Gaussian 09 GINC-KIMIK2072 CBGUSER 000146569 EM64L-G09RevD.01 20-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 322.2548999999998 0 1 AuxInfo=1/0/N:24,25,16,14,26,23,20,18,22,15,17,19,9,7,21,11,10,12,5,8,6,13,4,3,2,1/E:(1,2)/CRV:6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.2/rA:51ONNN2C3C3C3C3C3C3C3C3C3CC3CCC3CC3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s5;s5;s7;s6;s5;s8s9;s2s10;s3s4s8;s7;s10;s9;s3;s11;s17;s12;s1s15;s4s18;s20s21;s19;s19;s1;s2;s14;s14;s14;s15;s17;s17;s16;s16;s16;s19;s18;s3;s20;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31461.inp" -scrdir="/scratch/" chk=000146569.chk nprocshared=4 mem=3GB #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 000146569 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 16 14 14 14 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 1 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 1 1 2 2 2 3 3 3 4 4 5 5 5 6 7 7 8 8 9 9 10 10 11 12 14 14 14 15 15 16 16 16 17 17 17 18 18 19 19 19 20 20 21 22 23 24 24 24 25 25 25 26 26 26 21 26 6 12 27 13 17 39 13 22 6 7 10 9 8 14 11 13 11 16 12 15 18 20 28 29 30 21 31 34 35 36 19 32 33 22 38 24 25 37 23 40 23 41 42 43 44 45 46 47 48 49 50 51 1.3627 1.4261 1.3751 1.3748 1.0101 1.4129 1.4289 1.0132 1.3519 1.3489 1.3929 1.4106 1.4312 1.4005 1.4084 1.4993 1.4089 1.3962 1.4056 1.4972 1.3949 1.4106 1.3993 1.3994 1.0927 1.0933 1.0803 1.3995 1.081 1.0953 1.0954 1.0932 1.5351 1.0973 1.0969 1.3864 1.0849 1.5296 1.5297 1.0963 1.3974 1.085 1.3929 1.0852 1.0853 1.0952 1.0956 1.0944 1.0952 1.0951 1.0949 1.0951 1.0953 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 21 6 6 12 13 13 17 13 6 6 7 2 2 5 5 5 8 7 7 11 6 6 11 5 5 12 8 8 9 2 2 10 3 3 4 7 7 7 28 28 29 10 10 21 9 9 9 34 34 35 3 3 3 19 19 32 11 11 22 17 17 17 24 24 25 12 12 23 1 1 15 4 4 18 20 20 21 19 19 19 43 43 44 19 19 19 46 46 47 1 1 1 49 49 50 1 2 2 2 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 26 12 27 27 17 39 39 22 7 10 10 5 9 9 8 14 14 11 13 13 11 16 16 12 15 15 9 18 18 10 20 20 4 8 8 28 29 30 29 30 30 21 31 31 34 35 36 35 36 36 19 32 33 32 33 33 22 38 38 24 25 37 25 37 37 23 40 40 15 23 23 18 41 41 21 42 42 43 44 45 44 45 45 46 47 48 47 48 48 49 50 51 50 51 51 117.0119 110.8352 125.2294 123.9354 122.8031 113.9556 114.3113 116.3197 118.5557 107.4148 134.0295 107.2218 129.9202 122.858 119.7334 117.6769 122.5898 120.508 122.0544 117.4376 118.2962 120.1498 121.554 107.3508 134.0914 118.5578 120.0488 118.8381 121.113 107.1774 130.0586 122.764 113.7849 121.605 124.6102 112.7989 111.9578 112.7416 113.3052 97.5719 107.5603 119.3537 124.6835 115.9035 110.4004 110.3967 113.0859 109.3251 106.7364 106.7329 111.9781 110.8249 108.2938 110.6401 109.031 105.8416 118.6518 122.9814 118.3668 112.0881 112.0824 109.3583 110.5851 106.4282 105.9473 117.6161 121.3764 121.0075 119.5766 119.6971 120.7263 124.1426 115.1475 120.7098 120.9821 115.3903 123.6276 111.1384 110.7104 111.7125 107.8144 108.2838 107.0008 111.0526 110.9803 110.7054 108.0831 108.0766 107.8153 107.1273 111.6158 111.6204 106.8678 106.8694 112.3625 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 26 26 21 21 21 12 12 27 27 6 6 27 27 17 17 39 39 13 13 13 39 39 39 22 22 13 13 7 7 10 10 6 6 10 10 6 6 7 7 2 2 5 5 5 5 14 14 5 5 5 8 8 8 7 7 13 13 7 7 11 11 6 6 16 16 6 6 6 11 11 11 5 5 15 15 5 5 12 12 8 8 9 9 2 2 10 10 10 10 31 31 3 3 3 32 32 32 33 33 33 11 11 38 38 17 17 17 25 25 25 37 37 37 17 17 17 24 24 24 37 37 37 12 12 40 40 1 1 15 15 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 21 21 26 26 26 6 6 6 6 12 12 12 12 13 13 13 13 17 17 17 17 17 17 13 13 22 22 6 6 6 6 7 7 7 7 10 10 10 10 9 9 9 9 8 8 8 8 14 14 14 14 14 14 11 11 11 11 13 13 13 13 11 11 11 11 16 16 16 16 16 16 12 12 12 12 15 15 15 15 18 18 18 18 20 20 20 20 21 21 21 21 19 19 19 19 19 19 19 19 19 22 22 22 22 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 23 23 23 23 23 23 23 23 15 23 49 50 51 5 9 5 9 10 20 10 20 4 8 4 8 19 32 33 19 32 33 3 8 18 41 2 9 2 9 8 14 8 14 12 15 12 15 11 16 11 16 11 13 11 13 28 29 30 28 29 30 9 18 9 18 3 4 3 4 8 18 8 18 34 35 36 34 35 36 2 20 2 20 21 31 21 31 22 38 22 38 23 40 23 40 1 23 1 23 24 25 37 24 25 37 24 25 37 4 41 4 41 43 44 45 43 44 45 43 44 45 46 47 48 46 47 48 46 47 48 21 42 21 42 20 42 20 42 179.9972 -0.0113 -179.9912 63.3481 -63.3262 0.0228 -179.9776 -179.9849 0.0147 -0.0001 179.9907 -179.9925 -0.0017 -20.0181 160.0038 125.3008 -54.6773 81.8062 -42.2632 -157.9437 -63.4022 172.5284 56.848 -179.9956 -0.0184 0.0138 -179.9951 179.9659 -0.0337 -0.0357 179.9646 0.0155 -179.9672 -179.9823 0.0349 0.0359 -179.9565 -179.9661 0.0415 -179.9703 0.0372 0.0293 -179.9632 0.0057 -179.9829 179.9876 -0.001 131.9417 -98.8463 22.6016 -48.0405 81.1714 -157.3807 -0.0101 179.9966 179.979 -0.0142 -0.0164 -179.992 179.9946 0.019 -0.0067 179.9863 179.9857 -0.0213 119.519 -119.4851 0.0135 -60.4733 60.5226 -179.9788 -0.022 179.9863 179.9718 -0.0199 179.9982 2.9167 0.0065 -177.075 0.0104 -179.9976 -179.9828 0.0093 -179.9746 0.0115 0.015 -179.9989 -179.9975 0.0111 -2.6652 177.3433 58.7907 -176.1709 -58.9895 -177.0366 -51.9983 65.1831 -61.0288 64.0096 -178.809 -0.0104 179.9989 179.9971 0.0065 56.9718 176.7634 -64.0927 -68.8879 50.9036 170.0475 176.4842 -63.7243 55.4197 -62.5745 177.1727 57.487 63.2885 -56.9644 -176.6501 178.2188 57.9659 -61.7198 0.0033 179.9952 -179.9828 0.009 179.9924 0.0012 -0.0162 179.9926 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 289 306 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 51 51 51 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= 21321 NPrTT= 108501 LenC2= 17466 LenP2D= 53614. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 9.00D-05 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 289 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00113 0.00303 0.00371 0.00374 0.00407 0.00873 0.01065 0.01347 0.01490 0.01595 0.01636 0.01837 0.01946 0.01971 0.02013 0.02024 0.02045 0.02047 0.02052 0.02069 0.02085 0.02095 0.02108 0.02126 0.02142 0.02147 0.02160 0.02171 0.02180 0.02197 0.02259 0.02380 0.02663 0.03610 0.03820 0.04151 0.04726 0.05007 0.05442 0.05489 0.05525 0.05537 0.05556 0.06961 0.07035 0.07152 0.07456 0.09917 0.09959 0.10686 0.13104 0.15333 0.15765 0.15839 0.15978 0.15991 0.15995 0.15996 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16006 0.16013 0.16029 0.16046 0.16068 0.16093 0.16154 0.16255 0.16627 0.17375 0.21852 0.22427 0.22452 0.23443 0.23642 0.23899 0.24376 0.24634 0.24705 0.24816 0.24824 0.24972 0.25005 0.25340 0.25931 0.28009 0.29270 0.29511 0.29747 0.31514 0.32718 0.32817 0.33557 0.34002 0.34129 0.34156 0.34171 0.34195 0.34203 0.34209 0.34220 0.34223 0.34235 0.34250 0.34276 0.34310 0.34409 0.34471 0.34693 0.35293 0.35385 0.35402 0.35440 0.35689 0.35970 0.36331 0.38723 0.39010 0.40350 0.41179 0.41500 0.42237 0.42666 0.43617 0.43766 0.44095 0.44590 0.44964 0.45194 0.45514 0.45682 0.45948 0.45954 0.46509 0.46990 0.47431 0.48345 0.49344 0.53548 0.53783 0.55733 0.82613 RFO step: Lambda=-3.55881473D-08. 1 2 3 0.00104055 0.00000204 0.00000000 0.00000195 0.00000005 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 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 2.66870 2.76154 2.65223 2.65720 1.92006 2.62621 2.78092 1.92105 2.56531 2.59506 2.73892 2.66873 2.77712 2.64463 2.72531 2.88038 2.76528 2.78208 2.71188 2.86759 2.72344 2.67072 2.72038 2.65364 2.08097 2.09916 2.08311 2.67488 2.06301 2.09061 2.09158 2.08588 2.93843 2.08458 2.09616 2.62885 2.06407 2.92023 2.92050 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2.11575 2.06410 2.10231 1.89421 2.25621 2.13269 2.01386 2.11690 2.15171 1.95391 1.97548 1.90804 1.89292 1.87006 1.85814 2.08382 2.14557 2.05367 1.94695 1.94576 1.96124 1.86873 1.86842 1.86758 1.99896 1.87801 1.88156 1.89887 1.90711 1.89702 2.08757 2.10432 2.09095 1.95092 1.90688 1.86186 1.94168 1.90261 1.89747 2.06878 2.11902 2.09539 2.00113 2.16459 2.11746 2.15668 2.01120 2.11450 2.09476 2.07890 2.10949 1.93647 1.93529 1.94644 1.87784 1.89034 1.87478 1.93700 1.93730 1.94148 1.87824 1.88450 1.88283 1.83583 1.94635 1.94684 1.91190 1.91185 1.90962 -3.13812 0.00612 3.13627 1.06526 -1.07571 0.00841 3.09365 -3.13630 -0.05107 -0.00472 3.12308 3.13999 -0.01540 -0.01054 -3.11282 2.89855 -0.20372 1.43702 -0.67641 -2.71961 -1.47330 2.69645 0.65326 -2.98894 0.11245 0.07607 -3.10832 3.11949 0.03063 -0.00867 -3.09753 0.08628 -2.95828 -3.07288 0.16574 0.00576 -3.09707 -3.12001 0.06033 3.13064 -0.01866 -0.07493 3.05895 -0.15422 2.97096 2.88434 -0.27366 2.63409 -1.50316 0.56475 -0.40427 1.74167 -2.47360 0.11225 -2.98104 -3.01436 0.17553 -0.26179 2.92230 2.86405 -0.23504 0.00333 3.09558 -3.13061 -0.03837 2.14813 -2.04685 0.04968 -1.00152 1.08668 -3.09997 -0.00081 -3.12978 3.10945 -0.01952 3.11927 -0.00503 0.01992 -3.10437 -0.01203 3.10120 -3.10571 0.00752 -3.12146 0.01658 0.00468 -3.14047 3.13774 -0.00642 -0.02025 3.11878 1.04832 -3.07809 -1.02988 -3.13296 -0.97619 1.07203 -1.06423 1.09254 3.14076 -0.12531 3.06152 3.04443 -0.05193 1.06224 -3.13520 -1.04675 -1.07476 1.01098 3.09943 3.11615 -1.08130 1.00716 -1.07945 3.11582 1.01914 1.08278 -1.00514 -3.10181 -3.10508 1.09019 -1.00649 0.00942 -3.14012 -3.12866 0.00498 3.13007 -0.00343 -0.00871 3.14097 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000042 0.000007 0.009274 0.001041 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.623713e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 1 1 2 2 2 3 3 3 4 4 5 5 5 6 7 7 8 8 9 9 10 10 11 12 14 14 14 15 15 16 16 16 17 17 17 18 18 19 19 19 20 20 21 22 23 24 24 24 25 25 25 26 26 26 21 26 6 12 27 13 17 39 13 22 6 7 10 9 8 14 11 13 11 16 12 15 18 20 28 29 30 21 31 34 35 36 19 32 33 22 38 24 25 37 23 40 23 41 42 43 44 45 46 47 48 49 50 51 1.4122 1.4613 1.4035 1.4061 1.0161 1.3897 1.4716 1.0166 1.3575 1.3732 1.4494 1.4122 1.4696 1.3995 1.4422 1.5242 1.4633 1.4722 1.4351 1.5175 1.4412 1.4133 1.4396 1.4042 1.1012 1.1108 1.1023 1.4155 1.0917 1.1063 1.1068 1.1038 1.5549 1.1031 1.1092 1.3911 1.0923 1.5453 1.5455 1.1071 1.4148 1.0953 1.4211 1.0961 1.0936 1.1086 1.1056 1.1061 1.1082 1.1055 1.106 1.1002 1.1083 1.1083 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 21 6 6 12 13 13 17 13 6 6 7 2 2 5 5 5 8 7 7 11 6 6 11 5 5 12 8 8 9 2 2 10 3 3 4 7 7 7 28 28 29 10 10 21 9 9 9 34 34 35 3 3 3 19 19 32 11 11 22 17 17 17 24 24 25 12 12 23 1 1 15 4 4 18 20 20 21 19 19 19 43 43 44 19 19 19 46 46 47 1 1 1 49 49 50 1 2 2 2 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 26 12 27 27 17 39 39 22 7 10 10 5 9 9 8 14 14 11 13 13 11 16 16 12 15 15 9 18 18 10 20 20 4 8 8 28 29 30 29 30 30 21 31 31 34 35 36 35 36 36 19 32 33 32 33 33 22 38 38 24 25 37 25 37 37 23 40 40 15 23 23 18 41 41 21 42 42 43 44 45 44 45 45 46 47 48 47 48 48 49 50 51 50 51 51 117.4061 109.8486 125.2037 124.9473 122.686 118.2747 117.7202 118.3502 120.4266 106.6501 132.9176 108.2545 128.4652 123.1994 117.8656 118.0818 123.7995 119.9895 124.5062 115.4983 116.7034 122.0373 121.2579 106.7143 134.7278 118.5251 121.2244 118.2638 120.4536 108.5301 129.2709 122.1944 115.3872 121.2868 123.2853 111.9513 113.1824 109.3219 108.4548 107.1518 106.4646 119.3942 122.9339 117.6648 111.5582 111.478 112.3718 107.0696 107.0651 106.9913 114.5384 107.5967 107.8028 108.7991 109.2714 108.6892 119.6101 120.5682 119.8022 111.7806 109.2555 106.6784 111.2477 109.0131 108.7167 118.5322 121.4094 120.0581 114.6568 124.0214 121.3216 123.5674 115.2332 121.1535 120.0208 119.1144 120.8632 110.9484 110.8839 111.5253 107.5931 108.3105 107.4144 110.9819 111.0007 111.2395 107.615 107.9723 107.8774 105.1879 111.5194 111.5476 109.5424 109.5398 109.4093 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 26 26 21 21 21 12 12 27 27 6 6 27 27 17 17 39 39 13 13 13 39 39 39 22 22 13 13 7 7 10 10 6 6 10 10 6 6 7 7 2 2 5 5 5 5 14 14 5 5 5 8 8 8 7 7 13 13 7 7 11 11 6 6 16 16 6 6 6 11 11 11 5 5 15 15 5 5 12 12 8 8 9 9 2 2 10 10 10 10 31 31 3 3 3 32 32 32 33 33 33 11 11 38 38 17 17 17 25 25 25 37 37 37 17 17 17 24 24 24 37 37 37 12 12 