Gaussian 09 GINC-KIMIK2033 CBGUSER 000235193 EM64L-G09RevD.01 17-Dec-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 298.2301999999998 0 1 AuxInfo=1/0/N:13,11,9,7,5,4,6,8,24,23,10,22,21,20,19,18,12,17,14,15,16,3,2,1/CRV:9.3,10.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3,21.3,23.1/rA:53OO1NCCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s1s10;s11;;s3s14;s1s2s3;s14;s15;s14;s17;s17;s18s20;s19;s21s23;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s3;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7226.inp" -scrdir="/scratch/" chk=000235193.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 000235193 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 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 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 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 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 1 1 2 3 3 3 4 4 4 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 14 14 14 15 17 17 18 18 19 19 20 20 21 21 22 23 23 24 12 16 16 15 16 46 5 6 25 26 7 27 28 8 29 30 9 31 32 10 33 34 11 35 36 12 37 38 13 39 40 41 42 43 44 45 15 17 19 18 20 21 22 47 23 48 22 49 24 50 51 24 52 53 1.4732 1.3851 1.2113 1.4304 1.3988 1.0275 1.5347 1.5346 1.1072 1.1072 1.5347 1.1072 1.1072 1.5346 1.1074 1.1074 1.5345 1.1071 1.1071 1.5329 1.1079 1.1079 1.5353 1.1069 1.1069 1.5235 1.1091 1.1091 1.5271 1.1076 1.1076 1.1031 1.1031 1.0957 1.0959 1.0959 1.4482 1.4199 1.4302 1.3812 1.4303 1.4329 1.4195 1.0957 1.3727 1.0908 1.3719 1.0879 1.3715 1.0894 1.0908 1.4245 1.0887 1.0893 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 12 15 15 16 5 5 5 6 6 25 4 4 4 7 7 27 4 4 4 8 8 29 5 5 5 9 9 31 6 6 6 10 10 33 7 7 7 11 11 35 8 8 8 12 12 37 9 9 9 13 13 39 1 1 1 10 10 41 11 11 11 43 43 44 15 15 17 3 3 14 1 1 2 14 14 20 15 15 22 14 14 23 17 17 22 17 17 24 18 18 20 19 19 24 21 21 23 1 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 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 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 16 16 46 46 6 25 26 25 26 26 7 27 28 27 28 28 8 29 30 29 30 30 9 31 32 31 32 32 10 33 34 33 34 34 11 35 36 35 36 36 12 37 38 37 38 38 13 39 40 39 40 40 10 41 42 41 42 42 43 44 45 44 45 45 17 19 19 14 18 18 2 3 3 20 21 21 22 47 47 23 48 48 22 49 49 24 50 50 20 51 51 24 52 52 23 53 53 115.2235 124.8536 117.7098 117.4366 111.3819 109.8294 109.8296 109.9336 109.9335 105.7809 111.4187 109.9086 109.9089 109.8343 109.8339 105.7824 111.3397 109.851 109.8509 109.9343 109.9348 105.781 111.4243 109.883 109.8826 109.8572 109.8571 105.7824 111.1516 109.7841 109.7836 110.0417 110.042 105.9043 111.4853 109.9738 109.974 109.769 109.7689 105.7082 110.681 110.6544 110.654 109.7434 109.7429 105.2278 111.712 109.8636 109.8636 109.7019 109.7018 105.8281 102.8822 107.7881 107.8004 113.8783 113.878 110.0295 111.1824 111.6195 111.6192 107.4096 107.4099 107.37 117.8882 123.4233 118.6885 117.387 121.7502 120.8628 123.5165 106.7556 129.7279 120.092 119.2172 120.6908 119.9965 121.2857 118.7178 120.9614 119.2617 119.777 120.2553 118.7662 120.9785 120.688 118.4272 120.8848 120.9052 118.1912 120.9035 120.2711 120.8923 118.8365 120.1739 121.0031 118.823 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 16 12 12 16 16 46 46 15 15 46 46 6 6 6 25 25 25 26 26 26 5 5 5 25 25 25 26 26 26 4 4 4 27 27 27 28 28 28 4 4 4 29 29 29 30 30 30 5 5 5 31 31 31 32 32 32 6 6 6 33 33 33 34 34 34 7 7 7 35 35 35 36 36 36 8 8 8 37 37 37 38 38 38 9 9 9 39 39 39 40 40 40 17 17 19 19 15 15 19 19 15 15 17 17 3 3 14 14 14 14 21 21 14 14 20 20 15 15 47 47 14 14 48 48 17 17 49 49 17 17 50 50 19 19 52 52 1 1 1 1 1 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 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 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 12 12 12 16 16 15 15 15 15 16 16 16 16 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 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 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 22 22 22 22 24 24 24 24 24 24 24 24 10 41 42 2 3 14 18 14 18 1 2 1 2 7 27 28 7 27 28 7 27 28 8 29 30 8 29 30 8 29 30 9 31 32 9 31 32 9 31 32 10 33 34 10 33 34 10 33 34 11 35 36 11 35 36 11 35 36 12 37 38 12 37 38 12 37 38 13 39 40 13 39 40 13 39 40 1 41 42 1 41 42 1 41 42 43 44 45 43 44 45 43 44 45 3 18 3 18 20 21 20 21 23 48 23 48 22 47 22 47 22 49 22 49 24 50 24 50 20 51 20 51 24 52 24 52 18 51 18 51 23 53 23 53 21 53 21 53 179.9055 -59.4659 59.2716 -0.0079 