Gaussian 09 GINC-KIMIK2132 CBGUSER 000002326 EM64L-G09RevD.01 10-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 282.2307999999998 0 1 AuxInfo=1/0/N:10,23,8,21,22,18,17,6,7,19,20,15,14,3,4,13,9,5,16,12,11,2,1/E:(4,5)(8,9)(10,11)(14,15)/CRV:2.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,19.3,20.3,21.3/rA:50ONCCCCCCCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s4;s6s7;s1s5;s5;s1;s11;s12;s11;s12;s13;s14;s15s17;s16;s16;s19;s20;s21s22;s3;s3;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s13;s13;s14;s15;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25751.inp" -scrdir="/scratch/" chk=000002326.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000002326 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 16 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 19 19 20 20 21 21 22 22 23 9 11 3 4 5 6 24 25 7 26 27 9 10 28 8 29 30 8 31 32 33 34 35 36 37 38 39 12 14 13 15 16 40 41 17 42 18 43 19 20 18 44 45 21 46 22 47 23 48 23 49 50 1.4224 1.3701 1.4697 1.4697 1.4627 1.5293 1.098 1.0921 1.5295 1.0942 1.0979 1.5291 1.529 1.0989 1.5245 1.0961 1.0976 1.5244 1.0976 1.0959 1.0954 1.097 1.098 1.0946 1.0949 1.0961 1.0964 1.3908 1.3912 1.4932 1.3948 1.5148 1.0971 1.0993 1.3949 1.086 1.395 1.0868 1.3835 1.3833 1.3948 1.086 1.086 1.3949 1.086 1.3948 1.0853 1.3948 1.0861 1.3948 1.0862 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 3 3 4 2 2 2 6 6 24 2 2 2 7 7 26 2 2 2 9 9 10 3 3 3 8 8 29 4 4 4 8 8 31 6 6 6 7 7 33 1 1 1 5 5 35 5 5 5 37 37 38 1 1 12 11 11 13 12 12 12 16 16 40 11 11 17 12 12 18 13 13 19 14 14 18 15 15 17 16 16 21 16 16 22 19 19 23 20 20 23 21 21 22 1 2 2 2 3 3 3 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 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 11 4 5 5 6 24 25 24 25 25 7 26 27 26 27 27 9 10 28 10 28 28 8 29 30 29 30 30 8 31 32 31 32 32 7 33 34 33 34 34 5 35 36 35 36 36 37 38 39 38 39 39 12 14 14 13 15 15 16 40 41 40 41 41 17 42 42 18 43 43 19 20 20 18 44 44 17 45 45 21 46 46 22 47 47 23 48 48 23 49 49 22 50 50 116.7719 111.1887 110.467 110.4756 111.1435 111.0544 112.6443 109.6578 104.41 107.6663 111.1529 111.9392 111.0709 105.0007 109.6996 107.7503 109.2408 110.0771 110.4115 111.8099 107.6035 107.6602 111.3414 109.8051 109.6402 109.6319 109.3792 106.9399 111.3222 109.5877 109.8035 109.4103 109.6571 106.9586 110.4571 110.1026 109.4917 110.1014 109.4961 107.1277 109.6935 108.8937 111.4085 106.8622 114.5129 105.1477 112.3588 112.2112 110.1941 108.8957 105.8349 107.0144 120.4991 118.9638 120.5371 121.0018 119.7386 119.2596 113.8743 110.7068 109.6989 109.511 109.1858 103.332 119.7344 121.4013 118.8537 119.9989 120.8751 119.126 119.1648 119.1705 121.6647 119.9942 120.0186 119.9866 119.9969 120.0072 119.9959 119.1702 121.3993 119.4305 119.1628 121.626 119.2091 119.994 120.0014 120.0046 120.0051 119.9984 119.9963 120.0031 119.995 120.002 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 9 9 4 4 4 5 5 5 3 3 3 5 5 5 3 3 3 4 4 4 2 2 2 24 24 24 25 25 25 2 2 2 26 26 26 27 27 27 2 2 2 10 10 10 28 28 28 2 2 2 9 9 9 28 28 28 3 3 3 29 29 29 30 30 30 4 4 4 31 31 31 32 32 32 1 1 14 14 1 1 12 12 11 11 11 15 15 15 11 11 13 13 12 12 40 40 41 41 11 11 42 42 12 12 43 43 13 13 20 20 13 13 19 19 14 14 44 44 16 16 46 46 16 16 47 47 19 19 48 48 20 20 49 49 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 9 9 9 11 11 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 12 12 12 12 14 14 14 14 13 13 13 13 13 13 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 5 35 36 12 14 6 24 25 6 24 25 7 26 27 7 26 27 9 10 28 9 10 28 8 29 30 8 29 30 8 29 30 8 31 32 8 31 32 8 31 32 1 35 36 1 35 36 1 35 36 37 38 39 37 38 39 37 38 39 7 33 34 7 33 34 7 33 34 6 33 34 6 33 34 6 33 34 13 15 13 15 17 42 17 42 16 40 41 16 40 41 18 43 18 43 19 20 19 20 19 20 18 44 18 44 17 45 17 45 21 46 21 46 22 47 22 47 15 45 15 45 23 48 23 48 23 49 23 49 22 50 22 50 21 50 21 50 -178.0313 65.3445 -50.1765 120.0048 -59.9928 58.954 -63.4145 175.7261 -178.0123 59.6191 -61.2402 -58.9669 -176.035 63.4734 178.0044 60.9363 -59.5554 58.8041 -178.0661 -59.3383 -177.7482 -54.6184 64.1094 -55.7997 -177.4069 65.3778 67.3738 -54.2334 -171.4488 -177.5068 60.886 -56.3293 55.8122 -65.3564 177.4375 177.0394 55.8707 -61.3354 -67.4176 171.4137 54.2076 61.9248 179.8208 -64.1831 -60.1685 57.7276 173.7236 -178.1886 -60.2926 55.7034 76.0203 -47.086 -166.2265 -162.3673 74.5263 -44.6141 -44.3811 -167.4874 73.3722 52.3179 174.1304 -68.3392 174.0258 -64.1617 53.3687 -69.012 52.8005 170.331 -52.3144 -174.1276 68.3401 68.9579 -52.8553 -170.3877 -174.0248 64.162 -53.3703 -0.0077 179.9991 179.9899 -0.0033 -179.9868 -1.1859 0.0156 178.8165 90.0021 -33.8996 -147.3015 -90.0047 146.0936 32.6917 -0.0059 179.9622 -179.9992 -0.0311 90.0007 -89.9752 -145.454 34.5701 -32.9764 147.0476 -0.0187 179.7154 -178.8501 0.8839 0.0027 -179.9301 -179.9659 0.1013 -179.9801 0.0769 -0.0048 -179.9477 179.983 -0.5475 0.0077 179.4772 0.0096 179.9424 -179.7246 0.2083 -0.0005 -179.9828 179.9436 -0.0388 -0.0053 179.8719 -179.4878 0.3895 0.0028 -179.9648 179.9851 0.0175 0.0001 179.9677 -179.8771 0.0905 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 293 300 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18528 NPrTT= 93229 LenC2= 16500 LenP2D= 51368. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 5.98D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 293 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00159 0.00185 0.00393 0.00562 0.00636 0.00745 0.00794 0.00933 0.01224 0.01611 0.01642 0.01903 0.02115 0.02152 0.02155 0.02157 0.02158 0.02158 0.02160 0.02161 0.02166 0.02176 0.02191 0.02224 0.02239 0.02245 0.02301 0.02371 0.02972 0.03130 0.03933 0.04000 0.04108 0.04412 0.04616 0.04997 0.05095 0.05294 0.05452 0.05582 0.05603 0.05677 0.05711 0.05914 0.06002 0.06157 0.06330 0.06700 0.06842 0.07875 0.08054 0.08147 0.08718 0.09127 0.09303 0.09401 0.10250 0.11347 0.11994 0.12438 0.13590 0.14651 0.15033 0.15596 0.15824 0.15994 0.15999 0.16000 0.16001 0.16003 0.16006 0.16018 0.16036 0.16076 0.16289 0.16442 0.17467 0.20319 0.21678 0.21937 0.21996 0.22073 0.22327 0.22554 0.23062 0.23189 0.24059 0.24515 0.25250 0.26524 0.27416 0.28251 0.29073 0.29340 0.29614 0.30117 0.31229 0.31630 0.32920 0.33471 0.33718 0.33792 0.33902 0.33936 0.33952 0.33978 0.34004 0.34076 0.34118 0.34135 0.34148 0.34212 0.34246 0.34304 0.34439 0.34542 0.34646 0.35024 0.35162 0.35251 0.35265 0.35269 0.35273 0.35275 0.35315 0.35433 0.35859 0.38408 0.39226 0.40020 0.42113 0.42433 0.43081 0.43153 0.45859 0.46260 0.46488 0.46513 0.46791 0.47121 0.48157 0.49653 0.50533 0.63414 RFO step: Lambda=-1.69308558D-08. 