40 40 1 1 15 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 21 26 26 26 6 6 6 6 12 12 12 12 13 13 13 13 17 17 17 17 17 17 13 13 22 22 6 6 6 6 7 7 7 7 10 10 10 10 9 9 9 9 8 8 8 8 14 14 14 14 14 14 11 11 11 11 13 13 13 13 11 11 11 11 16 16 16 16 16 16 12 12 12 12 15 15 15 15 18 18 18 18 20 20 20 20 21 21 21 21 19 19 19 19 19 19 19 19 19 22 22 22 22 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 23 23 23 23 23 23 23 15 23 49 50 51 5 9 5 9 10 20 10 20 4 8 4 8 19 32 33 19 32 33 3 8 18 41 2 9 2 9 8 14 8 14 12 15 12 15 11 16 11 16 11 13 11 13 28 29 30 28 29 30 9 18 9 18 3 4 3 4 8 18 8 18 34 35 36 34 35 36 2 20 2 20 21 31 21 31 22 38 22 38 23 40 23 40 1 23 1 23 24 25 37 24 25 37 24 25 37 4 41 4 41 43 44 45 43 44 45 43 44 45 46 47 48 46 47 48 46 47 48 21 42 21 42 20 42 20 -179.796 0.3534 179.6946 61.0339 -61.6329 0.4786 177.2485 -179.7374 -2.9674 -0.2702 178.9511 179.9451 -0.8336 -0.5587 -178.3115 166.0165 -11.7363 82.2822 -38.8107 -155.8702 -84.3631 154.5439 37.4844 -171.2486 6.4541 4.3462 -178.0957 178.7525 1.7747 -0.4914 -177.4692 4.9397 -169.5033 -176.0494 9.5076 0.3249 -177.4716 -178.7849 3.4185 179.3495 -1.0887 -4.3169 175.2449 -8.8408 170.2287 165.2579 -15.6725 150.9462 -86.106 32.3752 -23.1407 99.8071 -141.7117 6.4306 -170.8067 -172.7199 10.0428 -15.0005 167.4282 164.1067 -13.4646 0.2054 177.3826 -179.3601 -2.1828 122.8206 -117.5349 2.5671 -57.6373 62.0071 -177.8909 -0.0429 -179.3305 178.1756 -1.1121 178.7324 -0.2749 1.1344 -177.8729 -0.6754 177.7121 -177.9349 0.4526 -178.861 0.938 0.2666 -179.9344 179.7805 -0.3645 -1.1602 178.6948 60.0764 -176.3526 -58.9984 -179.4948 -55.9238 61.4304 -60.9658 62.6052 179.9594 -7.1796 175.4017 174.4204 -2.9984 60.8446 -179.6524 -59.9939 -61.5947 57.9084 177.5668 178.5279 -61.969 57.6894 -61.84 178.5306 58.399 62.0456 -57.5838 -177.7154 -177.9014 62.4692 -57.6624 0.5374 -179.9158 -179.2644 0.2824 179.3436 -0.1952 -0.4975 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 322.2548999999998 AuxInfo=1/0/N:24,25,16,14,26,23,20,18,22,15,17,19,9,7,21,11,10,12,5,8,6,13,4,3,2,1/E:(1,2)/CRV:6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.2/rA:51ONNN2C3C3C3C3C3C3C3C3C3CC3CCC3CC3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s5;s5;s7;s6;s5;s8s9;s2s10;s3s4s8;s7;s10;s9;s3;s11;s17;s12;s1s15;s4s18;s20s21;s19;s19;s1;s2;s14;s14;s14;s15;s17;s17;s16;s16;s16;s19;s18;s3;s20;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3423525 0.1087708 0.0843000 -9.95198 -9.94498 -9.93309 -9.93308 -9.91154 -9.90858 -9.90581 -9.90456 -9.90404 -9.90290 -9.90118 -9.89969 -9.89795 -9.89645 -9.89513 -9.89210 -9.88067 -9.87604 -9.87516 -9.86909 -9.86396 -0.98645 -0.91648 -0.88154 -0.82061 -0.78695 -0.77644 -0.73563 -0.71937 -0.70532 -0.69096 -0.68363 -0.66569 -0.65931 -0.63411 -0.61525 -0.60636 -0.59697 -0.58598 -0.56497 -0.55976 -0.53466 -0.52135 -0.49733 -0.49017 -0.48884 -0.46892 -0.45905 -0.45352 -0.43436 -0.42537 -0.42272 -0.41249 -0.40979 -0.40427 -0.39875 -0.39088 -0.38101 -0.37895 -0.37756 -0.37387 -0.37231 -0.36674 -0.35902 -0.35206 -0.35014 -0.34523 -0.33934 -0.33144 -0.32767 -0.32553 -0.32114 -0.31610 -0.30652 -0.29421 -0.28997 -0.28549 -0.27636 -0.27149 -0.26396 -0.26315 -0.25418 -0.24160 -0.20529 -0.19755 -0.18919 -0.16887 -0.15146 -0.06858 -0.03948 -0.01246 0.00215 0.01901 0.04845 0.05772 0.06401 0.07734 0.09392 0.09613 0.10193 0.10453 0.11063 0.12087 0.12483 0.12799 0.13058 0.13664 0.13876 0.14354 0.15004 0.15117 0.15461 0.15792 0.16193 0.16385 0.16877 0.17125 0.17409 0.18031 0.18137 0.18553 0.18786 0.18990 0.19366 0.20005 0.20438 0.20682 0.21233 0.21320 0.22021 0.22475 0.22867 0.23358 0.24055 0.24261 0.24598 0.25185 0.25740 0.26293 0.26958 0.27412 0.28037 0.28508 0.28671 0.29222 0.29819 0.30029 0.30340 0.30767 0.30917 0.31333 0.31985 0.32399 0.32698 0.32986 0.34086 0.34715 0.34958 0.35320 0.35993 0.36255 0.36339 0.36709 0.37136 0.37585 0.37904 0.38181 0.38880 0.39460 0.39923 0.40337 0.40613 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-0.07459 0.12894 -0.10988 -0.00014 -0.17669 0.15929 -0.09675 0.05218 -0.29784 -0.14587 0.04179 0.00414 0.00366 0.02182 -0.18781 0.07985 0.04653 0.01549 0.16796 0.00592 -0.00074 -0.00021 0.01360 0.01853 -0.00121 -0.00025 -0.00015 0.00071 0.00005 -0.00017 0.00000 -0.00019 -0.00033 -0.00043 -0.00005 0.00544 0.00181 -0.00043 -0.00131 0.00047 0.00008 0.00081 0.00080 -0.00021 0.00812 -0.00078 0.00004 0.00003 -0.00001 0.00014 -0.00042 0.00409 -0.00009 0.00001 0.00006 0.00004 0.00001 0.00031 -0.00011 0.00009 0.00009 0.00000 -0.00077 0.00017 0.00042 0.00005 0.00007 -0.00003 0.00003 -0.00001 0.00003 -0.00276 -0.00075 -0.00023 0.00036 -0.00015 0.00011 -0.00007 0.00031 -0.00107 0.00203 -0.00273 0.00067 0.00192 0.00808 0.00259 0.00089 0.00089 -0.00106 0.00353 -0.00941 -0.01997 -0.01276 0.00746 -0.01936 0.01841 0.03395 0.02120 -0.00698 -0.00985 0.00581 0.10400 -0.00204 -0.01123 -0.02126 -0.00317 0.00700 0.01213 -0.00616 -0.02400 0.02114 0.01851 0.00376 0.00552 -0.01270 0.03198 0.01006 -0.01844 -0.01300 -0.09188 0.00982 -0.00449 0.00926 -0.04509 -0.00018 -0.02277 0.04431 0.02639 -0.10334 -0.04066 -0.07048 0.04812 0.01594 0.05529 -0.06526 -0.00149 0.07927 -0.04567 -0.00698 -0.05643 0.03918 0.09258 -0.06841 -0.08141 0.08303 0.02516 0.01026 -1.18718 -0.40264 0.25008 0.15100 -0.06203 -0.13225 -0.09727 -0.00833 0.06901 0.11539 0.02651 -0.10325 0.29044 0.25997 0.02751 0.30402 0.13238 -0.15804 -0.15053 -0.10898 0.10450 -0.15131 -1.71554 -0.25267 0.17609 0.18829 0.05647 0.36389 -0.23890 -0.09081 0.07876 -0.19973 -0.00676 -0.27156 -0.47591 -0.21414 -0.11829 -0.08983 -0.02340 -0.00527 -0.03673 -0.04455 -0.05839 0.01820 0.01746 0.00376 -0.01857 0.11431 -0.09190 0.08232 -0.01983 -0.03204 -0.01143 -0.02710 -0.03101 -0.00736 -0.22393 -0.02603 -0.02142 -0.11108 0.08885 0.10897 0.02467 0.22100 0.01941 -0.19696 -0.18552 0.06454 -0.07092 -0.13460 0.00952 -0.01153 -0.04921 0.11463 -0.15568 0.14897 -0.08152 0.04864 -0.03226 -0.02475 0.21510 0.22223 -0.03411 0.02074 -0.00114 -0.13937 -0.00142 0.28916 0.04375 0.02889 0.08933 -0.03148 0.11099 0.05659 -0.03646 0.09707 -0.03182 0.11512 -0.00853 -0.12192 -0.20854 -0.03878 0.01016 0.03630 0.05366 0.17993 -0.06035 -0.03850 0.13879 -0.18572 0.01119 0.09310 0.03953 0.08265 -0.05941 -0.19524 0.09654 0.37038 0.59608 0.49934 -0.04439 -0.37109 0.07252 0.19397 0.08885 -0.04710 -1.26421 0.54817 -0.01025 0.17748 0.24565 0.36965 0.10907 0.08230 0.15066 0.07467 -0.16677 -0.04224 0.15889 -0.23732 -0.09946 0.36283 -0.35350 -0.73112 0.67517 -1.88649 0.23619 0.16268 0.08400 0.21214 -0.01390 -0.50030 0.08293 -0.02794 -0.13432 -0.08025 0.09979 -0.05664 0.06234 -0.10768 -0.00136 0.00974 0.00278 -0.04597 0.01823 0.13114 0.06160 -0.12695 -0.05539 0.18104 0.02053 0.07971 0.10282 -0.17883 0.04234 0.01102 0.04956 -0.14583 -0.01713 0.07771 -0.00171 0.43087 -0.00333 0.02493 0.00068 -0.10718 -0.14566 0.01061 0.01539 -0.01219 -0.02601 0.00322 0.01116 -0.00241 -0.00650 0.00121 -0.00243 0.01101 -0.02472 -0.01355 0.00937 0.00063 0.00038 -0.00009 -0.00131 -0.00134 0.00243 0.05194 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 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 50 H 1S 2S 51 H 1S 2S 1 -4.2972 1.0946 0.7364 4.4952 -134.9341 -137.0952 -158.8576 -5.4939 0.0946 0.8941 8.6948 6.5338 -15.2286 -5.4939 0.0946 0.8941 -299.3162 88.8904 -6.7820 -40.7842 -15.9385 9.1267 -3.6176 5.6567 1.3447 -2.2793 -11112.7515 -3828.6645 -372.8713 519.1781 10.6385 108.4949 29.2406 -17.6860 7.3603 -2474.0579 -2188.6518 -754.9986 3.6605 -19.4909 29.1462 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 322.2548999999998 AuxInfo=1/0/N:24,25,16,14,26,23,20,18,22,15,17,19,9,7,21,11,10,12,5,8,6,13,4,3,2,1/E:(1,2)/CRV:6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.2/rA:51ONNN2C3C3C3C3C3C3C3C3C3CC3CCC3CC3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s5;s5;s7;s6;s5;s8s9;s2s10;s3s4s8;s7;s10;s9;s3;s11;s17;s12;s1s15;s4s18;s20s21;s19;s19;s1;s2;s14;s14;s14;s15;s17;s17;s16;s16;s16;s19;s18;s3;s20;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3245562 0.1055687 0.0833719 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= 299 299 299 299 299 MxSgAt= 51 MxSgA2= 51. 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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= 21321 NPrTT= 108501 LenC2= 17356 LenP2D= 53011. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 1.24D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 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= 300 300 300 300 300 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1090.88173350544 -1091.05412028858 -0.172386783131 -1091.30429661130 -0.250176322726 -1091.31290639841 -0.008609787109 -1091.34132378185 -0.028417383434 -1091.34441431556 -0.003090533713 -1091.34465133753 -0.000237021972 -1091.34468784775 -0.000036510225 -1091.34469288822 -0.000005040465 -1091.34496063369 -0.000267745473 -1091.34498560123 -0.000024967541 -1091.34497941680 0.000006184434 -1091.34498631993 -0.000006903132 -1091.34498656364 -0.000000243711 -1091.34498656492 -0.000000001274 -1091.34498656508 -0.000000000167 -1091.34498656514 -0.000000000060 -1091.34498656519 -0.000000000045 -1091.34498657 18 1.087937872363e+03 -7.041593590470e+03 2.611353143895e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 310672 IEndB= 310672 NGot= 402653184 MDV= 402455563 LenX= 402455563 LenY= 402359022 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. -1.69064821e+00 4.30664748e-01 2.89726181e-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 51 8 7 7 7 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 1 1 0.011946611 -0.035456440 -0.002513832 -0.010290944 0.038325490 0.003062972 -0.014553456 0.016685187 0.004059595 0.003488587 -0.007681168 -0.006667639 0.034705161 -0.030971329 -0.003686041 0.015988802 0.030428146 0.001891709 -0.024778195 -0.016860551 -0.002232115 -0.019311763 -0.013665434 0.003576431 -0.024179416 0.007303924 0.000955127 -0.002167422 -0.044353741 -0.003033819 -0.016739055 0.018153324 0.002753353 -0.023109035 0.008261500 0.000775095 0.048448513 -0.032771961 -0.001118918 -0.012257121 -0.008154718 -0.018748861 0.000443069 -0.006319215 0.002486039 0.000142126 0.002081001 0.000169397 0.021184005 -0.000978025 0.002083747 0.023217394 0.013629389 0.000493811 0.016285388 0.000863369 0.006377320 0.007321005 0.005778195 0.000233235 0.002303598 0.015134896 0.000446195 0.004830766 0.018809731 -0.002890991 -0.015462931 0.026710450 0.001839894 -0.001083210 -0.002656236 0.000320745 -0.001432983 -0.001838329 -0.003314285 -0.011792424 -0.015901180 -0.000570129 -0.001156245 0.005855802 0.000375338 0.014856569 0.001092736 0.005468209 0.004674924 -0.007605069 0.004399615 -0.019527938 0.001216998 0.005844904 0.005236471 -0.004007622 -0.001104114 0.000659073 0.006416425 -0.000602554 -0.002057190 -0.009750761 -0.002102996 0.004552248 0.005891316 0.003791163 0.004224158 0.006344835 -0.003255234 -0.006566715 0.001443397 0.000294717 -0.004531879 0.008228074 -0.003059459 -0.002648801 0.004665124 0.000980492 -0.005975702 -0.006242764 -0.002049473 -0.004500910 0.005066583 0.000581458 0.006431193 0.005293618 0.000220443 -0.004107597 -0.004939909 -0.000191546 -0.001993925 -0.008937340 -0.001393607 0.004368255 -0.000462478 0.004199655 -0.006244266 0.002776913 0.004609250 0.000698478 -0.008388056 -0.003171305 0.004869742 -0.000438236 0.004446967 0.002820911 0.003706939 -0.005892172 0.002864154 -0.005918393 -0.000518337 -0.005172672 0.007347634 -0.003333665 -0.004919406 0.006787957 0.004714216 0.048448513 0.012001837 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1091.39466291614 -1091.39467044131 -0.000007525166 -1091.39467041351 0.000000027796 -1091.39467045400 -0.000000040490 -1091.39467045533 -0.000000001328 -1091.39467045603 -0.000000000695 -1091.39467045611 -0.000000000082 -1091.39467045617 -0.000000000059 -1091.39467046 8 1.085873612672e+03 -6.959280977323e+03 2.571417599680e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 310672 IEndB= 310672 NGot= 402653184 MDV= 402455563 LenX= 402455563 LenY= 402359022 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. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 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 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 V V V -18.785156 -14.036059 -14.007967 -13.967333 -9.965384 -9.956966 -9.947770 -9.941343 -9.941053 -9.920294 -9.915745 -9.913168 -9.912885 -9.911611 -9.911061 -9.909832 -9.908344 -9.906819 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0.899080 0.917982 0.923366 0.936689 0.956358 0.958298 0.967393 0.970927 0.977020 0.990443 1.001680 1.006502 1.022696 1.031256 1.045695 1.049549 1.052884 1.060133 1.064769 1.076409 1.080487 1.094261 1.098342 1.117322 1.121837 1.131562 1.134208 1.138916 1.150459 1.152425 1.170147 1.184983 1.198949 1.203792 1.215611 1.228822 1.238047 1.252464 1.262356 1.282058 1.294533 1.305605 1.318813 1.331217 1.373270 1.388928 1.404664 1.453364 1.463791 1.508263 1.524465 1.608497 1.801045 22.294216 22.452373 22.501036 22.514777 22.517973 22.560083 22.586827 22.593303 22.619237 22.625440 22.632323 22.641756 22.645088 22.674842 22.684770 22.698701 22.723269 22.737379 22.757769 22.798887 22.818871 22.864954 31.521628 31.532597 31.605976 41.567949 29.116634 22.044781 22.045312 22.045541 15.955296 15.956523 15.958371 15.952735 15.953527 15.954884 15.958566 15.952654 15.955336 15.954066 15.953492 15.954799 15.953705 15.954936 15.951920 15.953264 15.955827 15.955050 15.959463 15.953224 15.957265 15.957174 2.532654 1.797957 1.826377 1.854386 1.562001 1.608477 1.519154 1.448180 1.613760 1.692794 1.672031 1.521748 1.571529 1.671156 1.485985 1.371875 1.555564 1.500651 1.522597 1.672409 1.617710 1.459184 1.354704 1.349920 1.595444 1.403305 1.674568 1.362645 1.345930 1.436356 1.334835 1.143452 1.267864 1.182134 1.021726 1.064914 1.200593 1.325794 0.999016 1.354709 1.130324 1.310270 1.322291 1.448463 1.328653 1.135198 1.192705 1.207708 1.143722 1.199946 1.144816 1.495555 1.559950 1.255230 1.566321 1.280863 1.261366 2.059571 1.174600 1.339594 1.452046 1.209271 1.456973 1.403308 1.865950 1.667469 1.564208 1.463943 1.610430 1.554534 1.738420 1.641797 1.473832 1.704429 1.382172 1.666035 1.305738 1.165132 1.192190 1.228711 1.318787 1.376748 1.226642 1.209994 1.253676 1.191559 1.277298 1.286249 1.213248 1.384465 1.230598 1.097206 1.282393 1.364634 0.995040 1.390608 1.484525 1.188499 1.258733 1.057334 1.464136 1.521294 1.310967 1.352862 1.238321 1.515891 1.201134 1.188435 1.623364 1.566274 1.437729 1.497510 1.531778 1.211047 1.453469 1.395709 1.396652 1.494342 1.609159 1.777553 1.729094 1.378802 1.898774 1.721369 1.382621 1.331824 1.554673 1.699169 1.620021 1.341501 2.210158 1.600053 1.554503 1.518580 1.581043 1.552294 1.318611 1.646456 1.637704 1.988029 1.470073 1.822436 1.681063 1.659968 2.218362 1.708249 1.823750 2.039135 1.878068 1.649352 2.000488 2.067654 1.917072 1.852648 2.039441 1.965520 1.996576 2.041159 2.116612 2.058651 2.154627 2.119266 2.353377 1.733398 2.162148 2.096622 2.011525 2.106070 2.226177 2.233228 1.915023 2.150378 2.178383 1.898494 1.790680 2.520270 2.478526 2.213493 2.053969 2.191722 2.290227 2.557702 2.983464 1.960728 2.916035 2.832206 2.134524 2.360729 2.240538 2.235707 2.384297 2.764388 2.521251 2.374330 2.413792 2.318705 2.563027 2.570661 2.584423 2.690682 2.450410 2.945763 2.429418 2.830211 2.834321 2.660016 2.595136 2.647274 2.850629 2.777267 2.819412 3.104800 2.864066 2.914853 2.756849 2.893748 2.881552 2.674320 2.655362 2.512640 2.705258 2.649152 2.667547 2.779481 2.612214 2.630791 2.729355 2.771406 2.708305 2.764655 2.820803 2.618653 2.814739 2.739621 2.663924 2.750424 2.708647 2.777213 2.790062 2.909480 2.896215 3.069266 2.819343 2.784825 2.957235 2.990747 3.053046 3.153054 2.876054 2.958406 2.927984 2.990366 2.973633 2.971698 3.882260 3.584291 4.025793 5.381343 57.411276 57.408916 57.412988 57.396620 57.397584 57.409149 57.414085 57.412596 57.405612 57.397873 57.394258 57.394546 57.397684 57.405192 57.380842 57.398599 57.400841 57.395826 57.391622 57.395095 57.396804 57.388152 80.070413 80.071742 80.071918 105.841148 1.085873612672D+03 PT11089.800S 2017-07-20T21:31:53.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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|50 H 1S|2S|51 H 1S|2S 1.13220 0.85948 0.93758 0.88142 1.03307 1.12512 1.31922 0.16868 0.31088 0.47285 1.15901 0.83116 0.82050 0.71812 0.98095 0.99869 1.18695 0.11806 0.15366 0.46416 1.15910 0.83109 0.82121 0.71630 1.07989 0.96362 1.08568 0.24712 0.09821 0.33210 1.15966 0.83034 0.88141 0.73040 1.10171 0.98270 0.87837 0.19628 -0.05412 0.30529 1.17417 0.81366 0.74663 0.42610 0.93290 0.91481 0.83258 -0.09137 0.02992 0.23485 1.17425 0.81367 0.76092 0.29985 0.85792 0.95503 0.81877 0.03505 0.21399 0.20606 1.17431 0.81371 0.74950 0.41956 0.92656 0.91029 0.76540 -0.09592 -0.06276 0.18175 1.17414 0.81363 0.74735 0.40913 0.92754 0.93551 0.83335 -0.00147 -0.11324 0.21617 1.17420 0.81382 0.73992 0.39202 0.91591 0.89580 0.82978 -0.16227 -0.07085 0.22067 1.17421 0.81370 0.74893 0.41419 0.91690 0.93103 0.81985 -0.11598 -0.12085 0.21934 1.17424 0.81371 0.75522 0.40616 0.94395 0.93231 0.78546 -0.18418 -0.24694 0.19898 1.17423 0.81381 0.76018 0.28371 0.94993 0.85176 0.83663 -0.08444 0.01288 0.20056 1.17433 0.81373 0.76622 0.34397 0.93207 0.85201 0.79219 0.16694 0.01469 0.22312 1.17408 0.81416 0.71974 0.74147 0.97019 0.88115 0.92421 0.29512 0.16910 0.25038 1.17425 0.81395 0.74248 0.56105 0.91267 0.94327 0.80092 0.10799 0.16526 0.24840 1.17413 0.81425 0.72234 0.72274 0.93073 0.89220 0.93448 0.26910 0.16409 0.23354 1.17427 0.81419 0.73489 0.62446 0.82261 0.92621 0.91142 0.08195 0.19867 0.15707 1.17423 0.81399 0.74252 0.54245 0.92341 0.94457 0.80561 -0.04147 0.19124 0.27883 1.17429 0.81414 0.72810 0.51155 0.85447 0.92505 0.85488 0.00356 0.13226 0.02958 1.17427 0.81408 0.74059 0.54575 0.91492 0.93614 0.80280 0.06918 0.16544 0.25652 1.17434 0.81390 0.77121 0.28429 