4.573860 3.906065 4.826651 2.989429 4.468120 0.000000 1.290126 4.382355 4.156895 7.798175 1.364486 2.414785 5.863524 3.219074 2.503323 3.673877 2.551970 3.723388 1.539770 0.000000 3.269824 5.757487 3.772970 8.214854 3.270630 2.519364 5.921671 4.730735 4.621798 5.557205 3.587708 4.953666 1.561276 2.524469 0.000000 4.692106 7.193653 3.565116 8.147320 4.653793 3.151562 5.788965 6.265320 6.077492 6.866145 4.653748 6.064168 2.622438 3.944140 1.550976 0.000000 4.732746 9.101662 2.456666 3.613891 5.916755 2.464238 1.466057 7.521216 7.024426 7.984704 6.500063 7.945683 3.863752 4.745321 4.756971 4.799910 0.000000 3.320423 1.267305 7.363359 10.811001 2.536471 5.636759 9.049881 1.374723 1.564226 2.572599 3.488986 3.241008 4.648765 3.265073 4.925599 6.435384 7.918680 0.000000 4.431763 8.940002 3.718313 3.659625 5.998578 3.004238 2.371246 7.186023 6.829471 7.894403 6.851164 8.156900 4.409953 4.812567 5.463991 5.868126 1.565748 7.694725 0.000000 3.957085 7.981948 1.272258 4.734873 4.674319 1.374904 2.470996 6.649772 5.934825 6.791497 5.081843 6.573537 2.500391 3.609840 3.487137 3.595282 1.542118 6.872022 2.643895 0.000000 5.917871 10.379980 4.635166 2.514554 7.414175 4.464260 2.353371 8.643939 8.192632 9.170694 8.194065 9.475971 5.863485 6.293556 6.933550 7.188158 2.449229 9.131727 1.549920 3.811081 0.000000 5.656268 7.661081 5.048067 9.438458 5.689875 4.476111 7.079794 6.762344 6.995774 7.823300 5.710263 6.961529 3.953855 5.046811 2.528525 1.547545 6.036872 7.044599 7.062448 5.004272 8.380943 0.000000 5.540090 7.609745 3.455709 8.311769 4.922798 3.890189 6.036805 7.079163 6.398171 6.862274 4.454226 5.825358 3.178914 4.530954 2.571004 1.547188 5.354834 6.964238 6.566649 3.996742 7.770159 2.550647 0.000000 6.601724 10.936032 4.058310 1.259576 7.715632 4.685545 1.388368 9.406512 8.655155 9.457652 8.233290 9.573645 5.999491 6.689238 7.076818 7.082689 2.405280 9.731624 2.445830 3.637979 1.544755 8.356339 7.390736 0.000000 2.609306 3.219237 6.356516 9.158363 2.123311 4.804643 7.681873 2.651298 1.105658 2.227998 3.289704 3.375943 4.152500 2.669160 5.088206 6.554005 6.732698 2.178280 6.310071 5.834366 7.596474 7.556333 6.970078 8.178357 0.000000 5.036637 2.457183 8.013272 11.379082 3.318773 6.892059 9.843780 3.955409 2.188277 1.100565 3.398201 2.208821 5.806646 4.578673 6.408895 7.752388 9.008530 2.630132 8.846601 7.841814 10.126197 8.592065 7.785485 10.482256 2.792399 0.000000 4.585456 3.865511 6.818941 9.879627 2.869999 6.006132 8.506936 4.581036 2.183755 1.104870 2.857158 2.202571 5.093622 4.013581 6.065861 7.309413 7.854066 3.480597 7.700529 6.733894 8.854008 8.414668 7.210561 9.080016 2.420945 1.801108 0.000000 4.093918 5.005032 4.417941 8.455532 2.141431 4.189108 6.698248 5.171466 3.139899 2.939122 1.107443 2.205358 3.062297 2.908165 3.964246 4.825089 6.097581 