Gaussian 09 GINC-KIMIK2029 CBGUSER 000149306 EM64L-G09RevD.01 30-Jul-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 322.25159999999977 0 1 AuxInfo=1/0/N:12,26,24,25,22,23,20,21,18,19,16,15,6,10,11,17,13,14,8,7,9,5,4,3,1,2/E:(14,15)(25,26)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:49OONCC3CC3C3C3CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s3s5;s5;s5;s7;s1s4;s2s4;s4;s8;s9;s9s13;s7;s14;s8;s16s17;s13;s14;s18;s17;s20s22;s21;s23s25;s6;s6;s3;s10;s10;s11;s11;s12;s12;s12;s15;s16;s18;s19;s20;s21;s22;s23;s24;s1;s2;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9188.inp" -scrdir="/scratch/" chk=000149306.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000149306 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 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 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 0 0 2 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 12 13 13 14 14 15 16 16 17 17 18 18 19 20 20 21 21 22 22 23 23 24 25 25 26 10 46 11 47 4 6 29 10 11 12 6 7 8 27 28 9 16 13 18 14 15 30 31 32 33 34 35 36 15 20 17 21 37 19 38 19 23 22 39 40 24 41 25 42 24 43 26 44 45 26 48 49 1.4228 0.9719 1.4225 0.9712 1.4561 1.4582 1.0201 1.542 1.5408 1.5363 1.5067 1.4059 1.4013 1.0902 1.09 1.4166 1.3974 1.4065 1.4055 1.4409 1.4185 1.0964 1.0915 1.093 1.0968 1.0966 1.0957 1.0965 1.408 1.4057 1.4193 1.4177 1.0887 1.3908 1.084 1.3965 1.4055 1.3946 1.0813 1.0887 1.3951 1.0881 1.3977 1.0869 1.3909 1.0862 1.3913 1.0887 1.0861 1.386 1.0861 1.0857 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 11 4 4 6 3 3 3 10 10 11 6 6 7 3 3 3 5 5 27 5 5 9 5 5 13 7 7 14 1 1 1 4 4 30 2 2 2 4 4 32 4 4 4 34 34 35 8 8 15 9 9 17 9 9 13 7 7 19 14 14 19 8 8 22 16 16 17 13 13 24 14 14 25 18 18 24 17 17 26 20 20 22 21 21 26 23 23 25 1 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 46 47 6 29 29 10 11 12 11 12 12 7 8 8 5 27 28 27 28 28 9 16 16 13 18 18 14 15 15 4 30 31 30 31 31 4 32 33 32 33 33 34 35 36 35 36 36 15 20 20 17 21 21 13 37 37 19 38 38 19 23 23 22 39 39 17 40 40 24 41 41 25 42 42 24 43 43 26 44 44 22 45 45 26 48 48 25 49 49 107.7193 108.0764 110.888 109.7455 109.6017 108.4196 108.4183 107.8361 112.5303 110.5167 108.9879 119.6133 118.6786 121.7081 111.8331 113.6827 114.4039 108.1267 108.0777 99.9083 120.6536 119.4074 119.9389 118.908 121.6417 119.4502 119.1789 116.6377 124.1834 111.6946 107.9998 103.7163 111.9944 113.0193 107.9595 110.92 109.4111 106.4114 114.9171 109.5904 105.1066 111.2253 111.5552 111.9281 107.6156 107.1733 107.0936 119.1606 119.1765 121.6628 119.2223 124.1984 116.5793 122.9319 119.8293 117.2389 120.9349 124.4516 114.5814 119.9143 120.6468 119.4389 120.7011 124.1114 115.1875 120.8106 118.5366 120.6513 120.8085 120.4823 118.7093 122.2149 121.1541 116.631 119.9216 120.0581 120.0203 121.0233 120.5421 118.4346 119.9421 119.9936 120.0643 119.9854 119.9121 120.1025 119.5504 120.1761 120.2735 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 46 46 46 47 47 47 6 6 6 29 29 29 4 4 4 29 29 29 3 3 3 11 11 11 12 12 12 3 3 3 10 10 10 12 12 12 3 3 3 10 10 10 11 11 11 7 7 7 8 8 8 6 6 8 8 6 6 7 7 5 5 16 16 5 5 9 9 5 5 18 18 5 5 13 13 7 7 15 15 7 7 14 14 8 8 20 20 8 8 15 15 9 9 21 21 9 9 17 17 7 7 38 38 14 14 23 23 14 14 19 19 8 8 39 39 13 13 41 41 14 14 42 42 18 18 43 43 17 17 44 44 21 21 48 48 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 10 10 10 11 11 11 4 4 4 4 4 4 6 6 6 6 6 6 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 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 16 16 16 16 13 13 13 13 18 18 18 18 14 14 14 14 15 15 15 15 15 15 15 15 20 20 20 20 17 17 17 17 21 21 21 21 19 19 19 19 19 19 19 19 23 23 23 23 22 22 22 22 24 24 24 24 25 25 25 25 24 24 24 24 26 26 26 26 26 26 26 26 4 30 31 4 32 33 10 11 12 10 11 12 5 27 28 5 27 28 1 30 31 1 30 31 1 30 31 2 32 33 2 32 33 2 32 33 34 35 36 34 35 36 34 35 36 3 27 28 3 27 28 9 16 9 16 13 18 13 18 14 15 14 15 19 38 19 38 15 20 15 20 22 39 22 39 17 21 17 21 13 37 13 37 9 37 9 37 24 41 24 41 19 23 19 23 25 42 25 42 17 40 17 40 16 40 16 40 26 44 26 44 24 43 24 43 22 45 22 45 26 48 26 48 20 45 20 45 25 49 25 49 23 49 23 49 -71.6561 51.922 166.3176 40.2276 -87.5733 159.3575 60.6527 -61.7978 -179.6634 -60.5786 176.9709 59.1053 179.5703 56.7704 -57.1413 -59.1138 178.0862 64.1746 177.2269 55.937 -66.2666 -62.8602 175.85 53.6463 59.2364 -62.0535 175.7429 -57.0338 67.709 -174.234 -176.9475 -52.2047 65.8523 60.0951 -175.1621 -57.1051 -66.0255 173.81 53.8293 52.3218 -67.8428 172.1766 176.4765 56.3119 -63.6687 89.9988 -144.0949 -36.7983 -90.0049 35.9015 143.1981 -179.9929 0.0053 0.0109 -179.991 179.9884 -0.0001 -0.0153 179.9962 179.9988 -0.0015 0.0006 -179.9997 179.9992 -2.1755 -0.0026 177.8227 0.0105 -179.9959 179.9993 -0.0072 179.9948 -0.0136 0.0064 179.998 0.0047 179.9937 -179.9949 -0.0059 -0.003 179.996 179.9966 -0.0043 -0.0015 179.9994 -179.9949 0.006 0.0065 -179.9954 179.9999 -0.002 -0.0081 179.9969 -179.998 0.007 -179.9956 0.0029 -0.0063 179.9922 -0.0008 179.5611 -178.0289 1.5329 0.0062 -179.5464 -179.9986 0.4488 -0.0051 -179.9975 179.9998 0.0074 -0.0048 -179.9891 -179.997 0.0186 -0.0049 179.9961 179.997 -0.002 0.0035 -179.9975 -179.9951 0.004 0.004 -179.997 179.9883 -0.0127 0.002 179.9981 179.9946 -0.0093 -0.0012 -179.9973 179.9998 0.0036 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 286 294 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 20503 NPrTT= 104811 LenC2= 17423 LenP2D= 54131. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 1.10D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 286 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00107 0.00261 0.00426 0.00638 0.00882 0.00994 0.01307 0.01499 0.01736 0.01776 0.01818 0.01880 0.01919 0.01941 0.01954 0.01974 0.01994 0.02006 0.02015 0.02040 0.02060 0.02073 0.02087 0.02106 0.02109 0.02139 0.02146 0.02161 0.02172 0.02177 0.02184 0.02189 0.02201 0.02208 0.02241 0.02840 0.04507 0.04725 0.05361 0.05426 0.05527 0.05610 0.05798 0.05994 0.06131 0.06593 0.07159 0.09965 0.11278 0.12019 0.13110 0.13645 0.13986 0.14072 0.14874 0.15193 0.15766 0.15947 0.15958 0.15994 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16013 0.16040 0.16151 0.16280 0.16662 0.18450 0.21330 0.21994 0.21998 0.22310 0.22438 0.22616 0.22737 0.23603 0.23905 0.24428 0.24553 0.24882 0.24972 0.25028 0.25642 0.27696 0.28962 0.30508 0.31280 0.32331 0.33333 0.33947 0.34069 0.34111 0.34130 0.34183 0.34368 0.34561 0.34776 0.34926 0.34969 0.34998 0.35008 0.35189 0.35208 0.35263 0.35269 0.35299 0.35388 0.35638 0.35981 0.36568 0.37673 0.38659 0.39920 0.40588 0.40936 0.41025 0.41654 0.41786 0.42908 0.43345 0.43416 0.43902 0.44196 0.44536 0.44825 0.45116 0.45491 0.45674 0.45751 0.45955 0.46578 0.46747 0.47325 0.48203 0.49279 0.51725 0.53038 RFO step: Lambda=-9.32443746D-07. 