0.94638 0.79821 0.83636 -0.11855 -0.00876 0.19881 1.17436 0.81408 0.76431 0.49781 0.96814 0.88408 0.76037 0.19802 0.14423 0.23032 1.17426 0.81405 0.74533 0.54412 0.94162 0.91579 0.80645 0.14149 0.01670 0.28583 1.17423 0.81430 0.72601 0.68537 0.91744 0.90420 0.89956 0.24088 0.19484 0.17550 1.17423 0.81428 0.72583 0.68551 0.88893 0.91481 0.91716 0.16173 0.21968 0.22028 1.17428 0.81430 0.74851 0.67738 0.71232 0.98355 0.97159 0.05686 0.24375 0.18258 0.49864 0.20475 0.50807 0.19603 0.51594 0.25965 0.52667 0.21034 0.51933 0.23797 0.51534 0.24489 0.52013 0.27381 0.51218 0.24498 0.51212 0.24445 0.52112 0.26636 0.51650 0.21037 0.52087 0.23221 0.50584 0.18918 0.52047 0.24592 0.52442 0.23861 0.51994 0.22839 0.51557 0.28193 0.51459 0.26036 0.51812 0.27285 0.51556 0.28601 0.51540 0.27141 0.51560 0.26290 0.51674 0.23419 0.51702 0.26257 0.51705 0.26293 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 O N N N 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 H H -0.240508 -0.431265 -0.334319 -0.012032 -0.014237 -0.135518 0.217590 0.057887 0.250998 0.198682 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198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 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0.24301 0.51463 0.28628 0.50775 0.24906 0.50725 0.24908 0.51629 0.27785 0.51390 0.23834 0.51773 0.24377 0.50031 0.17310 0.51527 0.25498 0.51856 0.25442 0.51581 0.24371 0.51010 0.29331 0.51089 0.26910 0.51162 0.26959 0.51006 0.29174 0.51074 0.27514 0.51081 0.26759 0.51324 0.24416 0.51193 0.27085 0.51193 0.27115 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 O N N N 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 H H -0.272878 -0.473471 -0.373988 -0.059636 0.024178 -0.036685 0.163209 0.028283 0.182003 0.171489 0.397054 0.207342 -0.023135 -0.905154 -0.478206 -0.839173 -0.394615 -0.375557 -0.031996 -0.389378 0.292091 -0.393497 -0.353635 -0.715493 -0.706240 -0.538741 0.297719 0.270249 0.219107 0.257047 0.256680 0.247066 0.199089 0.243192 0.243676 0.205863 0.247758 0.238493 0.326587 0.229756 0.227017 0.240483 0.196587 0.220006 0.218791 0.198201 0.214119 0.221593 0.242605 0.217222 0.216926 0.00000 -1.52339250e+00 1.47621198e-01 5.56818711e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.8721 0.3752 1.4153 4.1397 -134.8098 -135.1126 -160.5996 -6.3539 -2.2206 4.4829 8.6975 8.3948 -17.0923 -6.3539 -2.2206 4.4829 -279.6159 83.9021 14.7159 -37.8339 -32.4505 41.6552 -11.8273 8.8919 12.6763 -4.2702 -11217.0257 -3782.3265 -603.9744 430.3338 7.4522 44.8109 82.5143 129.4145 45.1730 -2454.2307 -2257.7636 -792.5110 25.9217 -26.5126 -7.5312 0 -1091.3946705 6.402E-9 1.072E-5 6.4663876,6.2413006,-12.7076882,-4.7239752,-1.6509601,3.3329286 C01 [X(C22H25N3O1)] -1.5233925 0.1476212 0.5568187 @ 0.000013512 -0.000000914 -0.000004435 0.000001006 0.000000974 0.000019292 0.000013934 0.000001134 0.000081571 0.000004206 -0.000010120 0.000007303 0.000014457 -0.000034578 -0.000007460 0.000017046 0.000007999 -0.000012585 -0.000024148 -0.000006325 -0.000009153 -0.000000602 0.000013785 0.000002642 -0.000008648 0.000005302 0.000007155 -0.000008962 0.000000664 -0.000003475 0.000003334 0.000000143 0.000011473 -0.000001335 0.000005170 -0.000006942 0.000004067 0.000000355 -0.000040527 0.000009569 0.000003608 -0.000010656 -0.000015325 0.000004469 0.000009075 -0.000003183 0.000002165 -0.000006010 -0.000025377 0.000015883 -0.000016144 0.000005619 -0.000008501 -0.000003064 -0.000007089 -0.000006526 -0.000021622 0.000007827 0.000002057 0.000000615 -0.000001568 0.000002318 0.000003005 -0.000000354 -0.000005001 -0.000009135 -0.000001534 0.000003661 -0.000002402 0.000001165 0.000000650 0.000002480 0.000007056 -0.000005014 0.000001036 -0.000016777 0.000001382 0.000007158 -0.000001248 0.000004069 -0.000015431 -0.000005917 -0.000000329 0.000008472 0.000000896 0.000006387 0.000002392 0.000002477 -0.000002814 0.000005802 0.000002807 0.000001271 0.000001800 0.000005984 0.000003741 0.000009775 0.000004553 -0.000016915 -0.000016122 0.000003229 0.000000020 -0.000008010 -0.000000737 -0.000000143 -0.000007249 0.000005861 -0.000001122 0.000012292 -0.000003808 0.000002051 0.000002042 0.000001337 0.000000128 -0.000006924 0.000006787 0.000000845 -0.000005001 -0.000000213 0.000001902 0.000000347 0.000001145 -0.000000364 -0.000003399 -0.000000511 0.000000734 0.000003626 -0.000000310 -0.000001678 0.000002765 -0.000001328 -0.000003801 0.000001348 -0.000006921 0.000005058 -0.000004855 0.000000361 -0.000001754 0.000005030 -0.000000226 -0.000001384 0.000002593 -0.000004290 -0.000000901 0.000000678 0.000001121 0.000002499 0.000003201 0.000000458 0.000002925 0.000003028 0.000000595 0.000004837 0.000002603 322.2548999999998 AuxInfo=1/0/N:24,25,16,14,26,23,20,18,22,15,17,19,9,7,21,11,10,12,5,8,6,13,4,3,2,1/E:(1,2)/CRV:6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.2/rA:51ONNN2C3C3C3C3C3C3C3C3C3CC3CCC3CC3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s5;s5;s7;s6;s5;s8s9;s2s10;s3s4s8;s7;s10;s9;s3;s11;s17;s12;s1s15;s4s18;s20s21;s19;s19;s1;s2;s14;s14;s14;s15;s17;s17;s16;s16;s16;s19;s18;s3;s20;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000146569 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C22H25N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 322.2548999999998 0 1 AuxInfo=1/0/N:24,25,16,14,26,23,20,18,22,15,17,19,9,7,21,11,10,12,5,8,6,13,4,3,2,1/E:(1,2)/CRV:6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.2/rA:51ONNN2C3C3C3C3C3C3C3C3C3CC3CCC3CC3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s5;s5;s7;s6;s5;s8s9;s2s10;s3s4s8;s7;s10;s9;s3;s11;s17;s12;s1s15;s4s18;s20s21;s19;s19;s1;s2;s14;s14;s14;s15;s17;s17;s16;s16;s16;s19;s18;s3;s20;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32406.inp" -scrdir="/scratch/" chk=000146569-Freq.chk nprocshared=4 mem=3GB #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 000146569 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 16 14 14 14 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 