4.396248 6.511107 4.686430 7.734545 6.070238 4.411681 7.618245 3.696940 3.983871 2.946372 0.000000 4.113131 4.405639 4.909209 9.451425 2.155599 4.334000 7.418797 4.659354 3.301816 3.380922 1.103687 2.218500 2.890980 2.878598 3.030714 3.917687 6.584277 3.970909 7.134070 5.093501 8.516063 4.839775 3.635009 8.489035 4.176469 4.217017 3.923018 1.793342 0.000000 5.632188 4.278989 6.830032 10.770181 3.328377 6.445764 9.108493 5.517743 3.405474 2.225173 2.204657 1.102172 5.178540 4.611436 5.713896 6.657436 8.486730 4.294114 8.772163 7.088658 10.009152 7.599006 6.177474 9.969144 4.236878 2.734662 2.481791 2.429791 2.772334 0.000000 5.050201 2.845939 7.141972 11.314279 2.873982 6.269349 9.451874 4.280975 2.820798 2.177918 2.190415 1.103310 4.888216 4.150108 5.048482 6.158123 8.582058 3.076117 8.826115 7.187972 10.214886 6.829038 5.996544 10.365886 3.892997 2.422044 3.085761 3.083647 2.425356 1.790926 0.000000 3.302467 6.028331 2.448705 6.992363 2.691006 2.084367 4.886662 5.305635 4.158728 4.749306 2.647865 4.189036 1.104025 2.202950 2.197293 2.832635 4.080142 5.123843 4.802837 2.565491 6.121275 4.295112 2.807665 6.001470 4.481289 5.795241 4.886136 2.392598 2.543910 4.694044 4.741761 0.000000 3.604125 5.056340 4.575421 9.160413 2.984859 3.455051 6.897037 4.424232 4.252742 5.031557 3.066790 4.256475 2.189452 2.702598 1.110081 2.178150 5.782827 4.412917 6.432842 4.435559 7.916113 2.801190 2.784897 8.048350 4.932674 5.794576 5.679362 3.673735 2.322498 5.025899 4.176151 2.580154 0.000000 3.047058 5.747417 4.435303 8.453611 3.670294 2.726153 6.193262 4.368936 4.817438 5.969178 4.320254 5.569911 2.171317 2.737305 1.108537 2.190441 4.875946 4.864306 5.390182 3.863492 6.896226 2.688656 3.523273 7.251693 5.177460 6.734998 6.539492 4.807565 3.870639 6.444833 5.577838 3.089688 1.779111 0.000000 4.805964 7.918101 3.034511 7.274990 5.165514 2.775240 4.916298 6.748825 6.588414 7.467227 5.317951 6.803366 2.806090 4.236335 2.167699 1.109200 3.939761 7.039851 5.116318 2.947799 6.345342 2.167007 2.164103 6.209780 6.904339 8.405221 7.803178 5.343148 4.732000 7.395081 7.011606 3.072445 3.081580 2.548209 0.000000 5.152863 9.528010 3.011115 4.173759 6.476132 2.851142 2.130713 7.838298 7.628034 8.678388 7.084407 8.566339 4.232956 5.225092 4.786629 4.626825 1.113262 8.359582 2.204619 2.145951 2.962565 5.654778 5.366845 3.016220 7.398128 9.679175 8.657192 6.793273 7.028557 9.163676 9.099081 4.584222 5.878008 4.759489 3.632452 0.000000 2.222623 6.655247 3.248588 5.986048 3.822190 1.027260 3.996088 4.933599 4.821523 6.039374 4.790845 6.127549 2.114802 2.481181 3.011299 3.840390 2.627078 5.457444 2.654349 2.101477 4.201102 4.974695 4.785383 4.759967 4.598826 6.958004 6.166978 4.790280 4.916043 6.908729 6.594738 2.942467 3.915541 2.849330 3.448597 2.932645 0.000000 3.863975 8.226437 