179.993 -179.9999 0.0001 -0.0011 179.999 179.9984 -0.0007 -0.0005 -179.9995 179.9971 -58.0173 58.0117 -57.9707 64.0149 -179.956 57.9649 179.9505 -64.0205 179.9955 57.9759 -57.9844 58.0236 -63.996 -179.9563 -58.0324 179.948 63.9877 179.9906 57.9898 -58.0091 57.962 -64.0388 179.9623 -57.9807 -179.9815 64.0197 179.993 58.009 -58.023 -58.0357 179.9803 63.9483 58.0214 -63.9625 -179.9946 -179.9944 58.013 -58.0018 -57.9786 -179.9713 64.014 57.9905 -64.0021 179.9831 179.9902 58.108 -58.1283 -58.1757 179.9421 63.7058 58.1566 -63.7257 -179.962 -179.9957 58.0202 -58.0118 -57.8848 -179.8689 64.0991 57.8932 -64.0908 179.8772 179.9833 63.6263 -63.6452 -57.6012 -173.9582 58.7704 57.5685 -58.7885 173.9401 -179.9855 -60.0684 60.0972 -57.9086 62.0086 -177.8258 57.9375 177.8546 -61.9798 180.0 -0.0001 0.0 179.9999 0.0001 -180.0 -179.9999 0.0 180.0 -0.0001 0.0 179.9999 -180.0 -0.0001 0.0001 -180.0 0.0 179.9999 -180.0 0.0 -0.0001 180.0 179.9999 0.0 0.0 -180.0 -179.9999 0.0001 0.0 179.9999 -179.9999 0.0 0.0 180.0 -180.0 0.0 0.0001 180.0 -180.0 -0.0001 -0.0001 -180.0 -179.9999 0.0002 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 299 318 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 53 53 53 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= 20503 NPrTT= 102969 LenC2= 13230 LenP2D= 40615. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 3.87D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 299 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00300 0.00306 0.00307 0.00308 0.00309 0.00310 0.00332 0.00408 0.00455 0.00724 0.01289 0.01493 0.01623 0.01683 0.01706 0.01714 0.01727 0.01877 0.01885 0.01939 0.01968 0.02008 0.02061 0.02100 0.02102 0.02130 0.02177 0.02249 0.02277 0.03394 0.03398 0.03413 0.03423 0.03443 0.03449 0.03474 0.03685 0.04762 0.04767 0.04768 0.04771 0.04779 0.04802 0.04823 0.04856 0.05281 0.05478 0.05543 0.05558 0.07018 0.07995 0.08345 0.08371 0.08408 0.08410 0.08424 0.08458 0.08460 0.11138 0.12029 0.12140 0.12243 0.12255 0.12259 0.12274 0.12287 0.12302 0.12310 0.13566 0.15350 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16006 0.16015 0.16045 0.21393 0.21850 0.21905 0.21907 0.21908 0.21909 0.21918 0.21935 0.21949 0.22079 0.22432 0.22614 0.22871 0.23457 0.24289 0.24790 0.24993 0.25087 0.26515 0.28823 0.28948 0.28995 0.28999 0.29001 0.29016 0.29575 0.29740 0.30774 0.32559 0.32693 0.32759 0.32819 0.32842 0.32853 0.32867 0.32877 0.32882 0.32894 0.32898 0.32903 0.32907 0.32907 0.32923 0.32927 0.33343 0.33372 0.33829 0.34052 0.34138 0.34167 0.34691 0.34717 0.34872 0.34891 0.34958 0.35077 0.35355 0.36041 0.36769 0.38432 0.38917 0.39456 0.39838 0.41404 0.42655 0.43137 0.43876 0.46505 0.48468 0.48564 0.49523 0.50074 0.57538 0.88441 RFO step: Lambda=-1.36526672D-07. 1 2 0.00084948 0.00000028 0.00000009 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 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 2.81477 2.66328 2.37336 2.68318 2.62105 1.92794 2.92001 2.92003 2.09807 2.09811 2.92062 2.09805 2.09804 2.91987 2.09750 2.09750 2.92011 2.09823 2.09828 2.92347 2.09760 2.09759 2.92148 2.09823 2.09825 2.88819 2.09209 2.09209 2.91774 2.09629 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-0.00006 -0.00004 -0.00007 -0.00010 -0.00008 -0.00012 0.00000 0.00002 -0.00001 -0.00008 -0.00002 -0.00012 -0.00011 -0.00006 -0.00015 -0.00001 0.00004 -0.00005 -0.00001 0.00007 -0.00008 -0.00004 0.00004 -0.00011 0.00002 0.00010 -0.00005 0.00004 0.00007 -0.00001 -0.00002 0.00001 -0.00008 0.00009 0.00012 0.00004 -0.00002 -0.00012 0.00009 -0.00010 -0.00021 0.00001 0.00006 -0.00005 0.00017 -0.00001 -0.00003 0.00001 -0.00005 -0.00006 -0.00003 0.00004 0.00003 0.00006 -0.00006 0.00000 -0.00004 0.00002 0.00002 0.00002 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00004 0.00006 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.81474 2.66338 2.37346 2.68309 2.62123 1.92790 2.91992 2.91997 2.09812 2.09815 2.92053 2.09810 2.09808 2.91978 2.09753 2.09753 2.92002 2.09829 2.09833 2.92334 2.09763 2.09762 2.92142 2.09828 2.09830 2.88819 2.09212 2.09213 2.91767 2.09632 2.09635 2.09024 2.09008 2.08936 2.09111 2.09109 2.74297 2.74139 2.71339 2.65386 2.70811 2.71100 2.69327 2.06265 2.64119 2.07288 2.63521 2.07069 2.63636 2.07214 2.06990 2.70035 2.06990 2.06963 2.00621 2.23311 2.06263 1.98744 1.98062 1.90630 1.90599 1.90664 1.90649 1.85352 1.97532 1.90819 1.90817 1.90714 1.90703 1.85407 1.97155 1.90826 1.90814 1.90842 1.90856 1.85531 1.98070 1.90642 1.90628 1.90656 