1 2 3 0.00141533 0.00000110 0.00000000 0.00000067 0.00000002 0.00000002 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 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 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 2.77832 2.65570 2.81116 2.81446 2.82990 2.91683 2.12426 2.08287 2.91355 2.08558 2.12485 2.90989 2.92381 2.12731 2.91749 2.09244 2.09334 2.91790 2.09258 2.09259 2.09088 2.09786 2.09567 2.09517 2.08401 2.08179 2.09064 2.69635 2.67461 2.88128 2.66872 2.89514 2.08886 2.09213 2.67251 2.06726 2.67564 2.07324 2.68072 2.67816 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1.93852 1.91570 1.91099 1.81206 1.88989 1.94291 1.90421 1.89261 1.93397 1.91028 1.87826 1.93283 1.89839 1.90654 1.91239 1.93404 1.87850 1.91251 1.93210 1.90946 1.93238 1.90926 1.86749 1.90445 1.92098 1.90790 1.88069 1.95787 1.89176 1.95353 1.91855 1.92418 1.89452 1.87438 1.89726 2.00596 2.16390 2.11332 2.10000 2.05762 2.12538 2.00158 1.90358 1.88592 1.89014 1.90385 1.87495 2.08752 2.11166 2.08400 2.12467 2.06903 2.08942 2.10444 2.10614 2.07245 2.09956 2.08425 2.09936 2.08354 2.09837 2.10123 2.10845 2.08522 2.08951 2.10453 2.08197 2.09635 2.09604 2.09279 2.09435 2.09965 2.08945 2.09409 2.08519 2.09837 2.09961 3.06812 1.00781 -1.06810 2.99783 -0.13967 1.02939 -1.09099 3.11508 -3.03688 1.12593 -0.95119 -1.03464 3.13519 1.08527 2.99216 0.87880 -1.17111 0.60613 2.77547 -1.41837 2.81587 -1.29797 0.79137 -0.99774 -3.13748 1.10468 1.14992 -0.98982 -3.03085 -3.08370 1.05974 -0.98128 0.99348 -1.10906 3.12827 3.10432 1.00178 -1.04408 -1.14206 3.03858 0.99272 0.99102 3.07647 -1.12583 -1.19301 0.89245 2.97333 3.07512 -1.12260 0.95827 0.94652 -1.16023 3.03168 -3.12291 1.05352 -1.03775 -1.15814 3.01829 0.92702 0.94085 3.07708 -1.15228 3.06337 -1.08358 0.97024 -1.15113 0.98510 3.03892 -0.93277 -3.06883 1.16049 1.16142 -0.97464 -3.02850 -3.05142 1.09570 -0.95817 -0.02876 3.13352 3.10888 -0.01203 -3.12848 0.01231 0.01744 -3.12495 1.32170 -0.80111 -2.83415 -1.84140 2.31897 0.28593 -0.00201 3.12707 -3.12259 0.00648 1.17777 -1.98327 -2.97528 0.14687 -0.93978 2.18237 -0.00871 3.13690 3.13367 -0.00390 0.01047 -3.14152 -3.11847 0.01273 3.11370 -0.03198 -0.00883 3.12868 -3.11210 0.05706 0.01041 -3.10362 -0.00499 -3.13618 3.13255 0.00136 0.00024 -3.13918 -3.13726 0.00651 -0.00344 3.14054 3.11036 -0.02885 0.00686 -3.13815 -3.13691 0.00127 -0.00528 3.13973 3.13392 -0.00425 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000048 0.000005 0.006586 0.001415 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.462748e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 19 19 20 20 21 21 22 22 23 9 11 3 4 5 6 24 25 7 26 27 9 10 28 8 29 30 8 31 32 33 34 35 36 37 38 39 12 14 13 15 16 40 41 17 42 18 43 19 20 18 44 45 21 46 22 47 23 48 23 49 50 1.4702 1.4053 1.4876 1.4893 1.4975 1.5435 1.1241 1.1022 1.5418 1.1036 1.1244 1.5398 1.5472 1.1257 1.5439 1.1073 1.1077 1.5441 1.1073 1.1074 1.1064 1.1101 1.109 1.1087 1.1028 1.1016 1.1063 1.4268 1.4153 1.5247 1.4122 1.532 1.1054 1.1071 1.4142 1.0939 1.4159 1.0971 1.4186 1.4172 1.4105 1.0958 1.0951 1.4128 1.0974 1.4143 1.0973 1.4149 1.0963 1.414 1.0965 1.0961 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 3 3 4 2 2 2 6 6 24 2 2 2 7 7 26 2 2 2 9 9 10 3 3 3 8 8 29 4 4 4 8 8 31 6 6 6 7 7 33 1 1 1 5 5 35 5 5 5 37 37 38 1 1 12 11 11 13 12 12 12 16 16 40 11 11 17 12 12 18 13 13 19 14 14 18 15 15 17 16 16 21 16 16 22 19 19 23 20 20 23 21 21 22 1 2 2 2 3 3 3 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 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 11 4 5 5 6 24 25 24 25 25 7 26 27 26 27 27 9 10 28 10 28 28 8 29 30 29 30 30 8 31 32 31 32 32 7 33 34 33 34 34 5 35 36 35 36 36 37 38 39 38 39 39 12 14 14 13 15 15 16 40 41 40 41 41 17 42 42 18 43 43 19 20 20 18 44 44 17 45 45 21 46 46 22 47 47 23 48 48 23 49 49 22 50 50 118.2684 110.3718 115.3013 111.1908 110.9522 111.5105 108.7332 108.8276 108.7048 108.0282 111.689 109.1434 110.5076 109.3899 108.9518 107.0424 114.0363 111.0776 109.7611 109.4895 103.8288 108.2798 111.3217 109.1012 108.4401 110.8095 109.4497 107.6161 110.7455 108.7697 109.2343 109.5698 110.8139 107.631 109.5755 110.7 109.4063 110.717 109.3944 106.9992 109.1127 110.0652 109.3138 107.7586 112.1799 108.3881 111.9356 109.9253 110.2424 108.5522 107.3898 108.7022 114.9308 123.9851 121.0837 120.3222 117.8933 121.7735 114.6851 109.0659 108.0542 108.2973 109.0814 107.4264 119.6066 120.9893 119.4041 121.7346 118.546 119.7155 120.5742 120.6745 118.7421 120.2963 119.4182 120.2851 119.3776 120.2276 120.3921 120.8056 119.4735 119.7204 120.5806 119.2877 120.1127 120.0941 119.9082 119.9976 120.3016 119.7161 119.9821 119.4726 120.2281 120.299 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 9 9 4 4 4 5 5 5 3 3 3 5 5 5 3 3 3 4 4 4 2 2 2 24 24 24 25 25 25 2 2 2 26 26 26 27 27 27 2 2 2 10 10 10 28 28 28 2 2 2 9 9 9 28 28 28 3 3 3 29 29 29 30 30 30 4 4 4 31 31 31 32 32 32 1 1 14 14 1 1 12 12 11 11 11 15 15 15 11 11 13 13 12 12 40 40 41 41 11 11 42 42 12 12 43 43 13 13 20 20 13 13 19 19 14 14 44 44 16 16 46 46 16 16 47 47 19 19 48 48 20 20 49 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 9 9 9 11 11 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 12 12 12 12 14 14 14 14 13 13 13 13 13 13 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 5 35 36 12 14 6 24 25 6 24 25 7 26 27 7 26 27 9 10 28 9 10 28 8 29 30 8 29 30 8 29 30 8 31 32 8 31 32 8 31 32 1 35 36 1 35 36 1 35 36 37 38 39 37 38 39 37 38 39 7 33 34 7 33 34 7 33 34 6 33 34 6 33 34 6 33 34 13 15 13 15 17 42 17 42 16 40 41 16 40 41 18 43 18 43 19 20 19 20 19 20 18 44 18 44 17 45 17 45 21 46 21 46 22 47 22 47 15 45 15 45 23 48 23 48 23 49 23 49 22 50 22 50 21 50 21 175.7634 57.714 -61.2247 171.788 -7.9727 58.9694 -62.5209 178.4719 -174.0141 64.4957 -54.5115 -59.2727 179.645 62.1891 171.4615 50.3792 -67.0767 34.8244 159.1155 -81.1721 161.4256 -74.2833 45.4291 -57.1605 -179.7594 63.2994 65.8905 -56.7083 -173.6495 -176.6801 60.721 -56.2201 56.9259 -63.5396 179.2421 177.8647 57.3993 -59.819 -65.4321 174.1024 56.8842 56.7541 176.2429 -64.5301 -68.3843 51.1046 170.3316 176.1626 -64.3485 54.8785 54.2958 -66.423 173.7625 -178.8731 60.4081 -59.4064 -66.2957 172.9855 53.171 53.9051 176.2988 -66.0249 175.5153 -62.091 55.5853 -65.9586 56.4352 174.1114 -53.4478 -175.8314 66.4895 66.5403 -55.8434 -173.5225 -174.8374 62.779 -54.9001 -1.6449 179.5426 178.1234 -0.6891 -179.2538 0.7021 0.9996 -179.0445 75.7217 -45.9084 -162.3911 -105.5128 132.8571 16.3743 -0.1158 179.1694 -178.91 0.3752 67.5111 -113.6051 -170.4403 8.4435 -53.8153 125.0685 -0.499 179.7315 179.5444 -0.2251 0.6007 -179.9959 -178.6763 0.7271 178.4006 -1.8327 -0.5045 179.2622 -178.3091 3.2731 0.5949 -177.823 -0.2866 -179.689 179.4808 0.0784 0.0132 -179.8618 -179.7529 0.3721 -0.1961 179.94 178.2087 -1.6552 0.3932 -179.8023 -179.7319 0.0726 -0.3029 179.8927 179.5606 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 282.2307999999998 AuxInfo=1/0/N:10,23,8,21,22,18,17,6,7,19,20,15,14,3,4,13,9,5,16,12,11,2,1/E:(4,5)(8,9)(10,11)(14,15)/CRV:2.