3.715760 4.045657 5.291623 2.875486 2.884022 6.594069 6.007206 7.004790 6.168503 7.378855 4.083956 4.230004 5.352930 5.974202 2.198763 6.985492 1.105077 2.718311 2.188979 7.266314 6.567932 2.949493 5.416946 7.947112 6.733812 5.795305 6.595119 7.970737 8.112224 4.411353 6.204520 5.365833 5.387601 3.070624 2.531820 0.000000 4.201421 8.756726 4.394145 4.582185 6.088361 3.155517 3.301829 6.812220 6.840339 8.058853 7.102784 8.378323 4.539766 4.813665 5.396848 5.893532 2.230476 7.501678 1.103253 3.182144 2.226724 6.918872 6.820590 3.383897 6.307982 8.946217 7.983134 6.927995 7.342302 9.102210 8.944963 5.155537 6.376860 5.100123 5.156153 2.418775 2.502031 1.789992 0.000000 6.199550 10.529537 5.373213 2.773027 7.682060 5.123042 3.210243 8.828295 8.294184 9.222614 8.509315 9.681020 6.438156 6.655034 7.629967 8.029115 3.386868 9.281663 2.235163 4.579070 1.101287 9.266675 8.575324 2.181119 7.583534 10.134912 8.811657 8.022571 8.956540 10.190702 10.473049 6.673624 8.550692 7.593507 7.256691 4.015299 4.787038 2.427778 2.829710 0.000000 6.550514 11.084911 5.348140 2.949038 8.216548 5.085389 2.959485 9.219412 9.003845 10.068927 9.050607 10.362884 6.539176 7.017204 7.443905 7.606659 2.982175 9.827715 2.219239 4.478046 1.106250 8.663458 8.308341 2.168909 8.412965 11.006338 9.814959 8.656091 9.303113 10.945282 11.044454 6.892211 8.477289 7.289388 6.685120 3.104803 4.739900 3.082866 2.460437 1.781434 0.000000 6.462030 10.496676 2.474898 2.710177 7.088595 4.029437 1.021940 9.225701 8.284199 8.939557 7.277788 8.715852 5.094582 6.163045 6.007988 5.685106 2.177112 9.388475 3.325742 2.672569 3.342061 6.998930 5.689530 2.134247 8.070929 10.024046 8.648595 6.602611 7.331674 9.010937 9.461954 4.837472 6.931208 6.432037 4.846784 2.717121 4.545240 3.710358 4.245952 4.128332 3.921638 0.000000 5.499450 7.682237 5.496669 9.550667 5.920652 4.537484 7.219876 6.525422 7.120983 8.119693 6.198533 7.424186 4.202377 5.133884 2.772588 2.208770 6.046513 7.015876 6.919425 5.202446 8.256619 1.106303 3.522913 8.410840 7.596544 8.844206 8.747772 6.638051 5.423578 8.172511 7.258331 4.783292 3.170152 2.466598 2.523438 5.547643 4.818080 7.194583 6.607610 9.142949 8.436260 7.281558 0.000000 6.646969 8.729706 5.355572 9.618107 6.670033 5.170904 7.293776 7.864664 8.021841 8.788553 6.579120 7.852817 4.796851 6.018723 3.501085 2.198478 6.391232 8.128415 7.563565 5.457041 8.767333 1.105348 2.790442 8.605160 8.575563 9.583190 9.335999 6.834650 5.675189 8.405262 7.742696 5.003333 3.813732 3.718271 2.517261 5.910619 5.733604 7.870641 7.472757 9.716597 8.987455 7.109396 1.788211 0.000000 5.903750 7.194213 5.740441 10.328553 5.603021 5.114352 7.966367 6.583740 6.825240 7.537739 5.483444 6.566135 4.305558 5.200619 2.802588 2.201112 6.919162 6.744459 7.880784 5.762603 9.255919 1.107484 2.824974 9.246403 