1 2 3 0.00226950 0.00000178 0.00000000 0.00000092 0.00000037 0.00000037 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 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0.00005 -0.00031 -0.00019 -0.00030 -0.00041 -0.00008 -0.00020 -0.00003 -0.00004 -0.00024 -0.00026 -0.00001 -0.00003 -0.00012 -0.00013 -0.00006 -0.00022 -0.00019 -0.00036 0.00001 0.00005 0.00004 0.00008 0.00007 0.00023 0.00009 0.00025 -0.00002 0.00005 -0.00001 0.00006 0.00003 -0.00004 -0.00001 -0.00008 2.77703 1.87107 2.76317 1.90932 2.82983 2.81998 1.94167 2.93868 2.95668 2.92269 2.88149 2.69708 2.71103 2.08464 2.09732 2.75825 2.74971 2.74965 2.72531 2.78616 2.65853 2.10429 2.08449 2.10094 2.08306 2.09305 2.08903 2.08579 2.68176 2.71829 2.71951 2.69675 2.06888 2.60414 2.06768 2.73661 2.69633 2.63359 2.06748 2.07250 2.62968 2.07220 2.65317 2.06735 2.71036 2.06988 2.64823 2.07220 2.06980 2.68749 2.07019 2.06967 1.90374 1.80012 2.08895 1.97827 1.95898 1.96388 1.85061 1.86204 1.93272 1.93392 1.91760 2.08684 2.09634 2.09994 1.92631 1.88392 1.97330 1.92466 1.91023 1.84349 2.10343 2.12031 2.05935 2.07407 2.15422 2.05483 2.09109 2.06449 2.12760 1.97654 1.94136 1.81148 1.90737 1.92676 1.89736 1.90463 1.93403 1.89155 1.91888 1.93222 1.88245 1.94453 1.94182 1.91766 1.89088 1.89816 1.86864 2.08979 2.08805 2.10534 2.08334 2.14479 2.05506 2.13400 2.10122 2.04791 2.12804 2.08243 2.07272 2.08259 2.09641 2.10418 2.11474 2.10150 2.06675 2.12185 2.09884 2.06249 2.11066 2.06901 2.10350 2.12043 2.09679 2.06597 2.10821 2.08783 2.08711 2.11004 2.07321 2.09993 2.08963 2.10355 2.08998 2.10111 2.09004 2.09203 2.08332 2.10285 2.09702 -1.17618 0.98000 3.01725 0.41288 -1.70249 2.51841 0.87424 -1.24104 2.99861 -1.50126 2.66664 0.62310 3.08690 0.98238 -1.05018 -0.81304 -2.91756 1.33306 -3.07103 1.03744 -1.04853 -1.00335 3.10511 1.01915 1.12916 -1.04556 -3.13152 -0.74584 1.37873 -2.82627 -2.88107 -0.75650 1.32168 1.26009 -2.89853 -0.82035 -1.03911 3.13202 1.06574 1.10412 -1.00793 -3.07422 -3.03774 1.13339 -0.93289 1.54089 -2.66234 -0.64158 -1.58853 0.49142 2.51218 3.12322 -0.03325 -0.03057 3.09615 -3.11598 0.03705 0.03787 -3.09228 -3.13911 0.00189 0.01685 -3.12533 -3.13709 0.00310 -0.01002 3.13017 -0.01726 3.12809 3.11355 -0.02428 -3.13475 0.02844 0.01816 -3.10184 -0.01255 3.13085 3.12966 -0.01013 0.01924 -3.13348 -3.12295 0.00750 -0.01160 3.14080 3.12620 -0.00458 0.01339 -3.13282 -3.12441 0.01256 0.00098 -3.13946 3.14086 0.00041 3.13981 -0.00296 0.00000 3.14042 -0.00157 3.14071 3.14141 0.00051 0.00620 -3.13607 -3.13655 0.00437 -0.00051 3.14140 -3.14094 0.00097 -0.00068 -3.13350 3.11973 -0.01308 0.00449 3.13929 -3.13239 0.00241 -0.00033 3.14082 -3.14077 0.00038 -0.01106 3.13727 3.12176 -0.01310 0.00018 -3.14119 3.14145 0.00009 0.00024 -3.14158 -3.14091 0.00046 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000264 0.000041 0.009487 0.002270 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.226616e-06 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 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 12 13 13 14 14 15 16 16 17 17 18 18 19 20 20 21 21 22 22 23 23 24 25 25 26 10 46 11 47 4 6 29 10 11 12 6 7 8 27 28 9 16 13 18 14 15 30 31 32 33 34 35 36 15 20 17 21 37 19 38 19 23 22 39 40 24 41 25 42 24 43 26 44 45 26 48 49 1.4695 0.9901 1.462 1.0107 1.4975 1.4919 1.0275 1.555 1.5651 1.5466 1.5248 1.4274 1.4346 1.1033 1.11 1.4597 1.455 1.4551 1.4422 1.4744 1.4068 1.1136 1.1031 1.1119 1.1023 1.1076 1.1055 1.1038 1.4191 1.4385 1.4392 1.4271 1.0948 1.3781 1.0942 1.4481 1.4269 1.3937 1.0941 1.0967 1.3916 1.0966 1.404 1.094 1.4343 1.0954 1.4014 1.0966 1.0953 1.4222 1.0955 1.0952 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = -0.0001|-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 = -0.0001|-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 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 10 11 4 4 6 3 3 3 10 10 11 6 6 7 3 3 3 5 5 27 5 5 9 5 5 13 7 7 14 1 1 1 4 4 30 2 2 2 4 4 32 4 4 4 34 34 35 8 8 15 9 9 17 9 9 13 7 7 19 14 14 19 8 8 22 16 16 17 13 13 24 14 14 25 18 18 24 17 17 26 20 20 22 21 21 26 23 23 25 1 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 46 47 6 29 29 10 11 12 11 12 12 7 8 8 5 27 28 27 28 28 9 16 16 13 18 18 14 15 15 4 30 31 30 31 31 4 32 33 32 33 33 34 35 36 35 36 36 15 20 20 17 21 21 13 37 37 19 38 38 19 23 23 22 39 39 17 40 40 24 41 41 25 42 42 24 43 43 26 44 44 22 45 45 26 48 48 25 49 49 109.0747 103.0895 119.7122 113.3721 112.2613 112.5479 106.0343 106.6825 110.7265 110.8069 109.8549 119.5977 120.0846 120.3139 110.3978 107.9443 113.0928 110.2159 109.4414 105.6228 120.5106 121.4924 117.9917 118.8437 123.413 117.7402 119.8131 118.2912 121.8958 113.2232 111.2372 103.8018 109.2797 110.4043 108.7155 109.1298 110.83 108.3829 109.9091 110.7157 107.8585 111.4298 111.2591 109.8672 108.337 108.7596 107.0528 119.7307 119.6341 120.6348 119.3628 122.8918 117.7454 122.2716 120.3837 117.3418 121.9277 119.3272 118.7451 119.3208 120.113 120.5661 121.1607 120.4116 118.4166 121.5771 120.242 118.1809 120.9284 118.5564 120.5146 121.4931 120.1361 118.3708 120.7911 119.6189 119.5881 120.8978 118.7874 120.3148 119.7308 120.5151 119.753 120.3854 119.7445 119.8701 119.3653 120.479 120.1558 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-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 = -0.0002|-DE/DX = 0.0002|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 46 46 46 47 47 47 6 6 6 29 29 29 4 4 4 29 29 29 3 3 3 11 11 11 12 12 12 3 3 3 10 10 10 12 12 12 3 3 3 10 10 10 11 11 11 7 7 7 8 8 8 6 6 8 8 6 6 7 7 5 5 16 16 5 5 9 9 5 5 18 18 5 5 13 13 7 7 15 15 7 7 14 14 8 8 20 20 8 8 15 15 9 9 21 21 9 9 17 17 7 7 38 38 14 14 23 23 14 14 19 19 8 8 39 39 13 13 41 41 14 14 42 42 18 18 43 43 17 17 44 44 21 21 48 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 10 10 10 11 11 11 4 4 4 4 4 4 6 6 6 6 6 6 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 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 16 16 16 16 13 13 13 13 18 18 18 18 14 14 14 14 15 15 15 15 15 15 15 15 20 20 20 20 17 17 17 17 21 21 21 21 19 19 19 19 19 19 19 19 23 23 23 23 22 22 22 22 24 24 24 24 25 25 25 25 24 24 24 24 26 26 26 26 26 26 26 4 30 31 4 32 33 10 11 12 10 11 12 5 27 28 5 27 28 1 30 31 1 30 31 1 30 31 2 32 33 2 32 33 2 32 33 34 35 36 34 35 36 34 35 36 3 27 28 3 27 28 9 16 9 16 13 18 13 18 14 15 14 15 19 38 19 38 15 20 15 20 22 39 22 39 17 21 17 21 13 37 13 37 9 37 9 37 24 41 24 41 19 23 19 23 25 42 