1.90626 1.85331 1.97277 1.90480 1.90494 1.91117 1.91141 1.85503 1.97704 1.90884 1.90891 1.90563 1.90574 1.85361 1.94286 1.91836 1.91813 1.90717 1.90766 1.86810 1.97284 1.90465 1.90454 1.91223 1.91189 1.85388 1.87407 1.89429 1.89473 1.95600 1.95606 1.88703 1.94726 1.93711 1.93684 1.88123 1.88124 1.87734 2.06403 2.15860 2.06056 2.05661 2.12560 2.10098 2.16611 1.87745 2.23963 2.09356 2.08013 2.10950 2.09814 2.08350 2.10155 2.11911 2.11555 2.04852 2.09493 2.07794 2.11031 2.11750 2.06508 2.10060 2.11473 2.06985 2.09861 2.10054 2.09200 2.09065 2.08853 2.10308 2.09157 3.13182 -1.03352 1.01366 -0.00210 3.13953 3.13859 -0.00333 -0.00379 3.13748 3.14018 -0.00137 -0.00065 3.14097 3.14082 -1.01219 1.01082 -1.01060 1.11958 -3.14061 1.00947 3.13965 -1.12053 -3.14119 1.01271 -1.01181 1.01042 -1.11887 3.13980 -1.01011 -3.13940 1.11927 -3.14025 1.01113 -1.00892 1.01218 -1.11963 -3.13968 -1.00960 -3.14141 1.12172 3.13971 1.00856 -1.01192 -1.01428 3.13776 1.11728 1.01056 -1.12059 -3.14106 3.14100 1.01112 -1.01211 -1.01045 -3.14033 1.11963 1.00967 -1.12021 3.13974 3.13906 1.02350 -1.02811 -1.01654 -3.13210 1.09947 1.01113 -1.10443 3.12714 -3.14071 1.01002 -1.00877 -1.00903 -3.14149 1.12290 1.01064 -1.12182 -3.14061 3.13869 1.06005 -1.06528 -1.02241 -3.10105 1.05680 1.01658 -1.06207 3.09579 3.14078 -1.04401 1.04254 -1.01420 1.08420 -3.11244 1.01296 3.11136 -1.08527 3.14049 -0.00078 -0.00124 3.14067 0.00049 -3.14131 -3.14097 0.00041 3.14141 -0.00078 -0.00032 3.14067 -3.14076 0.00087 0.00050 -3.14106 0.00009 3.14154 -3.14129 0.00016 -0.00020 3.14152 3.14118 -0.00029 0.00011 3.14152 -3.14153 -0.00011 0.00001 3.14144 -3.14101 0.00042 -0.00040 3.14138 3.14134 -0.00007 -0.00012 -3.14153 3.14134 -0.00007 0.00022 -3.14155 -3.14121 0.00020 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000107 0.000016 0.003317 0.000849 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.365050e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 1 1 2 3 3 3 4 4 4 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 14 14 14 15 17 17 18 18 19 19 20 20 21 21 22 23 23 24 12 16 16 15 16 46 5 6 25 26 7 27 28 8 29 30 9 31 32 10 33 34 11 35 36 12 37 38 13 39 40 41 42 43 44 45 15 17 19 18 20 21 22 47 23 48 22 49 24 50 51 24 52 53 1.4895 1.4093 1.2559 1.4199 1.387 1.0202 1.5452 1.5452 1.1103 1.1103 1.5455 1.1102 1.1102 1.5451 1.1099 1.1099 1.5453 1.1103 1.1104 1.547 1.11 1.11 1.546 1.1103 1.1103 1.5284 1.1071 1.1071 1.544 1.1093 1.1093 1.1061 1.106 1.1056 1.1065 1.1065 1.4515 1.4507 1.4359 1.4044 1.4331 1.4346 1.4252 1.0915 1.3976 1.0969 1.3945 1.0957 1.3951 1.0965 1.0953 1.429 1.0953 1.0952 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 12 15 15 16 5 5 5 6 6 25 4 4 4 7 7 27 4 4 4 8 8 29 5 5 5 9 9 31 6 6 6 10 10 33 7 7 7 11 11 35 8 8 8 12 12 37 9 9 9 13 13 39 1 1 1 10 10 41 11 11 11 43 43 44 15 15 17 3 3 14 1 1 2 14 14 20 15 15 22 14 14 23 17 17 22 17 17 24 18 18 20 19 19 24 21 21 23 1 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 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 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 16 16 46 46 6 25 26 25 26 26 7 27 28 27 28 28 8 29 30 29 30 30 9 31 32 31 32 32 10 33 34 33 34 34 11 35 36 35 36 36 12 37 38 37 38 38 13 39 40 39 40 40 10 41 42 41 42 42 43 44 45 44 45 45 17 19 19 14 18 18 2 3 3 20 21 21 22 47 47 23 48 48 22 49 49 24 50 50 20 51 51 24 52 52 23 53 53 114.9596 127.9321 118.1822 113.8857 113.4849 109.2224 109.2053 109.2415 109.2339 106.195 113.187 109.3293 109.3285 109.2695 109.2636 106.2259 112.9702 109.3328 109.3266 109.3432 109.3514 106.2976 113.491 109.2291 109.2223 109.2367 109.22 106.1826 113.0339 109.1376 109.1453 109.501 109.5147 106.2835 113.2836 109.3684 109.3717 109.1831 109.1892 106.1998 111.3246 109.9145 109.9012 109.2727 109.2995 107.0269 113.0402 109.128 109.1219 109.5618 109.5431 106.2158 107.373 108.5295 108.5542 112.0746 112.0781 108.1239 111.5771 110.9883 110.9731 107.783 107.7839 107.5618 118.2595 123.676 118.0646 117.8372 121.7835 120.3793 124.1204 107.5534 128.3262 119.9509 119.1802 120.8689 120.2137 119.3742 120.4121 121.416 121.2084 117.3756 120.0329 119.0583 120.9088 121.3231 118.3216 120.3553 121.1637 118.5976 120.2387 120.3501 119.8611 119.7888 119.666 120.495 119.839 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 16 12 12 16 16 46 46 15 15 46 46 6 6 6 25 25 25 26 26 26 5 5 5 25 25 25 26 26 26 4 4 4 27 27 27 28 28 28 4 4 4 29 29 29 30 30 30 5 5 5 31 31 31 32 32 32 6 6 6 33 33 33 34 34 34 7 7 7 35 35 