7.519378 8.217443 8.226316 5.977870 4.513271 7.184824 6.283526 4.582937 2.619656 3.036301 3.098379 6.632356 5.610413 7.970145 7.739920 10.089468 9.600472 7.862882 1.788929 1.785913 0.000000 5.349005 7.692747 2.594896 7.489426 4.680002 3.497859 5.297515 7.159605 6.171214 6.556008 4.162820 5.597280 2.908786 4.296530 2.885659 2.205780 4.778455 6.969074 6.002757 3.364277 7.125035 3.516353 1.104008 6.633579 6.645973 7.553795 6.742338 3.861877 3.551793 5.861088 5.967517 2.237662 3.218073 3.906947 2.478419 4.980707 4.489756 5.927772 6.414363 7.876944 7.758467 4.884142 4.379256 3.773372 3.867221 0.000000 6.563396 8.662303 3.948494 8.585871 6.027693 4.710295 6.354061 8.130058 7.502967 7.936918 5.514096 6.847788 4.198506 5.603120 3.527700 2.193093 5.811875 8.045742 7.158982 4.604383 8.248421 2.746801 1.105436 7.739105 8.069758 8.854023 8.267198 5.416302 4.668361 7.127415 6.990804 3.823022 3.777874 4.357807 2.541065 5.695421 5.605430 7.282791 7.432843 9.121516 8.709261 5.894554 3.772259 2.527419 3.098764 1.777542 0.000000 5.731063 7.083180 4.304844 9.231028 4.719701 4.542684 6.983460 6.869416 6.117816 6.421454 4.025861 5.224951 3.519759 4.618106 2.807916 2.201039 6.273911 6.599073 7.379172 4.835297 8.643934 2.860802 1.108391 8.310753 6.836498 7.267108 6.862250 4.126988 3.055402 5.524648 5.268546 3.099890 2.563326 3.797410 3.095633 6.355691 5.391284 7.261367 7.609711 9.386517 9.234486 6.644639 3.875694 3.217204 2.688344 1.803851 1.785317 0.000000 1.911060 3.241447 6.621327 9.607214 2.869243 4.499688 7.862119 1.032252 2.568472 4.080923 4.288990 4.712489 3.963982 2.618223 4.286243 5.817686 6.590390 2.085673 6.188922 5.824569 7.641652 6.434243 6.720196 8.450268 2.479354 4.453569 4.689702 5.002862 4.662385 5.786067 4.754239 4.791657 4.219729 3.859426 6.155104 6.908067 4.006733 5.625072 5.788928 7.836334 8.197446 8.368219 6.153815 7.516637 6.423884 6.729257 7.762939 6.668394 0.000000 3.647512 2.578549 8.159918 11.377826 4.001364 6.076099 9.570630 1.020233 3.410782 4.631752 5.155972 5.190326 5.348212 4.105865 5.273970 6.756165 8.260808 2.068703 7.919658 7.433943 9.382690 7.044322 7.661542 10.206326 3.630406 4.624377 5.476583 6.079130 5.379208 6.272873 4.865382 6.135357 4.919917 4.775374 7.269908 8.479447 5.639510 7.403950 7.443136 9.590298 9.880991 10.042138 6.702579 8.146391 6.800808 7.858038 8.672077 7.417321 1.791672 0.000000 C16H26N4O4 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 0 312.1955999999998 AuxInfo=1/0/N:22,23,12,10,19,21,11,15,16,17,13,9,24,18,20,14,8,7,6,5,4,2,3,1/E:(1,2)/CRV:13.3,14.3,15.3,16.3,21.1,22.1,23.1,24.1/rA:50O1O1O1O1NNNNCCCCCC3CCCC3CC3CCCC3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5;s9;s5;s10s11;s6;s1s5s13;s13;s15;s7;s2s8s9;s17;s3s6s17;s19;s16;s16;s4s7s21;s9;s10;s10;s11;s11;s12;s12;s13;s15;s15;s16;s17;s6;s19;s19;s21;s21;s7;s22;s22;s22;s23;s23;s23;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3237730 0.1175694 0.1015896 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= 19306 NPrTT= 97602 LenC2= 16245 LenP2D= 49708. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 1.58D-03 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 277 277 278 278 278 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1143.22187610764 -1142.81026785215 0.411608255485 -1143.60426682189 -0.793998969740 -1143.73221901834 -0.127952196453 -1143.81813718799 -0.085918169641 -1143.83861026555 -0.020473077566 -1143.84226480695 -0.003654541400 -1143.84246645215 -0.000201645203 -1143.84248788245 -0.000021430296 -1143.84249380611 -0.000005923654 -1143.84238401791 0.000109788196 -1143.84238393445 0.000000083456 -1143.84238441161 -0.000000477157 -1143.84238458878 -0.000000177166 -1143.84238466013 -0.000000071355 -1143.84238466099 -0.000000000854 -1143.84238466113 -0.000000000149 -1143.84238466116 -0.000000000028 -1143.84238466 18 1.138357775927e+03 -6.990909977630e+03 2.547660604451e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=927855197. IVT= 278434 IEndB= 278434 NGot= 939524096 MDV= 24245632 LenX= 24245632 LenY= 24159927 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= 42778 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= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 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= 939523300 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=927591416. 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= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 1.83D-14 1.00D-09 XBig12= 2.91D+02 5.52D+00. AX will form 150 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 150 vectors produced by pass 1 Test12= 1.83D-14 1.00D-09 XBig12= 1.48D+02 2.63D+00. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 150 vectors produced by pass 2 Test12= 1.83D-14 1.00D-09 XBig12= 2.47D-01 3.27D-02. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 150 vectors produced by pass 3 Test12= 1.83D-14 1.00D-09 XBig12= 2.02D-04 9.11D-04. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 86 vectors produced by pass 4 Test12= 1.83D-14 1.00D-09 XBig12= 1.40D-08 8.06D-06. CalDSu: requested number of processors reduced to: 3 ShMem 1 Linda. 6 vectors produced by pass 5 Test12= 1.83D-14 1.00D-09 XBig12= 1.02D-12 9.06D-08. 1 vectors produced by pass 6 Test12= 1.83D-14 1.00D-09 XBig12= 4.96D-16 1.20D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 693 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 208.