Gaussian 09 GINC-KIMIK2027 CBGUSER 000090412 EM64L-G09RevD.01 16-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 298.2301999999998 0 1 AuxInfo=1/0/N:24,17,15,16,12,13,19,20,21,22,5,6,11,7,8,9,10,4,18,23,14,3,1,2/E:(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,17.3,19.3,20.3,21.3,23.1/rA:49O1ONCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3s5;s3s6;s3;s4;s9;s10;s10;s1s11;s12;s13;s15s16;s14;s18;s18;s19;s20;s2s21s22;s2;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s13;s15;s16;s17;s19;s20;s21;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24744.inp" -scrdir="/scratch/" chk=000090412.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000090412 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 2 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 15 15 16 16 17 18 18 19 19 20 20 21 21 22 22 24 24 24 14 23 24 7 8 9 5 6 10 25 7 26 27 8 28 29 30 31 32 33 11 34 35 12 13 14 36 37 15 38 16 39 18 17 40 17 41 42 19 20 21 43 22 44 23 45 23 46 47 48 49 1.229 1.3608 1.4268 1.4693 1.4692 1.463 1.5366 1.5367 1.5164 1.0999 1.531 1.0971 1.0984 1.531 1.0958 1.0972 1.0969 1.098 1.0978 1.0932 1.5286 1.0985 1.0978 1.3937 1.3936 1.5218 1.0934 1.0957 1.3948 1.0867 1.395 1.0836 1.4928 1.3949 1.0861 1.3949 1.0861 1.086 1.3761 1.3761 1.3948 1.0837 1.3949 1.0857 1.395 1.0866 1.3947 1.0846 1.0953 1.0954 1.0949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 7 7 8 5 5 5 6 6 10 4 4 4 7 7 26 4 4 4 8 8 28 3 3 3 5 5 30 3 3 3 6 6 32 3 3 3 11 11 34 4 4 12 9 9 9 14 14 36 10 10 15 10 10 16 1 1 11 12 12 17 13 13 17 15 15 16 14 14 19 18 18 21 18 18 22 19 19 23 20 20 23 2 2 21 2 2 2 47 47 48 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 24 8 9 9 6 10 25 10 25 25 7 26 27 26 27 27 8 28 29 28 29 29 5 30 31 30 31 31 6 32 33 32 33 33 11 34 35 34 35 35 12 13 13 14 36 37 36 37 37 15 38 38 16 39 39 11 18 18 17 40 40 17 41 41 16 42 42 19 20 20 21 43 43 22 44 44 23 45 45 23 46 46 21 22 22 47 48 49 48 49 49 117.0786 111.2176 110.4525 110.4569 109.8268 112.2683 107.9664 112.3089 106.6605 107.5318 111.1125 110.1678 110.1607 109.3136 109.4767 106.4964 111.1191 111.9867 110.3403 106.5936 109.5706 107.0749 111.1543 109.7895 110.9288 108.0142 109.5748 107.2569 111.1687 111.1934 112.0883 109.8443 104.5015 107.7882 111.0929 111.0367 109.4063 109.8244 108.5623 106.7912 119.9024 119.9242 120.1734 112.0479 110.8977 109.34 104.8185 109.0461 110.6173 119.9118 120.7933 119.2947 119.9117 122.9596 117.1028 122.0718 119.2203 118.7079 120.0117 120.0037 119.9845 120.0053 120.0413 119.9521 119.9861 120.0119 120.0019 118.6112 118.6225 122.7663 118.6175 123.9843 117.3982 118.6158 122.4953 118.889 120.0011 119.7088 120.2901 120.0014 116.168 123.8306 119.9977 120.0043 119.998 111.5559 111.5587 107.17 112.2678 106.9675 106.9661 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 24 24 23 23 23 8 8 8 9 9 9 7 7 7 9 9 9 7 7 7 8 8 8 6 6 6 10 10 10 25 25 25 5 5 5 10 10 10 25 25 25 5 5 6 6 25 25 4 4 4 26 26 26 27 27 27 4 4 4 28 28 28 29 29 29 3 3 3 34 34 34 35 35 35 4 4 13 13 4 4 12 12 9 9 36 36 37 37 10 10 38 38 10 10 39 39 1 1 11 11 12 12 40 40 13 13 41 41 14 14 20 20 14 14 19 19 18 18 43 43 18 18 44 44 19 19 45 45 20 20 46 46 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 24 24 24 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 21 22 47 48 49 5 30 31 5 30 31 6 32 33 6 32 33 11 34 35 11 34 35 7 26 27 7 26 27 7 26 27 8 28 29 8 28 29 8 28 29 12 13 12 13 12 13 3 30 31 3 30 31 3 30 31 3 32 33 3 32 33 3 32 33 14 36 37 14 36 37 14 36 37 15 38 15 38 16 39 16 39 1 18 1 18 1 18 17 40 17 40 17 41 17 41 19 20 19 20 16 42 16 42 15 42 15 42 21 43 21 43 22 44 22 44 23 45 23 45 23 46 23 46 2 22 2 22 2 21 2 21 -179.9966 -0.0204 63.2368 -63.2158 -179.9894 -59.3639 -178.8126 62.8181 177.6164 58.1677 -60.2016 59.3431 -63.3805 175.8911 -177.6397 59.6366 -61.0917 -178.1891 59.2769 -58.3456 58.3495 -64.1845 178.193 -52.8143 -174.1138 68.6863 -178.5241 60.1764 -57.0235 63.1178 -58.1817 -175.3816 52.7901 -66.2949 174.5362 178.4767 59.3917 -59.7772 -63.9641 176.9509 57.782 -90.0141 89.997 145.6404 -34.3485 28.6004 -151.3886 56.3737 176.8764 -66.5902 178.1725 -61.3248 55.2086 -65.5259 54.9767 171.5102 -56.328 67.1699 -177.4375 65.9406 -170.5615 -55.1689 -178.5218 -55.0239 60.3687 178.9784 -64.2778 57.9624 -57.7891 58.9547 -178.8051 58.6339 175.3777 -62.3821 179.9976 0.1562 -0.0135 -179.855 179.9973 -1.9051 0.0084 178.106 0.6538 -179.3204 -119.6928 60.333 121.8394 -58.1348 0.0125 -179.9378 179.8563 -0.094 -0.0022 179.57 -178.2091 1.3631 -179.971 -0.0065 0.004 179.9685 -0.0064 -179.8901 179.9439 0.0602 0.0012 179.885 -179.5714 0.3123 179.9618 -0.0497 -0.0012 179.9872 -179.9664 0.0285 -0.0034 179.9915 0.0048 179.9889 -179.9844 -0.0004 0.0045 -179.9961 -179.9906 0.0088 179.9725 -0.0037 -0.0114 -179.9877 -179.9772 -0.001 0.0234 179.9996 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 284 294 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18915 NPrTT= 95845 LenC2= 14183 LenP2D= 43772. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 5.40D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 284 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00190 0.00324 0.00403 0.00547 0.00594 0.00845 0.00858 0.01015 0.01337 0.01580 0.01824 0.01939 0.02110 0.02153 0.02155 0.02157 0.02157 0.02157 0.02160 0.02160 0.02161 0.02165 0.02181 0.02184 0.02204 0.02211 0.02220 0.02285 0.02307 0.02406 0.03202 0.03363 0.03916 0.04279 0.04326 0.04532 0.04886 0.04965 0.05011 0.05116 0.05260 0.05626 0.05695 0.05916 0.06175 0.07438 0.07985 0.08042 0.08832 0.09045 0.09189 0.09328 0.09393 0.09453 0.10028 0.10724 0.12198 0.12746 0.13028 0.13209 0.14223 0.15772 0.15926 0.15992 0.15999 0.16000 0.16000 0.16000 0.16001 0.16003 0.16006 0.16020 0.16090 0.16229 0.19016 0.20459 0.21748 0.21960 0.22000 0.22051 0.22371 0.22727 0.23499 0.24001 0.24074 0.24799 0.24980 0.25160 0.25374 0.27614 0.27884 0.28064 0.29001 0.29610 0.30014 0.30317 0.31385 0.32807 0.33697 0.33838 0.33918 0.33924 0.33953 0.33981 0.34002 0.34032 0.34056 0.34162 0.34176 0.34192 0.34206 0.34341 0.34431 0.34600 0.34761 0.35186 0.35220 0.35266 0.35271 0.35289 0.35386 0.35511 0.35551 0.35729 0.36409 0.38037 0.40276 0.42212 0.42532 0.42661 0.43690 0.45801 0.46160 0.46501 0.46550 0.46609 0.47379 0.49391 0.51061 0.54930 0.89168 RFO step: Lambda=-1.29739791D-07. 