35 36 36 36 8 8 8 37 37 37 38 38 38 9 9 9 39 39 39 40 40 40 17 17 19 19 15 15 19 19 15 15 17 17 3 3 14 14 14 14 21 21 14 14 20 20 15 15 47 47 14 14 48 48 17 17 49 49 17 17 50 50 19 19 52 1 1 1 1 1 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 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 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 12 12 12 16 16 15 15 15 15 16 16 16 16 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 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 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 22 22 22 22 24 24 24 24 24 24 24 10 41 42 2 3 14 18 14 18 1 2 1 2 7 27 28 7 27 28 7 27 28 8 29 30 8 29 30 8 29 30 9 31 32 9 31 32 9 31 32 10 33 34 10 33 34 10 33 34 11 35 36 11 35 36 11 35 36 12 37 38 12 37 38 12 37 38 13 39 40 13 39 40 13 39 40 1 41 42 1 41 42 1 41 42 43 44 45 43 44 45 43 44 45 3 18 3 18 20 21 20 21 23 48 23 48 22 47 22 47 22 49 22 49 24 50 24 50 20 51 20 51 24 52 24 52 18 51 18 51 23 53 23 53 21 53 21 179.4532 -59.2032 58.0914 -0.1041 179.8703 179.8323 -0.1829 -0.2127 179.7721 179.9357 -0.0913 -0.0209 179.9521 179.9614 -57.9857 57.9166 -57.896 64.1569 -179.9408 57.841 179.8939 -64.2038 -179.9771 58.0205 -57.9686 57.891 -64.1115 179.8994 -57.8725 -179.875 64.1359 -179.9245 57.93 -57.8054 57.9891 -64.1564 -179.8917 -57.8434 -179.989 64.2757 179.8955 57.7882 -57.9742 -58.1079 179.7849 64.0224 57.901 -64.2063 -179.9688 179.9707 57.9344 -57.9827 -57.888 -179.9243 64.1586 57.8503 -64.186 179.8969 179.8556 58.6383 -58.9023 -58.241 -179.4583 63.0011 57.9324 -63.2848 179.1745 -179.9518 57.8658 -57.7977 -57.8121 -179.9946 64.342 57.8999 -64.2826 -179.9461 179.8347 60.7435 -61.0417 -58.5738 -177.6651 60.5498 58.2419 -60.8494 177.3655 179.954 -59.8156 59.7329 -58.1067 62.1237 -178.3279 58.0361 178.2665 -62.185 179.9402 -0.0448 -0.0689 179.9461 0.0273 -179.9849 -179.9642 0.0236 179.9905 -0.0442 -0.0185 179.9468 -179.955 0.0464 0.0294 -179.9692 0.0057 179.9973 -179.9819 0.0097 -0.0112 179.996 179.9765 -0.0164 0.0048 179.995 -179.9966 -0.0064 0.0003 179.991 -179.9662 0.0245 -0.0224 179.9876 179.9862 -0.0039 -0.0072 -179.9966 179.9855 -0.0039 0.0129 -179.9977 -179.9779 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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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 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 1 1.2493 2.0435 -0.0260 2.3953 -133.0513 -143.0178 -149.2059 -7.7795 0.0787 -0.0414 8.7071 -1.2595 -7.4476 -7.7795 0.0787 -0.0414 -362.2481 27.5328 -1.7747 -101.2514 1.6482 -0.0652 -19.0935 -5.7239 -0.9386 0.9200 -32900.5318 -1788.8143 -222.4827 -390.9503 35.2378 -224.9230 9.1839 34.9299 10.6311 -5721.6249 -5845.9093 -366.5751 -0.3248 12.7651 -12.7051 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:13,11,9,7,5,4,6,8,24,23,10,22,21,20,19,18,12,17,14,15,16,3,2,1/CRV:9.3,10.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3,21.3,23.1/rA:53OO1NCCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s1s10;s11;;s3s14;s1s2s3;s14;s15;s14;s17;s17;s18s20;s19;s21s23;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s3;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8116408 0.0400783 0.0382848 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= 262 263 263 264 264 MxSgAt= 53 MxSgA2= 53. 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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= 20503 NPrTT= 102969 LenC2= 13068 LenP2D= 40114. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 4.05D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 257 258 259 260 260 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1020.93273371556 -1020.98051976801 -0.047786052452 -1021.33020488762 -0.349685119616 -1021.06083105763 0.269373829998 -1021.46408944457 -0.403258386947 -1021.49425506464 -0.030165620068 -1021.49607255174 -0.001817487103 -1021.49617597752 -0.000103425775 -1021.49619375704 -0.000017779519 -1021.49633249180 -0.000138734761 -1021.49633517044 -0.000002678643 -1021.49633408037 0.000001090076 -1021.49633578030 -0.000001699938 -1021.49633583441 -0.000000054104 -1021.49633583628 -0.000000001874 -1021.49633583636 -0.000000000083 -1021.49633583636 -0.000000000001 -1021.49633584 17 1.017028110254e+03 -5.933173493512e+03 2.116268667760e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 288644 IEndB= 288644 NGot= 939524096 MDV= 939341195 LenX= 939341195 LenY= 939251950 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 