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 246.867 -5.297 191.919 0.157 7.549 188.079 390.146 -22.482 299.195 -3.297 31.875 356.868 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6204.300S 2017-10-23T02:57:26.000+02:00 -18.76452 -18.75082 -18.74275 -18.72716 -14.06563 -14.04292 -14.02160 -14.01994 -10.02544 -10.01728 -10.01167 -9.99647 -9.96934 -9.96727 -9.96667 -9.96195 -9.92566 -9.91939 -9.91632 -9.91600 -9.91315 -9.91236 -9.88968 -9.88271 -0.97751 -0.96360 -0.95259 -0.93956 -0.89054 -0.86447 -0.86053 -0.83047 -0.75647 -0.74174 -0.72153 -0.70877 -0.69729 -0.66701 -0.62141 -0.61831 -0.60223 -0.57633 -0.57041 -0.55445 -0.54500 -0.53765 -0.51858 -0.51298 -0.49527 -0.49240 -0.47150 -0.46954 -0.44909 -0.44676 -0.42704 -0.42605 -0.42367 -0.40606 -0.40239 -0.39624 -0.39085 -0.38547 -0.38379 -0.38080 -0.37041 -0.36501 -0.35936 -0.35619 -0.35238 -0.34911 -0.34565 -0.34355 -0.34071 -0.33449 -0.33240 -0.33130 -0.32967 -0.32188 -0.31015 -0.29857 -0.29537 -0.29173 -0.28834 -0.24842 -0.24317 -0.23454 -0.23369 -0.22436 -0.21163 -0.20818 -0.19545 -0.05806 -0.04199 -0.03566 -0.01524 0.04275 0.04819 0.06009 0.06736 0.07107 0.07393 0.07709 0.07975 0.08363 0.09194 0.10003 0.10225 0.10461 0.11053 0.11362 0.11617 0.12276 0.12464 0.13048 0.13231 0.13911 0.14343 0.14547 0.14674 0.14955 0.16120 0.16339 0.16734 0.17207 0.17538 0.17965 0.18169 0.18570 0.18946 0.19580 0.20186 0.20386 0.20649 0.21443 0.21654 0.21846 0.22246 0.23322 0.24309 0.24591 0.24705 0.25971 0.26221 0.26845 0.26982 0.27139 0.27784 0.28406 0.28708 0.29932 0.30398 0.30649 0.30901 0.31536 0.32492 0.32691 0.32974 0.33075 0.33988 0.34927 0.35435 0.35809 0.36368 0.37095 0.37696 0.38367 0.38856 0.39344 0.40184 0.40498 0.40827 0.40943 0.41785 0.42280 0.42638 0.43196 0.43522 0.44726 0.44920 0.46121 0.46551 0.47344 0.47661 0.48869 0.49070 0.50285 0.50498 0.52107 0.52615 0.52987 0.53752 0.55736 0.56697 0.58476 0.60617 0.61965 0.64257 0.65837 0.66336 0.68541 0.69195 0.69416 0.73093 0.74296 0.75893 0.77658 0.78016 0.79036 0.79498 0.80763 0.81052 0.81993 0.82663 0.83194 0.85010 0.85650 0.85874 0.87475 0.87893 0.89637 0.90611 0.91436 0.92615 0.93247 0.94409 0.95578 0.96363 0.97304 0.98968 0.99866 1.01184 1.01853 1.03779 1.05532 1.05886 1.06369 1.07732 1.08984 1.09938 1.10688 1.11437 1.12125 1.13148 1.13807 1.14694 1.16025 1.17305 1.18457 1.18798 1.20280 1.21445 1.23112 1.24438 1.26003 1.29015 1.31343 1.32469 1.33403 1.34951 1.39575 1.47117 1.50811 1.52063 1.56492 1.68005 1.68305 1.71242 1.72845 22.38386 22.40406 22.44152 22.44642 22.49944 22.54288 22.55367 22.57118 22.60638 22.61157 22.62956 22.63764 22.63997 22.65017 22.65776 22.67438 31.45394 31.48015 31.50556 31.52261 41.54125 41.55341 41.55626 41.56582 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 O O O O N N N N 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 -0.354618 -0.259750 -0.285736 -0.244746 -0.145662 -0.397862 -0.377137 -0.616909 -0.184902 -0.493172 -0.371766 -0.488073 -0.152225 0.199386 -0.398353 0.011394 -0.178305 0.206380 -0.455240 