1 2 3 0.00202184 0.00000195 0.00000000 0.00000083 0.00000017 0.00000017 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 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 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 2.40020 2.63923 2.77362 2.80850 2.80562 2.80617 2.93598 2.93735 2.88434 2.10017 2.91065 2.09154 2.09144 2.91241 2.09157 2.09178 2.08990 2.12309 2.12422 2.08879 2.90749 2.11313 2.08735 2.68024 2.68531 2.89482 2.09435 2.09582 2.67215 2.07400 2.66800 2.07289 2.82901 2.67051 2.07150 2.67407 2.07162 2.07089 2.69310 2.68380 2.65107 2.06884 2.65775 2.06999 2.68313 2.06733 2.68469 2.06719 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2.11135 2.08910 2.08274 2.10786 2.10559 2.06972 2.09598 2.09242 2.09479 2.09913 2.09150 2.09255 2.08364 2.10009 2.09945 2.14683 2.07110 2.06525 2.11080 2.10036 2.07202 2.12059 2.05506 2.10753 2.09163 2.12338 2.06818 2.08076 2.08880 2.11362 2.01135 2.17449 2.09734 1.94083 1.94081 1.83248 1.91594 1.91613 1.91608 3.13948 -0.00173 1.07064 -1.07023 -3.14136 -1.03541 3.13914 1.08961 3.04105 0.93242 -1.11712 1.02758 -1.09774 3.13439 -3.06212 1.09574 -0.95530 -2.82265 1.29743 -0.73970 1.27588 -0.88723 -2.92436 -0.94396 -3.06624 1.15565 -3.13285 1.02805 -1.03324 1.07756 -1.04472 -3.10601 0.93789 -1.16409 3.06176 3.13065 1.02867 -1.02867 -1.08292 3.09829 1.04095 -2.09113 1.05557 2.03936 -1.09712 -0.02460 3.12211 1.00840 3.10039 -1.13748 3.13440 -1.05679 0.98853 -1.09976 0.99223 3.03755 -0.99475 1.14587 -3.09885 1.11284 -3.02973 -0.99126 -3.12221 -0.98159 1.05688 2.97123 -1.17671 0.85229 -1.12457 1.01068 3.03969 0.88815 3.02339 -1.23079 -3.13617 0.00481 0.00046 3.14144 3.13590 -0.00681 -0.00071 3.13977 -0.01707 3.12938 -2.17973 0.96672 2.09260 -1.04413 0.00025 -3.14129 -3.14073 0.00091 0.00026 3.14113 -3.14023 0.00065 -3.10922 0.02841 0.02752 -3.11804 -0.00072 -3.14156 3.14083 -0.00001 0.00046 3.14131 -3.14041 0.00044 3.13803 0.00115 0.00039 -3.13650 -3.13945 0.00131 -0.00163 3.13913 0.00097 -3.13925 3.13793 -0.00229 0.00148 -3.14077 -3.13925 0.00168 3.14082 -0.00113 -0.00210 3.13913 3.14112 -0.00008 0.00019 -3.14100 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000065 0.000014 0.009122 0.002022 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.769551e-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 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 15 15 16 16 17 18 18 19 19 20 20 21 21 22 22 24 24 24 14 23 24 7 8 9 5 6 10 25 7 26 27 8 28 29 30 31 32 33 11 34 35 12 13 14 36 37 15 38 16 39 18 17 40 17 41 42 19 20 21 43 22 44 23 45 23 46 47 48 49 1.2701 1.3966 1.4677 1.4862 1.4847 1.485 1.5537 1.5544 1.5263 1.1114 1.5402 1.1068 1.1067 1.5412 1.1068 1.1069 1.1059 1.1235 1.1241 1.1053 1.5386 1.1182 1.1046 1.4183 1.421 1.5319 1.1083 1.1091 1.414 1.0975 1.4118 1.0969 1.497 1.4132 1.0962 1.4151 1.0963 1.0959 1.4251 1.4202 1.4029 1.0948 1.4064 1.0954 1.4198 1.094 1.4207 1.0939 1.1067 1.1067 1.0994 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 23 7 7 8 5 5 5 6 6 10 4 4 4 7 7 26 4 4 4 8 8 28 3 3 3 5 5 30 3 3 3 6 6 32 3 3 3 11 11 34 4 4 12 9 9 9 14 14 36 10 10 15 10 10 16 1 1 11 12 12 17 13 13 17 15 15 16 14 14 19 18 18 21 18 18 22 19 19 23 20 20 23 2 2 21 2 2 2 47 47 48 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 24 8 9 9 6 10 25 10 25 25 7 26 27 26 27 27 8 28 29 28 29 29 5 30 31 30 31 31 6 32 33 32 33 33 11 34 35 34 35 35 12 13 13 14 36 37 36 37 37 15 38 38 16 39 39 11 18 18 17 40 40 17 41 41 16 42 42 19 20 20 21 43 43 22 44 44 23 45 45 23 46 46 21 22 22 47 48 49 48 49 49 117.9799 110.5779 111.5257 112.872 108.6696 112.8256 107.3241 112.4351 107.385 107.9336 111.0392 110.0262 109.6545 109.6644 108.8243 107.5563 111.2867 109.4595 109.9773 108.9148 109.6277 107.4892 111.2844 108.2442 111.1289 109.8581 109.0586 107.1743 111.4027 110.7415 109.0324 109.2135 109.3054 107.0366 112.1465 112.1788 108.2539 109.6616 108.2386 106.0945 120.7299 121.1423 118.1272 112.7697 111.3862 108.5009 108.58 109.4205 105.947 121.1558 119.1767 119.6675 120.9718 119.6842 119.344 120.7763 120.6428 118.5802 120.0916 119.8838 120.0246 120.2688 119.836 119.8951 119.3847 120.3266 120.2887 123.0074 118.6655 118.3267 120.942 120.3368 118.7206 121.5033 117.7431 120.7536 119.8418 121.6597 118.4984 119.2186 119.6829 121.0985 115.2372 124.5953 120.1675 111.2053 111.2025 104.9992 109.7644 109.786 109.783 -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 = 0.0001|-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 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 24 24 23 23 23 8 8 8 9 9 9 7 7 7 9 9 9 7 7 7 8 8 8 6 6 6 10 10 10 25 25 25 5 5 5 10 10 10 25 25 25 5 5 6 6 25 25 4 4 4 26 26 26 27 27 27 4 4 4 28 28 28 29 29 29 3 3 3 34 34 34 35 35 35 4 4 13 13 4 4 12 12 9 9 36 36 37 37 10 10 38 38 10 10 39 39 1 1 11 11 12 12 40 40 13 13 41 41 14 14 20 20 14 14 19 19 18 18 43 43 18 18 44 44 19 19 45 45 20 20 46 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 23 23 24 24 24 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 21 22 47 48 49 5 30 31 5 30 31 6 32 33 6 32 33 11 34 35 11 34 35 7 26 27 7 26 27 7 26 27 8 28 29 8 28 29 8 28 29 12 13 12 13 12 13 3 30 31 3 30 31 3 30 31 3 32 33 3 32 33 3 32 33 14 36 37 14 36 37 14 36 37 15 38 15 38 16 39 16 39 1 18 1 18 1 18 17 40 17 40 17 41 17 41 19 20 19 20 16 42 16 42 15 42 15 42 21 43 21 43 22 44 22 44 23 45 23 45 23 46 23 46 2 22 2 22 2 21 2 179.8766 -0.0958 61.3349 -61.3184 -179.9892 -59.333 179.8517 62.4191 174.199 53.3838 -64.0488 58.8895 -62.8725 179.6088 -175.3963 62.8418 -54.677 -161.6159 74.452 -42.2721 73.182 -50.7501 -167.4741 -54.0921 -175.6896 66.2049 -179.4915 58.911 -59.1946 61.7422 -59.8553 -177.9609 53.7416 -66.6982 175.4245 179.3692 58.9293 -58.9479 -62.0533 177.5068 59.6295 -119.9624 60.3265 116.7031 -63.008 -1.5516 178.7373 57.7785 177.6414 -65.1694 179.5874 -60.5497 56.6394 -63.0095 56.8534 174.0425 -56.9973 65.6466 -177.5564 63.7631 -173.593 -56.796 -178.8833 -56.2394 60.5576 170.2474 -67.3755 48.8679 -64.4271 57.95 174.1935 50.8946 173.2717 -70.4849 -179.6844 0.2793 0.0352 179.999 179.6699 -0.3951 -0.0485 179.8864 -1.0086 179.2827 -124.9478 55.3435 119.8475 -59.8612 0.0087 -179.983 -179.9549 0.0534 0.018 179.9746 -179.9172 0.0394 -178.0978 1.6648 1.6113 -178.6261 -0.04 -179.9944 179.9517 -0.0027 0.0268 179.9813 -179.9297 0.0248 179.7831 0.059 0.0198 -179.7043 -179.8671 0.0808 -0.0933 179.8546 0.0593 -179.8612 179.7878 -0.1327 0.0855 -179.9536 -179.8608 0.1001 179.9586 -0.0676 -0.1183 179.8554 179.9672 -0.004 0.0069 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 298.2301999999998 AuxInfo=1/0/N:24,17,15,16,12,13,19,20,21,22,5,6,11,7,8,9,10,4,18,23,14,3,1,2/E:(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,17.3,19.3,20.3,21.3,23.1/rA:49O1ONCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3s5;s3s6;s3;s4;s9;s10;s10;s1s11;s12;s13;s15s16;s14;s18;s18;s19;s20;s2s21s22;s2;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s13;s15;s16;s17;s19;s20;s21;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.297061 0.000000 4.225585 8.880438 0.000000 7.024631 11.326111 2.931500 0.000000 6.506116 11.310984 2.475130 1.536628 0.000000 6.369959 10.014027 2.475306 1.536716 2.514870 0.000000 5.048594 10.245320 1.469299 2.529791 1.530967 2.905565 0.000000 4.878142 8.848342 1.469235 2.529980 2.905508 1.530986 2.424879 0.000000 2.773736 7.938987 1.463036 4.300529 3.774261 3.774422 2.408655 2.408665 0.000000 8.499566 12.517496 4.333395 1.516418 2.535105 2.535781 3.886679 3.887197 5.754368 0.000000 2.410905 6.474967 2.467147 5.210100 4.941000 4.267129 3.773286 2.872732 1.528611 6.583702 0.000000 9.480652 13.760810 5.416066 2.519736 3.359508 3.758479 