4.91513037e-01 8.03986585e-01 -1.02152207e-02 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 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 1 1 1 1 0.000678062 0.011506312 -0.000137368 -0.007369171 -0.064952359 0.000764274 -0.010038483 -0.006274870 0.000086082 -0.000895197 0.006654622 -0.000086521 0.000966539 -0.006684706 0.000087613 0.000760315 -0.006294236 0.000081102 -0.000712286 0.006590206 -0.000087273 -0.000332187 0.004470342 -0.000054104 0.002101410 -0.006037633 0.000077853 0.001974772 -0.004253331 0.000063635 0.001016190 0.000800965 -0.000016680 -0.002770437 0.011204197 -0.000150719 0.006066509 -0.001476865 0.000007614 0.013843042 -0.002000928 0.000014021 0.016964554 0.018118339 -0.000232026 -0.005395853 0.066083713 -0.000752194 -0.016816929 -0.003256323 0.000050820 -0.000985738 -0.020738314 0.000242370 0.012785495 -0.013674449 0.000146070 -0.011860716 0.010821294 -0.000111401 -0.003112982 -0.015674530 0.000181980 0.007177346 -0.012102983 0.000125416 -0.008468673 0.014111036 -0.000145076 0.001280074 0.017172482 -0.000200726 -0.000112979 0.000004893 -0.001991536 -0.000094127 0.000077975 0.001995210 -0.000023517 -0.000026352 -0.002052619 -0.000004966 0.000049739 0.002048274 -0.000058657 -0.000235571 -0.001889737 -0.000040348 -0.000165260 0.001892109 -0.000032319 -0.000080609 -0.002062864 -0.000012389 -0.000005656 0.002067528 0.000253473 0.000217854 0.001445421 0.000237031 0.000160992 -0.001448518 0.000018183 0.000167211 0.002258014 -0.000002251 0.000086512 -0.002266305 -0.000075842 -0.003210167 -0.000720142 -0.000058265 -0.003170964 0.000802742 -0.000874460 -0.000149509 -0.001222213 -0.000855112 -0.000098842 0.001231148 0.003961281 -0.002563245 -0.000002928 0.003960142 -0.002539857 0.000063347 0.006772670 -0.002198085 0.000015614 -0.001103305 0.003610229 -0.005783235 -0.001081987 0.003770691 0.005684462 0.003074028 -0.009673713 0.000107002 -0.000555437 0.004704408 -0.000056493 0.002342024 0.005049611 -0.000063578 -0.005412128 -0.000780695 0.000015974 -0.004504854 -0.001086430 0.000020601 -0.001582579 -0.002654844 0.000032139 0.002418892 0.004017119 -0.000049384 -0.003407860 0.002610586 -0.000024795 0.066083713 0.009063648 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1021.50741599936 -1021.50746882898 -0.000052829620 -1021.50778807384 -0.000319244861 -1021.50779003876 -0.000001964925 -1021.50778941188 0.000000626888 -1021.50779059499 -0.000001183116 -1021.50779062500 -0.000000030014 -1021.50779062638 -0.000000001373 -1021.50779062651 -0.000000000133 -1021.50779062660 -0.000000000093 -1021.50779063 10 1.016159641959e+03 -5.890655958448e+03 2.095475705204e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 288644 IEndB= 288644 NGot= 939524096 MDV= 939341195 LenX= 939341195 LenY= 939251950 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. Fock matrices will be formed incrementally for 20 cycles. 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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191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 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|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S 1.13234 0.85935 0.94654 0.88578 0.97640 1.17756 1.28768 0.16281 0.38950 0.47561 1.13243 0.85926 0.97047 0.83490 1.29777 1.05815 1.06653 0.41839 0.20432 0.39411 1.15908 0.83119 0.81647 0.74949 0.96010 0.98240 1.18738 0.13977 0.18564 0.48291 1.17429 0.81420 0.72383 0.61257 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50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 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8.4543374,-2.1439136,-6.3104238,-5.569569,0.0727579,0.0563445 C01 [X(C21H29N1O2)] 0.4534791 0.8820421 -0.008518 @ 0.000074655 -0.000011638 -0.000015694 0.000023215 -0.000060143 -0.000026634 -0.000137049 0.000013017 -0.000021243 0.000007818 -0.000002517 0.000000501 0.000002005 -0.000000989 0.000000501 -0.000006797 0.000001741 0.000000310 -0.000002958 0.000003597 0.000000317 -0.000007474 0.000017584 0.000000499 -0.000006581 -0.000003177 0.000000942 0.000041189 -0.000007037 -0.000001320 0.000000668 -0.000002420 0.000000042 -0.000059638 0.000021207 -0.000003888 -0.000033588 -0.000014897 0.000002233 0.000032969 -0.000005496 0.000002005 0.000006503 0.000015910 0.000001651 0.000072748 0.000077917 0.000068382 -0.000019782 -0.000002242 -0.000001092 -0.000001410 -0.000017247 -0.000004294 0.000002129 -0.000008872 0.000000399 -0.000017723 0.000036999 -0.000000337 