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,19.3,20.3,21.3/rA:50ONCCCCCCCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s4;s6s7;s1s5;s5;s1;s11;s12;s11;s12;s13;s14;s15s17;s16;s16;s19;s20;s21s22;s3;s3;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s13;s13;s14;s15;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.856936 0.000000 3.417089 1.469680 0.000000 4.189994 1.469704 2.425162 0.000000 2.413944 1.462726 2.408924 2.409070 0.000000 4.480048 2.473926 1.529340 2.900297 3.772878 0.000000 5.113096 2.474208 2.900700 1.529489 3.773202 2.504485 0.000000 5.476070 2.922597 2.521911 2.521644 4.291471 1.524522 1.524398 0.000000 1.422385 2.439623 2.841441 3.755834 1.529080 4.230385 4.911985 5.169103 0.000000 2.924940 2.452091 3.764026 2.815455 1.528957 4.925599 4.221129 5.162549 2.532387 0.000000 1.370149 4.115724 4.384118 5.504794 3.690022 5.339252 6.320859 6.519156 2.378275 4.213444 0.000000 2.397101 4.707404 4.724139 6.096833 4.660989 5.337005 6.619954 6.631926 3.457107 5.304745 1.390843 0.000000 2.857075 4.309955 4.212448 5.575713 4.730180 4.418746 5.771112 5.679454 3.888670 5.455136 2.510710 1.493244 0.000000 2.378809 5.133278 5.434787 6.486070 4.369392 6.549809 7.472837 7.713453 2.958857 4.726941 1.391163 2.415781 3.789429 0.000000 3.665767 6.075251 5.986183 7.481118 5.951111 6.554739 7.984743 7.913326 4.626767 6.575795 2.409236 1.394779 2.492216 2.789588 0.000000 3.516391 4.801274 5.028777 5.833251 5.339932 5.033267 5.861520 6.024928 4.762335 5.721354 3.362697 2.520978 1.514789 4.590226 3.342585 0.000000 3.653963 6.411088 6.561795 7.801772 5.725748 7.575298 8.705126 8.839690 4.267503 6.119277 2.409560 2.789714 4.282877 1.394892 2.416025 5.088146 0.000000 4.152240 6.810375 6.797476 8.235103 6.398935 7.577414 8.929495 8.927584 4.953544 6.920588 2.782174 2.416006 3.777383 2.415899 1.395000 4.576109 1.394829 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4.120269 4.765598 4.033168 3.274649 4.388488 3.097059 5.949124 4.780773 4.415593 5.448424 6.385141 6.142488 2.976689 3.821967 1.789659 0.000000 3.416531 3.465158 4.683219 4.030478 2.191414 5.931917 5.418550 6.331660 2.760934 1.106321 4.462637 5.499421 5.692435 4.912794 6.675046 5.224748 6.214691 6.993086 5.940653 4.575962 6.092333 4.769769 5.558212 5.028311 4.754469 3.566599 4.389456 2.470286 6.812484 5.992856 5.469387 6.023529 7.304085 6.650134 2.424305 3.740940 1.780286 1.794197 0.000000 2.575352 3.976402 3.780160 5.290264 4.388591 4.027421 5.516197 5.366187 3.897658 4.808349 2.758584 2.155847 1.105379 4.116591 3.339608 2.152288 4.836422 4.534792 3.447381 2.612905 4.608840 4.021615 4.841452 4.767423 3.013407 5.738860 6.080293 5.429301 4.373707 3.327054 5.100159 6.608979 5.825750 6.149730 4.697395 4.215212 5.509122 4.100918 5.532405 0.000000 3.848346 5.729250 5.533712 7.042080 5.985586 5.705770 7.225951 7.055807 5.293377 6.212504 3.434384 2.143995 1.107107 4.602305 2.635158 2.163748 4.836809 4.040909 2.813985 3.300688 4.153613 4.497289 4.843770 6.475028 4.685123 7.414851 7.852778 7.034605 5.913389 4.931585 6.706779 8.303414 7.402259 7.864954 5.890472 5.618058 6.961767 5.359866 6.794017 1.783406 0.000000 2.773515 5.073557 4.994433 6.397174 4.099555 6.363668 7.551700 7.537490 2.590788 4.750271 2.189584 3.469423 4.748713 1.093944 3.912381 5.378287 2.171612 3.435598 6.009676 5.848033 6.965567 6.827677 7.340314 5.097532 4.211057 6.724382 6.524233 4.399246 6.603139 6.516096 7.738591 8.488058 8.483873 7.702549 2.215625 2.490819 5.824422 4.776786 4.541533 4.851452 5.571032 0.000000 4.548808 7.143624 6.864949 8.593598 6.993294 7.374950 9.057903 8.834624 5.857475 7.267615 3.424970 2.163055 2.759462 3.915500 1.097109 3.708921 3.433851 2.179082 3.719768 5.070313 5.070630 6.131807 6.138382 7.586332 5.834392 8.966193 9.239275 7.905819 7.442963 6.827748 8.699503 10.156347 9.322273 9.476569 6.135015 6.042422 8.214408 6.514825 7.541341 3.626688 2.382796 5.009310 0.000000 4.656286 7.317834 7.045393 8.724970 6.494777 8.215596 9.740494 9.564015 4.965110 7.026346 3.436010 3.946595 5.470965 2.173317 3.437430 6.282812 1.095829 2.179257 6.528712 7.194665 7.610689 8.191106 8.384081 7.205097 6.080681 9.089706 8.913396 6.879624 8.259151 8.229289 9.824885 10.741840 10.404291 9.781499 4.640039 4.798838 8.126070 6.829491 6.790979 5.908016 5.912314 2.489573 4.344903 0.000000 5.322597 8.153237 7.810713 9.640052 7.647215 8.645730 10.380669 10.122243 6.216311 8.045326 3.920089 3.457558 4.748392 3.444009 2.182889 5.654410 2.179754 1.095051 5.613633 6.903329 6.822535 7.919818 7.891509 8.246237 6.734918 10.027602 10.060724 8.317553 8.626473 8.371277 10.235907 11.461172 10.775112 10.550637 6.169664 6.195514 9.114822 7.526730 8.028267 5.462894 4.725775 4.340763 2.511045 2.517092 0.000000 4.692867 6.951466 7.253008 8.210274 6.751520 7.726732 8.663994 8.910765 6.071761 6.394524 4.181396 3.121941 2.762074 5.092739 3.243049 2.179106 5.151851 4.342960 1.097389 3.435197 2.176561 3.916402 3.442290 8.188433 6.485564 8.240635 9.078877 7.800654 8.178204 6.966039 8.045053 9.666586 9.370838 9.742470 6.240020 6.735494 7.151161 5.383180 6.665071 3.813299 2.730948 6.024127 2.982910 6.112152 4.862917 0.000000 2.973976 3.191336 3.847510 4.137128 3.641098 4.103719 4.393064 4.897835 3.922899 3.429664 3.896705 3.792520 2.760015 5.260674 5.122000 2.175791 6.280375 6.229641 3.433839 1.097289 3.920712 2.182058 3.446857 4.925585 3.655605 4.190943 5.159971 4.744486 4.936051 3.350186 3.723128 5.351270 5.391257 5.810002 4.621053 4.664854 3.799026 2.563853 4.322669 2.353692 3.574811 5.713586 5.475280 7.305826 7.226555 4.340665 0.000000 6.113575 7.862134 8.558360 8.853104 7.585087 9.013508 9.307598 9.913848 7.285743 6.732561 5.996905 5.285082 4.739868 6.904714 5.630726 3.452196 7.156133 6.576979 2.177721 3.920093 1.096343 3.438538 2.180612 9.537494 8.024109 8.578107 9.810532 8.605937 