4.709674 4.992127 6.769361 1.393689 7.729582 0.000000 9.032397 12.491992 4.853006 2.519917 3.359561 2.907978 4.690938 4.390362 6.308249 1.393577 6.912816 2.415949 0.000000 1.228999 5.605007 3.821094 6.619299 6.261773 5.740886 4.937780 4.283827 2.529615 8.038736 1.521793 9.129458 8.423832 0.000000 10.814018 14.882558 6.685879 3.803058 4.585267 4.885510 6.015649 6.239543 8.078948 2.413802 8.980374 1.394770 2.789655 10.415584 0.000000 10.423480 13.718085 6.238718 3.803353 4.585511 4.266140 6.001201 5.769580 7.696914 2.413884 8.288020 2.789701 1.394977 9.803191 2.415875 0.000000 11.239712 14.863022 7.035491 4.303880 5.088942 5.089919 6.565648 6.566436 8.484243 2.787462 9.226247 2.416082 2.416160 10.717599 1.394917 1.394891 0.000000 2.351619 4.112211 5.057426 7.757091 7.530165 6.689499 6.301267 5.308169 3.916958 9.110616 2.593591 10.268541 9.353369 1.492796 11.508396 10.700014 11.703501 0.000000 3.573952 3.658330 5.232166 7.703800 7.653768 6.451736 6.623780 5.246160 4.401254 8.933171 2.885508 10.169701 8.995713 2.467652 11.324154 10.283030 11.375419 1.376057 0.000000 2.755267 3.658335 6.263082 9.010833 8.719349 8.002575 7.404246 6.577440 4.996576 10.401499 3.844027 11.520821 10.695459 2.467809 12.789085 12.051113 13.031361 1.376072 2.415934 0.000000 4.732368 2.386637 6.595221 8.972083 8.988319 7.649104 8.003616 6.524532 5.795961 10.141129 4.279381 11.398892 10.110731 3.746669 12.509535 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4.967022 4.150764 2.473915 2.509437 4.216198 3.743982 1.792599 0.000000 2.816219 8.405521 2.170071 4.660359 4.290085 4.178693 2.868872 2.705922 1.118222 6.179290 2.185267 7.091619 6.934012 2.847533 8.472546 8.338113 9.028827 4.251822 4.982211 5.229707 6.352889 6.555392 7.034736 9.330128 4.562149 4.990737 4.796731 4.700945 4.822285 3.181195 2.730100 2.539003 2.941038 0.000000 2.596233 8.335687 2.110152 4.886153 3.995329 4.606326 2.551882 3.401721 1.104577 6.306209 2.156639 7.401466 6.799674 2.713432 8.705695 8.196261 9.060940 4.151693 4.931849 5.102754 6.303776 6.444994 6.956991 9.241067 5.077684 4.626712 4.198674 4.817415 5.517430 2.246967 2.905814 3.697650 3.726586 1.776328 0.000000 3.167587 6.484942 2.850824 5.380109 5.298334 4.231133 4.277626 2.903218 2.199794 6.699154 1.108280 7.800985 7.098238 2.157968 9.048010 8.445419 9.338643 2.833243 2.896302 4.169249 4.227281 5.194803 5.214731 7.635384 5.642664 6.292646 5.395820 4.308369 4.697452 4.661056 4.640479 3.339570 2.189820 2.529437 3.090748 0.000000 3.150608 6.548213 2.664349 5.393860 4.897714 4.461082 3.948872 3.403208 2.163370 6.618319 1.109062 7.891859 6.756966 2.169436 9.066435 8.092645 9.159970 2.879086 2.948112 4.218403 4.284658 5.252674 5.276003 7.699336 5.905006 5.857151 4.693083 4.223233 5.221655 3.990129 4.649205 4.166406 3.016987 3.091412 2.543659 1.770231 0.000000 9.589882 14.222811 5.593698 2.756109 3.892378 3.852588 4.941875 4.919240 6.868830 2.175755 7.943910 1.097516 3.431047 9.320957 2.177237 3.914002 3.441379 10.512834 10.591102 11.777941 11.875627 12.956968 13.000362 15.439815 2.326026 3.771337 4.572252 4.530826 3.698993 5.830878 4.749139 4.734288 5.786805 6.866720 7.369647 7.818924 8.086676 0.000000 8.541367 12.070784 4.452741 2.776181 3.017202 3.058310 4.308788 4.334454 5.898805 2.183192 6.458424 3.433466 1.096924 7.932154 3.917005 2.171273 3.440187 8.834022 8.580995 10.200057 9.723948 11.193172 10.975957 13.388677 3.836656 3.529401 2.391306 2.439505 3.593145 4.837660 5.092471 5.121836 4.868077 6.582107 6.259319 6.525590 5.988070 4.342819 0.000000 11.874487 16.134844 7.709802 4.737673 5.750371 5.714347 7.074211 7.051621 9.096619 3.455630 10.061430 2.178477 3.916311 11.510542 1.096193 3.437427 2.179209 12.622365 12.543335 13.946112 13.762391 15.065123 14.978543 17.424660 4.684140 5.513844 6.092170 6.048312 5.449468 7.854799 7.067627 7.054325 7.806466 9.230088 9.564741 9.915523 10.031567 2.503446 5.013192 0.000000 11.036164 14.264663 6.918046 4.742436 5.190807 5.203823 6.639737 6.648508 8.379635 3.454598 8.926036 3.912737 2.176040 10.408691 3.436312 1.096257 2.179567 11.253164 10.889966 12.632489 11.945823 13.568594 13.250239 15.626693 5.584333 5.345408 4.674676 4.681901 5.370798 7.140957 7.295770 7.312400 7.143365 9.012076 8.729449 8.922012 8.422392 5.010250 2.494810 4.345503 0.000000 12.498752 16.162875 8.240984 5.478566 6.253139 6.237228 7.749701 7.739598 9.720910 3.952259 10.476169 3.444474 3.445186 11.979026 2.182177 2.183472 1.095870 12.948517 12.680702 14.326371 13.802322 15.342778 15.097654 17.517695 5.913266 6.140999 6.140822 6.114863 6.115522 8.389693 8.092399 8.092197 8.360039 10.123049 10.132562 10.381633 10.179146 4.348138 4.344346 2.515013 2.514160 0.000000 4.070509 4.532794 4.754764 7.208640 7.040965 5.944023 6.180950 4.934224 4.164147 8.333843 2.648404 9.559087 8.396560 2.810803 10.670591 9.637791 10.710929 2.192168 1.094782 3.442530 2.154696 3.926570 3.427722 5.849034 7.686004 8.072857 6.821759 5.634271 6.374619 6.354104 6.763435 5.583021 4.073722 4.718859 4.702875 2.361044 2.397426 9.754998 7.620193 11.616365 9.882324 11.679706 0.000000 2.462692 4.663971 6.490386 9.432358 8.838417 8.612959 7.443737 7.178645 5.091077 10.856944 4.193858 11.970306 11.241346 2.670504 13.280040 12.622736 13.584675 2.159912 3.426212 1.095389 3.915830 2.180239 3.440015 4.977505 9.577618 9.577647 8.900488 8.676022 9.215442 7.200027 7.631830 7.350586 6.738196 5.127923 4.971412 4.610879 4.650894 11.892649 10.556612 14.140656 13.027899 14.643970 4.337217 0.000000 5.848750 2.555196 7.256963 9.629279 9.504204 8.291391 8.675690 7.367047 6.603413 10.666305 5.065730 11.889129 10.609220 4.750005 12.928559 11.756905 12.872430 3.461330 2.185401 3.914372 1.093983 3.442056 2.166801 4.020608 10.127283 10.541854 9.207138 7.895264 8.599979 8.792557 9.255333 7.974463 6.423482 7.071864 7.045633 4.752887 4.806624 12.122588 9.785792 13.877716 11.881649 13.781966 2.503344 5.009609 0.000000 4.874344 2.786812 8.506293 11.400835 10.913361 10.384582 9.625847 9.036329 7.233051 12.747006 6.029972 13.913244 12.990021 4.676985 15.165813 14.318941 15.358981 3.450861 3.925742 2.167578 3.459719 1.093911 2.195534 2.592042 11.638605 11.744157 10.848718 10.301308 10.885880 9.431022 9.916323 9.307845 8.382028 7.359123 7.235928 6.197551 6.255354 13.911483 12.224644 16.061743 14.615674 16.382443 5.020454 2.508266 4.351068 0.000000 7.013895 2.134074 10.264804 13.017998 12.716530 11.830036 11.520640 10.561678 9.105836 14.293885 7.758385 15.444427 14.479755 6.602730 16.646642 15.751085 16.794897 5.206085 5.130072 4.227862 4.099976 2.882170 2.780643 1.106748 13.277297 13.630391 12.618525 11.691353 12.177153 11.451533 11.829509 10.843515 9.742641 9.210703 9.284262 7.660189 7.928404 15.466883 13.710276 17.535441 15.998077 17.782553 6.124885 4.775416 4.521033 2.387567 0.000000 7.003778 2.134032 10.235255 13.055303 12.582153 11.942542 11.427374 10.735721 9.112965 14.289315 7.764508 15.528440 14.344582 6.601398 16.695341 15.595108 16.731348 5.205859 5.129151 4.228042 4.098630 2.883137 2.780480 1.106740 13.426213 13.464262 12.357254 11.684054 12.420015 11.215799 11.861901 11.156250 9.983497 9.401191 9.129154 7.871375 7.728801 15.644488 13.487008 17.642969 15.752047 17.700796 6.122415 4.775213 4.518309 2.389928 1.810570 0.000000 8.184632 2.048943 11.067493 13.741920 13.444361 12.495446 12.371497 11.361426 10.046359 14.912892 8.601401 16.124744 14.936887 7.605666 17.245768 16.135474 17.255495 6.125443 5.710706 5.363409 4.426898 3.964987 3.326348 1.099403 14.123083 14.397438 13.211862 12.207822 12.840582 12.290659 12.812513 11.784804 10.488889 10.309445 10.229973 8.493160 8.558071 16.257243 14.096891 18.179167 16.266592 18.192865 6.581469 6.072371 4.476856 3.686268 1.804812 1.804772 0.000000 0.7217854 0.0591579 0.0560250 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= 269 269 269 269 269 MxSgAt= 49 MxSgA2= 49. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18915 NPrTT= 95845 LenC2= 13913 LenP2D= 42944. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 6.57D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 266 266 266 266 266 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1018.60669647808 -1018.75592765916 -0.149231181076 -1018.91934455221 -0.163416893052 -1015.71728560370 3.202058948508 -1018.66711724721 -2.949831643510 -1019.00739569583 -0.340278448625 -1019.02499412791 -0.017598432072 -1019.02648955827 -0.001495430359 -1019.02690814641 -0.000418588145 -1019.02691861382 -0.000010467413 -1019.02703942851 -0.000120814688 -1019.02703944180 -0.000000013291 -1019.02704003670 -0.000000594900 -1019.02704012153 -0.000000084826 -1019.02704018253 -0.000000061002 -1019.02704018513 -0.000000002601 -1019.02704018527 -0.000000000137 -1019.02704018524 0.000000000026 -1019.02704019 18 1.015425173337e+03 -6.078458123979e+03 2.190934151324e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=902825478. IVT= 274428 IEndB= 274428 NGot= 939524096 MDV= 49019559 LenX= 49019559 LenY= 48935018 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.09783603e-01 -6.23307631e-01 2.67718220e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000677734 0.057588464 0.004583379 0.000874929 -0.033151626 -0.002343481 0.002706906 -0.006559384 -0.004608052 -0.001605395 -0.007042321 0.000532431 0.000234259 0.002735253 -0.000653381 0.002649425 0.005782378 0.001052913 -0.006909922 -0.005786369 -0.010031606 -0.013096292 -0.011867492 -0.004648469 0.007665643 -0.004152111 -0.007249934 0.024186425 0.009778575 0.003923933 0.006248470 0.013848598 0.001776150 -0.007126118 0.005098255 0.004083449 -0.004228617 -0.010213325 -0.010060258 0.001816562 -0.035463527 -0.006534823 -0.009678494 0.005139671 0.004489795 -0.001913685 -0.007579733 -0.005611732 -0.012453026 -0.006759943 -0.001943100 -0.048496552 0.026745644 -0.001032200 0.013206705 -0.033807384 -0.001484972 0.028096147 0.002188237 0.002168485 -0.008786487 -0.018923234 -0.001937353 -0.000200783 0.026212519 0.001844699 0.003993097 0.010306084 0.001037071 0.020919988 -0.005748201 0.000974780 0.000153670 0.005382358 0.005600747 -0.004960539 0.004596301 0.000567355 0.000931197 -0.003980530 -0.004155053 -0.001839827 -0.001737673 -0.006098485 -0.001564456 -0.003680320 0.005121214 0.005076355 0.003437423 -0.004048819 -0.000830022 0.008321672 0.012950721 0.000873778 0.007370791 0.013981882 0.009253044 0.000258204 -0.001491577 0.002656860 0.007374037 0.010642625 -0.000076487 0.003697243 -0.003274071 -0.003012584 -0.009023289 0.002106811 -0.002497778 -0.007557234 -0.002731892 0.002536624 0.005603483 0.003948418 0.008453870 -0.000084072 -0.000116896 -0.005926843 0.002437811 0.002758162 -0.000513729 -0.005826271 -0.003690631 -0.006210060 -0.003159622 -0.000750274 -0.006411795 0.001128507 -0.000516242 -0.005817017 0.005685993 -0.000008273 0.003004479 -0.005838599 -0.000219041 0.006707803 -0.002317073 0.000285639 0.000261106 0.007761291 0.004319374 0.000731293 0.008242032 -0.003058752 0.000240139 -0.006461489 -0.000450667 0.057588464 0.010770708 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1019.05366932993 -1019.05419560385 -0.000526273917 -1019.05419594322 -0.000000339370 -1019.05439756295 -0.000201619725 -1019.05438990670 0.000007656241 -1019.05439886521 -0.000008958511 -1019.05439896040 -0.000000095185 -1019.05439905605 -0.000000095653 -1019.05439906797 -0.000000011919 -1019.05439906818 -0.000000000205 -1019.05439906831 -0.000000000129 -1019.05439907 11 1.013799963084e+03 -6.005994389038e+03 2.155745557044e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=902825478. IVT= 274428 IEndB= 274428 NGot= 939524096 MDV= 49019559 LenX= 49019559 LenY= 48935018 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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-0.00489 0.07675 0.01115 0.04615 0.00675 -0.04994 0.09797 -0.31636 -0.01932 0.00103 -0.08545 -0.09317 0.00107 0.00500 -0.00021 0.00121 -0.00891 -0.00126 0.00581 0.00562 -0.00585 -0.02290 -0.02291 -0.01543 -0.01066 0.01087 -0.04730 0.05535 -0.00072 -0.00572 -0.00765 0.00921 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S 1.13253 0.85917 0.97452 0.87014 1.34643 1.05738 0.96219 0.45375 0.21730 0.36099 1.13233 0.85936 0.94643 0.89977 0.95920 1.16846 1.30090 0.13888 0.37708 0.47592 1.15942 0.83083 0.83109 0.76815 0.89825 1.03435 1.07173 0.05329 0.20241 0.21652 1.17430 0.81403 0.72001 0.62942 0.86442 0.87706 0.88628 0.04203 0.09293 0.11596 1.17429 0.81414 0.72298 0.64349 0.87923 0.90022 0.88084 0.10642 0.17788 0.14696 1.17429 0.81415 0.72305 0.64356 0.85541 0.88268 0.92124 0.05925 0.15692 0.22480 1.17434 0.81417 0.73045 0.63251 0.84651 0.85472 0.92419 0.07101 0.12678 0.21058 1.17433 0.81417 0.72955 0.63945 0.90336 0.89516 0.83092 0.10481 0.15642 0.11426 1.17432 0.81416 0.73015 0.64107 0.79798 0.88310 0.95158 0.01603 0.10367 0.23897 1.17443 0.81390 0.75683 0.40808 0.90022 0.82731 0.84538 -0.15535 -0.02144 -0.09497 1.17423 0.81409 0.72306 0.65595 0.86544 0.90343 0.92103 0.09768 0.16726 0.21663 1.17440 0.81403 0.75163 0.56003 0.90521 0.84596 0.85941 0.08477 0.24266 0.23515 1.17437 0.81402 0.75074 0.54602 0.92003 0.83840 0.85763 0.16306 0.15359 0.18227 1.17464 0.81373 0.78848 0.36978 0.93416 0.85871 0.65987 0.05611 0.04824 0.18501 1.17442 0.81414 0.75505 0.52160 0.91814 0.83176 0.85271 0.11803 0.10887 0.12814 1.17442 0.81412 0.75413 0.53249 0.90315 0.84231 0.85810 -0.01485 0.20442 0.18297 1.17442 0.81417 0.75429 0.53475 0.91867 0.83812 0.84662 0.11776 0.15302 0.09584 1.17434 0.81387 0.74967 0.47515 0.90560 0.90666 0.80192 -0.10291 -0.25289 0.24080 1.17440 0.81398 0.75301 0.56869 0.94381 0.92185 0.74161 0.12019 0.03801 0.24224 1.17441 0.81396 0.75398 0.57675 0.91246 0.96532 0.72171 0.04206 0.18283 0.21071 1.17433 0.81407 0.74739 0.55545 0.89951 0.94605 0.78514 0.02647 0.18052 0.24631 1.17431 0.81409 0.74468 0.54378 0.94347 0.89623 0.80002 0.13141 0.02708 0.28488 1.17450 0.81399 0.78043 0.31921 0.83296 0.89485 0.79000 -0.08712 -0.04828 0.19836 1.17435 0.81431 0.74892 0.68951 0.72412 