0.000020352 -0.000020008 -0.000000730 0.000021846 -0.000002981 -0.000000216 -0.000010351 -0.000008164 0.000000108 0.000011122 0.000009734 0.000000124 0.000001032 -0.000007073 -0.000016313 0.000000059 -0.000005719 0.000016009 -0.000000257 0.000004323 -0.000015580 0.000000145 0.000004392 0.000015219 -0.000001446 0.000002499 -0.000011175 -0.000000937 0.000002743 0.000011302 0.000000183 -0.000008466 -0.000018647 -0.000000393 -0.000006990 0.000018705 0.000000142 -0.000004233 0.000011197 0.000000320 -0.000004325 -0.000011543 -0.000001685 0.000005247 0.000016407 -0.000001936 0.000005184 -0.000017172 0.000000653 0.000000128 -0.000016477 0.000002068 0.000002422 0.000017018 0.000000291 -0.000005984 -0.000012968 0.000000646 -0.000004771 0.000013350 0.000014061 -0.000010850 0.000004433 0.000015513 -0.000013116 -0.000003725 0.000010789 -0.000025757 0.000000996 -0.000004228 0.000014924 -0.000025674 -0.000004022 0.000015491 0.000024598 0.000002645 -0.000026224 -0.000001525 -0.000020673 0.000009511 0.000000008 0.000003233 0.000006264 0.000000042 -0.000011787 0.000004173 -0.000000673 -0.000012969 -0.000002641 -0.000000099 0.000004268 -0.000006594 -0.000000100 -0.000004135 0.000012146 -0.000000005 -0.000005445 0.000013419 -0.000000177 298.2301999999998 AuxInfo=1/0/N:13,11,9,7,5,4,6,8,24,23,10,22,21,20,19,18,12,17,14,15,16,3,2,1/CRV:9.3,10.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3,21.3,23.1/rA:53OO1NCCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s1s10;s11;;s3s14;s1s2s3;s14;s15;s14;s17;s17;s18s20;s19;s21s23;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s3;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000235193 EM64L-G09RevD.01 17-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 153 C1[X(C21H29NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 298.2301999999998 0 1 AuxInfo=1/0/N:13,11,9,7,5,4,6,8,24,23,10,22,21,20,19,18,12,17,14,15,16,3,2,1/CRV:9.3,10.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3,21.3,23.1/rA:53OO1NCCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s1s10;s11;;s3s14;s1s2s3;s14;s15;s14;s17;s17;s18s20;s19;s21s23;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s3;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21793.inp" -scrdir="/scratch/" chk=000235193-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 000235193 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 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 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 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 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000147 0.000022 0.049766 0.016180 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.669979e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1757.5128229656 298 692 298 89 89 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 53 53 53 1.00e+00 60 F C21H29NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 298.2301999999998 AuxInfo=1/0/N:13,11,9,7,5,4,6,8,24,23,10,22,21,20,19,18,12,17,14,15,16,3,2,1/CRV:9.3,10.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3,21.3,23.1/rA:53OO1NCCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s1s10;s11;;s3s14;s1s2s3;s14;s15;s14;s17;s17;s18s20;s19;s21s23;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s3;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8116408 0.0400783 0.0382848 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= 20503 NPrTT= 102969 LenC2= 13068 LenP2D= 40114. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 4.05D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 257 258 258 260 260 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1020.96187421547 -1020.94821349947 0.013660716000 -1021.30753669096 -0.359323191492 -1020.98175958198 0.325777108977 -1021.45899716910 -0.477237587117 -1021.50468992197 -0.045692752873 -1021.50716253553 -0.002472613553 -1021.50739551850 -0.000232982977 -1021.50744858760 -0.000053069099 -1021.50779284396 -0.000344256354 -1021.50779454458 -0.000001700629 -1021.50779417583 0.000000368752 -1021.50779574603 -0.000001570194 -1021.50779587170 -0.000000125669 -1021.50779587787 -0.000000006172 -1021.50779587792 -0.000000000055 -1021.50779587799 -0.000000000065 -1021.50779587800 -0.000000000015 -1021.50779588 18 1.016159665162e+03 -5.890656018612e+03 2.095475734606e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 289144 IEndB= 289144 NGot= 939524096 MDV= 939340695 LenX= 939340695 LenY= 939251450 