9.684473 8.202702 8.546816 10.156197 10.347061 10.813584 7.305082 8.183609 7.233915 5.672173 6.905733 5.577530 4.897469 7.636535 5.472842 8.032942 7.094452 2.503480 5.016999 0.000000 4.929418 4.869490 5.955982 5.300718 5.031427 6.191653 5.549980 6.542046 5.634754 4.037595 5.813127 5.713991 4.739213 7.043659 6.894042 3.448974 8.020842 7.961099 3.915508 2.177127 3.438709 1.096490 2.179755 6.945488 5.977878 4.822658 6.363357 5.988714 7.157031 5.468562 4.700003 6.185689 6.941632 7.465239 5.997940 6.597255 3.962179 3.137095 4.701722 4.700387 5.411156 7.409984 7.148513 8.990067 8.893772 5.012869 2.508475 4.347250 0.000000 6.217216 7.044085 8.051265 7.669031 6.893770 8.407518 8.035737 8.949160 7.119000 5.755095 6.654327 6.287437 5.476537 7.727368 7.097896 3.944837 8.386050 8.106831 3.444216 3.447223 2.182889 2.182835 1.096105 9.040296 7.834494 7.164318 8.683004 7.855544 9.279528 7.620887 7.195829 8.695836 9.345537 9.872597 7.214202 8.138485 5.888449 4.762218 6.052097 5.915906 5.916626 8.236244 7.156303 9.300886 8.847497 4.348222 4.353551 2.514874 2.514965 0.000000 0.3114098 0.1849264 0.1422413 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 278 278 278 279 280 MxSgAt= 50 MxSgA2= 50. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18528 NPrTT= 93229 LenC2= 16447 LenP2D= 51034. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 6.75D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 274 274 274 275 275 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -944.639118352748 -944.783033741417 -0.143915388669 -945.059321124199 -0.276287382781 -945.064440269027 -0.005119144828 -945.072762992552 -0.008322723525 -945.073215085538 -0.000452092986 -945.073258228447 -0.000043142908 -945.073264910586 -0.000006682139 -945.073269737249 -0.000004826663 -945.073270659958 -0.000000922709 -945.073270395247 0.000000264712 -945.073271028047 -0.000000632800 -945.073271040236 -0.000000012189 -945.073271041403 -0.000000001166 -945.073271041547 -0.000000000145 -945.073271041546 0.000000000001 -945.073271042 16 9.416638694936e+02 -6.103058975068e+03 2.263646402093e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=830769699. IVT= 264594 IEndB= 264594 NGot= 4160749568 MDV= 3341554290 LenX= 3341554290 LenY= 3341473193 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= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.16692788e-01 6.72528874e-01 -2.83283453e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 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 0.010488816 -0.034578530 0.007421184 -0.000084427 -0.004310903 -0.001296425 -0.002921021 -0.018232362 -0.010058684 -0.000785905 -0.020413596 -0.001331162 -0.015391180 -0.009366303 0.004744405 0.003706381 -0.001781452 -0.002234974 0.002871262 -0.001720667 -0.002942899 0.001612208 -0.004370159 -0.002689592 0.011042011 0.025268621 0.013962338 -0.004230759 0.007296054 0.009433059 -0.006816414 0.015042022 0.003558040 0.001424020 -0.016159244 -0.011808688 0.012047418 -0.008285900 -0.014919867 -0.006745600 0.014084840 0.006317108 -0.009232812 0.003935239 -0.000186971 0.008860932 0.028439592 -0.020555274 -0.003672432 0.009286541 0.004693722 -0.013139415 0.002503461 -0.005230188 -0.014339923 -0.010227439 -0.002617171 0.013571226 -0.005811151 0.015984030 -0.011229521 -0.007140848 -0.002539622 0.006469369 -0.003264186 0.009118399 -0.003263208 -0.011267880 0.007991601 0.011011838 0.010306682 -0.003637936 -0.006721094 0.006242128 0.004391288 -0.004581271 0.005256048 0.005579325 0.012536919 0.009703172 -0.001854418 0.008840977 0.013343506 -0.004583284 -0.000508545 0.002779656 -0.007288189 -0.005798277 -0.002662563 0.002232443 -0.005665290 -0.002431448 0.002300337 0.006364238 -0.002029864 0.004269440 0.002064549 -0.006246889 -0.003853421 0.006752158 0.004432757 -0.002102823 0.000445213 0.009883106 0.004498542 0.001998789 -0.001761649 -0.008761004 0.004941498 -0.001286731 0.001069351 -0.002525439 -0.004010518 -0.001973226 -0.003380053 0.005583337 0.002335319 0.006142312 0.001519520 0.005819606 -0.006666448 -0.000318010 -0.003719578 0.005171308 0.002101879 0.004107261 -0.000628053 -0.005123299 -0.004161676 -0.002702163 0.005618836 0.002536980 -0.006058047 0.002037765 -0.002188016 -0.002788108 0.003053004 -0.005840505 0.004559718 0.007097229 -0.001890258 -0.005566674 -0.004308903 -0.001179907 0.004084601 -0.001988640 0.005302985 -0.001565684 -0.005715864 0.003778994 0.034578530 0.008336294 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -945.100819776751 -945.100850649422 -0.000030872671 -945.100850523606 0.000000125816 -945.100850797469 -0.000000273863 -945.100850805864 -0.000000008395 -945.100850812659 -0.000000006795 -945.100850812831 -0.000000000172 -945.100850812875 -0.000000000044 -945.100850813 8 9.400585741348e+02 -6.054550289224e+03 2.240344661210e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=830769699. IVT= 264594 IEndB= 264594 NGot= 4160749568 MDV= 3341554290 LenX= 3341554290 LenY= 3341473193 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= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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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 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 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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 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S 1.13231 0.85935 0.93955 0.92684 1.02119 1.17012 1.24287 0.21332 0.36710 0.40166 1.15943 0.83083 0.82879 0.78979 0.99541 1.10925 0.89499 0.15939 0.28379 0.04240 1.17433 0.81420 0.72989 0.64025 0.94806 0.88125 0.80199 0.18722 0.15961 0.03985 1.17434 0.81418 0.73145 0.62626 0.80631 0.90326 0.91751 0.07749 0.16395 0.14365 1.17439 0.81405 0.72975 0.57849 0.87662 0.86024 0.84086 0.04264 0.06582 0.02996 1.17429 0.81421 0.72335 0.62824 0.87659 0.89291 0.88927 0.11117 0.14830 0.14565 1.17429 0.81423 0.72378 0.62409 0.91525 0.88547 0.85870 0.17127 0.15997 0.06969 1.17430 0.81428 0.72422 0.61236 0.87497 0.90521 0.87416 0.12170 0.18175 0.11726 1.17441 0.81406 0.74171 0.66090 0.80961 0.85925 0.91821 0.07091 0.15308 0.16781 1.17423 0.81423 0.72350 0.71118 0.92681 0.90693 0.87903 0.22672 0.18157 0.17704 1.17444 0.81380 0.77213 0.34491 0.77889 0.92347 0.83353 0.01151 -0.00259 0.11447 1.17437 0.81391 0.75323 0.39682 0.88894 0.88318 0.81681 -0.08267 -0.09652 0.08857 1.17421 0.81410 0.71724 0.76351 0.94784 0.85839 0.88989 0.27367 0.09659 0.16979 1.17431 0.81410 0.74631 0.53070 0.90552 