0.94350 0.96738 0.08496 0.20312 0.18663 0.51652 0.28082 0.51329 0.27842 0.51330 0.27630 0.51323 0.27475 0.51339 0.27886 0.51681 0.26448 0.51044 0.31846 0.50978 0.31746 0.51907 0.27694 0.51061 0.29500 0.51335 0.25439 0.51008 0.25554 0.50439 0.24538 0.51680 0.25177 0.51693 0.25239 0.51648 0.26079 0.51656 0.26172 0.51614 0.25743 0.51788 0.23260 0.50934 0.21429 0.51113 0.23528 0.51501 0.24016 0.51135 0.26246 0.51131 0.26217 0.51260 0.23845 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 O O N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.234401 -0.258335 -0.066035 -0.216441 -0.446468 -0.455352 -0.385261 -0.362428 -0.351029 0.545588 -0.538789 -0.473259 -0.400135 0.111265 -0.222860 -0.251259 -0.247663 0.287783 -0.317786 -0.354186 -0.375244 -0.359936 0.331107 -0.536788 0.202664 0.208290 0.210395 0.212028 0.207753 0.218710 0.171106 0.172765 0.203987 0.194392 0.232260 0.234381 0.250231 0.231432 0.230674 0.222725 0.221723 0.226428 0.249521 0.276370 0.253584 0.244832 0.226195 0.226520 0.248948 0.00000 1.04409257e+00 -7.04895224e-01 2.35932583e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.6538 -1.7917 0.5997 3.2577 -99.9120 -150.1064 -143.2873 -5.5899 -2.4813 3.2817 31.1899 -19.0046 -12.1854 -5.5899 -2.4813 3.2817 438.0110 -27.8633 -0.3723 -35.0288 -26.3620 13.0885 -16.6816 0.1972 -9.6735 -23.6041 -16827.3619 -1768.8378 -496.3077 132.9693 -257.6764 -26.5786 -22.6639 -15.1268 -26.1877 -4084.5165 -3870.9186 -350.3370 156.5700 53.2831 29.6576 0 -1019.0543991 8.016E-9 2.596E-5 23.1889464,-14.1294196,-9.0595268,-4.1559878,-1.8447783,2.4398631 C01 [X(C21H25N1O2)] 1.0440926 -0.7048952 0.2359326 @ -0.000002488 0.000038546 0.000000571 -0.000036940 -0.000022401 0.000010747 0.000001438 -0.000025007 -0.000047442 -0.000032980 -0.000003451 0.000017875 0.000008103 0.000016254 0.000011656 -0.000001435 -0.000006931 -0.000000908 -0.000023312 0.000030283 0.000018162 0.000019080 0.000023486 0.000032530 0.000016187 0.000018050 0.000026549 0.000022371 -0.000014984 -0.000085143 0.000007605 -0.000021068 -0.000111718 -0.000030945 -0.000003429 0.000027292 0.000046523 0.000038543 0.000051989 -0.000041506 -0.000042094 0.000058696 0.000010887 0.000031226 0.000020582 -0.000048791 -0.000017894 -0.000000286 0.000010248 -0.000020948 -0.000029028 0.000092058 -0.000029730 -0.000017094 -0.000062702 0.000036703 0.000001739 -0.000054352 0.000040001 -0.000005283 0.000028961 -0.000011030 0.000006615 0.000037383 -0.000062324 0.000005040 0.000013232 -0.000004790 -0.000007587 0.000031927 0.000085813 -0.000003446 0.000011286 -0.000004637 -0.000004968 -0.000002652 0.000004733 -0.000005224 0.000001327 0.000014491 0.000002452 -0.000018402 0.000010643 -0.000003164 0.000001359 0.000004126 0.000001322 -0.000001124 -0.000010208 -0.000002161 0.000006429 -0.000016605 -0.000016109 0.000019651 -0.000003840 -0.000014781 0.000006508 -0.000005929 -0.000003064 -0.000009816 0.000001756 -0.000008209 0.000012309 0.000001589 0.000005886 0.000014734 0.000014791 0.000041209 -0.000027467 0.000008934 0.000026304 0.000004143 0.000002538 -0.000005043 -0.000018642 -0.000020918 -0.000010677 -0.000004097 -0.000001964 -0.000005112 -0.000000890 0.000001243 0.000000478 -0.000003028 0.000002689 0.000001190 0.000011515 -0.000007073 0.000002574 0.000008168 -0.000011729 0.000001053 0.000000154 -0.000005120 0.000003127 0.000003429 0.000012131 0.000000431 -0.000011408 -0.000023861 0.000007040 -0.000010185 -0.000023720 -0.000000155 -0.000003855 -0.000016884 0.000003492 298.2301999999998 AuxInfo=1/0/N:24,17,15,16,12,13,19,20,21,22,5,6,11,7,8,9,10,4,18,23,14,3,1,2/E:(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,17.3,19.3,20.3,21.3,23.1/rA:49O1ONCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3s5;s3s6;s3;s4;s9;s10;s10;s1s11;s12;s13;s15s16;s14;s18;s18;s19;s20;s2s21s22;s2;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s13;s15;s16;s17;s19;s20;s21;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000090412 EM64L-G09RevD.01 16-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C21H25NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 298.2301999999998 0 1 AuxInfo=1/0/N:24,17,15,16,12,13,19,20,21,22,5,6,11,7,8,9,10,4,18,23,14,3,1,2/E:(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,17.3,19.3,20.3,21.3,23.1/rA:49O1ONCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3s5;s3s6;s3;s4;s9;s10;s10;s1s11;s12;s13;s15s16;s14;s18;s18;s19;s20;s2s21s22;s2;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s13;s15;s16;s17;s19;s20;s21;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25616.inp" -scrdir="/scratch/" chk=000090412-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 000090412 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000241 0.000045 0.078279 0.024557 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.333684e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1817.3944677029 290 676 290 87 87 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 298.2301999999998 AuxInfo=1/0/N:24,17,15,16,12,13,19,20,21,22,5,6,11,7,8,9,10,4,18,23,14,3,1,2/E:(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,17.3,19.3,20.3,21.3,23.1/rA:49O1ONCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3s5;s3s6;s3;s4;s9;s10;s10;s1s11;s12;s13;s15s16;s14;s18;s18;s19;s20;s2s21s22;s2;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s13;s15;s16;s17;s19;s20;s21;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.464284 0.000000 4.261150 9.055451 0.000000 7.173909 11.699617 2.972454 0.000000 6.511760 11.424722 2.498603 1.553654 0.000000 6.554203 10.450991 2.499894 1.554380 2.525084 0.000000 5.056922 10.385638 1.486194 2.550376 1.540247 2.921265 0.000000 5.105881 9.333850 1.484672 2.555522 2.923520 1.541180 2.442154 0.000000 2.796576 8.091247 1.484961 4.380900 3.823836 3.838149 2.456301 2.474502 0.000000 8.636956 12.864013 4.387581 1.526328 2.565808 2.560593 3.920886 3.921062 5.841831 0.000000 2.439476 6.613971 2.508962 5.373317 4.972072 4.456641 3.807239 3.123185 1.538576 6.735094 0.000000 9.703898 14.078361 5.531863 2.560026 3.664001 3.635215 4.941134 4.926144 6.921269 1.418323 7.899873 0.000000 9.133576 12.898102 4.911906 2.567550 3.163457 3.178838 4.592486 4.602992 6.395256 1.421005 7.095374 2.435402 0.000000 1.270133 5.732502 3.867691 6.800734 6.281947 5.957338 4.966331 4.557607 2.556997 8.203361 1.531875 9.340666 8.586763 0.000000 11.039725 15.198980 6.819898 3.865862 4.853049 4.824935 6.236553 6.220119 8.246376 2.467060 9.162692 1.414041 2.820138 10.631292 0.000000 10.538084 14.107589 6.323344 3.867855 4.483367 4.487273 5.960714 5.963998 7.806316 2.465247 8.474427 2.816492 1.411845 9.971122 2.441690 0.000000 11.421914 15.217306 7.161878 4.382697 5.191945 5.177312 6.673753 6.665255 8.638814 2.856390 9.421781 2.449566 2.451479 10.919791 1.413171 1.415057 0.000000 2.406794 4.235537 5.105196 7.965973 7.537542 6.948175 6.324170 5.627139 3.944136 9.297422 2.604217 10.474357 9.560964 1.497045 11.717257 10.903796 11.917139 0.000000 3.709953 3.676126 5.392090 