0.180860 -0.516054 -0.723960 -0.735875 0.151310 0.300423 0.273783 0.225824 0.241833 0.243874 0.235718 0.262726 0.276908 0.199300 0.215585 0.218270 0.259143 0.352779 0.241310 0.223191 0.253733 0.243761 0.350570 0.213357 0.220385 0.206920 0.262170 0.217068 0.191313 0.377018 0.324055 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 N N N C C C C C C C C C C C C C C C C -0.354618 -0.259750 -0.285736 -0.244746 -0.145662 -0.045083 -0.026567 0.084164 0.115520 0.006436 0.113941 0.010371 0.124683 0.199386 0.016532 0.229665 0.080838 0.206380 0.009261 0.180860 -0.018561 -0.083299 -0.065325 0.151310 0.00000 -1.45154436e+00 5.88188332e-01 -1.04076217e+00 2.46867287e+02 -5.29655001e+00 1.91918509e+02 1.56947983e-01 7.54944020e+00 1.88079308e+02 -12.4639 -8.3052 -0.0008 -0.0007 -0.0002 4.0900 17.1316 26.7251 31.9048 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.9928 26.6777 31.8172 40.5530 44.5495 51.2975 62.2718 74.5110 95.4163 112.1556 120.9087 127.6463 146.3217 156.4087 160.5687 194.9941 204.2273 223.2192 227.7277 240.1552 243.8086 281.7672 301.6446 325.8056 331.0656 356.3332 391.9658 404.9167 412.9711 438.0892 468.1880 474.9007 502.2662 512.8029 538.2650 563.3988 598.2947 601.2976 636.2106 651.5618 675.7039 679.1835 686.9526 699.3790 711.8595 759.4961 790.8716 795.1315 818.2648 824.1785 841.4547 856.9585 866.3047 880.8471 905.3199 911.9262 921.3850 923.5875 949.3577 955.6885 969.2385 984.3408 994.0142 1004.4946 1010.8874 1042.0454 1073.4777 1085.7274 1091.2514 1114.9556 1117.7478 1126.2544 1129.1717 1144.8649 1157.9615 1168.2744 1176.5016 1182.7669 1198.2379 1221.2178 1232.3063 1245.3218 1248.2151 1256.7773 1269.2668 1270.5446 1290.2208 1290.5328 1295.6735 1304.3702 1311.6048 1319.5530 1324.0144 1326.2174 1329.6023 1335.2448 1338.9883 1355.2062 1375.7454 1379.4285 1395.4431 1406.0115 1450.0787 1451.8284 1454.8266 1465.5823 1472.5248 1475.2330 1475.7770 1480.0800 1483.7625 1485.5204 1499.3124 1547.2412 1600.7866 1608.5349 1645.8435 1670.0199 2922.2244 2962.3838 2965.2896 2969.0599 2982.8134 2986.5658 3012.2869 3015.3808 3016.5257 3023.5835 3030.3973 3031.5597 3049.2181 3057.7671 3060.1232 3064.3853 3072.5782 3079.7253 3081.7145 3099.1509 3099.7419 3112.6129 3334.9992 3474.7778 3563.0308 3607.3237 5.5547 4.5459 4.7138 5.0537 3.5778 3.4403 4.7482 6.6179 5.2130 3.4224 4.3327 4.8175 3.0644 2.5765 3.1874 2.7713 1.3661 3.1087 1.7614 4.0712 1.7521 3.0262 3.1997 7.7835 3.7346 3.4037 2.6851 2.9425 2.6048 3.7340 4.0015 3.3389 2.5291 2.3935 3.4468 3.2044 1.7965 2.1030 2.4778 2.2287 1.4226 2.5871 4.2757 2.9682 4.9398 3.7689 1.2886 2.4592 2.2933 2.7623 2.5893 2.4992 1.9342 2.5808 1.9626 2.0186 1.2159 2.3715 1.6667 1.8811 2.6626 2.8827 2.1108 2.2673 2.3268 2.0922 1.4562 3.3858 2.0364 1.7429 1.9086 2.6646 2.8305 1.8964 2.3480 1.3159 1.7735 1.5700 1.3304 1.4465 