25 42 17 40 17 40 16 40 16 40 26 44 26 44 24 43 24 43 22 45 22 45 26 48 26 48 20 45 20 45 25 49 25 49 23 49 23 -67.4662 56.0531 172.7936 23.7815 -97.3904 144.4328 50.1595 -71.041 171.8915 -86.0427 152.7568 35.6892 176.8321 56.3048 -60.1708 -46.521 -167.0483 76.4761 -176.0224 59.3892 -60.1361 -57.5407 177.8709 58.3456 64.6182 -59.9702 -179.4955 -42.8143 78.9166 -162.0268 -165.1809 -43.45 75.6067 72.1051 -166.1639 -47.1073 -59.5324 179.4464 61.0763 63.295 -57.7261 -176.0962 -174.0386 64.9403 -53.4298 88.3352 -152.5071 -36.7655 -90.9636 28.194 143.9356 178.9069 -1.9497 -1.7959 177.3475 -178.5038 2.1486 2.2024 -177.1452 -179.8356 0.133 0.9916 -179.0398 -179.7636 0.1421 -0.5993 179.3063 -0.9896 179.2194 178.3951 -1.3959 -179.6013 1.6297 1.0444 -177.7247 -0.7254 179.3795 179.3071 -0.588 1.1101 -179.5276 -178.922 0.4403 -0.6843 179.935 179.1046 -0.276 0.7683 -179.5041 -179.0208 0.7067 0.041 -179.8812 179.9415 0.0193 179.9007 -0.1652 0.004 179.9381 -0.0863 179.9464 180.0075 0.0402 0.372 -179.6601 -179.7062 0.2618 -0.0274 179.9915 -179.9486 0.0702 -0.0386 -179.5349 178.7544 -0.7419 0.2604 179.8807 -179.4618 0.1585 -0.0198 179.9523 -179.9551 0.0171 -0.6378 179.739 178.8586 -0.7646 0.0115 -179.9794 179.9924 0.0014 0.012 -179.997 -179.9601 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 322.25159999999977 AuxInfo=1/0/N:12,26,24,25,22,23,20,21,18,19,16,15,6,10,11,17,13,14,8,7,9,5,4,3,1,2/E:(14,15)(25,26)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:49OONCC3CC3C3C3CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s3s5;s5;s5;s7;s1s4;s2s4;s4;s8;s9;s9s13;s7;s14;s8;s16s17;s13;s14;s18;s17;s20s22;s21;s23s25;s6;s6;s3;s10;s10;s11;s11;s12;s12;s12;s15;s16;s18;s19;s20;s21;s22;s23;s24;s1;s2;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.335940 0.000000 3.700761 2.823179 0.000000 2.454452 2.441908 1.456053 0.000000 5.606717 4.423941 2.455691 3.748514 0.000000 4.172175 3.383818 1.458175 2.400077 1.506658 0.000000 6.133576 5.686024 3.294501 4.574096 1.405887 2.517919 0.000000 6.633146 4.488438 3.278715 4.550142 1.401272 2.501985 2.451723 0.000000 7.543877 6.801650 4.549179 5.906618 2.452361 3.826935 1.416599 2.864757 0.000000 1.422802 3.813358 2.432465 1.542042 4.226129 2.847823 4.722252 5.318465 6.129598 0.000000 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8.507324 10.245666 10.667456 11.514307 12.487220 10.382139 11.997584 10.979179 4.454076 7.276063 9.628434 5.972202 6.663534 2.467403 10.353968 4.343630 9.137415 12.529838 10.221486 0.000000 11.727662 11.595744 9.162759 10.372785 7.681554 8.698964 6.271875 8.329518 5.438122 10.378051 11.569828 10.733077 7.710860 3.964094 6.315063 5.896323 3.454782 9.770018 4.667527 8.705478 3.442936 10.524780 2.172673 10.048070 2.187955 1.095241 9.631639 8.443061 8.465683 9.618474 10.306084 11.641558 12.519965 10.002340 11.690692 10.982111 6.107163 6.796639 10.392543 4.799954 8.504032 4.330184 11.613204 2.510427 10.845521 11.942301 10.646286 2.517996 0.000000 0.2786494 0.1305661 0.0927819 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= 292 292 292 293 294 MxSgAt= 49 MxSgA2= 49. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F 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= 104811 LenC2= 17265 LenP2D= 53438. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 1.20D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 292 292 293 293 293 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1093.55991825056 -1093.70759834918 -0.147680098622 -1093.93927501102 -0.231676661836 -1093.95245016624 -0.013175155216 -1093.96077896330 -0.008328797065 -1093.96360718058 -0.002828217281 -1093.96367088250 -0.000063701922 -1093.96369644864 -0.000025566139 -1093.96370084223 -0.000004393587 -1093.96337248501 0.000328357225 -1093.96340334906 -0.000030864051 -1093.96340201187 0.000001337187 -1093.96340354035 -0.000001528480 -1093.96340355401 -0.000000013663 -1093.96340355785 -0.000000003833 -1093.96340355824 -0.000000000393 -1093.96340355833 -0.000000000094 -1093.96340355839 -0.000000000056 -1093.96340356 18 1.090329293835e+03 -7.028829695358e+03 2.603308908210e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 303228 IEndB= 303228 NGot= 939524096 MDV= 939331451 LenX= 939331451 LenY= 939237374 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. 1.15130829e+00 -5.72652719e-01 4.81706125e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 -0.021343695 -0.014714587 -0.017616252 -0.021124952 0.016635498 0.005590112 0.001639215 0.015638000 -0.001818510 -0.008561306 -0.010687816 0.003971168 -0.010701810 -0.010727643 -0.002719998 0.023267975 0.011982664 -0.017196527 -0.023203957 0.013674310 -0.002187108 -0.013745656 -0.015535621 -0.002971359 0.003749027 0.032532970 0.003830622 -0.004774954 0.001036046 -0.004582605 -0.012897465 -0.015787537 -0.005477391 -0.002270698 -0.003595122 0.002227521 0.023271708 0.001275705 0.003500029 0.016722262 0.007247006 0.002896512 0.016002025 -0.010909442 0.001003612 0.023625102 -0.050281308 0.001425537 0.017241569 0.000129124 0.001646020 -0.020840777 0.025669503 0.000615108 -0.042964348 -0.007438084 -0.006105401 -0.003200744 0.025325611 0.002138270 0.002052848 0.009123009 0.001233089 -0.019773876 -0.016841888 -0.004514678 0.013394421 -0.008034523 0.000938947 0.026923191 0.014025120 0.005165830 -0.000076886 0.021392652 0.002204626 0.004436477 -0.022344078 -0.001662777 -0.009711854 0.006815868 0.005713236 0.005567734 -0.012366964 -0.004314082 0.007189523 0.000363851 0.010265662 0.013128381 0.001794296 0.009138762 0.002445446 0.005127593 -0.005149206 0.008593588 -0.002463196 -0.010237738 -0.003081583 -0.004198908 0.000992752 0.006092156 -0.005000116 0.003345054 -0.005826262 -0.001795846 -0.001128484 -0.000102649 0.004514315 -0.001023278 0.004431634 0.002194073 0.000856158 -0.008738147 0.002666599 -0.002123034 -0.003557563 -0.008894037 -0.001449261 0.002933231 -0.004962401 -0.000192318 0.005968929 0.000927574 0.000806333 -0.003075464 0.006119792 0.000208533 -0.005872465 0.002106949 -0.000546845 -0.003676736 -0.004994798 -0.001035858 0.000422677 0.006441139 0.000715193 -0.008975584 -0.008955624 0.011366156 0.018520958 0.005804910 0.010886251 0.004921348 0.003870324 0.001046282 0.005558005 -0.003904961 0.000325335 0.050281308 0.011664950 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1094.00267402324 -1094.00272057860 -0.000046555358 -1094.00272445483 -0.000003876230 -1094.00306590553 -0.000341450707 -1094.00308583020 -0.000019924669 -1094.00308321402 0.000002616186 -1094.00308624154 -0.000003027520 -1094.00308632330 -0.000000081759 -1094.00308632381 -0.000000000515 -1094.00308632433 -0.000000000518 -1094.00308632427 0.000000000055 -1094.00308632434 -0.000000000062 -1094.00308632 12 1.088413784003e+03 -6.946072208456e+03 2.563154404069e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 303228 IEndB= 303228 NGot= 939524096 MDV= 939331451 LenX= 939331451 LenY= 939237374 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.768643 -18.734179 -14.006765 -9.952077 -9.951405 -9.937354 -9.931331 -9.926908 -9.926018 -9.925813 -9.923882 -9.922849 -9.922444 -9.921161 -9.914910 -9.914362 -9.913821 -9.913168 -9.912622 -9.912395 -9.910454 -9.909750 -9.909320 -9.908207 -9.904915 -9.900089 -0.935642 -0.909883 -0.840047 -0.810937 -0.790535 -0.761070 -0.732512 -0.730863 -0.701234 -0.694645 -0.681684 -0.659966 -0.650960 -0.635934 -0.612766 -0.604570 -0.585311 -0.575300 -0.557319 -0.541739 -0.523478 -0.522202 -0.501292 -0.478953 -0.471869 -0.466350 -0.454052 -0.443905 -0.437992 -0.434859 -0.419664 -0.410657 -0.409487 -0.402958 -0.401780 -0.393311 -0.387417 -0.381448 -0.378390 -0.370299 -0.366826 -0.366415 -0.355915 -0.355488 -0.346729 -0.340996 -0.338975 -0.337948 -0.332154 -0.321661 -0.316481 -0.307068 -0.305937 -0.294510 -0.286661 -0.284740 -0.281214 -0.266273 -0.261185 -0.245571 -0.232790 -0.230029 -0.206758 -0.201695 -0.193566 -0.184458 -0.094384 -0.071690 -0.044167 -0.028766 -0.012651 0.012070 0.023104 0.045323 0.058595 0.071339 0.075693 0.085802 0.093670 0.098121 0.102474 0.107171 0.108857 0.114315 0.116973 0.121634 0.125512 0.127061 0.132496 0.134996 0.135880 0.138068 0.146219 0.149348 0.159117 0.161996 0.164461 0.169997 0.176722 0.179353 0.187639 0.196070 0.203534 0.204535 0.207878 0.213507 0.216870 0.222308 0.224230 0.225949 0.230486 0.237424 0.239572 0.248219 0.252188 0.255355 0.258030 0.268800 0.272844 0.278963 0.280683 0.295252 0.298191 0.299118 0.301285 0.304772 0.313587 0.317286 0.324936 0.329773 0.334163 0.338902 0.341676 0.346692 0.350896 0.353420 0.358813 0.363516 0.364870 0.365829 0.368017 0.374134 0.374760 0.380816 0.383348 0.385694 0.388596 0.391951 0.393802 0.397637 0.402676 0.404019 0.410093 0.411854 0.418894 0.421005 0.423319 0.429987 0.434881 0.441062 0.450576 0.463416 0.473029 0.479252 0.488254 0.493881 0.497591 0.504053 0.511157 0.520334 0.530202 0.539926 0.563362 0.567049 0.568745 0.572769 0.584336 0.598115 0.602646 0.619147 0.622126 0.628320 0.634745 0.642406 0.650838 0.658637 0.669971 0.673063 0.689103 0.704359 0.713326 0.732443 0.739816 0.757987 0.772823 0.798754 0.806083 0.826772 0.830943 0.838862 0.858548 0.868724 0.874236 0.895794 0.902266 0.921688 0.932665 0.939990 0.944781 0.950035 0.958599 0.971019 0.974571 0.981976 0.992799 0.995786 1.007436 1.012640 1.023464 1.032682 1.055057 1.065770 1.082692 1.095128 1.105484 1.116056 1.117542 1.136022 1.140129 1.155766 1.162765 1.172076 1.181160 1.189584 1.204815 1.215753 1.239818 1.247459 1.260444 1.267864 1.274426 1.289685 1.310196 1.321012 1.335517 1.339989 1.412894 1.431131 1.454457 1.482247 1.513145 1.592167 1.686812 1.726035 22.266204 22.433341 22.465243 22.479435 22.528401 22.570514 22.571039 22.586605 22.601142 22.624261 22.627650 22.641245 22.645143 22.665580 22.678049 22.691826 22.714949 22.753224 22.766009 22.778922 22.786576 22.804589 22.831232 31.521720 41.489278 41.530160 29.118740 29.118485 22.048774 15.960362 15.958728 15.956786 15.958837 15.953350 15.953487 15.952524 15.953474 15.953168 15.953061 15.952667 15.953160 15.953734 15.955208 15.955127 15.954581 15.954186 15.951943 15.954467 15.954955 15.955230 15.953591 15.955724 2.521496 2.414479 1.821969 1.497090 1.489976 1.509658 1.539426 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S 1.13237 0.85946 0.94801 0.90892 1.08491 1.22165 1.12555 0.35624 0.43103 0.36201 1.13235 0.85948 0.94457 0.91470 1.10719 1.09652 1.23222 0.32633 0.38421 0.45566 1.15935 0.83100 0.82006 0.80307 0.93776 1.12995 0.97300 0.17184 0.42386 0.19515 1.17445 0.81399 0.73611 0.46944 0.79465 0.85404 0.88153 0.02933 0.03037 -0.01315 1.17434 0.81371 0.74525 0.44567 0.89522 0.90859 0.78203 -0.12905 -0.00417 0.21537 1.17424 0.81409 0.71889 0.74493 0.89633 0.92504 0.83410 0.15011 0.21334 0.10821 1.17434 0.81373 0.74691 0.51582 0.91289 0.91124 0.78050 -0.22657 -0.10081 0.19617 1.17434 0.81371 0.74970 0.51366 0.91251 0.91713 0.77602 -0.18585 -0.07312 0.19660 1.17432 0.81369 0.74676 0.47728 0.90132 0.92594 0.78143 -0.23127 -0.11854 0.19555 1.17443 0.81413 0.74028 0.64371 0.75930 0.86750 0.95077 0.08154 0.15580 0.20044 1.17441 0.81418 0.74218 0.60797 0.93189 0.75772 0.89242 0.17158 0.07733 0.14577 1.17423 0.81424 0.72207 0.71009 0.91539 0.92430 0.87304 0.21447 0.23753 0.15249 1.17434 0.81374 0.75203 0.44409 0.91646 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0.24312 1.17440 0.81413 0.75375 0.54039 0.93268 0.91569 0.75890 0.11195 0.01332 0.23665 0.51784 0.22693 0.51781 0.26035 0.49923 0.20941 0.51347 0.30248 0.51796 0.24813 0.51695 0.30018 0.51552 0.26326 0.50988 0.28254 0.51062 0.28504 0.50582 0.23338 0.51891 0.24943 0.51915 0.24055 0.51496 0.22430 0.51592 0.25166 0.51686 0.23494 0.51970 0.25782 0.51550 0.24878 0.51642 0.24132 0.51593 0.25282 0.49044 0.17433 0.46530 0.16458 0.51597 0.25502 0.51590 0.25308 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 O O N C C C C C C C C C C C C C C C C C C C C C 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 -0.430145 -0.453233 -0.445048 0.229235 0.153020 -0.579286 0.275786 0.205288 0.333530 -0.387908 -0.315454 -0.737848 0.514193 0.107228 -0.818099 -0.454238 0.444401 -0.387554 -0.524371 -0.483569 -0.335960 -0.279573 -0.443262 -0.247634 -0.261281 -0.251872 0.255228 0.221839 0.291364 0.184059 0.233907 0.182865 0.221219 0.207582 0.204339 0.260804 0.231664 0.240306 0.260736 0.232419 0.248201 0.222481 0.235728 0.242259 0.231253 0.335236 0.370124 0.229018 0.231023 0.00000 1.26188080e+00 -7.82483913e-01 4.93277998e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.2074 -1.9889 1.2538 3.9768 -157.9331 -134.6068 -160.9174 6.8414 -1.7528 -6.6065 -6.7807 16.5457 -9.7650 6.8414 -1.7528 -6.6065 246.7765 43.6348 0.5144 37.3273 -19.8459 45.5698 3.6020 3.1843 33.9167 50.8037 -9846.2293 -4208.3816 -523.2215 -109.2188 -101.1064 -251.1182 -42.0956 -85.4789 33.3773 -2268.5118 -1886.2991 -968.8550 -227.4725 -157.3042 -57.2498 0 -1094.0030863 4.244E-9 6.308E-5 -5.0412793,12.3012874,-7.2600082,5.0863771,-1.3031919,-4.9117859 C01 [X(C23H23N1O2)] 1.2618808 -0.7824839 0.493278 @ 0.000010648 -0.000058470 -0.000025308 0.000303197 0.000055669 0.000079982 -0.000052829 0.000009237 0.000181841 -0.000144331 0.000151475 -0.000020161 0.000043546 -0.000017966 0.000077752 0.000106611 