0.89827 0.83715 0.08673 0.10873 0.25313 1.17440 0.81404 0.75282 0.54910 0.88584 0.91180 0.81295 0.13417 0.12205 0.24304 1.17444 0.81397 0.75854 0.38780 0.91915 0.81079 0.83724 -0.26584 0.09493 -0.03364 1.17441 0.81412 0.75274 0.54474 0.87970 0.92321 0.80065 0.04297 0.13727 0.17578 1.17438 0.81417 0.75137 0.52440 0.90172 0.89816 0.81467 0.16442 0.02051 0.19195 1.17439 0.81402 0.75099 0.55859 0.92713 0.83068 0.85462 0.16070 0.16925 0.15137 1.17440 0.81402 0.75436 0.55961 0.93737 0.82457 0.84709 0.19215 0.15182 0.16255 1.17442 0.81415 0.75524 0.51879 0.93026 0.82441 0.84862 0.10438 0.13905 0.11685 1.17442 0.81414 0.75490 0.51980 0.92697 0.82630 0.85055 0.07283 0.16490 0.12767 1.17442 0.81418 0.75414 0.53372 0.90947 0.83388 0.85976 -0.02418 0.20590 0.19210 0.51087 0.32248 0.51859 0.23743 0.51950 0.27611 0.50996 0.32243 0.51125 0.31596 0.51388 0.29379 0.51163 0.28511 0.51190 0.28300 0.51394 0.29579 0.51558 0.26948 0.51312 0.29888 0.51424 0.27980 0.51575 0.25186 0.51366 0.27788 0.50771 0.21276 0.51053 0.29290 0.51025 0.26406 0.51196 0.27424 0.51719 0.23920 0.51665 0.25204 0.51629 0.26051 0.51612 0.25895 0.51664 0.25503 0.51253 0.22517 0.51664 0.26353 0.51650 0.26163 0.51649 0.26023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 O 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 -0.274289 -0.094081 -0.376647 -0.358403 -0.012817 -0.403985 -0.396732 -0.400212 -0.369956 -0.721227 0.235451 0.363345 -0.705225 -0.354947 -0.400214 0.502619 -0.245586 -0.255753 -0.391750 -0.417933 -0.226159 -0.232480 -0.253387 0.166653 0.243975 0.204382 0.167611 0.172793 0.192331 0.203263 0.205105 0.190264 0.214936 0.187993 0.205964 0.232388 0.208460 0.279528 0.196577 0.225691 0.213800 0.243614 0.231309 0.223201 0.224921 0.228330 0.262306 0.219827 0.221867 0.223285 0.00000 6.60471745e-01 7.10080759e-01 1.11624081e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6788 1.8048 0.2837 2.4812 -127.4920 -133.6093 -136.4025 0.5885 3.6058 0.4303 5.0093 -1.1080 -3.9013 0.5885 3.6058 0.4303 -66.6178 32.0121 16.0390 -17.3827 -3.9594 -9.0671 -13.7163 -18.1496 32.8889 8.0784 -6290.8865 -3194.8070 -1600.1210 102.8989 164.8941 26.1018 316.5283 87.2856 356.2304 -1565.7993 -1320.7965 -774.2103 59.3660 -0.0865 70.4393 0 -945.1008508 8.398E-9 5.168E-6 3.7242758,-0.823778,-2.9004978,0.4375195,2.680827,0.319914 C01 [X(C21H27N1O1)] 0.6604717 0.7100808 0.1116241 @ 0.000005690 0.000001494 0.000008167 -0.000023757 0.000002712 0.000002218 0.000004590 0.000001172 0.000006313 0.000009261 0.000011074 0.000004504 0.000017780 -0.000002316 -0.000005494 0.000002562 0.000005615 -0.000001955 0.000000967 0.000008762 -0.000003322 0.000000720 0.000000767 0.000004822 -0.000019134 -0.000004521 -0.000009814 -0.000005461 0.000007333 -0.000000218 0.000002303 0.000002837 -0.000005422 -0.000009056 -0.000008164 -0.000005649 0.000009600 0.000001603 -0.000008519 0.000001433 -0.000005521 0.000001765 -0.000000037 -0.000008744 0.000000981 -0.000009062 -0.000006187 0.000003145 -0.000004871 -0.000004864 -0.000001837 -0.000001575 -0.000003861 -0.000003120 0.000005488 -0.000000584 -0.000004473 0.000005851 -0.000000937 -0.000001417 0.000004110 -0.000005953 -0.000000125 0.000005361 -0.000001887 -0.000001334 0.000001457 -0.000003088 -0.000001427 -0.000006895 0.000003183 0.000001289 -0.000000398 -0.000000652 -0.000000876 0.000003393 0.000004230 0.000004596 -0.000003371 0.000006634 0.000004407 -0.000005951 0.000009469 0.000002238 0.000001984 0.000001808 0.000000858 0.000000750 0.000001586 0.000003659 0.000005358 0.000000479 0.000006394 0.000001540 0.000005953 0.000000702 0.000003926 0.000007097 0.000004004 0.000000914 0.000008573 0.000004030 -0.000002995 0.000000493 0.000004179 -0.000002688 0.000002950 0.000004129 -0.000002254 0.000002643 -0.000001701 -0.000001307 -0.000001785 -0.000000863 -0.000001385 0.000000070 -0.000001062 0.000000738 -0.000001548 0.000002782 0.000004276 -0.000004320 -0.000002265 -0.000003797 -0.000001561 0.000000204 0.000000454 -0.000004781 -0.000003180 -0.000006390 -0.000004874 -0.000002570 -0.000003222 -0.000006160 -0.000002228 0.000002284 -0.000006044 -0.000001520 0.000001281 -0.000000222 -0.000000745 0.000002977 -0.000006018 -0.000002759 0.000002945 -0.000000785 -0.000000088 0.000003615 -0.000003162 -0.000001402 282.2307999999998 AuxInfo=1/0/N:10,23,8,21,22,18,17,6,7,19,20,15,14,3,4,13,9,5,16,12,11,2,1/E:(4,5)(8,9)(10,11)(14,15)/CRV:2.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,19.3,20.3,21.3/rA:50ONCCCCCCCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s4;s6s7;s1s5;s5;s1;s11;s12;s11;s12;s13;s14;s15s17;s16;s16;s19;s20;s21s22;s3;s3;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s13;s13;s14;s15;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000002326 EM64L-G09RevD.01 10-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C21H27NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 282.2307999999998 0 1 AuxInfo=1/0/N:10,23,8,21,22,18,17,6,7,19,20,15,14,3,4,13,9,5,16,12,11,2,1/E:(4,5)(8,9)(10,11)(14,15)/CRV:2.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,19.3,20.3,21.3/rA:50ONCCCCCCCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s4;s6s7;s1s5;s5;s1;s11;s12;s11;s12;s13;s14;s15s17;s16;s16;s19;s20;s21s22;s3;s3;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s13;s13;s14;s15;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18721.inp" -scrdir="/scratch/" chk=000002326-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 000002326 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 16 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000373 0.000072 0.071025 0.024433 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.840719e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1929.0462432235 284 660 284 84 84 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 282.2307999999998 AuxInfo=1/0/N:10,23,8,21,22,18,17,6,7,19,20,15,14,3,4,13,9,5,16,12,11,2,1/E:(4,5)(8,9)(10,11)(14,15)/CRV:2.