1.3705 1.3000 1.8428 1.4777 1.3762 1.5611 1.3352 1.3723 1.3917 1.4426 1.3464 1.5206 1.3931 1.5310 1.5295 1.3525 1.4784 2.5421 2.1625 1.2098 1.2180 6.8736 1.1141 1.0959 1.0841 1.0834 1.0546 1.1046 1.1332 1.0621 1.9090 1.1017 1.0478 4.1313 5.2031 1.5450 5.7272 9.2578 1.0824 1.0588 1.0378 1.0408 1.0787 1.0624 1.0603 1.0664 1.0730 1.0984 1.0724 1.0677 1.0871 1.0981 1.0993 1.0985 1.0990 1.1026 1.0992 1.1028 1.1000 1.1028 1.0601 1.0768 1.0785 1.0926 0.0009 0.0019 0.0028 0.0049 0.0042 0.0053 0.0108 0.0216 0.0280 0.0254 0.0373 0.0462 0.0387 0.0371 0.0484 0.0621 0.0336 0.0913 0.0538 0.1383 0.0614 0.1416 0.1715 0.4868 0.2412 0.2546 0.2431 0.2842 0.2617 0.4222 0.5168 0.4437 0.3759 0.3708 0.5884 0.5993 0.3789 0.4480 0.5909 0.5575 0.3827 0.7031 1.1888 0.8554 1.4749 1.2809 0.4749 0.9161 0.9047 1.1055 1.0802 1.0814 0.8553 1.1798 0.9477 0.9891 0.6082 1.1919 0.8851 1.0123 1.4738 1.6457 1.2288 1.3479 1.4009 1.3385 0.9887 2.3515 1.4288 1.2766 1.4050 1.9913 2.1263 1.4645 1.8550 1.0582 1.4463 1.2940 1.1255 1.2711 1.2263 1.1878 1.6916 1.3752 1.3063 1.4847 1.3095 1.3466 1.3765 1.4461 1.3647 1.5600 1.4388 1.5865 1.5931 1.4207 1.5617 2.7508 2.4114 1.3563 1.3974 8.0059 1.3803 1.3610 1.3519 1.3710 1.3473 1.4164 1.4541 1.3709 2.4762 1.4324 1.3877 5.8271 7.8555 2.3553 9.1404 15.2126 5.4457 5.4747 5.3767 5.4057 5.6546 5.5833 5.6687 5.7128 5.7525 5.9164 5.8026 5.7813 5.9550 6.0494 6.0655 6.0775 6.1128 6.1618 6.1503 6.2409 6.2274 6.2952 6.9472 7.6602 8.0667 8.3770 3.8523 0.8930 0.5663 0.8997 2.1908 1.7944 0.7453 3.4514 4.7326 7.0627 1.3435 0.6504 0.8373 0.6150 0.3923 3.9262 1.2221 6.0551 5.4087 26.7965 3.2174 8.1042 11.1514 8.3119 0.5616 1.6433 7.1163 19.4053 3.4773 13.5691 16.4373 8.0258 19.1927 2.9520 5.7279 34.6067 65.1549 46.3556 14.2220 102.4317 47.4328 126.8024 13.5086 23.1391 11.4143 10.7753 132.3382 22.7500 4.0431 4.3331 8.0356 1.3212 3.8180 4.9294 0.5566 7.4386 4.5240 10.3803 0.7445 6.6624 2.2786 6.4374 15.2818 0.4703 15.5651 4.2930 4.8535 2.5349 1.8591 12.9936 0.9277 8.7361 2.7200 5.9058 34.7812 13.2486 12.9938 2.7028 12.6817 6.4625 34.9852 16.5763 96.7008 9.2125 2.7911 12.6056 24.2818 9.2830 9.5419 0.8686 3.4256 9.0202 12.3219 2.3630 16.5984 10.5675 2.6576 45.4151 78.2762 20.7248 21.7005 177.7373 49.7122 18.3269 9.7014 38.1454 4.8563 62.7821 21.1798 7.6100 312.0166 4.5514 15.9707 309.1017 85.1107 127.2099 300.6556 492.5243 39.7299 17.1095 27.4767 35.0129 29.5010 29.3874 32.1256 9.7272 8.9628 13.8398 29.4955 19.0176 13.1620 12.2732 16.2913 78.8262 51.2140 17.2462 24.6187 19.0132 18.2162 9.6925 204.2349 64.3356 56.8093 66.0967 8 8 8 8 7 7 7 7 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 -0.04 -0.06 0.02 -0.05 0.10 -0.05 0.04 -0.01 -0.06 0.18 0.26 -0.07 -0.05 -0.01 0.00 -0.01 -0.10 0.01 0.07 0.10 -0.12 -0.03 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