1 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000070 0.000014 0.024180 0.004954 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.508414e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2210.5950482210 310 724 310 93 93 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 51 51 51 1.00e+00 60 F C22H25N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 322.2548999999998 AuxInfo=1/0/N:24,25,16,14,26,23,20,18,22,15,17,19,9,7,21,11,10,12,5,8,6,13,4,3,2,1/E:(1,2)/CRV:6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.2/rA:51ONNN2C3C3C3C3C3C3C3C3C3CC3CCC3CC3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s5;s5;s7;s6;s5;s8s9;s2s10;s3s4s8;s7;s10;s9;s3;s11;s17;s12;s1s15;s4s18;s20s21;s19;s19;s1;s2;s14;s14;s14;s15;s17;s17;s16;s16;s16;s19;s18;s3;s20;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3245562 0.1055687 0.0833719 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= 21321 NPrTT= 108501 LenC2= 17356 LenP2D= 53011. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 1.24D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 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= 300 300 300 300 300 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1090.96815597063 -1091.12508496317 -0.156928992540 -1091.32360732532 -0.198522362144 -1091.34248201870 -0.018874693387 -1091.39126357542 -0.048781556714 -1091.39409710682 -0.002833531398 -1091.39439173733 -0.000294630519 -1091.39447661340 -0.000084876066 -1091.39448455651 -0.000007943114 -1091.39464376918 -0.000159212668 -1091.39465950659 -0.000015737407 -1091.39465323915 0.000006267444 -1091.39466032720 -0.000007088054 -1091.39466056065 -0.000000233445 -1091.39466056303 -0.000000002382 -1091.39466056322 -0.000000000193 -1091.39466056323 -0.000000000006 -1091.39466056330 -0.000000000076 -1091.39466056 18 1.085873683582e+03 -6.959280997658e+03 2.571417605292e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 311188 IEndB= 311188 NGot= 402653184 MDV= 402455047 LenX= 402455047 LenY= 402358506 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= 51. Will process 52 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1 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= 402652360 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= 680000000 NMat= 156 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= 156 NMatS0= 156 NMatT0= 0 NMatD0= 156 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 2.02D-14 1.00D-09 XBig12= 1.40D+03 1.96D+01. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 2.02D-14 1.00D-09 XBig12= 2.76D+02 2.48D+00. 153 vectors produced by pass 2 Test12= 2.02D-14 1.00D-09 XBig12= 1.36D+00 7.23D-02. 153 vectors produced by pass 3 Test12= 2.02D-14 1.00D-09 XBig12= 6.34D-04 1.74D-03. 95 vectors produced by pass 4 Test12= 2.02D-14 1.00D-09 XBig12= 6.93D-08 1.62D-05. 13 vectors produced by pass 5 Test12= 2.02D-14 1.00D-09 XBig12= 1.03D-11 3.77D-07. 2 vectors produced by pass 6 Test12= 2.02D-14 1.00D-09 XBig12= 4.70D-15 5.17D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 722 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 308.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 469.439 25.650 308.726 -25.785 16.500 147.867 860.584 37.025 642.343 -82.082 62.295 250.281 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10565.400S 2017-07-20T22:16:11.000+02:00 -18.78516 -14.03606 -14.00796 -13.96733 -9.96538 -9.95696 -9.94777 -9.94134 -9.94105 -9.92029 -9.91574 -9.91317 -9.91289 -9.91161 -9.91106 -9.90983 -9.90834 -9.90682 -9.90679 -9.90073 -9.89837 -9.89459 -9.89052 -9.88149 -9.87569 -9.87448 -0.95979 -0.89628 -0.87506 -0.81203 -0.77395 -0.76884 -0.72763 -0.71435 -0.69928 -0.68201 -0.67585 -0.66028 -0.65269 -0.62730 -0.61224 -0.60554 -0.59687 -0.58402 -0.56122 -0.55228 -0.53310 -0.51611 -0.49888 -0.48319 -0.48116 -0.46383 -0.45448 -0.44761 -0.43179 -0.41941 -0.40888 -0.40841 -0.40236 -0.39592 -0.39413 -0.38625 -0.38407 -0.37617 -0.37351 -0.37302 -0.36528 -0.36382 -0.36205 -0.35529 -0.34971 -0.34528 -0.34140 -0.33240 -0.32758 -0.32052 -0.31844 -0.31667 -0.31003 -0.29890 -0.29239 -0.28316 -0.27900 -0.27616 -0.27248 -0.25961 -0.25335 -0.24200 -0.20470 -0.20074 -0.18999 -0.17058 -0.15289 -0.06777 -0.04062 -0.01676 -0.00396 0.01525 0.04313 0.04897 0.05488 0.06913 0.08858 0.09129 0.09447 0.10129 0.10936 0.11493 0.12008 0.12244 0.12362 0.12534 0.13122 0.13663 0.13995 0.14732 0.14895 0.15065 0.15242 0.15567 0.16112 0.16374 0.16828 0.17040 0.17362 0.17528 0.17735 0.18566 0.18765 0.19318 0.19472 0.19959 0.20197 0.20565 0.20802 0.21355 0.22368 0.22415 0.22876 0.23354 0.23704 0.24338 0.24588 0.25098 0.25808 0.26635 0.27001 0.27374 0.27993 0.28293 0.28539 0.28741 0.29517 0.30039 0.30171 0.30306 0.31049 0.31424 0.31554 0.32222 0.32737 0.33257 0.34293 0.34595 0.34926 0.35277 0.35729 0.36167 0.36336 0.36478 0.36746 0.37216 0.37581 0.38245 0.38780 0.39384 0.39819 0.40208 0.40391 0.40828 0.41323 0.41439 0.42688 0.43088 0.43271 0.43699 0.43968 0.44691 0.45256 0.45949 0.46268 0.47832 0.48248 0.48694 0.49131 0.49688 0.50368 0.51793 0.52606 0.53258 0.54152 0.55947 0.56436 0.57748 0.57997 0.60164 0.60598 0.61128 0.62089 0.62351 0.64772 0.65163 0.66270 0.66582 0.68259 0.69072 0.70934 0.71195 0.72333 0.75656 0.76692 0.78544 0.79208 0.79857 0.81090 0.81864 0.82461 0.84154 0.85197 0.86183 0.89809 0.89908 0.91798 0.92337 0.93669 0.95636 0.95830 0.96739 0.97093 0.97702 0.99044 1.00168 1.00650 1.02270 1.03125 1.04570 1.04955 1.05289 1.06013 1.06477 1.07641 1.08049 1.09427 1.09834 1.11734 1.12184 1.13156 1.13421 1.13892 1.15046 1.15242 1.17015 1.18498 1.19895 1.20379 1.21561 1.22882 1.23803 1.25247 1.26236 1.28206 1.29454 1.30558 1.31881 1.33122 1.37327 1.38893 1.40466 1.45337 1.46379 1.50825 1.52446 1.60851 1.80105 22.29422 22.45237 22.50104 22.51478 22.51797 22.56008 22.58683 22.59330 22.61924 22.62544 22.63232 22.64176 22.64509 22.67484 22.68477 22.69870 22.72327 22.73738 22.75777 22.79889 22.81887 22.86495 31.52163 31.53259 31.60598 