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 53. Will process 54 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111 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= 939523264 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 520000000 NMat= 162 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 162 NMatS0= 162 NMatT0= 0 NMatD0= 162 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 162 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 159 vectors produced by pass 0 Test12= 1.86D-14 1.00D-09 XBig12= 5.85D+02 1.63D+01. AX will form 159 AO Fock derivatives at one time. 159 vectors produced by pass 1 Test12= 1.86D-14 1.00D-09 XBig12= 2.19D+02 3.39D+00. 159 vectors produced by pass 2 Test12= 1.86D-14 1.00D-09 XBig12= 9.09D-01 1.10D-01. 158 vectors produced by pass 3 Test12= 1.86D-14 1.00D-09 XBig12= 3.77D-04 1.90D-03. 83 vectors produced by pass 4 Test12= 1.86D-14 1.00D-09 XBig12= 5.96D-08 2.90D-05. 12 vectors produced by pass 5 Test12= 1.86D-14 1.00D-09 XBig12= 7.92D-12 3.42D-07. 2 vectors produced by pass 6 Test12= 1.86D-14 1.00D-09 XBig12= 1.89D-15 4.07D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 732 with 162 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 255.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 363.048 -15.453 265.050 0.317 0.210 139.078 530.637 -24.708 554.677 0.783 0.820 233.218 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4795.700S 2017-12-17T20:30:15.000+01:00 -18.80092 -18.75260 -14.04792 -10.05044 -9.95911 -9.95238 -9.92567 -9.92022 -9.91668 -9.91293 -9.91058 -9.90980 -9.90578 -9.90158 -9.89946 -9.89863 -9.89710 -9.89132 -9.88806 -9.88631 -9.88630 -9.88493 -9.88410 -9.87792 -1.01031 -0.92926 -0.87600 -0.79399 -0.74752 -0.73664 -0.72205 -0.70791 -0.69575 -0.67551 -0.66904 -0.65561 -0.62770 -0.59685 -0.57466 -0.56850 -0.55834 -0.53939 -0.52355 -0.51881 -0.51171 -0.50869 -0.50174 -0.47424 -0.45798 -0.44429 -0.44172 -0.42748 -0.42634 -0.41237 -0.40030 -0.39642 -0.39019 -0.38965 -0.38022 -0.37642 -0.37593 -0.37450 -0.35620 -0.35582 -0.35523 -0.35252 -0.34502 -0.33490 -0.32934 -0.32055 -0.31047 -0.30538 -0.30401 -0.30291 -0.30038 -0.29663 -0.29582 -0.28593 -0.28314 -0.27894 -0.27681 -0.27497 -0.27078 -0.25780 -0.25188 -0.23538 -0.23004 -0.22463 -0.18330 -0.07284 -0.04375 -0.02639 0.01244 0.04267 0.05099 0.05899 0.08069 0.08233 0.08736 0.09162 0.10621 0.10629 0.10892 0.11473 0.12013 0.12869 0.12964 0.13349 0.13453 0.13476 0.13587 0.14824 0.15241 0.15273 0.15633 0.16015 0.16273 0.17041 0.17417 0.17533 0.17984 0.18246 0.18714 0.19264 0.19355 0.19380 0.19706 0.19951 0.20162 0.20992 0.21732 0.22096 0.22231 0.23142 0.23261 0.23304 0.23711 0.24309 0.24354 0.24685 0.24806 0.25258 0.26262 0.26714 0.27027 0.27663 0.28023 0.28595 0.29387 0.29821 0.29949 0.30315 0.30395 0.30784 0.31144 0.31330 0.31889 0.32958 0.33080 0.33790 0.34273 0.34623 0.34640 0.35137 0.35432 0.36027 0.36917 0.37036 0.37738 0.37771 0.37965 0.38179 0.38577 0.39505 0.39939 0.40022 0.40899 0.41299 0.41994 0.42330 0.42628 0.43331 0.43768 0.44350 0.45505 0.46355 0.47759 0.47991 0.48413 0.48879 0.49256 0.50092 0.50950 0.51304 0.52238 0.52382 0.54170 0.54972 0.55290 0.56611 0.58052 0.58547 0.59332 0.60533 0.60968 0.62703 0.63928 0.64468 0.67198 0.68141 0.70985 0.73030 0.74120 0.75885 0.76740 0.78389 0.81511 0.83306 0.83720 0.84265 0.85569 0.87190 0.88474 0.90034 0.90662 0.92988 0.94314 0.94502 0.95010 0.96019 0.97043 0.97083 0.98253 0.98386 0.99231 1.00184 1.01630 1.01792 1.02195 1.02363 1.03861 1.06085 1.07719 1.08493 1.08550 1.09198 1.11816 1.12529 1.13003 1.14161 1.14453 1.16537 1.17005 1.17100 1.17239 1.17884 1.18464 1.19147 1.20694 1.22345 1.24394 1.27349 1.29288 1.29917 1.32107 1.35646 1.37744 1.41095 1.45321 1.45987 1.48692 1.55239 1.68719 1.74101 22.26670 22.38617 22.47662 22.47833 22.52451 22.56208 22.56689 22.57317 22.59216 22.61820 22.62164 22.64520 22.65824 22.66340 22.67641 22.68662 22.68764 22.69213 22.71675 22.76416 22.78920 31.49672 41.51588 41.53950 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 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 H H H H -0.312837 -0.266372 -0.468605 -0.381080 -0.382894 -0.383557 -0.371694 -0.375391 -0.354019 -0.397339 -0.356222 -0.267234 -0.696515 0.158039 0.341140 0.247427 0.433330 -0.387152 -0.338928 -0.470664 -0.425214 -0.233091 -0.273582 -0.243752 0.193865 0.193725 0.192750 0.192636 0.195981 0.195838 0.189856 0.189706 0.195550 0.195560 0.187839 0.187925 0.212475 0.212531 0.194999 0.194918 0.226784 