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,19.3,20.3,21.3/rA:50ONCCCCCCCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s4;s6s7;s1s5;s5;s1;s11;s12;s11;s12;s13;s14;s15s17;s16;s16;s19;s20;s21s22;s3;s3;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s13;s13;s14;s15;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.939446 0.000000 3.153322 1.487603 0.000000 4.394616 1.489348 2.444102 0.000000 2.452598 1.497517 2.521839 2.464371 0.000000 4.306088 2.497513 1.543520 2.914726 3.869442 0.000000 5.316611 2.508487 2.931974 1.541784 3.836750 2.522922 0.000000 5.467167 2.963827 2.549295 2.539258 4.398628 1.543866 1.544083 0.000000 1.470226 2.547977 2.881241 3.834109 1.539848 4.342492 5.050240 5.273342 0.000000 3.000503 2.510566 3.841315 3.105884 1.547212 4.961053 4.403079 5.335229 2.520862 0.000000 1.405338 4.289088 4.230157 5.763558 3.769659 5.293344 6.625042 6.609042 2.468525 4.258843 0.000000 2.387748 5.053981 4.915190 6.519357 4.830348 5.646829 7.133310 7.042578 3.738192 5.170541 1.426846 0.000000 2.789557 4.777737 4.727778 6.128650 4.920506 5.110731 6.472278 6.430648 4.247534 5.123091 2.560724 1.524710 0.000000 2.490344 5.187688 5.047729 6.613778 4.411242 6.262833 7.623594 7.557957 2.900394 4.977039 1.415341 2.474742 3.867770 0.000000 3.680352 6.420247 6.168063 7.897255 6.129690 6.866498 8.504047 8.318793 4.896175 6.468131 2.432208 1.412226 2.566466 2.818517 0.000000 3.200030 4.915064 5.300048 6.110426 4.949850 5.702566 6.491596 6.791171 4.574880 4.683483 3.306308 2.573518 1.532041 4.608496 3.567990 0.000000 3.760680 6.534516 6.284208 7.982997 5.819798 7.385078 8.922107 8.762874 4.312690 6.324481 2.445608 2.850785 4.375227 1.414229 2.439979 5.217756 0.000000 4.227940 7.067908 6.773204 8.553418 6.558388 7.656406 9.318842 9.108558 5.142575 6.972335 2.825053 2.470344 3.874537 2.449898 1.415888 4.798779 1.410460 0.000000 4.271387 6.216846 6.675347 7.383494 6.072833 7.121062 7.814618 8.189713 5.610949 5.589845 4.096234 3.235860 2.563286 5.182537 3.785580 1.418575 5.527622 4.932802 0.000000 3.302553 4.155255 4.833026 5.128203 4.335718 5.159994 5.453117 5.994011 4.417010 3.868109 3.944754 3.622161 2.563403 5.286210 4.817831 1.417223 6.157661 5.968599 2.440161 0.000000 5.186518 6.801855 7.497566 7.791882 6.604189 7.929892 8.222817 8.817586 6.373388 5.808686 5.214786 4.552591 3.866089 6.253306 5.126015 2.461911 6.667017 6.170777 1.412771 2.823763 0.000000 4.422358 4.985566 5.915067 5.697279 5.051398 6.226320 6.019704 6.823725 5.351744 4.175773 5.097201 4.835412 3.865578 6.340680 5.930678 2.459294 7.199752 7.028214 2.819037 1.414277 2.443385 0.000000 5.256026 6.278148 7.175592 7.051094 6.163675 7.547261 7.430921 8.217678 6.267036 5.184235 5.646225 5.221031 4.380489 6.773618 6.065428 2.848735 7.430295 7.122001 2.450006 2.453083 1.414913 1.414012 0.000000 3.815366 2.168619 1.124111 2.746536 2.856204 2.183112 3.359746 2.835421 3.165662 4.335082 4.794009 5.649989 5.672019 5.346735 6.814357 6.312690 6.580296 7.233879 7.657947 5.887263 8.493624 6.937945 8.182942 0.000000 2.434515 2.116840 1.102207 3.394473 2.727638 2.165292 3.921457 3.492803 2.486448 4.010225 3.289988 3.929765 3.899340 4.122989 5.122772 4.688712 5.283405 5.711800 6.031796 4.505427 6.998803 5.734453 6.877876 1.801497 0.000000 4.705602 2.124672 3.398891 1.103641 2.627612 3.917085 2.173697 3.492975 4.144643 2.692464 6.109518 6.873749 6.456177 6.963854 8.269237 6.180244 8.350918 8.933083 7.338508 5.060959 7.553940 5.364948 6.674462 3.747359 4.222964 0.000000 4.925761 2.157742 2.729260 1.124421 2.791375 3.333454 2.183458 2.821481 4.077181 3.659341 6.236674 7.140858 6.927009 6.896029 8.469794 7.031317 8.276244 8.983926 8.304614 6.137920 8.761853 6.741002 8.065406 2.549893 3.734716 1.791576 0.000000 3.376450 2.156326 2.968752 2.612510 1.125724 4.352500 4.114322 4.661238 2.113539 2.180306 4.565521 5.754278 5.977477 4.942133 6.982644 6.059374 6.349287 7.250426 7.150063 5.448398 7.652932 6.091863 7.185057 2.876777 3.344127 2.763549 2.475950 0.000000 4.837537 3.445985 2.174183 3.914252 4.683090 1.107274 3.495032 2.196407 4.902826 5.899979 5.611626 5.896066 5.457106 6.473198 6.975103 6.283672 7.473829 7.703988 7.689783 5.936081 8.621824 7.100031 8.368730 2.480197 2.494157 4.960882 4.144416 5.088388 0.000000 4.163516 2.758114 2.165929 3.327194 4.124192 1.107750 2.806180 2.179350 4.543046 4.965484 5.103759 5.209890 4.417981 6.248634 6.441321 4.927484 7.305816 7.396787 6.334562 4.375791 7.122732 5.451762 6.750551 3.090544 2.454589 4.148173 4.022101 4.833334 1.787620 0.000000 5.253914 2.777877 3.352594 2.168411 4.101129 2.812842 1.107347 2.180790 5.261856 4.389819 6.539613 6.865188 6.009299 7.677561 8.243398 5.868667 8.930015 9.186081 7.146768 4.741428 7.469726 5.210994 6.621474 4.052265 4.155691 2.476856 3.093675 4.617772 3.836070 2.642464 0.000000 6.336539 3.455255 3.927198 2.174442 4.630274 3.494665 1.107351 2.196713 5.953783 5.073713 7.671363 8.218826 7.551685 8.628577 9.596444 7.491807 9.952696 10.393579 8.778174 6.375120 9.085998 6.788768 8.190288 4.166032 4.964171 2.499796 2.483966 4.725453 4.355215 3.833031 1.787527 0.000000 6.317625 3.957426 3.512831 3.504953 5.429846 2.194393 2.194801 1.106446 6.273571 6.269196 7.401718 7.673401 6.907403 8.420644 8.913735 7.265225 9.564879 9.793360 8.649042 6.462251 9.257403 7.252903 8.638498 3.849868 4.334744 4.340704 3.840445 5.749500 2.561418 2.504889 2.503326 2.566424 0.000000 5.947916 3.398496 2.839149 2.831389 4.660759 2.180568 2.180604 1.110139 5.514907 5.751023 7.064864 7.645967 7.207460 7.853205 8.885683 7.653394 9.071832 9.543665 9.056816 6.904413 9.719625 7.750670 9.139985 2.668299 3.838042 3.831301 2.654546 4.667941 2.502143 3.093362 3.093759 2.498003 1.781809 0.000000 2.123718 3.472611 3.954673 4.603946 2.154685 5.434922 5.942485 6.290065 1.108980 2.653488 2.751607 4.115554 4.837587 2.778774 5.113852 5.012258 4.142927 5.141421 5.834379 4.927543 6.493036 5.692066 6.435946 4.121276 3.581632 4.724876 4.764219 2.433329 5.997542 5.630991 6.152900 6.771647 7.312757 6.480852 0.000000 2.114019 2.883298 2.676178 4.114706 2.211202 4.166779 5.242484 5.174302 1.108716 3.501078 2.764494 4.036997 4.671523 2.920162 5.061237 5.291167 4.251738 5.166213 6.379501 5.247302 7.271610 6.301464 7.243732 2.653136 2.197234 4.648602 4.142306 2.432958 4.507521 4.561558 5.611337 6.141133 6.181322 5.250811 1.798558 0.000000 3.993873 2.751230 4.219507 2.793032 2.210174 5.136363 4.013282 5.194673 3.498342 1.102810 5.303469 6.134721 5.907672 6.068554 7.467515 5.348747 7.420859 8.039394 6.254434 4.308929 6.307445 4.382337 5.463814 4.683553 4.626240 2.031600 3.381130 2.580016 6.160221 5.155097 3.986493 4.490890 6.073397 5.610021 3.684332 4.376283 0.000000 2.659431 2.815133 4.049998 3.627648 2.183853 5.013870 4.674212 5.553556 2.762428 1.101638 3.837658 4.505803 4.293905 4.764174 5.811971 3.665251 6.019321 6.469103 4.529908 2.827382 4.724011 3.126013 4.120270 4.765598 4.033168 3.274649 4.388487 3.097058 5.949124 4.780773 4.415593 5.448424 6.385141 6.142488 2.976688 3.821967 1.789659 0.000000 3.416531 3.465158 