0.000036566 -0.000300439 -0.000030448 0.000138536 -0.000011451 0.000042619 0.000009274 0.000007734 -0.000023243 -0.000038227 -0.000006133 0.000068124 0.000010107 0.000004448 0.000167203 -0.000267217 -0.000096859 -0.000016066 -0.000053541 0.000040771 -0.000060208 -0.000039319 -0.000009589 -0.000036703 -0.000110091 -0.000016841 0.000005925 0.000004214 0.000000759 0.000030604 -0.000083627 -0.000007941 0.000038930 0.000122216 0.000020664 -0.000011162 0.000035889 -0.000015488 -0.000066528 -0.000020797 -0.000009856 -0.000047242 0.000016127 0.000003241 0.000005581 0.000020624 0.000002077 -0.000031228 -0.000043636 -0.000006781 -0.000017038 -0.000010289 -0.000008771 0.000061284 -0.000000120 0.000006619 -0.000000181 -0.000002169 -0.000003848 -0.000005582 0.000009354 -0.000001667 -0.000023841 -0.000078830 0.000004430 -0.000042318 0.000020989 0.000100149 -0.000042027 -0.000015036 -0.000019524 -0.000028301 0.000014769 -0.000021710 -0.000008421 0.000002947 0.000012027 -0.000031473 0.000018456 0.000039744 -0.000014593 -0.000017187 0.000014230 -0.000001088 0.000013347 -0.000025128 0.000018912 0.000019482 -0.000003662 0.000000996 -0.000000749 0.000014585 -0.000006493 0.000008870 0.000005195 -0.000015723 0.000023594 -0.000016077 0.000038392 0.000039754 0.000018406 0.000021902 0.000013569 -0.000002166 0.000009898 -0.000010159 -0.000005632 0.000001513 -0.000004076 -0.000004375 0.000019042 0.000003935 0.000006073 0.000000857 0.000007525 0.000000898 -0.000021348 -0.000013230 0.000005266 -0.000001059 0.000028045 -0.000019068 -0.000212056 0.000047729 0.000018595 -0.000003049 -0.000014526 -0.000003125 -0.000001206 0.000016962 -0.000003887 322.25159999999977 AuxInfo=1/0/N:12,26,24,25,22,23,20,21,18,19,16,15,6,10,11,17,13,14,8,7,9,5,4,3,1,2/E:(14,15)(25,26)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:49OONCC3CC3C3C3CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s3s5;s5;s5;s7;s1s4;s2s4;s4;s8;s9;s9s13;s7;s14;s8;s16s17;s13;s14;s18;s17;s20s22;s21;s23s25;s6;s6;s3;s10;s10;s11;s11;s12;s12;s12;s15;s16;s18;s19;s20;s21;s22;s23;s24;s1;s2;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000149306 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C23H23NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 322.25159999999977 0 1 AuxInfo=1/0/N:12,26,24,25,22,23,20,21,18,19,16,15,6,10,11,17,13,14,8,7,9,5,4,3,1,2/E:(14,15)(25,26)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:49OONCC3CC3C3C3CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s3s5;s5;s5;s7;s1s4;s2s4;s4;s8;s9;s9s13;s7;s14;s8;s16s17;s13;s14;s18;s17;s20s22;s21;s23s25;s6;s6;s3;s10;s10;s11;s11;s12;s12;s12;s15;s16;s18;s19;s20;s21;s22;s23;s24;s1;s2;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10052.inp" -scrdir="/scratch/" chk=000149306-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 000149306 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 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 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 0 0 2 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000505 0.000103 0.095014 0.024743 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.750458e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2200.5009541565 306 716 306 92 92 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 322.25159999999977 AuxInfo=1/0/N:12,26,24,25,22,23,20,21,18,19,16,15,6,10,11,17,13,14,8,7,9,5,4,3,1,2/E:(14,15)(25,26)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:49OONCC3CC3C3C3CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s3s5;s5;s5;s7;s1s4;s2s4;s4;s8;s9;s9s13;s7;s14;s8;s16s17;s13;s14;s18;s17;s20s22;s21;s23s25;s6;s6;s3;s10;s10;s11;s11;s12;s12;s12;s15;s16;s18;s19;s20;s21;s22;s23;s24;s1;s2;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.427749 0.000000 3.847066 2.665256 0.000000 2.525817 2.467104 1.497485 0.000000 5.912810 4.250951 2.477262 3.885217 0.000000 4.437275 3.368977 1.491946 2.585162 1.524830 0.000000 6.552743 5.504109 3.310059 4.707051 1.427364 2.551948 0.000000 6.891043 4.281692 3.345817 4.701816 1.434639 2.564462 2.482481 0.000000 8.001830 6.587886 4.608250 6.062845 2.506717 3.899881 1.459686 2.892887 0.000000 1.469511 3.826083 2.538993 1.555042 4.496099 3.063409 5.084895 5.561712 6.533254 0.000000 3.011970 1.461984 2.446773 1.565092 4.418910 3.130516 5.552731 4.850996 6.837027 2.567165 0.000000 3.072969 3.064514 2.442129 1.546565 4.890879 3.855150 5.532392 5.644985 6.774044 2.553157 2.546681 0.000000 8.271049 5.600521 4.622259 6.049072 2.487882 3.891418 2.857764 1.455077 2.474901 6.899452 6.271990 6.859416 0.000000 8.859823 7.899822 5.707599 7.097238 3.847866 5.089634 2.538597 4.367040 1.474388 7.401384 8.046866 7.688423 3.830795 0.000000 8.718086 6.591648 5.103327 6.591097 2.851146 4.375775 2.460985 2.485822 1.406840 7.275519 7.099949 7.320540 1.419135 2.518920 0.000000 6.064883 6.034707 3.485355 4.627899 2.514770 2.942102 1.454971 3.823604 2.498241 4.633704 5.766104 5.362086 4.311886 2.875682 3.776280 0.000000 8.455898 8.226549 5.766447 6.996678 4.333204 5.250493 2.905874 5.212177 2.515179 7.051461 8.142070 7.523269 4.989814 1.439218 3.813475 2.467037 0.000000 6.825969 3.523260 3.585884 4.655836 2.533108 2.995760 3.824712 1.442154 4.332873 5.676728 4.337128 5.628438 2.480031 5.807020 3.781816 5.045886 6.632974 0.000000 7.095729 7.359314 4.768273 5.843132 3.778639 4.319538 2.477290 4.959347 2.871389 5.727927 7.076827 6.410360 5.151682 2.491900 4.277555 1.378119 1.448107 6.277143 0.000000 9.347716 6.167864 5.723242 7.071100 3.802018 5.065463 4.296224 2.501269 3.784199 8.043830 7.054296 7.839090 1.438472 5.000657 2.482656 5.750213 6.274451 2.837899 6.556922 0.000000 10.273571 9.066377 7.015997 8.440942 5.053844 6.401536 3.863423 5.292229 2.548624 8.811978 9.334080 8.980436 4.411758 1.427050 2.992720 4.301257 2.453593 6.689459 3.780187 5.285924 0.000000 8.080073 4.374744 4.899845 5.905223 3.799315 4.389215 4.951706 2.470268 5.152202 7.001271 5.403674 6.768844 2.842278 6.593298 4.261281 6.276799 7.599755 1.393695 7.427866 2.444061 7.253473 0.000000 9.562658 9.599814 7.092412 8.255546 5.759854 6.634751 4.332591 6.612190 3.824892 8.210857 9.474213 8.683488 6.278270 2.483522 5.001193 3.762428 1.426866 8.041191 2.496893 7.483378 2.819588 8.965538 0.000000 9.272757 5.669997 5.843344 7.019181 4.308040 5.268663 5.150811 2.874129 4.936679 8.094128 6.701034 7.808306 2.462441 6.257686 3.755977 6.582757 7.451417 2.458857 7.556028 1.391640 6.649115 1.434251 8.724969 0.000000 11.179642 10.306825 8.119984 9.488656 6.300843 7.557525 5.007988 6.657786 3.833918 9.742546 10.493725 9.951513 5.815432 2.470029 4.396397 5.137566 