41.56795 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 O N N N 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 H H -0.272880 -0.473474 -0.373990 -0.059614 0.024163 -0.036730 0.163205 0.028358 0.181971 0.171487 0.397039 0.207379 -0.023135 -0.905155 -0.478184 -0.839159 -0.394673 -0.375533 -0.031943 -0.389381 0.292102 -0.393520 -0.353645 -0.715516 -0.706247 -0.538758 0.297722 0.270244 0.219109 0.257052 0.256680 0.247074 0.199098 0.243191 0.243673 0.205858 0.247748 0.238485 0.326578 0.229748 0.227023 0.240483 0.196590 0.220009 0.218789 0.198202 0.214118 0.221593 0.242605 0.217229 0.216930 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 N N N C C C C C C C C C C C C C C C C C C C C C C -0.272880 -0.175752 -0.047412 -0.059614 0.024163 -0.036730 0.163205 0.028358 0.181971 0.171487 0.397039 0.207379 -0.023135 -0.158750 -0.221504 -0.146438 0.051500 -0.137048 0.215805 -0.159633 0.292102 -0.166497 -0.113162 -0.080127 -0.072334 0.138006 0.00000 -1.53184228e+00 1.40433189e-01 5.35013758e-01 4.69438594e+02 2.56503537e+01 3.08725886e+02 -2.57854346e+01 1.65000412e+01 1.47866987e+02 -3.3422 -0.0005 -0.0002 0.0006 5.1069 10.3098 28.2547 35.0226 48.0568 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.2432 34.8533 48.0387 56.4705 71.3812 75.2810 91.3809 105.7211 124.1862 136.7687 169.8974 179.3424 196.0201 206.3045 218.4354 225.9892 235.6270 255.5796 265.5551 267.0064 272.6548 282.9417 309.6971 341.1770 349.6306 358.0934 369.1269 392.9307 403.0724 410.2118 434.0580 439.6713 457.4296 471.3724 484.4263 511.7646 516.2252 533.3300 562.8160 592.7405 601.4042 611.7835 633.1969 647.3175 663.8202 682.3686 731.8166 735.2518 766.4149 784.8384 789.2903 795.3546 810.6395 821.8574 826.3951 853.2321 879.2676 884.9767 907.6191 917.1490 929.4403 940.1582 943.3614 959.2838 964.4283 1010.6641 1017.8417 1032.8930 1038.3118 1046.2058 1071.4078 1099.6100 1112.6734 1113.7903 1124.2689 1133.3689 1138.2025 1159.6516 1163.9387 1176.1449 1189.4415 1215.4688 1246.4212 1261.2770 1272.1727 1294.5191 1307.2098 1310.6917 1315.4604 1336.4895 1338.0868 1344.2871 1361.5580 1374.0845 1392.4023 1392.7731 1397.2021 1406.6888 1412.9027 1421.0063 1423.7554 1439.0751 1443.6233 1461.7840 1466.5932 1466.8708 1467.5107 1471.7601 1473.0476 1479.8871 1481.6885 1482.0135 1486.4695 1490.1353 1491.0211 1508.5065 1521.0793 1559.7142 1585.5471 1588.1233 1636.7742 1642.6372 2950.6440 2951.6094 2961.5454 2966.2484 2972.0107 2978.2635 3008.2629 3035.8591 3046.2853 3053.0044 3057.8173 3062.5038 3066.9655 3072.3486 3072.9567 3075.7069 3101.2434 3119.2712 3125.1311 3136.1949 3168.2710 3173.0809 3187.2809 3607.2331 3621.5088 3.5320 4.1526 3.0521 3.2878 3.5805 2.9545 3.6199 2.9592 1.5335 2.7882 3.4509 4.1720 3.3608 1.2571 1.7000 1.6337 1.9936 1.3639 3.5097 1.9445 2.1855 2.8142 3.2182 3.0349 3.0304 2.7674 3.3401 3.7861 5.8122 1.9520 3.9546 2.8296 1.2909 4.6186 5.4617 1.3753 2.8830 3.8210 4.9486 4.4349 4.6461 3.9457 4.6155 4.6195 4.5900 3.8695 5.2301 5.4758 4.3021 3.4936 1.6339 2.0331 2.6296 3.4913 3.8371 3.3741 1.5892 2.0635 1.3552 1.2340 2.9491 1.6996 1.4210 2.1378 1.8710 3.7124 3.9669 1.5052 1.5756 1.7156 2.9695 2.4534 2.2639 1.2588 2.5538 1.6155 2.3780 1.8099 1.5469 1.7896 2.5631 2.1061 1.5684 2.0290 2.2482 4.1963 1.7414 1.6996 1.6225 2.2200 1.5343 4.9947 1.4091 1.2334 1.2389 1.7045 1.4956 1.9508 4.6158 2.0450 1.8931 1.3604 1.2905 2.8701 1.0453 1.0503 1.0597 1.8622 1.1190 1.2316 1.4219 1.1010 1.3505 1.0591 1.7519 1.0918 2.8289 5.9440 6.9583 6.2936 6.7573 8.3745 1.0498 1.0333 1.0366 1.0368 1.0375 1.0653 1.0828 1.1036 1.0978 1.0984 1.0832 1.0969 1.0993 1.0970 1.0992 1.0985 1.0987 1.0987 1.0890 1.0892 1.0940 1.0948 1.0912 1.0771 1.0795 0.0017 0.0030 0.0041 0.0062 0.0107 0.0099 0.0178 0.0195 0.0139 0.0307 0.0587 0.0791 0.0761 0.0315 0.0478 0.0492 0.0652 0.0525 0.1458 0.0817 0.0957 0.1327 0.1819 0.2081 0.2183 0.2091 0.2681 0.3444 0.5564 0.1935 0.4390 0.3223 0.1591 0.6046 0.7551 0.2122 0.4527 0.6404 0.9236 0.9180 0.9901 0.8701 1.0903 1.1405 1.1917 1.0615 1.6503 1.7441 1.4889 1.2679 0.5997 0.7578 1.0181 1.3894 1.5439 1.4472 0.7239 0.9522 0.6577 0.6116 1.5010 0.8851 0.7451 1.1591 1.0253 2.2342 2.4214 0.9462 1.0008 1.1064 2.0084 1.7478 1.6514 0.9201 1.9018 1.2226 1.8151 1.4340 1.2348 1.4586 2.1365 1.8332 1.4356 1.9017 2.1438 4.1432 1.7533 1.7203 1.6542 2.3363 1.6186 5.3180 1.5391 1.3721 1.4152 1.9480 1.7202 2.2744 5.4291 2.4329 2.2610 1.6600 1.5846 3.6134 1.3247 1.3315 1.3446 2.3766 1.4306 1.5892 1.8392 1.4247 1.7581 1.3856 2.2947 1.4638 3.8563 8.5195 10.3065 9.3523 10.6659 13.3135 5.3851 5.3040 5.3567 5.3747 5.3995 5.5672 5.7735 5.9927 6.0022 6.0319 5.9673 6.0613 6.0925 6.1010 6.1153 6.1224 6.2258 6.2982 6.2663 6.3122 6.4702 6.4947 6.5314 8.2573 8.3419 0.1350 1.1767 0.0869 1.0358 0.1686 3.7763 3.1543 1.4105 1.1165 4.6153 2.9204 1.6132 0.3332 0.2930 1.9673 2.0441 3.4535 0.2007 0.3969 0.4817 0.9342 0.8272 0.2534 4.8400 11.2513 1.7930 5.8338 0.5116 0.2653 1.2323 0.8610 0.5119 93.6884 3.3860 5.6992 101.6787 6.3411 8.1971 6.2393 12.0147 0.5085 1.6175 0.9639 3.6251 8.9960 14.4555 19.7619 2.4667 0.9448 14.8340 30.5568 46.1418 6.3638 13.0870 10.3081 8.3246 22.1156 6.6759 1.8011 7.3874 0.6606 3.4058 2.7794 3.9827 9.2114 77.0132 1.2077 1.9636 0.2836 9.0788 39.6535 12.4869 5.6002 0.1828 16.9414 23.6846 3.5867 2.6991 7.9877 29.7252 208.0628 38.4375 3.8280 4.4328 60.0779 2.8875 9.2387 48.5062 111.5159 47.1887 56.3735 37.3348 8.9780 18.7983 45.3875 10.8357 2.9891 2.8703 3.0255 53.9065 54.1559 15.0984 10.1782 52.1989 12.7044 11.9182 7.1368 172.6412 40.8834 27.4359 16.5116 14.0950 44.4706 13.7824 38.9624 27.8459 412.2560 29.5718 198.3898 107.0129 52.1065 56.4104 24.8415 104.9082 32.0988 39.8628 52.5155 66.5262 10.3921 54.2595 17.6954 16.0038 17.1743 62.7790 30.5488 27.8560 59.1350 27.2874 4.3735 29.4745 27.9487 11.6635 17.7156 30.8277 3.0267 23.4423 43.3263 8 7 7 7 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 1 1 -0.07 0.04 -0.07 0.01 -0.01 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