4.683219 4.030479 2.191414 5.931917 5.418550 6.331660 2.760934 1.106321 4.462638 5.499422 5.692436 4.912795 6.675046 5.224748 6.214691 6.993086 5.940653 4.575962 6.092333 4.769768 5.558212 5.028312 4.754469 3.566599 4.389455 2.470286 6.812484 5.992857 5.469387 6.023529 7.304084 6.650135 2.424305 3.740940 1.780286 1.794197 0.000000 2.575353 3.976403 3.780160 5.290264 4.388592 4.027422 5.516197 5.366187 3.897659 4.808350 2.758584 2.155848 1.105378 4.116592 3.339607 2.152288 4.836422 4.534792 3.447380 2.612905 4.608840 4.021615 4.841452 4.767424 3.013407 5.738860 6.080294 5.429301 4.373707 3.327054 5.100160 6.608979 5.825750 6.149730 4.697395 4.215212 5.509122 4.100919 5.532406 0.000000 3.848347 5.729250 5.533712 7.042081 5.985586 5.705771 7.225951 7.055807 5.293378 6.212504 3.434383 2.143995 1.107107 4.602305 2.635158 2.163748 4.836809 4.040909 2.813984 3.300688 4.153613 4.497289 4.843769 6.475028 4.685124 7.414852 7.852779 7.034605 5.913390 4.931586 6.706780 8.303414 7.402259 7.864955 5.890472 5.618058 6.961767 5.359867 6.794017 1.783406 0.000000 2.773515 5.073557 4.994433 6.397174 4.099555 6.363668 7.551700 7.537490 2.590788 4.750271 2.189584 3.469422 4.748712 1.093944 3.912380 5.378286 2.171611 3.435598 6.009675 5.848033 6.965567 6.827677 7.340314 5.097532 4.211057 6.724382 6.524233 4.399246 6.603139 6.516096 7.738591 8.488058 8.483872 7.702550 2.215625 2.490820 5.824421 4.776786 4.541533 4.851452 5.571032 0.000000 4.548808 7.143623 6.864949 8.593598 6.993293 7.374950 9.057903 8.834623 5.857475 7.267614 3.424969 2.163054 2.759462 3.915499 1.097109 3.708921 3.433851 2.179081 3.719768 5.070312 5.070630 6.131807 6.138382 7.586332 5.834392 8.966192 9.239274 7.905818 7.442963 6.827748 8.699503 10.156347 9.322273 9.476569 6.135014 6.042422 8.214407 6.514825 7.541341 3.626688 2.382795 5.009309 0.000000 4.656286 7.317834 7.045393 8.724970 6.494778 8.215595 9.740494 9.564014 4.965111 7.026346 3.436009 3.946595 5.470965 2.173317 3.437429 6.282812 1.095829 2.179257 6.528712 7.194665 7.610689 8.191106 8.384082 7.205098 6.080682 9.089706 8.913395 6.879624 8.259151 8.229289 9.824885 10.741840 10.404291 9.781500 4.640039 4.798838 8.126069 6.829491 6.790979 5.908016 5.912314 2.489573 4.344903 0.000000 5.322597 8.153237 7.810713 9.640052 7.647215 8.645730 10.380668 10.122243 6.216311 8.045326 3.920089 3.457558 4.748392 3.444009 2.182888 5.654410 2.179755 1.095050 5.613633 6.903329 6.822535 7.919818 7.891509 8.246237 6.734918 10.027602 10.060723 8.317553 8.626473 8.371276 10.235907 11.461171 10.775111 10.550637 6.169664 6.195514 9.114822 7.526730 8.028267 5.462893 4.725775 4.340762 2.511045 2.517092 0.000000 4.692867 6.951465 7.253007 8.210275 6.751520 7.726733 8.663993 8.910765 6.071761 6.394525 4.181396 3.121941 2.762075 5.092740 3.243049 2.179107 5.151851 4.342960 1.097389 3.435197 2.176561 3.916403 3.442290 8.188434 6.485564 8.240635 9.078877 7.800653 8.178205 6.966039 8.045053 9.666586 9.370837 9.742470 6.240020 6.735494 7.151161 5.383180 6.665071 3.813299 2.730947 6.024126 2.982910 6.112152 4.862916 0.000000 2.973975 3.191335 3.847509 4.137128 3.641098 4.103718 4.393064 4.897835 3.922899 3.429664 3.896705 3.792520 2.760015 5.260674 5.121999 2.175791 6.280374 6.229641 3.433839 1.097290 3.920712 2.182058 3.446858 4.925584 3.655605 4.190943 5.159971 4.744485 4.936051 3.350185 3.723128 5.351271 5.391257 5.810002 4.621052 4.664854 3.799026 2.563853 4.322669 2.353692 3.574811 5.713586 5.475279 7.305826 7.226555 4.340665 0.000000 6.113574 7.862133 8.558359 8.853104 7.585086 9.013507 9.307598 9.913847 7.285743 6.732561 5.996904 5.285082 4.739868 6.904714 5.630726 3.452196 7.156133 6.576979 2.177721 3.920093 1.096342 3.438538 2.180611 9.537493 8.024109 8.578106 9.810532 8.605936 9.684473 8.202701 8.546816 10.156197 10.347060 10.813583 7.305081 8.183608 7.233914 5.672173 6.905733 5.577529 4.897468 7.636535 5.472842 8.032942 7.094451 2.503479 5.016998 0.000000 4.929418 4.869489 5.955982 5.300718 5.031427 6.191653 5.549980 6.542046 5.634754 4.037596 5.813126 5.713991 4.739213 7.043659 6.894042 3.448973 8.020842 7.961099 3.915508 2.177127 3.438709 1.096490 2.179755 6.945488 5.977878 4.822658 6.363357 5.988713 7.157031 5.468562 4.700004 6.185690 6.941632 7.465239 5.997940 6.597254 3.962179 3.137096 4.701722 4.700387 5.411155 7.409984 7.148512 8.990066 8.893772 5.012869 2.508475 4.347249 0.000000 6.217216 7.044085 8.051265 7.669032 6.893771 8.407519 8.035737 8.949160 7.119001 5.755096 6.654328 6.287438 5.476537 7.727369 7.097896 3.944837 8.386051 8.106831 3.444216 3.447223 2.182889 2.182836 1.096106 9.040296 7.834494 7.164318 8.683004 7.855544 9.279529 7.620887 7.195830 8.695837 9.345537 9.872597 7.214202 8.138485 5.888449 4.762219 6.052098 5.915906 5.916626 8.236245 7.156304 9.300886 8.847497 4.348222 4.353552 2.514874 2.514965 0.000000 C21H27NO 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 0 282.2307999999998 AuxInfo=1/0/N:10,23,8,21,22,18,17,6,7,19,20,15,14,3,4,13,9,5,16,12,11,2,1/E:(4,5)(8,9)(10,11)(14,15)/CRV:2.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,19.3,20.3,21.3/rA:50ONCCCCCCCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s4;s6s7;s1s5;s5;s1;s11;s12;s11;s12;s13;s14;s15s17;s16;s16;s19;s20;s21s22;s3;s3;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s13;s13;s14;s15;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3114098 0.1849264 0.1422413 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= 18528 NPrTT= 93229 LenC2= 16447 LenP2D= 51034. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 6.75D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 274 274 274 275 276 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -944.702204264259 -944.831055659020 -0.128851394761 -945.084096064940 -0.253040405920 -945.088699615593 -0.004603550654 -945.099735600665 -0.011035985071 -945.100553840635 -0.000818239970 -945.100615721622 -0.000061880987 -945.100626067009 -0.000010345387 -945.100802066131 -0.000175999123 -945.100802509315 -0.000000443183 -945.100802633943 -0.000000124629 -945.100802981876 -0.000000347933 -945.100803005697 -0.000000023821 -945.100803006533 -0.000000000836 -945.100803006725 -0.000000000192 -945.100803006756 -0.000000000031 -945.100803007 16 9.400587049719e+02 -6.054550419012e+03 2.240344667810e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=830769607. IVT= 264502 IEndB= 264502 NGot= 939524096 MDV= 120328910 LenX= 120328910 LenY= 120247813 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= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523308 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=830519658. 