2.831552 8.069241 4.279658 6.664504 1.404008 8.657012 2.437465 8.036836 0.000000 10.862836 10.553501 8.159648 9.412138 6.605755 7.664689 5.204911 7.234427 4.342883 9.480099 10.562886 9.823553 6.629914 2.868875 5.242730 4.926839 2.460384 8.674897 3.782948 7.657777 2.452316 9.436504 1.401398 8.987393 1.422191 0.000000 4.493697 2.965185 2.111265 2.811492 2.169113 1.103295 3.421934 2.690593 4.641011 3.324954 2.770308 4.226310 4.115758 5.928350 4.870928 3.961877 6.205999 2.614739 5.331636 5.074178 7.173169 3.941603 7.602022 5.013760 8.388838 8.583403 0.000000 4.180790 4.229844 2.181094 2.922236 2.164253 1.110024 2.703856 3.401101 4.125110 2.803473 3.656000 4.242160 4.595089 5.105820 4.847280 2.617742 5.016667 3.966052 3.916599 5.851808 6.479533 5.343320 6.325080 6.162043 7.517398 7.457223 1.763246 0.000000 4.329547 3.464159 1.027513 2.125804 2.626311 2.107885 3.047773 3.606363 4.262491 3.003699 3.337436 2.516488 4.667146 5.196892 4.907179 3.050044 5.160776 4.127649 4.188381 5.849484 6.495851 5.397793 6.423570 6.157485 7.518379 7.493253 2.980737 2.619019 0.000000 2.141282 4.633480 2.787808 2.191297 4.564989 3.329100 4.840134 5.796574 6.260128 1.113594 3.529375 2.790202 7.014104 6.937342 7.175973 4.110243 6.408130 6.162282 5.027664 8.265818 8.355020 7.527664 7.462789 8.491321 9.167898 8.777213 3.890829 2.895617 2.878563 0.000000 2.037085 4.047862 2.806613 2.197969 4.238108 2.761951 4.884093 5.291113 6.337451 1.103096 2.800151 3.513309 6.643125 7.247179 7.047681 4.503684 6.947219 5.397098 5.646236 7.778626 8.653877 6.725331 8.138011 7.820164 9.613909 9.390112 2.835671 2.281200 3.435227 1.801451 0.000000 3.125857 2.128324 2.853576 2.207029 4.353372 2.992933 5.539211 4.776570 6.841333 2.687172 1.111883 3.501142 6.229755 8.077249 7.088464 5.777260 8.187047 4.219310 7.115590 7.004245 9.370688 5.295795 9.535115 6.624758 10.546032 10.626156 2.342893 3.358873 3.848612 3.730372 2.467236 0.000000 2.852599 2.090177 3.401125 2.210207 5.508797 4.198411 6.603914 5.930914 7.900687 2.951190 1.102277 2.699847 7.340361 9.078957 8.178126 6.723039 9.111407 5.342372 7.994002 8.073715 10.376529 6.312197 10.411024 7.643789 11.511525 11.533150 3.840905 4.627441 4.180321 3.941516 3.338475 1.789694 0.000000 3.507904 4.008252 2.700117 2.206903 4.952596 4.083476 5.309769 5.861787 6.502943 2.845553 3.523275 1.107620 6.953791 7.237996 7.204037 4.933662 6.929886 6.099724 5.810235 8.038965 8.521945 7.286397 7.987301 8.189622 9.382064 9.147536 4.698731 4.336078 2.354557 2.627434 3.847734 4.374875 3.767330 0.000000 2.744437 3.569240 3.424368 2.203153 5.900133 4.741750 6.565753 6.647608 7.844267 2.797156 2.844112 1.105513 7.906624 8.740106 8.403489 6.310844 8.504938 6.518440 7.328109 8.854282 10.050066 7.624222 9.627122 8.739867 10.994457 10.807641 4.984833 5.022802 3.587358 3.130959 3.815426 3.775356 2.555695 1.794281 0.000000 4.046087 2.691257 2.687873 2.184119 4.969158 4.146640 5.708043 5.473498 6.814203 3.510331 2.727999 1.103754 6.613958 7.805987 7.180105 5.776614 7.813403 5.325290 6.847039 7.448330 9.011683 6.316905 9.006341 7.328970 10.043010 10.046319 4.441903 4.770075 2.741836 3.813886 4.354298 3.798676 2.891502 1.797618 1.776540 0.000000 9.806101 7.574101 6.166975 7.659638 3.945482 5.470131 3.465112 3.462423 2.176197 8.360456 8.154557 8.329023 2.154003 2.756806 1.094802 4.669917 4.184511 4.632856 4.942624 2.668188 2.664479 4.861724 5.153890 4.055679 4.013513 5.096625 5.938784 5.923222 5.923199 8.230804 8.137097 8.152483 9.226610 8.177737 9.421195 8.137113 0.000000 5.032320 5.575765 2.970459 3.853724 2.749156 2.560128 2.207636 4.176740 3.491587 3.634047 5.077589 4.650460 4.959887 3.969671 4.661726 1.094173 3.449481 5.186168 2.132316 6.380140 5.394738 6.517788 4.628349 7.039372 6.196445 5.882309 3.578241 1.991849 2.641596 3.060983 3.527410 5.078096 5.963452 4.248206 5.508299 5.228722 5.628064 0.000000 5.952832 2.601292 3.104515 3.898511 2.797741 2.657411 4.213932 2.207816 5.008967 4.927385 3.349992 4.958211 3.481943 6.463714 4.683683 5.219086 7.111945 1.094137 6.543678 3.931259 7.478499 2.142627 8.537883 3.439436 8.825362 9.303382 2.005117 3.635250 3.858427 5.560191 4.652751 3.185521 4.326891 5.574941 5.746128 4.710446 5.610990 5.127146 0.000000 7.046466 7.922531 5.268578 6.133799 4.663663 4.942592 3.471646 5.933875 3.968054 5.790749 7.474625 6.612510 6.222679 3.474001 5.374257 2.150469 2.190870 7.192445 1.096736 7.637347 4.642280 8.399755 2.704368 8.602751 4.893769 4.101926 5.961298 4.376896 4.660949 4.943089 5.763915 7.524916 8.306942 5.910930 7.429411 7.176971 6.023229 2.456726 7.353003 0.000000 10.361997 7.227930 6.685208 8.074149 4.671377 6.030355 4.916419 3.486731 4.102901 9.026831 8.124277 8.785542 2.186245 5.083935 2.698180 6.341074 6.462277 3.934411 6.968595 1.096554 5.064839 3.445376 7.537147 2.165358 6.371664 7.508390 6.110366 6.755978 6.714445 9.179239 8.767811 8.088774 9.144732 8.912170 9.823550 8.378514 2.416453 7.088543 5.027769 8.064635 0.000000 10.768009 9.123252 7.318223 8.791433 5.216258 6.672201 4.239888 5.152343 2.792276 9.298643 9.540470 9.355651 4.033904 2.191107 2.681615 4.972093 3.454112 6.461025 4.676117 4.648489 1.094008 6.823656 3.913204 6.038800 2.151239 3.432244 7.332769 6.888962 6.874310 8.948020 9.115321 9.567050 10.600891 8.990745 10.447096 9.278686 1.987369 6.056534 7.357457 5.614456 4.248982 0.000000 8.275708 4.329060 5.418335 6.209040 4.686295 5.022347 5.930249 3.459649 6.224293 7.345214 5.444688 7.045513 3.937532 7.674253 5.356434 7.195743 8.646419 2.156661 8.400467 3.431169 8.348347 1.095363 10.025325 2.192789 9.751807 10.523628 4.402435 5.984808 6.023285 7.995377 7.076353 5.318472 6.227657 7.694493 7.793714 6.533697 5.937498 7.331383 2.455783 9.337893 4.345614 7.907558 0.000000 9.486065 10.003515 7.404253 8.427049 6.347856 7.022536 4.944991 7.347143 4.691984 8.215870 9.737456 8.799235 7.166608 3.468845 5.956097 4.081040 2.178390 8.747448 2.706479 8.431850 3.916095 9.761815 1.096574 9.627289 3.437105 2.172034 8.021576 6.584485 6.709882 7.368217 8.180566 9.805923 10.614772 8.028221 9.668608 9.227155 6.194903 4.753622 9.142221 2.449717 8.551884 5.009770 10.797042 0.000000 10.239118 6.452125 6.869024 7.991553 5.403331 6.334797 6.220103 3.969318 5.908792 9.106434 7.566165 8.735880 3.458666 7.162974 4.644442 7.659944 8.415752 3.443465 8.597955 2.164333 7.411362 2.194539 9.644497 1.095316 8.769417 9.808126 6.018509 7.234053 7.192646 9.541639 8.832791 7.490161 8.453014 9.155613 9.637178 8.186985 4.756639 8.133457 4.329390 9.656080 2.504589 6.692675 2.518695 10.581880 0.000000 0.990135 4.703441 4.153044 2.771822 6.403951 4.998424 6.975173 