8.035811 7.767354 6.838571 6.758063 5.697691 4.537078 9.237986 3.010167 10.451882 9.356732 2.568375 11.609004 10.628651 11.694138 1.425129 0.000000 2.830040 3.749918 6.351768 9.262572 8.762577 8.304241 7.463455 6.932231 5.065528 10.631248 3.897291 11.787548 10.927090 2.509561 13.056264 12.280497 13.287194 1.420204 2.443096 0.000000 4.867220 2.378548 6.770985 9.342329 9.113891 8.083971 8.147235 7.009811 5.939178 10.487894 4.412924 11.707129 10.531142 3.849444 12.821820 11.752660 12.847496 2.460699 1.402887 2.820726 0.000000 4.236369 2.494389 7.568189 10.428398 9.986599 9.369754 8.750514 8.057303 6.360460 11.746754 5.070151 12.926319 11.962333 3.816959 14.158967 13.280013 14.327133 2.466269 2.831890 1.406422 2.462038 0.000000 5.079994 1.396623 7.746634 10.462371 10.141867 9.270194 9.050404 8.088705 6.727537 11.680061 5.275088 12.888006 11.780514 4.338472 14.049317 13.035796 14.122379 2.842188 2.442626 2.438652 1.419849 1.420674 0.000000 7.128467 1.467735 10.174550 12.915012 12.571319 11.717578 11.444670 10.525034 9.092516 14.134134 7.685263 15.339637 14.213549 6.609609 16.497676 15.451154 16.554565 5.151069 4.896175 4.299864 3.728045 2.894629 2.455248 0.000000 7.264608 12.098233 3.333216 1.111362 2.162705 2.164147 2.773030 2.782473 4.549322 2.146960 5.681635 2.598509 3.456355 7.019387 4.011146 4.612170 4.839163 8.256766 8.444417 9.492484 9.775502 10.704831 10.830622 13.264072 0.000000 7.191443 12.394332 3.450185 2.194669 1.106796 3.494269 2.178229 3.922852 4.626465 2.814986 5.896212 3.613771 3.470948 7.109539 4.712189 4.600766 5.130597 8.428573 8.752850 9.591368 10.112710 10.856652 11.090670 13.499847 2.494556 0.000000 6.694057 11.195981 2.763429 2.189845 1.106744 2.808838 2.167330 3.336007 4.099033 2.811399 5.013460 4.099120 2.874496 6.345391 5.096034 4.169381 5.130109 7.486555 7.593975 8.742168 8.886510 9.897590 9.960221 12.378201 3.084708 1.785740 0.000000 6.746707 10.161565 2.772995 2.188014 2.810492 1.106811 3.342871 2.169371 4.121974 2.799610 4.487902 4.064984 2.884564 6.018900 5.059667 4.165405 5.105783 6.874242 6.603550 8.270857 7.783868 9.254988 9.037655 11.478058 3.084035 3.830674 2.641222 0.000000 7.255621 10.813106 3.450444 2.194777 3.493694 1.106925 3.917444 2.178672 4.644949 2.807855 5.136313 3.563493 3.497897 6.609289 4.663231 4.610403 5.107352 7.504637 7.296557 8.859923 8.470821 9.863136 9.687492 12.104367 2.493983 4.349468 3.831073 1.785132 0.000000 4.829848 10.350691 2.112103 3.509691 2.180069 3.922184 1.105928 3.390792 2.632889 4.736131 3.949699 5.779625 5.236460 4.892541 7.004249 6.559510 7.345883 6.268243 6.823372 7.304364 8.198249 8.610832 9.004884 11.339543 3.786433 2.517700 2.480806 4.161420 4.963930 0.000000 5.188422 10.854184 2.162122 2.830677 2.182821 3.345146 1.123492 2.739336 2.770151 4.240588 4.258399 4.995968 5.178033 5.277070 6.359097 6.500900 7.013171 6.704811 7.265256 7.758519 8.666526 9.091913 9.494034 11.854267 2.589142 2.488586 3.092646 4.039545 4.151975 1.794179 0.000000 5.227443 9.795559 2.156367 2.843254 3.353652 2.186105 2.737121 1.124089 2.777650 4.249745 3.620585 4.990369 5.195953 4.865734 6.352394 6.512874 7.014491 6.010302 6.234228 7.214359 7.546915 8.385104 8.529052 10.917515 2.607917 4.166320 4.039400 3.095865 2.489072 3.734042 2.553094 0.000000 4.936554 8.462304 2.120457 3.508602 3.922351 2.173337 3.397122 1.105339 2.679200 4.725677 2.744552 5.745720 5.241550 4.169361 6.966050 6.552603 7.319459 5.010536 4.892483 6.355625 6.136515 7.369090 7.272353 9.697087 3.791544 4.967022 4.150764 2.473915 2.509437 4.216199 3.743982 1.792599 0.000000 2.816219 8.405521 2.170071 4.660359 4.290085 4.178693 2.868871 2.705921 1.118221 6.179289 2.185267 7.091618 6.934012 2.847534 8.472546 8.338113 9.028826 4.251822 4.982211 5.229708 6.352889 6.555392 7.034737 9.330128 4.562149 4.990737 4.796730 4.700944 4.822284 3.181195 2.730100 2.539002 2.941037 0.000000 2.596232 8.335687 2.110153 4.886154 3.995329 4.606326 2.551883 3.401721 1.104577 6.306209 2.156639 7.401466 6.799674 2.713432 8.705695 8.196262 9.060940 4.151692 4.931848 5.102753 6.303776 6.444993 6.956991 9.241066 5.077685 4.626712 4.198674 4.817415 5.517430 2.246968 2.905814 3.697650 3.726586 1.776327 0.000000 3.167586 6.484942 2.850824 5.380109 5.298334 4.231133 4.277626 2.903218 2.199793 6.699154 1.108280 7.800985 7.098238 2.157967 9.048011 8.445420 9.338644 2.833243 2.896301 4.169249 4.227281 5.194803 5.214731 7.635384 5.642664 6.292646 5.395820 4.308369 4.697453 4.661056 4.640479 3.339570 2.189820 2.529437 3.090748 0.000000 3.150608 6.548213 2.664349 5.393861 4.897714 4.461082 3.948873 3.403209 2.163370 6.618319 1.109062 7.891859 6.756966 2.169436 9.066436 8.092646 9.159971 2.879086 2.948111 4.218403 4.284657 5.252674 5.276002 7.699336 5.905007 5.857152 4.693083 4.223233 5.221655 3.990130 4.649205 4.166406 3.016987 3.091412 2.543660 1.770230 0.000000 9.589881 14.222810 5.593698 2.756108 3.892379 3.852588 4.941875 4.919239 6.868830 2.175755 7.943910 1.097516 3.431047 9.320957 2.177237 3.914002 3.441380 10.512834 10.591101 11.777941 11.875626 12.956967 13.000361 15.439815 2.326025 3.771336 4.572252 4.530825 3.698993 5.830877 4.749139 4.734288 5.786805 6.866719 7.369647 7.818923 8.086676 0.000000 8.541367 12.070784 4.452742 2.776181 3.017203 3.058310 4.308788 4.334455 5.898806 2.183192 6.458424 3.433466 1.096924 7.932155 3.917005 2.171273 3.440187 8.834023 8.580995 10.200058 9.723948 11.193172 10.975957 13.388678 3.836656 3.529401 2.391307 2.439506 3.593145 4.837661 5.092471 5.121836 4.868078 6.582107 6.259320 6.525591 5.988070 4.342819 0.000000 11.874487 16.134844 7.709802 4.737672 5.750371 5.714347 7.074211 7.051621 9.096619 3.455630 10.061430 2.178477 3.916311 11.510543 1.096192 3.437427 2.179209 12.622365 12.543335 13.946112 13.762391 15.065122 14.978542 17.424660 4.684140 5.513843 6.092170 6.048312 5.449469 7.854798 7.067626 7.054325 7.806467 9.230088 9.564741 9.915523 10.031567 2.503446 5.013192 0.000000 11.036164 14.264663 6.918046 4.742435 5.190807 5.203823 6.639737 6.648509 8.379636 3.454598 8.926036 3.912737 2.176040 10.408691 3.436313 1.096257 2.179567 11.253165 10.889965 12.632489 11.945823 13.568594 13.250239 15.626694 5.584333 5.345409 4.674676 4.681902 5.370798 7.140957 7.295771 7.312400 7.143366 9.012076 8.729450 8.922012 8.422393 5.010250 2.494810 4.345502 0.000000 12.498752 16.162875 8.240984 5.478566 6.253140 6.237228 7.749701 7.739598 9.720911 3.952260 10.476169 3.444474 3.445187 11.979027 2.182177 2.183472 1.095870 12.948518 12.680702 14.326371 13.802322 15.342779 15.097654 17.517695 5.913266 6.140999 6.140823 6.114864 6.115523 8.389693 8.092400 8.092197 8.360040 10.123048 10.132563 10.381634 10.179146 4.348139 4.344346 2.515013 2.514161 0.000000 4.070509 4.532794 4.754764 7.208640 7.040964 5.944024 6.180950 4.934224 4.164146 8.333843 2.648403 9.559086 8.396560 2.810802 10.670592 9.637791 10.710929 2.192168 1.094781 3.442529 2.154696 3.926570 3.427722 5.849034 7.686004 8.072857 6.821759 5.634271 6.374619 