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= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 1.68D-14 1.00D-09 XBig12= 4.01D+02 8.77D+00. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 1.68D-14 1.00D-09 XBig12= 1.11D+02 1.83D+00. 150 vectors produced by pass 2 Test12= 1.68D-14 1.00D-09 XBig12= 3.19D-01 4.52D-02. 150 vectors produced by pass 3 Test12= 1.68D-14 1.00D-09 XBig12= 7.11D-05 5.03D-04. 73 vectors produced by pass 4 Test12= 1.68D-14 1.00D-09 XBig12= 1.03D-08 1.01D-05. 3 vectors produced by pass 5 Test12= 1.68D-14 1.00D-09 XBig12= 1.31D-12 1.49D-07. 3 vectors produced by pass 6 Test12= 1.68D-14 1.00D-09 XBig12= 6.53D-16 1.78D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 679 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 230.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 267.759 -21.941 239.353 -11.582 5.584 184.703 461.178 -42.303 412.430 -39.703 6.217 328.113 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6604.800S 2017-04-10T18:18:32.000+02:00 -18.78619 -13.98413 -9.95809 -9.95390 -9.93427 -9.91214 -9.90948 -9.90889 -9.90344 -9.90228 -9.90215 -9.90036 -9.89667 -9.89509 -9.89404 -9.89319 -9.89257 -9.89088 -9.88721 -9.88705 -9.88689 -9.88597 -9.87565 -0.96440 -0.83637 -0.77519 -0.76162 -0.72799 -0.70739 -0.68907 -0.67470 -0.66670 -0.65958 -0.65912 -0.62144 -0.60331 -0.57570 -0.55332 -0.54534 -0.53379 -0.52969 -0.50831 -0.50752 -0.48731 -0.47459 -0.44903 -0.44370 -0.42813 -0.42417 -0.40843 -0.40313 -0.39617 -0.39442 -0.39113 -0.38930 -0.37860 -0.37011 -0.36521 -0.36351 -0.35970 -0.35712 -0.35143 -0.34051 -0.33062 -0.32647 -0.32130 -0.31835 -0.31186 -0.30696 -0.30018 -0.29858 -0.29621 -0.28728 -0.28386 -0.27715 -0.27503 -0.27226 -0.26496 -0.26050 -0.21927 -0.21135 -0.20442 -0.18771 -0.15962 -0.03574 -0.02558 -0.02233 -0.01869 0.04873 0.07739 0.08641 0.09284 0.09648 0.09829 0.10074 0.10592 0.10897 0.11100 0.11330 0.11980 0.12532 0.13292 0.13485 0.13807 0.13932 0.14406 0.14971 0.15111 0.15356 0.15531 0.15865 0.16466 0.16599 0.17076 0.17947 0.18327 0.18784 0.19029 0.19174 0.19830 0.20302 0.20627 0.20791 0.21368 0.21671 0.21908 0.22427 0.23174 0.23649 0.24053 0.24193 0.24563 0.25000 0.25286 0.26490 0.26936 0.27583 0.28343 0.28775 0.29525 0.30373 0.30467 0.31346 0.31654 0.32299 0.33073 0.33273 0.33326 0.34146 0.34701 0.35223 0.35733 0.36118 0.36415 0.36661 0.37110 0.37461 0.38090 0.38370 0.38703 0.39018 0.39412 0.39869 0.40418 0.40818 0.41593 0.41999 0.42554 0.42607 0.42933 0.43744 0.43813 0.45012 0.45213 0.45613 0.46682 0.47189 0.47823 0.49098 0.49698 0.50080 0.50676 0.50776 0.51022 0.51744 0.53987 0.54418 0.55613 0.57015 0.58047 0.59124 0.60349 0.61086 0.62501 0.63058 0.64290 0.65959 0.66805 0.68026 0.68629 0.70222 0.71796 0.72509 0.74524 0.76662 0.78983 0.80763 0.82500 0.84265 0.87017 0.87142 0.89985 0.90545 0.92041 0.92641 0.93381 0.95078 0.95405 0.95964 0.97664 0.98530 0.98683 0.99836 1.01319 1.02643 1.03535 1.04164 1.05421 1.06177 1.06428 1.08437 1.09953 1.11276 1.11683 1.12223 1.14713 1.14749 1.15164 1.15341 1.17126 1.17557 1.19564 1.20429 1.21397 1.23489 1.24408 1.26300 1.27423 1.29336 1.32176 1.33171 1.34274 1.35690 1.37021 1.40575 1.47546 1.48755 1.49721 1.52030 1.63850 1.85969 22.28749 22.37894 22.47851 22.53545 22.54448 22.56701 22.57204 22.58843 22.59896 22.61546 22.63773 22.65708 22.66505 22.66994 22.67750 22.68498 22.69443 22.70529 22.71464 22.78425 22.80415 31.56628 41.59078 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 O 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 -0.274247 -0.093888 -0.376883 -0.358305 -0.012893 -0.403901 -0.396799 -0.400065 -0.370271 -0.721186 0.235555 0.363188 -0.705122 -0.354834 -0.400136 0.502640 -0.245591 -0.255791 -0.391646 -0.418095 -0.226191 -0.232540 -0.253327 0.166680 0.244067 0.204392 0.167562 0.172761 0.192312 0.203244 0.205101 0.190254 0.214901 0.187940 0.206073 0.232403 0.208478 0.279548 0.196597 0.225685 0.213751 0.243560 0.231290 0.223198 0.224918 0.228268 0.262366 0.219833 0.221879 0.223264 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 O N C C C C C C C C C C C C C C C C C C C C C -0.274247 -0.093888 0.033864 0.013649 0.159869 -0.008345 -0.001444 0.002776 0.068205 -0.036563 0.235555 0.363188 -0.265686 -0.111275 -0.168846 0.502640 -0.022393 -0.030873 -0.163377 -0.155728 -0.006358 -0.010660 -0.030063 0.00000 -6.09189706e-01 -6.59637407e-01 3.83539654e-01 2.67759309e+02 -2.19411169e+01 2.39352810e+02 -1.15824285e+01 5.58399356e+00 1.84703412e+02 -14.8518 -9.1414 -0.0005 -0.0004 0.0003 4.7003 12.6471 22.1829 29.9316 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.0068 21.4603 29.8172 34.0223 51.2113 57.3921 95.5633 104.1570 124.2348 163.9989 172.7474 191.9668 205.5022 231.9556 241.9901 263.2556 273.9504 292.4771 340.9391 347.8091 383.4888 404.8542 421.2183 435.6966 441.7125 445.9658 457.2702 471.2797 511.5418 530.5475 540.5989 573.9136 611.7392 618.1170 643.0008 704.3036 713.9290 726.2524 742.7833 754.4033 786.6516 806.1418 813.9839 829.3459 842.7778 853.3103 854.5416 856.1029 879.1107 907.1611 913.9664 932.5456 934.6780 943.6212 952.8847 959.5382 972.2421 976.5551 978.4431 988.6595 994.8670 1025.0285 1026.6943 1043.9191 1046.7476 1074.2739 1077.9220 1090.2935 1104.1301 1118.7966 1125.8561 1143.9455 1147.1111 1168.0200 1168.8130 1171.8913 1174.8420 1185.2289 1190.0700 1205.9993 1217.4213 1229.0289 1244.1525 1258.0734 1271.4800 1284.8689 1289.3789 1304.9929 1319.6795 1327.1376 1332.9925 1334.5307 1342.7124 1348.8882 1361.4264 1370.9762 1381.4878 1387.4719 1391.5313 1393.4809 1435.5689 1440.2704 1451.7747 1457.1626 1460.0346 1462.0832 1463.0734 1467.7523 1479.1177 1480.3125 1482.2528 1483.8882 1496.5894 1592.5194 1594.5573 1602.5949 1612.5471 2798.0664 2807.2306 2821.9651 2963.2351 2965.1901 2982.3652 2984.1611 2988.4761 2992.8275 3017.9955 3032.3182 3041.9035 3048.3450 3048.5427 3052.2824 3064.7933 3081.9759 3112.5474 3113.5179 3115.4949 3118.7837 3128.8747 3131.7645 3138.8446 3152.7243 3157.6166 3166.5383 4.0499 4.1421 4.6620 3.0112 3.8628 4.8693 3.3800 3.3374 3.5191 4.1195 4.0056 1.1444 3.5949 2.5081 4.0868 2.1398 2.9215 4.3022 2.1835 2.9224 1.7379 2.8412 3.0052 2.6757 2.9241 2.9074 2.9283 3.8760 3.8251 3.2298 2.0668 5.1176 4.3152 5.8867 3.8558 1.9470 3.0605 3.3118 1.7893 1.4410 3.5418 1.4949 2.6987 3.6224 2.9615 1.6184 1.3883 1.3462 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