7.385609 8.396254 2.022581 3.405459 2.778990 8.731288 9.198481 9.139227 6.432026 8.746580 7.344033 7.389023 9.810936 10.600803 8.581279 9.802311 9.753219 11.465179 11.106895 5.165570 4.824932 4.470809 2.385941 2.870616 3.787236 3.080158 3.114098 2.193574 3.772977 10.211840 5.414023 6.493055 7.283162 10.808594 11.119209 8.775832 9.683625 10.713451 0.000000 4.657159 1.010670 1.966352 2.312591 3.416668 2.737776 4.616934 3.484475 5.653759 3.766841 1.956556 2.911910 4.766500 6.951362 5.680231 5.211615 7.311595 2.957455 6.512923 5.437471 8.101420 3.945057 8.682821 5.113794 9.336592 9.602449 2.585326 3.713995 2.661273 4.385246 4.004945 2.581599 2.809610 3.650694 3.690680 2.503881 6.662351 4.862390 2.233924 7.133059 6.472702 8.165498 4.136375 9.124502 5.978713 4.916631 0.000000 12.245826 11.198510 9.102521 10.497910 7.215954 8.533626 5.983269 7.431644 4.713945 10.802159 11.460359 10.942201 6.444756 3.457265 5.045124 6.208458 3.927065 8.805526 5.375171 7.114967 2.167399 9.264952 3.429825 8.505541 1.095518 2.185109 9.325509 8.539210 8.507324 10.245666 10.667457 11.514308 12.487220 10.382138 11.997584 10.979180 4.454076 7.276063 9.628434 5.972202 6.663534 2.467403 10.353968 4.343630 9.137415 12.529838 10.221486 0.000000 11.727661 11.595744 9.162758 10.372785 7.681554 8.698965 6.271876 8.329518 5.438122 10.378052 11.569828 10.733077 7.710861 3.964094 6.315063 5.896323 3.454782 9.770018 4.667527 8.705479 3.442936 10.524781 2.172673 10.048070 2.187956 1.095241 9.631639 8.443061 8.465683 9.618475 10.306084 11.641559 12.519965 10.002340 11.690692 10.982112 6.107164 6.796639 10.392543 4.799954 8.504032 4.330185 11.613204 2.510426 10.845521 11.942301 10.646286 2.517996 0.000000 C23H23NO2 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 0 322.25159999999977 AuxInfo=1/0/N:12,26,24,25,22,23,20,21,18,19,16,15,6,10,11,17,13,14,8,7,9,5,4,3,1,2/E:(14,15)(25,26)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:49OONCC3CC3C3C3CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s3s5;s5;s5;s7;s1s4;s2s4;s4;s8;s9;s9s13;s7;s14;s8;s16s17;s13;s14;s18;s17;s20s22;s21;s23s25;s6;s6;s3;s10;s10;s11;s11;s12;s12;s12;s15;s16;s18;s19;s20;s21;s22;s23;s24;s1;s2;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2786494 0.1305661 0.0927819 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= 104811 LenC2= 17265 LenP2D= 53438. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 1.20D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 292 293 293 293 293 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1093.63597261550 -1093.76942865396 -0.133456038461 -1093.96648834614 -0.197059692173 -1093.98533976961 -0.018851423473 -1093.99818874361 -0.012848974003 -1094.00269401161 -0.004505267995 -1094.00284806179 -0.000154050182 -1094.00287732480 -0.000029263014 -1094.00288018859 -0.000002863787 -1094.00305971389 -0.000179525297 -1094.00309018564 -0.000030471753 -1094.00308929215 0.000000893493 -1094.00309034162 -0.000001049478 -1094.00309036096 -0.000000019333 -1094.00309036228 -0.000000001322 -1094.00309036264 -0.000000000363 -1094.00309036261 0.000000000032 -1094.00309036265 -0.000000000036 -1094.00309036 18 1.088413799598e+03 -6.946072116985e+03 2.563154272868e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 303736 IEndB= 303736 NGot= 939524096 MDV= 939330943 LenX= 939330943 LenY= 939236866 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= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523296 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= 720000000 NMat= 150 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= 150 NMatS0= 150 NMatT0= 0 NMatD0= 150 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 1.97D-14 1.00D-09 XBig12= 1.15D+03 1.86D+01. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 1.97D-14 1.00D-09 XBig12= 2.36D+02 2.87D+00. 147 vectors produced by pass 2 Test12= 1.97D-14 1.00D-09 XBig12= 1.17D+00 6.99D-02. 147 vectors produced by pass 3 Test12= 1.97D-14 1.00D-09 XBig12= 4.66D-04 1.21D-03. 97 vectors produced by pass 4 Test12= 1.97D-14 1.00D-09 XBig12= 8.34D-08 2.25D-05. 11 vectors produced by pass 5 Test12= 1.97D-14 1.00D-09 XBig12= 1.17D-11 3.08D-07. 2 vectors produced by pass 6 Test12= 1.97D-14 1.00D-09 XBig12= 5.45D-15 5.09D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 698 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 295.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 395.351 -61.802 356.549 20.498 5.794 135.949 767.321 -150.003 760.247 67.684 26.558 229.281 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9217.400S 2017-07-30T20:46:11.000+02:00 -18.76866 -18.73418 -14.00676 -9.95207 -9.95141 -9.93735 -9.93133 -9.92691 -9.92602 -9.92581 -9.92388 -9.92285 -9.92244 -9.92116 -9.91491 -9.91436 -9.91382 -9.91317 -9.91262 -9.91240 -9.91045 -9.90975 -9.90932 -9.90820 -9.90492 -9.90009 -0.93565 -0.90988 -0.84005 -0.81093 -0.79053 -0.76107 -0.73251 -0.73086 -0.70123 -0.69464 -0.68168 -0.65997 -0.65096 -0.63594 -0.61277 -0.60457 -0.58531 -0.57530 -0.55732 -0.54174 -0.52348 -0.52220 -0.50129 -0.47895 -0.47187 -0.46635 -0.45405 -0.44390 -0.43799 -0.43486 -0.41966 -0.41066 -0.40949 -0.40296 -0.40178 -0.39331 -0.38742 -0.38145 -0.37839 -0.37030 -0.36683 -0.36641 -0.35591 -0.35549 -0.34673 -0.34100 -0.33898 -0.33795 -0.33215 -0.32167 -0.31648 -0.30707 -0.30594 -0.29451 -0.28667 -0.28474 -0.28121 -0.26627 -0.26119 -0.24557 -0.23279 -0.23003 -0.20676 -0.20170 -0.19357 -0.18446 -0.09438 -0.07169 -0.04417 -0.02877 -0.01265 0.01207 0.02310 0.04533 0.05860 0.07134 0.07569 0.08580 0.09368 0.09812 0.10247 0.10717 0.10886 0.11432 0.11697 0.12163 0.12551 0.12706 0.13250 0.13499 0.13587 0.13807 0.14622 0.14935 0.15911 0.16199 0.16446 0.16999 0.17672 0.17935 0.18764 0.19607 0.20353 0.20453 0.20787 0.21350 0.21687 0.22230 0.22423 0.22595 0.23048 0.23742 0.23957 0.24822 0.25220 0.25534 0.25802 0.26879 0.27282 0.27895 0.28069 0.29524 0.29818 0.29911 0.30127 0.30477 0.31358 0.31729 0.32493 0.32977 0.33417 0.33891 0.34167 0.34668 0.35089 0.35341 0.35881 0.36352 0.36487 0.36582 0.36801 0.37414 0.37476 0.38081 0.38334 0.38569 0.38861 0.39195 0.39379 0.39765 0.40267 0.40399 0.41007 0.41185 0.41890 0.42100 0.42333 0.42999 0.43489 0.44107 0.45057 0.46342 0.47303 0.47927 0.48826 0.49388 0.49760 0.50409 0.51116 0.52034 0.53020 0.53992 0.56336 0.56705 0.56875 0.57277 0.58434 0.59812 0.60266 0.61916 0.62213 0.62833 0.63474 0.64241 0.65084 0.65864 0.66998 0.67306 0.68911 0.70436 0.71334 0.73244 0.73982 0.75799 0.77282 0.79876 0.80608 0.82677 0.83095 0.83885 0.85857 0.86872 0.87424 0.89578 0.90227 0.92169 0.93265 0.93998 0.94477 0.95003 