6.354104 6.763434 5.583021 4.073722 4.718859 4.702874 2.361044 2.397426 9.754998 7.620193 11.616365 9.882324 11.679707 0.000000 2.462692 4.663971 6.490386 9.432358 8.838416 8.612959 7.443736 7.178644 5.091077 10.856944 4.193858 11.970305 11.241345 2.670503 13.280040 12.622736 13.584674 2.159912 3.426212 1.095390 3.915830 2.180239 3.440016 4.977506 9.577618 9.577647 8.900487 8.676021 9.215441 7.200027 7.631830 7.350585 6.738195 5.127923 4.971411 4.610879 4.650894 11.892648 10.556612 14.140655 13.027899 14.643970 4.337217 0.000000 5.848751 2.555196 7.256963 9.629279 9.504204 8.291392 8.675690 7.367048 6.603413 10.666305 5.065730 11.889129 10.609220 4.750005 12.928560 11.756906 12.872431 3.461331 2.185401 3.914372 1.093984 3.442056 2.166801 4.020607 10.127284 10.541854 9.207138 7.895265 8.599979 8.792558 9.255333 7.974464 6.423483 7.071865 7.045633 4.752888 4.806624 12.122588 9.785792 13.877716 11.881649 13.781966 2.503344 5.009610 0.000000 4.874344 2.786812 8.506294 11.400836 10.913361 10.384583 9.625847 9.036330 7.233052 12.747006 6.029973 13.913244 12.990021 4.676985 15.165814 14.318942 15.358981 3.450861 3.925743 2.167578 3.459719 1.093912 2.195534 2.592042 11.638606 11.744157 10.848718 10.301308 10.885880 9.431023 9.916324 9.307845 8.382028 7.359124 7.235928 6.197551 6.255354 13.911483 12.224645 16.061744 14.615675 16.382443 5.020455 2.508267 4.351068 0.000000 7.013895 2.134074 10.264803 13.017998 12.716529 11.830036 11.520640 10.561678 9.105836 14.293885 7.758384 15.444426 14.479755 6.602729 16.646642 15.751085 16.794897 5.206085 5.130072 4.227862 4.099976 2.882170 2.780643 1.106748 13.277298 13.630391 12.618525 11.691353 12.177153 11.451534 11.829509 10.843515 9.742640 9.210703 9.284261 7.660189 7.928404 15.466883 13.710276 17.535441 15.998077 17.782554 6.124885 4.775416 4.521034 2.387566 0.000000 7.003778 2.134033 10.235255 13.055303 12.582153 11.942542 11.427374 10.735721 9.112964 14.289315 7.764508 15.528440 14.344582 6.601398 16.695341 15.595109 16.731349 5.205859 5.129151 4.228042 4.098630 2.883136 2.780480 1.106740 13.426214 13.464263 12.357254 11.684054 12.420015 11.215800 11.861900 11.156250 9.983497 9.401191 9.129154 7.871374 7.728801 15.644487 13.487008 17.642969 15.752048 17.700796 6.122415 4.775213 4.518309 2.389928 1.810569 0.000000 8.184633 2.048943 11.067493 13.741920 13.444360 12.495447 12.371497 11.361426 10.046358 14.912892 8.601401 16.124743 14.936887 7.605666 17.245768 16.135474 17.255495 6.125443 5.710706 5.363409 4.426898 3.964987 3.326349 1.099403 14.123084 14.397439 13.211861 12.207822 12.840582 12.290659 12.812513 11.784804 10.488889 10.309445 10.229973 8.493160 8.558071 16.257243 14.096892 18.179167 16.266592 18.192866 6.581469 6.072372 4.476856 3.686268 1.804813 1.804772 0.000000 C21H25NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 298.2301999999998 AuxInfo=1/0/N:24,17,15,16,12,13,19,20,21,22,5,6,11,7,8,9,10,4,18,23,14,3,1,2/E:(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,17.3,19.3,20.3,21.3,23.1/rA:49O1ONCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3s5;s3s6;s3;s4;s9;s10;s10;s1s11;s12;s13;s15s16;s14;s18;s18;s19;s20;s2s21s22;s2;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s13;s15;s16;s17;s19;s20;s21;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7217854 0.0591579 0.0560250 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18915 NPrTT= 95845 LenC2= 13913 LenP2D= 42944. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 6.57D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 266 266 266 266 266 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1018.66240511248 -1018.79759556731 -0.135190454827 -1018.91253919813 -0.114943630815 -1015.78470845709 3.127830741033 -1018.67922937134 -2.894520914247 -1019.03128609683 -0.352056725489 -1019.05025089381 -0.018964796977 -1019.05317694918 -0.002926055373 -1019.05404719662 -0.000870247440 -1019.05408238415 -0.000035187532 -1019.05408704569 -0.000004661535 -1019.05437447296 -0.000287427276 -1019.05437498954 -0.000000516573 -1019.05437477341 0.000000216129 -1019.05437505268 -0.000000279278 -1019.05437506343 -0.000000010741 -1019.05437506381 -0.000000000382 -1019.05437506386 -0.000000000048 -1019.05437506387 -0.000000000018 -1019.05437506 19 1.013800073789e+03 -6.005994498326e+03 2.155745581771e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=902825962. IVT= 274912 IEndB= 274912 NGot= 939524096 MDV= 49019075 LenX= 49019075 LenY= 48934534 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523312 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=902565569. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 1.77D-14 1.00D-09 XBig12= 5.87D+02 1.50D+01. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 1.77D-14 1.00D-09 XBig12= 1.90D+02 2.93D+00. 147 vectors produced by pass 2 Test12= 1.77D-14 1.00D-09 XBig12= 6.25D-01 6.66D-02. 147 vectors produced by pass 3 Test12= 1.77D-14 1.00D-09 XBig12= 2.62D-04 2.22D-03. 88 vectors produced by pass 4 Test12= 1.77D-14 1.00D-09 XBig12= 5.50D-08 2.54D-05. 7 vectors produced by pass 5 Test12= 1.77D-14 1.00D-09 XBig12= 5.43D-12 2.25D-07. 2 vectors produced by pass 6 Test12= 1.77D-14 1.00D-09 XBig12= 1.37D-15 2.27D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-14 Solved reduced A of dimension 685 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 246.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 364.539 -7.253 222.271 -4.640 10.330 153.258 542.398 -32.588 470.620 -17.899 34.900 276.967 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4881.800S 2017-06-16T20:59:46.000+02:00 -18.80802 -18.74508 -13.98237 -9.98283 -9.98116 -9.96199 -9.92175 -9.91877 -9.91713 -9.91647 -9.91512 -9.91308 -9.91131 -9.91127 -9.90720 -9.90196 -9.90130 -9.90123 -9.90043 -9.90017 -9.89850 -9.89775 -9.88864 -9.88706 -0.98386 -0.93951 -0.83632 -0.78819 -0.77329 -0.72976 -0.70975 -0.69587 -0.68522 -0.67532 -0.66803 -0.65987 -0.64756 -0.59828 -0.56529 -0.56165 -0.55851 -0.54309 -0.53655 -0.51647 -0.49691 -0.48653 -0.48243 -0.45796 -0.44703 -0.43653 -0.42506 -0.42110 -0.41254 -0.41155 -0.40548 -0.39707 -0.39473 -0.38768 -0.38680 -0.38302 -0.37143 -0.37053 -0.36679 -0.36062 -0.35164 -0.34642 -0.34287 -0.33538 -0.32867 -0.32386 -0.31677 -0.30906 -0.30649 -0.29987 -0.29897 -0.29461 -0.28978 -0.28148 -0.27658 -0.27027 -0.26374 -0.24054 -0.22026 -0.21097 -0.20683 -0.19738 -0.15990 -0.08672 -0.04884 -0.03296 -0.03006 0.00069 0.03212 0.07647 0.08125 0.08353 0.09257 0.09636 0.10020 0.10076 0.10462 0.10816 0.11162 0.11442 0.12620 0.13448 0.13603 0.14086 0.14202 0.14513 0.15081 0.15318 0.15610 0.15871 0.15994 0.16359 0.16806 0.17050 0.17681 0.18375 0.18683 0.18871 0.19476 0.20232 0.20318 0.20567 0.21118 0.21974 0.22088 0.22167 0.22571 0.23260 0.24043 0.24415 0.25144 0.25317 0.25907 0.26582 0.27302 0.27358 0.28031 0.28252 0.28469 0.29233 0.29625 0.30459 0.31050 0.31450 0.31777 0.31958 0.32834 0.33234 0.33982 0.34225 0.34912 0.35196 0.35337 0.35844 0.36581 0.36683 0.37341 