0.227294 0.215454 0.209714 0.209683 0.332731 0.301530 0.193040 0.238231 0.239271 0.227467 0.228639 0.230211 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 -0.312837 -0.266372 -0.135874 0.006511 0.002491 0.008261 0.007868 0.015720 0.021745 0.027668 0.033695 0.186844 -0.061664 0.158039 0.341140 0.247427 0.433330 -0.085622 -0.145888 -0.232433 -0.185944 -0.005623 -0.044942 -0.013541 0.00000 4.61737753e-01 8.77782995e-01 2.21513079e-04 3.63047742e+02 -1.54527948e+01 2.65050180e+02 3.17281385e-01 2.09802663e-01 1.39077608e+02 -0.0016 -0.0011 0.0017 3.2043 4.4696 9.9888 16.4048 18.6966 23.2070 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.3318 18.5397 23.0968 31.9513 45.2144 51.9072 55.3116 66.1065 78.5462 102.2605 104.0830 116.3489 124.5851 129.8988 147.8346 151.2734 163.7503 174.1252 178.1564 231.3071 233.5758 249.3136 274.0990 298.1230 319.6019 400.3265 406.3343 418.6130 424.7399 472.3553 478.9718 488.8146 510.7928 519.7808 557.1627 617.7926 624.3687 646.5855 687.3544 701.8921 719.7181 723.4214 734.7871 740.0196 758.0228 762.2219 782.7584 783.6956 790.1685 808.3468 844.0522 861.1319 869.8755 888.6339 905.9106 911.4285 924.2253 952.1552 969.0288 973.0610 985.7514 991.3245 992.6597 1002.1878 1022.6641 1031.5991 1036.1427 1055.7136 1061.2933 1069.8642 1080.9171 1081.6945 1094.0875 1096.0124 1126.4247 1152.0162 1155.1850 1161.8864 1182.8325 1184.2974 1196.1058 1210.9182 1211.7463 1236.2549 1241.8700 1246.4783 1266.3376 1272.5894 1276.4882 1278.9362 1283.1191 1289.5785 1289.6948 1297.2755 1298.5941 1309.4957 1336.9707 1353.0431 1356.5100 1359.5450 1364.6005 1379.1345 1391.4893 1409.7276 1420.7102 1444.2602 1455.1303 1460.1277 1460.5579 1464.2293 1465.6840 1468.6831 1473.3230 1478.3953 1478.5186 1483.3820 1487.5519 1489.1062 1496.2293 1540.9087 1592.0353 1599.2381 1635.6322 1664.6435 2949.5098 2949.9995 2952.4261 2954.3266 2958.3966 2964.1888 2968.1105 2972.2540 2982.6650 2987.5194 2988.5852 2994.5230 2999.7520 3003.9502 3016.8041 3029.2728 3039.1647 3045.4935 3068.6485 3070.5209 3073.8358 3111.2940 3125.5058 3129.9864 3143.1667 3154.1146 3163.6292 3188.1113 3565.1803 4.6282 3.1330 2.1406 3.7472 4.3976 4.3870 2.6896 2.3623 2.7444 3.7253 1.9862 2.6412 5.1968 2.4273 2.2982 2.0587 4.3129 3.5333 4.0765 4.1750 1.1257 5.7259 3.8868 5.5810 3.8664 4.6127 3.3454 2.9546 4.1593 3.3748 3.8101 3.0133 6.8453 6.2004 2.3430 6.4396 1.5517 3.3766 7.0595 6.6118 1.0596 1.0726 1.0932 1.2933 1.1214 6.7622 2.0598 5.4984 1.1643 1.4263 1.2094 4.7602 1.8523 1.9028 1.2146 8.2410 1.3542 1.4024 1.1764 7.2404 1.3319 5.2668 1.3572 4.0002 1.0878 3.2873 3.0995 3.0340 2.7012 2.8371 2.0824 2.2416 2.5889 2.2698 3.1134 1.6350 1.4879 1.9964 1.1183 1.7337 1.2859 1.2834 1.4547 1.8973 1.3247 1.2998 1.2003 1.6206 1.0995 1.3165 1.0601 2.3764 1.0848 1.1189 1.1046 1.3363 1.4066 1.5494 1.6678 1.6273 1.9439 1.6638 1.2185 2.9057 5.5192 2.4791 2.3205 1.0753 1.0737 1.0695 1.0731 1.0835 1.0882 1.0421 1.0938 1.1061 1.1273 1.1612 2.0233 2.8071 7.3747 5.2892 6.3000 7.6468 1.0589 1.0588 1.0593 1.0592 1.0592 1.0588 1.0585 1.0367 1.0965 1.0980 1.0596 1.1001 1.0566 1.1024 1.1041 1.1046 1.1044 1.1047 1.1007 1.0993 1.1081 1.0863 1.0874 1.0868 1.0939 1.0966 1.1004 1.0945 1.0749 0.0006 0.0006 0.0007 0.0023 0.0053 0.0070 0.0048 0.0061 0.0100 0.0230 0.0127 0.0211 0.0475 0.0241 0.0296 0.0278 0.0681 0.0631 0.0762 0.1316 0.0362 0.2097 0.1721 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0.1689 0.4980 0.2476 0.0026 2.0229 3.5434 2.5880 2.5355 0.0028 1.2645 5.5901 7.9885 8.5792 2.8914 2.6675 10.8063 6.0405 0.1254 0.0535 2.8135 0.0562 0.3154 0.0122 7.4845 37.9939 5.3691 8.8295 37.1820 17.3454 0.0145 5.3413 24.1943 0.0020 6.2412 69.6611 5.7577 1.5172 75.8337 0.4055 11.9417 17.0161 5.4417 0.2681 6.8100 2.8459 1.8279 0.5444 120.6072 0.9326 50.9363 4.6980 0.5536 0.0271 5.6304 57.0135 9.1788 100.8571 47.4105 1.0222 0.2706 104.9258 4.5404 1.2640 185.8723 0.9664 303.7694 9.1672 0.0101 2.7507 17.9477 0.1929 3.9822 0.0007 1.7420 0.3252 19.8527 0.0303 4.5173 0.4323 17.6366 0.2420 0.0151 0.0897 0.0653 2.0384 2.4180 2.8339 5.3405 87.7788 4.6521 11.2656 34.4233 91.2602 4.2283 0.7681 0.0064 0.0150 0.0290 0.2623 5.8589 3.9697 12.3554 23.2654 17.3748 56.2795 60.3851 283.1048 420.8995 50.0267 10.0714 9.4671 238.1020 0.0512 0.1489 0.1312 1.9214 1.7051 50.9766 187.6937 37.3587 0.0226 0.1339 18.1882 0.3175 48.7620 0.3159 3.1301 0.0066 104.8713 93.8012 93.5047 55.1912 85.8186 18.5055 0.8497 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