0.95860 0.97102 0.97457 0.98196 0.99280 0.99578 1.00742 1.01264 1.02345 1.03268 1.05505 1.06577 1.08269 1.09513 1.10549 1.11605 1.11753 1.13602 1.14012 1.15577 1.16276 1.17207 1.18115 1.18956 1.20476 1.21573 1.23981 1.24746 1.26045 1.26788 1.27441 1.28969 1.31019 1.32099 1.33551 1.33999 1.41289 1.43113 1.45446 1.48225 1.51314 1.59216 1.68681 1.72603 22.26620 22.43334 22.46524 22.47943 22.52840 22.57051 22.57104 22.58660 22.60114 22.62426 22.62765 22.64125 22.64514 22.66558 22.67805 22.69182 22.71495 22.75322 22.76601 22.77892 22.78657 22.80459 22.83123 31.52173 41.48926 41.53016 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 O O N C C C C C C C C C C C C C C C C C C C C C 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 -0.430153 -0.453252 -0.445059 0.229397 0.153033 -0.579283 0.275956 0.205212 0.333366 -0.388055 -0.315310 -0.737996 0.514132 0.107070 -0.818018 -0.454167 0.444630 -0.387672 -0.524391 -0.483547 -0.335998 -0.279499 -0.443283 -0.247622 -0.261281 -0.251844 0.255201 0.221823 0.291355 0.184078 0.233932 0.182823 0.221165 0.207597 0.204359 0.260828 0.231656 0.240311 0.260764 0.232428 0.248201 0.222498 0.235706 0.242263 0.231258 0.335252 0.370107 0.229017 0.231017 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 25 26 O O N C C C C C C C C C C C C C C C C C C C C C C C -0.094901 -0.083145 -0.153704 0.229397 0.153033 -0.102259 0.275956 0.205212 0.333366 0.029955 0.088677 -0.065213 0.514132 0.107070 -0.586362 -0.213856 0.444630 -0.126908 -0.291962 -0.235347 -0.113500 -0.043793 -0.201020 -0.016365 -0.032264 -0.020827 0.00000 1.19325305e+00 -8.97861918e-01 4.66521810e-01 3.95351120e+02 -6.18016602e+01 3.56548897e+02 2.04975064e+01 5.79407440e+00 1.35948762e+02 -3.8555 -3.5045 -0.0006 -0.0002 0.0005 3.9823 17.9618 32.2407 40.3642 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.3636 32.1723 40.3480 66.3035 68.1228 73.4936 96.5038 118.9163 132.8077 139.0282 163.1292 176.4791 203.7409 217.5430 234.9937 280.5897 286.2902 297.0941 317.3038 319.3390 341.0583 345.8908 356.6958 379.6745 413.6231 428.8845 447.4952 451.2413 468.7587 516.0372 518.4519 522.5773 539.8981 559.3894 567.7122 576.6749 587.4284 626.3102 639.2215 647.3048 673.0268 707.4672 715.2148 752.7041 758.0880 763.6750 773.5335 783.7709 795.5702 810.6857 844.9407 859.3003 869.1127 884.5275 886.7546 888.2013 914.2750 928.0029 936.8737 944.6970 955.1307 961.2194 971.1287 977.2956 983.4354 991.6948 993.6654 1000.6726 1016.5953 1038.3232 1044.1313 1050.7142 1071.2653 1105.0353 1105.8629 1139.6356 1153.5049 1168.4756 1178.4542 1180.8378 1187.2336 1201.4605 1215.3619 1227.4355 1237.4021 1249.0929 1254.7877 1264.1784 1280.6577 1287.5984 1318.4584 1322.0900 1336.5523 1352.4959 1373.3566 1384.7672 1386.4968 1395.1947 1397.3490 1406.0044 1420.2121 1435.0902 1441.6825 1442.4898 1456.9698 1462.1503 1467.2632 1484.8007 1485.6135 1492.0884 1506.0961 1536.2687 1548.0809 1568.4379 1591.8823 1617.1483 1623.4013 1631.9889 2933.3241 2942.3440 2948.4531 2972.5194 3046.0861 3063.0054 3070.0576 3073.8356 3088.7074 3120.8051 3121.6267 3123.0992 3133.2282 3136.1266 3141.3017 3150.3909 3152.6816 3153.3963 3165.3999 3166.5293 3227.3662 3469.7497 3567.2683 5.3495 5.0050 4.9099 3.9012 4.4503 4.2710 3.7964 5.3460 3.8290 3.1782 4.2687 4.2996 1.6432 4.3152 1.8323 3.5903 4.1655 3.2936 1.8134 3.9280 1.8688 2.8410 2.8083 2.9905 3.1557 3.0772 4.7041 2.9218 3.3255 5.4803 3.5462 3.2878 4.1045 2.6125 3.7626 2.7254 5.6501 2.6074 3.0917 5.7470 4.9037 2.8186 1.1455 4.8251 1.3989 1.3911 2.8548 3.9842 2.6452 1.6661 2.1706 3.9175 1.5147 1.9624 3.6621 1.8670 2.1996 2.5417 2.0898 1.5728 1.3765 2.1196 1.4447 1.3964 4.5265 1.3614 1.4233 3.5718 2.3852 2.6903 2.0973 2.8257 3.3811 1.8746 1.7299 1.3883 1.5404 1.2846 1.2531 1.2749 1.2751 1.7050 1.9971 1.6109 1.8083 1.6707 1.6638 1.6584 2.0625 1.2994 1.2920 2.2103 1.6947 2.6703 1.2069 1.2814 2.9305 1.2199 4.6769 2.6417 2.3228 3.4113 1.4128 2.7555 2.6348 1.0836 1.0802 1.1277 2.2722 1.0772 3.3783 1.1382 6.1713 7.1990 5.6000 6.1278 6.4140 6.4677 1.0688 1.0702 1.0715 1.0378 1.0876 1.0981 1.0936 1.0933 1.0980 1.0873 1.0868 1.0863 1.0887 1.0883 1.0912 1.0944 1.0929 1.0951 1.1003 1.0993 1.0640 1.0757 1.0660 0.0010 0.0031 0.0047 0.0101 0.0122 0.0136 0.0208 0.0445 0.0398 0.0362 0.0669 0.0789 0.0402 0.1203 0.0596 0.1665 0.2012 0.1713 0.1076 0.2360 0.1281 0.2003 0.2105 0.2540 0.3181 0.3335 0.5550 0.3505 0.4305 0.8598 0.5616 0.5290 0.7049 0.4816 0.7145 0.5340 1.1487 0.6026 0.7443 1.4188 1.3087 0.8312 0.3452 1.6107 0.4737 0.4780 1.0064 1.4420 0.9864 0.6452 0.9130 1.7043 0.6741 0.9046 1.6966 0.8678 1.0833 1.2897 1.0807 0.8270 0.7399 1.1539 0.8028 0.7858 2.5793 0.7888 0.8280 2.1073 1.4523 1.7089 1.3472 1.8380 2.2861 1.3487 1.2465 1.0623 1.2076 1.0334 1.0253 1.0474 1.0589 1.4501 1.7380 1.4299 1.6314 1.5358 1.5434 1.5615 1.9930 1.2693 1.3232 2.2763 1.7837 2.8779 1.3412 1.4477 3.3192 1.3991 5.3804 3.0768 2.7604 4.1393 1.7301 3.3781 3.2954 1.3649 1.3701 1.4648 2.9546 1.4129 4.5150 1.5828 8.7139 10.4341 8.3610 9.4418 9.9593 10.1493 5.4184 5.4591 5.4881 5.4025 5.9458 6.0702 6.0728 6.0864 6.1720 6.2390 6.2398 6.2429 6.2970 6.3066 6.3439 6.3996 6.3999 6.4161 6.4953 6.4945 6.5299 7.6299 7.9924 1.7873 0.6975 0.1365 3.9772 3.2660 2.0661 1.7605 3.4572 0.5443 4.4512 0.9270 2.0611 0.4514 0.6604 11.0683 2.2888 2.0603 6.2051 55.8655 12.7901 50.8441 19.9903 3.0572 0.2877 8.0250 1.0383 1.8421 14.2007 13.7892 0.2565 0.6953 22.9148 5.0972 16.3012 2.7661 12.4289 11.2324 26.1771 12.4926 4.0706 5.6155 0.5780 161.9014 1.1598 36.9858 45.7380 3.9614 0.3173 2.7601 1.2809 65.9311 6.5046 2.6508 21.9281 1.3292 1.5188 1.8274 9.1478 16.6270 18.5732 2.1047 3.2689 2.4806 3.9663 58.4070 0.7526 11.1549 85.9792 7.5167 4.2810 3.2498 18.9761 37.3939 10.6097 9.7281 69.7530 7.3770 0.5000 11.5947 15.0509 3.8008 5.0288 7.6216 0.8851 5.8139 30.0890 3.4701 9.1970 5.0007 36.6048 11.5403 1.3495 3.2195 1.1637 8.2192 33.0006 2.8889 26.1533 3.8555 0.8862 5.0549 1.6608 19.9674 11.7775 3.3318 5.3467 2.7959 22.9853 7.8141 7.0808 23.4381 21.5774 3.6073 0.8200 1.7092 1.3002 0.4685 0.4537 49.4143 45.3034 81.0985 25.1163 14.4372 14.1947 20.2882 80.8942 13.7004 0.0562 1.4028 6.8939 7.3176 8.1707 6.0981 11.5558 12.8116 52.7016 40.6950 33.3882 117.0355 1.3977 8.6444 8 8 7 6 6 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 -0.15 0.18 -0.11 0.13 -0.02 0.28 0.04 -0.09 -0.02 0.00 -0.02 -0.01 0.00 -0.03 -0.02 0.01 -0.05 -0.02 0.01 -0.01 -0.01 -0.01 -0.03 -0.04 0.00 0.00 -0.01 -0.11 0.09 -0.13 0.03 0.07 0.17 0.06 -0.15 -0.04 -0.02 -0.01 -0.05 0.01 0.01 0.02 -0.01 0.00 -0.04 0.03 -0.01 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