0.37551 0.37782 0.38441 0.38757 0.39128 0.39696 0.40111 0.40714 0.41071 0.41520 0.41958 0.42202 0.43146 0.43331 0.43779 0.44986 0.45553 0.45656 0.47024 0.47481 0.47896 0.48516 0.49259 0.49615 0.50107 0.50368 0.51933 0.52638 0.53031 0.53903 0.55697 0.58631 0.58879 0.59700 0.60919 0.62008 0.62105 0.62930 0.63497 0.64183 0.66244 0.66418 0.68197 0.70536 0.73141 0.73926 0.76547 0.76737 0.78273 0.79496 0.80471 0.81753 0.83009 0.83640 0.85698 0.87474 0.87998 0.89189 0.90756 0.91145 0.91813 0.92395 0.93418 0.94706 0.96208 0.96782 0.97706 0.97994 1.00200 1.01646 1.02153 1.02673 1.03553 1.04021 1.05632 1.06007 1.06827 1.08649 1.09846 1.11318 1.12722 1.12764 1.15272 1.16265 1.16900 1.17381 1.18174 1.18871 1.20822 1.23176 1.25158 1.25494 1.27122 1.30072 1.33152 1.33684 1.35843 1.44373 1.47430 1.47977 1.50379 1.52201 1.61981 1.68276 1.76616 22.30218 22.34730 22.49747 22.50140 22.51395 22.55681 22.56245 22.56296 22.57536 22.59349 22.60236 22.63941 22.66517 22.68279 22.68878 22.69317 22.69492 22.71736 22.71797 22.77628 22.78548 31.56697 41.54145 41.55305 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 O O N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.234381 -0.258343 -0.065979 -0.216109 -0.446614 -0.455401 -0.385262 -0.362445 -0.351075 0.545588 -0.538763 -0.473216 -0.400232 0.111215 -0.222858 -0.251237 -0.247679 0.287749 -0.317772 -0.354158 -0.375243 -0.359956 0.331157 -0.536784 0.202597 0.208287 0.210425 0.211994 0.207739 0.218724 0.171105 0.172760 0.203991 0.194394 0.232271 0.234373 0.250225 0.231416 0.230673 0.222720 0.221715 0.226435 0.249523 0.276366 0.253577 0.244830 0.226192 0.226517 0.248949 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O N C C C C C C C C C C C C C C C C C C C C C -0.234381 -0.258343 -0.065979 -0.013512 -0.027901 -0.035668 0.004568 0.014305 0.075591 0.545588 -0.054165 -0.241800 -0.169559 0.111215 -0.000139 -0.029522 -0.021244 0.287749 -0.068249 -0.077792 -0.121666 -0.115126 0.331157 0.164874 0.00000 1.04990066e+00 -6.81525552e-01 2.75293696e-01 3.64538922e+02 -7.25297355e+00 2.22270701e+02 -4.63969243e+00 1.03301190e+01 1.53257570e+02 -3.4806 -0.0013 -0.0010 0.0004 3.3742 4.9147 17.4638 21.9864 23.8260 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.4286 21.0350 23.8248 35.5516 57.2361 74.3118 80.6574 90.9530 103.8287 133.7285 135.4872 146.6253 198.1714 219.1924 223.0743 238.0993 268.6467 291.7079 294.7455 295.6597 315.6739 360.1903 376.2749 404.8585 414.5300 451.1483 467.1635 468.6833 489.1072 511.9726 528.5907 536.9673 569.8086 582.3566 617.0120 627.2838 637.5216 705.4445 718.3135 731.5899 768.3123 770.0200 787.3475 802.6912 805.4842 819.5696 824.8761 844.1979 849.8271 885.5942 906.8712 936.5711 964.4370 969.4997 972.2023 982.7598 984.2068 987.4925 989.3670 991.7229 993.7730 1005.3780 1027.3635 1037.5533 1042.8670 1070.8937 1084.0979 1103.2947 1108.4889 1112.0735 1113.7333 1130.5809 1137.0534 1158.2266 1159.4771 1170.7063 1172.9372 1188.0976 1194.6424 1209.1657 1219.9138 1239.2109 1248.5324 1253.9491 1270.9716 1287.4389 1298.0983 1301.8077 1305.1536 1314.0053 1329.7020 1337.1993 1341.7846 1362.3897 1366.8929 1375.4366 1385.1201 1396.1644 1427.2036 1435.0376 1438.3406 1442.0535 1448.7997 1458.9557 1461.0330 1465.6257 1469.0153 1472.1421 1477.8502 1482.7595 1499.4449 1558.2366 1586.1843 1591.3143 1613.1460 1621.2803 2813.0467 2826.1951 2880.4386 2957.2782 2967.3674 2973.3268 2988.9809 2991.5110 3021.1705 3025.1956 3031.0529 3050.8512 3051.1464 3056.4621 3058.6104 3112.5074 3116.3162 3130.7969 3131.3956 3141.3583 3146.2493 3146.3698 3160.2929 3166.6357 3172.0858 4.1967 4.1428 4.5018 4.3893 4.1574 3.7668 4.5629 3.6137 2.3571 4.5477 3.9392 4.8555 3.5624 2.4060 1.2428 2.2066 3.3779 3.0685 4.5105 3.4641 4.3855 2.4374 3.5337 2.7997 2.9505 3.4653 2.8394 2.8842 3.0108 3.9146 3.4408 2.9885 2.1581 5.7330 6.3990 7.0673 3.9035 1.6382 4.3390 3.0594 2.1555 3.7001 1.7236 2.5105 1.6246 3.4062 1.2506 1.6478 1.2485 3.0815 1.5471 1.7768 1.3676 2.4001 1.5254 4.6408 1.8320 1.5263 4.9770 1.3238 3.0116 2.4386 2.2036 1.9521 2.3029 1.7600 2.7623 2.1609 2.4176 1.2595 1.3453 2.1293 2.2906 1.3403 1.2729 1.0563 1.2499 1.1117 1.4544 1.9202 1.5856 3.2570 1.6379 1.6441 1.3621 1.2274 1.5140 1.3412 1.3533 1.7197 1.2921 1.3423 1.3743 1.5979 1.5057 4.6005 4.5686 1.4872 3.3409 1.1863 1.1840 2.1143 1.0911 1.0980 1.0890 1.0806 1.0500 1.0719 1.1240 2.1888 2.4708 7.6737 7.4610 5.9396 6.1604 6.6468 1.0717 1.0704 1.0709 1.0827 1.0327 1.0597 1.0595 1.0609 1.0952 1.0864 1.0869 1.1029 1.0911 1.1025 1.1043 1.0865 1.0861 1.0909 1.1000 1.0959 1.0879 1.0879 1.1014 1.0954 1.0967 0.0008 0.0011 0.0015 0.0033 0.0080 0.0123 0.0175 0.0176 0.0150 0.0479 0.0426 0.0615 0.0824 0.0681 0.0364 0.0737 0.1436 0.1538 0.2309 0.1784 0.2575 0.1863 0.2948 0.2704 0.2987 0.4156 0.3651 0.3733 0.4244 0.6046 0.5664 0.5077 0.4128 1.1455 1.4353 1.6384 0.9347 0.4803 1.3191 0.9648 0.7497 1.2926 0.6295 0.9530 0.6210 1.3480 0.5014 0.6919 0.5312 1.4239 0.7496 0.9182 0.7495 1.3292 0.8495 2.6408 1.0455 0.8769 2.8703 0.7671 1.7524 1.4523 1.3704 1.2382 1.4757 1.1892 1.9128 1.5498 1.7502 0.9177 0.9832 1.6036 1.7448 1.0593 1.0083 0.8530 1.0132 0.9246 1.2229 1.6541 1.3903 2.9469 1.5043 1.5232 1.2964 1.1986 1.5032 1.3392 1.3582 1.7494 1.3461 1.4141 1.4578 1.7474 1.6576 5.1279 5.1643 1.7081 4.0095 1.4393 1.4432 2.5904 1.3493 1.3770 1.3696 1.3676 1.3351 1.3686 1.4463 2.8353 3.2730 10.9779 11.0600 8.8617 9.4451 10.2938 4.9967 5.0372 5.2348 5.5788 5.3574 5.5198 5.5768 5.5939 5.8897 5.8577 5.8834 6.0483 5.9845 6.0684 6.0867 6.2017 6.2146 6.2998 6.3549 6.3715 6.3448 6.3453 6.4812 6.4715 6.5017 0.0307 0.3612 0.2539 1.1699 0.5185 3.1933 0.3413 1.3417 4.2891 1.2518 3.7541 1.1679 11.3786 0.4032 0.0053 0.6221 0.4724 3.3578 3.3753 3.3453 1.5140 2.4221 1.2311 0.0075 0.0780 10.7014 2.4953 2.9110 6.3353 1.4164 13.7318 10.9125 11.2812 31.1456 0.0921 3.6583 1.5842 55.1562 7.8422 0.3378 29.6941 9.8968 27.3295 8.2408 0.1813 15.3595 0.4698 55.5490 0.0129 3.0914 2.9962 8.7629 1.8816 97.4991 19.3704 36.0811 0.1361 4.5435 0.5645 0.2423 7.9666 3.5208 3.3200 5.8619 4.5474 13.6831 0.9322 39.2023 4.0781 0.1933 11.9697 41.8143 7.6046 0.6477 2.4956 0.0304 209.1956 0.1704 2.4846 4.7308 35.3106 178.3849 94.3402 9.8343 4.3790 14.7208 58.1951 7.1505 9.3101 115.8447 6.7570 0.8155 59.5354 7.7708 26.2696 74.4364 1.0116 6.0090 1.5636 18.7788 2.0392 6.2918 6.1847 10.8652 4.6091 1.4973 15.2808 53.0131 20.9012 17.9097 22.7526 105.5016 165.1602 1.7045 15.0561 149.8280 52.9025 127.8864 95.0874 21.7044 72.2312 26.6756 25.4275 32.9744 9.2873 59.6286 35.8024 17.1084 29.2987 57.1381 43.4390 9.9969 6.3864 13.8931 22.9386 48.8279 4.3547 5.7215 28.1358 16.8845 5.0983 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.01 -0.01 0.14 0.05 0.04 -0.03 0.00 -0.06 -0.08 0.00 -0.02 -0.03 -0.01 -0.05 -0.06 -0.01 -0.03 -0.05 0.00 -0.06 -0.09 0.01 -0.05 -0.07 0.00 -0.06 -0.08 -0.02 0.01 0.01 0.01 -0.05 -0.11 0.01 0.05 0.04 -0.08 0.00 0.03 0.01 -0.02 0.01 -0.02 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